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_A 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 0.000 176.698 176.600 0.164 0.000 1.382 535 E CA 0.000 56.529 56.400 0.214 0.000 0.976 535 E CB 0.000 29.772 29.700 0.120 0.000 0.812 536 T N -1.217 113.405 114.554 0.114 0.000 2.900 536 T HA 0.789 5.139 4.350 -0.000 0.000 0.295 536 T C -0.337 174.394 174.700 0.052 0.000 1.044 536 T CA 0.146 62.292 62.100 0.077 0.000 0.995 536 T CB 2.582 71.484 68.868 0.057 0.000 1.072 536 T HN 0.360 nan 8.240 nan 0.000 0.473 537 T N 0.517 115.085 114.554 0.023 0.000 2.681 537 T HA 0.761 5.111 4.350 -0.000 0.000 0.296 537 T C -1.368 173.306 174.700 -0.043 0.000 1.157 537 T CA -0.513 61.584 62.100 -0.005 0.000 1.025 537 T CB 1.566 70.431 68.868 -0.005 0.000 1.441 537 T HN 0.856 nan 8.240 nan 0.000 0.504 538 S N 0.445 116.114 115.700 -0.053 0.000 2.546 538 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 538 S C -1.430 173.137 174.600 -0.055 0.000 1.121 538 S CA -0.651 57.517 58.200 -0.052 0.000 0.887 538 S CB 1.989 65.174 63.200 -0.024 0.000 1.094 538 S HN 0.609 nan 8.310 nan 0.000 0.474 539 S N 2.946 118.637 115.700 -0.014 0.000 2.601 539 S HA 0.472 4.942 4.470 -0.000 0.000 0.312 539 S C -0.072 174.566 174.600 0.063 0.000 1.107 539 S CA -0.716 57.505 58.200 0.035 0.000 1.129 539 S CB -0.062 63.167 63.200 0.049 0.000 0.982 539 S HN 0.548 nan 8.310 nan 0.000 0.469 540 I N 0.647 121.176 120.570 -0.069 0.000 2.498 540 I HA 0.981 5.151 4.170 -0.000 0.000 0.301 540 I C 0.569 176.464 176.117 -0.370 0.000 0.984 540 I CA -0.623 60.535 61.300 -0.235 0.000 1.204 540 I CB 0.709 38.606 38.000 -0.172 0.000 1.362 540 I HN 0.655 nan 8.210 nan 0.000 0.471 541 G N 4.116 112.460 108.800 -0.760 0.000 2.488 541 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 541 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 541 G C -1.687 172.827 174.900 -0.644 0.000 1.339 541 G CA -0.506 44.215 45.100 -0.633 0.000 0.803 541 G HN 0.952 nan 8.290 nan 0.000 0.482 542 E N -0.752 119.350 120.200 -0.164 0.000 2.449 542 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 542 E C -1.344 175.346 176.600 0.150 0.000 0.992 542 E CA -1.023 55.406 56.400 0.048 0.000 0.807 542 E CB 2.304 32.015 29.700 0.019 0.000 1.350 542 E HN 0.711 nan 8.360 nan 0.000 0.462 543 K N -0.040 120.438 120.400 0.129 0.000 2.221 543 K HA 0.589 4.909 4.320 -0.000 0.000 0.258 543 K C -1.072 175.363 176.600 -0.275 0.000 0.944 543 K CA -0.881 55.340 56.287 -0.111 0.000 0.823 543 K CB 2.144 34.539 32.500 -0.175 0.000 1.113 543 K HN 0.347 nan 8.250 nan 0.000 0.431 544 V N 3.842 123.521 119.914 -0.392 0.000 2.588 544 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 544 V C -1.775 174.044 176.094 -0.459 0.000 1.042 544 V CA -0.691 61.411 62.300 -0.329 0.000 0.877 544 V CB 0.620 32.368 31.823 -0.126 0.000 0.996 544 V HN 0.873 nan 8.190 nan 0.000 0.425 545 W N 3.996 125.162 121.300 -0.224 0.000 2.338 545 W HA 0.554 5.214 4.660 -0.000 0.000 0.307 545 W C 0.029 176.517 176.519 -0.053 0.000 1.167 545 W CA -0.250 56.988 57.345 -0.178 0.000 1.208 545 W CB 1.161 30.442 29.460 -0.298 0.000 1.228 545 W HN 0.634 nan 8.180 nan 0.000 0.499 546 D N 3.782 124.336 120.400 0.257 0.000 2.460 546 D HA 0.078 4.718 4.640 -0.000 0.000 0.268 546 D C -0.520 175.922 176.300 0.236 0.000 1.153 546 D CA -0.211 53.898 54.000 0.181 0.000 0.929 546 D CB 0.029 40.900 40.800 0.119 0.000 1.015 546 D HN 0.471 nan 8.370 nan 0.000 0.502 547 D N 1.420 121.940 120.400 0.201 0.000 2.940 547 D HA 0.083 4.723 4.640 -0.000 0.000 0.366 547 D C 0.003 176.327 176.300 0.040 0.000 1.446 547 D CA -0.499 53.590 54.000 0.149 0.000 0.780 547 D CB -0.213 40.679 40.800 0.152 0.000 1.206 547 D HN 0.125 nan 8.370 nan 0.000 0.454 548 K N 1.051 121.484 120.400 0.054 0.000 3.156 548 K HA -0.236 4.084 4.320 -0.000 0.000 0.266 548 K C -0.897 175.698 176.600 -0.007 0.000 0.966 548 K CA 0.946 57.248 56.287 0.024 0.000 0.719 548 K CB -1.470 31.046 32.500 0.026 0.000 1.333 548 K HN 0.457 nan 8.250 nan 0.000 0.468 549 D N -0.127 120.271 120.400 -0.003 0.000 2.689 549 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 549 D C 0.104 176.361 176.300 -0.072 0.000 1.148 549 D CA 1.279 55.263 54.000 -0.027 0.000 0.656 549 D CB -0.951 39.841 40.800 -0.014 0.000 1.050 549 D HN 0.675 nan 8.370 nan 0.000 0.426 550 N N -0.674 117.958 118.700 -0.115 0.000 2.710 550 N HA -0.312 4.428 4.740 -0.000 0.000 0.249 550 N C 1.236 176.646 175.510 -0.167 0.000 1.059 550 N CA 1.675 54.611 53.050 -0.189 0.000 0.720 550 N CB -0.522 37.841 38.487 -0.208 0.000 0.983 550 N HN 0.764 nan 8.380 nan 0.000 0.544 551 Q N -1.786 117.935 119.800 -0.133 0.000 2.181 551 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 551 Q C 0.839 176.772 176.000 -0.111 0.000 0.980 551 Q CA 1.881 57.628 55.803 -0.093 0.000 0.862 551 Q CB -0.171 28.537 28.738 -0.051 0.000 0.905 551 Q HN 0.362 nan 8.270 nan 0.000 0.429 552 D N -0.030 120.253 120.400 -0.194 0.000 2.355 552 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 552 D C 0.791 176.991 176.300 -0.166 0.000 1.004 552 D CA 1.035 54.933 54.000 -0.171 0.000 0.880 552 D CB 0.129 40.790 40.800 -0.232 0.000 0.911 552 D HN 0.537 nan 8.370 nan 0.000 0.528 553 G N 1.040 109.725 108.800 -0.192 0.000 2.179 553 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 553 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 553 G C 1.224 176.039 174.900 -0.143 0.000 1.010 553 G CA 0.378 45.390 45.100 -0.146 0.000 0.736 553 G HN 0.218 nan 8.290 nan 0.000 0.513 554 K N -0.295 119.983 120.400 -0.205 0.000 2.404 554 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 554 K C 1.359 177.935 176.600 -0.040 0.000 1.023 554 K CA -0.244 55.988 56.287 -0.092 0.000 1.094 554 K CB 0.266 32.734 32.500 -0.052 0.000 0.841 554 K HN 0.590 nan 8.250 nan 0.000 0.523 555 R N 3.010 123.397 120.500 -0.188 0.000 2.489 555 R HA 0.038 4.378 4.340 -0.000 0.000 0.287 555 R C -2.114 173.967 176.300 -0.364 0.000 1.053 555 R CA -0.842 54.999 56.100 -0.432 0.000 1.036 555 R CB 0.340 30.181 30.300 -0.764 0.000 0.966 555 R HN -0.066 nan 8.270 nan 0.000 0.432 556 P HA 0.119 nan 4.420 nan 0.000 0.278 556 P C -0.508 176.770 177.300 -0.038 0.000 1.258 556 P CA -0.366 62.654 63.100 -0.132 0.000 0.811 556 P CB 0.891 32.569 31.700 -0.036 0.000 1.063 557 E N 0.106 120.344 120.200 0.065 0.000 2.427 557 E HA -0.035 4.315 4.350 -0.000 0.000 0.196 557 E C 0.580 177.325 176.600 0.242 0.000 1.028 557 E CA 0.997 57.481 56.400 0.139 0.000 0.864 557 E CB 0.069 29.799 29.700 0.050 0.000 0.813 557 E HN 0.579 nan 8.360 nan 0.000 0.514 558 K N -1.371 119.196 120.400 0.278 0.000 2.597 558 K HA 0.454 4.774 4.320 -0.000 0.000 0.282 558 K C -0.757 176.023 176.600 0.301 0.000 0.975 558 K CA -0.854 55.612 56.287 0.299 0.000 0.867 558 K CB 1.828 34.394 32.500 0.110 0.000 1.465 558 K HN -0.128 nan 8.250 nan 0.000 0.417 559 V N -1.992 118.101 119.914 0.298 0.000 3.040 559 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 559 V C -1.017 175.129 176.094 0.087 0.000 1.115 559 V CA -0.706 61.699 62.300 0.174 0.000 0.998 559 V CB 1.971 33.875 31.823 0.136 0.000 1.042 559 V HN 0.795 nan 8.190 nan 0.000 0.433 560 S N 1.550 117.273 115.700 0.039 0.000 2.498 560 S HA 0.724 5.194 4.470 -0.000 0.000 0.317 560 S C -0.460 174.127 174.600 -0.021 0.000 1.090 560 S CA -0.507 57.701 58.200 0.013 0.000 1.089 560 S CB 1.423 64.642 63.200 0.031 0.000 0.997 560 S HN 0.793 nan 8.310 nan 0.000 0.470 561 V N 4.729 124.605 119.914 -0.063 0.000 2.427 561 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 561 V C -0.160 175.951 176.094 0.029 0.000 1.034 561 V CA -0.899 61.337 62.300 -0.106 0.000 0.893 561 V CB 1.318 32.907 31.823 -0.390 0.000 0.982 561 V HN 0.759 nan 8.190 nan 0.000 0.452 562 N N 4.130 122.828 118.700 -0.003 0.000 2.362 562 N HA 0.473 5.213 4.740 -0.000 0.000 0.298 562 N C -1.085 174.351 175.510 -0.123 0.000 1.048 562 N CA -0.535 52.507 53.050 -0.012 0.000 0.858 562 N CB 2.750 41.230 38.487 -0.011 0.000 1.218 562 N HN 0.507 nan 8.380 nan 0.000 0.488 563 L N 2.821 123.864 121.223 -0.300 0.000 2.295 563 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 563 L C -1.033 175.730 176.870 -0.178 0.000 1.035 563 L CA -0.545 54.018 54.840 -0.462 0.000 0.806 563 L CB 0.777 42.155 42.059 -1.135 0.000 1.214 563 L HN 0.328 nan 8.230 nan 0.000 0.426 564 L N 4.626 125.812 121.223 -0.062 0.000 2.362 564 L HA 0.588 4.928 4.340 -0.000 0.000 0.275 564 L C -0.168 176.714 176.870 0.020 0.000 0.998 564 L CA -0.651 54.180 54.840 -0.015 0.000 0.820 564 L CB 1.842 43.892 42.059 -0.015 0.000 1.270 564 L HN 0.657 nan 8.230 nan 0.000 0.415 565 A N 2.508 125.307 122.820 -0.034 0.000 2.277 565 A HA 0.450 4.770 4.320 -0.000 0.000 0.318 565 A C 0.301 177.794 177.584 -0.151 0.000 1.339 565 A CA -0.418 51.506 52.037 -0.189 0.000 0.875 565 A CB -0.165 18.758 19.000 -0.128 0.000 1.158 565 A HN 0.993 nan 8.150 nan 0.000 0.514 566 N N 1.687 120.290 118.700 -0.161 0.000 2.740 566 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 566 N C 0.916 176.387 175.510 -0.064 0.000 1.062 566 N CA 0.962 53.959 53.050 -0.089 0.000 0.704 566 N CB -0.856 37.578 38.487 -0.088 0.000 0.968 566 N HN 1.906 nan 8.380 nan 0.000 0.547 567 G N -0.300 108.473 108.800 -0.046 0.000 2.184 567 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 567 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 567 G C -0.188 174.684 174.900 -0.046 0.000 0.975 567 G CA 0.682 45.754 45.100 -0.047 0.000 0.642 567 G HN 0.625 nan 8.290 nan 0.000 0.536 568 E N 0.453 120.629 120.200 -0.039 0.000 2.151 568 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 568 E C 0.224 176.814 176.600 -0.017 0.000 0.936 568 E CA -0.869 55.516 56.400 -0.025 0.000 0.777 568 E CB 0.553 30.242 29.700 -0.018 0.000 1.108 568 E HN 0.224 nan 8.360 nan 0.000 0.401 569 K N 4.456 124.849 120.400 -0.011 0.000 2.336 569 K HA 0.055 4.375 4.320 -0.000 0.000 0.290 569 K C 0.620 177.217 176.600 -0.004 0.000 1.067 569 K CA -0.022 56.258 56.287 -0.012 0.000 0.962 569 K CB 0.408 32.907 32.500 -0.002 0.000 1.008 569 K HN 0.452 nan 8.250 nan 0.000 0.467 570 V N 0.829 120.735 119.914 -0.012 0.000 3.523 570 V HA 0.298 4.418 4.120 -0.000 0.000 0.255 570 V C 0.176 176.280 176.094 0.017 0.000 1.226 570 V CA 0.210 62.515 62.300 0.008 0.000 1.092 570 V CB -0.179 31.659 31.823 0.024 0.000 0.817 570 V HN 0.606 nan 8.190 nan 0.000 0.458 571 K N -0.252 120.142 120.400 -0.010 0.000 2.536 571 K HA 0.725 5.045 4.320 -0.000 0.000 0.269 571 K C -1.295 175.385 176.600 0.133 0.000 0.965 571 K CA -0.413 55.922 56.287 0.080 0.000 0.860 571 K CB 2.633 35.231 32.500 0.163 0.000 1.423 571 K HN 0.208 nan 8.250 nan 0.000 0.438 572 T N 1.150 115.845 114.554 0.235 0.000 2.900 572 T HA 0.611 4.961 4.350 -0.000 0.000 0.303 572 T C -1.302 173.514 174.700 0.192 0.000 1.142 572 T CA -0.765 61.464 62.100 0.215 0.000 1.007 572 T CB 1.245 70.174 68.868 0.101 0.000 1.156 572 T HN 0.306 nan 8.240 nan 0.000 0.490 573 L N 1.626 122.914 121.223 0.109 0.000 2.482 573 L HA 0.456 4.796 4.340 -0.000 0.000 0.263 573 L C -1.195 175.652 176.870 -0.038 0.000 0.957 573 L CA -1.100 53.721 54.840 -0.032 0.000 0.836 573 L CB 2.455 44.375 42.059 -0.231 0.000 1.324 573 L HN 0.559 nan 8.230 nan 0.000 0.406 574 D N 2.357 122.737 120.400 -0.033 0.000 2.277 574 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 574 D C -0.510 175.770 176.300 -0.033 0.000 1.134 574 D CA -0.049 53.941 54.000 -0.016 0.000 0.863 574 D CB 2.505 43.299 40.800 -0.011 0.000 1.143 574 D HN -0.004 nan 8.370 nan 0.000 0.458 575 V N 2.812 122.731 119.914 0.008 0.000 2.370 575 V HA 0.468 4.588 4.120 -0.000 0.000 0.283 575 V C 0.742 176.799 176.094 -0.062 0.000 1.023 575 V CA -0.405 61.910 62.300 0.025 0.000 0.857 575 V CB 1.398 33.310 31.823 0.148 0.000 0.985 575 V HN 0.734 nan 8.190 nan 0.000 0.443 576 T N 0.290 114.615 114.554 -0.382 0.000 2.742 576 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 576 T C 1.177 175.042 174.700 -1.391 0.000 1.025 576 T CA 0.122 61.688 62.100 -0.890 0.000 1.020 576 T CB 1.566 70.170 68.868 -0.439 0.000 1.317 576 T HN 0.551 nan 8.240 nan 0.000 0.538 577 S N -0.203 114.683 115.700 -1.357 0.000 2.402 577 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 577 S C 1.573 175.893 174.600 -0.465 0.000 1.021 577 S CA 0.980 58.608 58.200 -0.953 0.000 0.974 577 S CB -0.845 62.142 63.200 -0.354 0.000 0.800 577 S HN 0.773 nan 8.310 nan 0.000 0.484 578 E N 1.217 121.203 120.200 -0.356 0.000 2.160 578 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 578 E C 1.929 178.414 176.600 -0.191 0.000 0.991 578 E CA 1.555 57.829 56.400 -0.211 0.000 0.810 578 E CB -0.309 29.291 29.700 -0.167 0.000 0.742 578 E HN 0.855 nan 8.360 nan 0.000 0.466 579 T N -2.079 112.328 114.554 -0.245 0.000 3.105 579 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 579 T C 0.625 175.237 174.700 -0.147 0.000 1.047 579 T CA -0.206 61.795 62.100 -0.165 0.000 0.944 579 T CB 0.131 68.918 68.868 -0.137 0.000 1.016 579 T HN 0.029 nan 8.240 nan 0.000 0.544 580 N N 0.835 119.404 118.700 -0.218 0.000 2.776 580 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 580 N C -0.779 174.757 175.510 0.044 0.000 1.111 580 N CA 0.936 53.923 53.050 -0.105 0.000 0.711 580 N CB -1.949 36.533 38.487 -0.009 0.000 1.065 580 N HN 0.847 nan 8.380 nan 0.000 0.556 581 W N -1.076 120.267 121.300 0.071 0.000 4.849 581 W HA -0.275 4.385 4.660 0.000 0.000 0.358 581 W C 0.526 177.083 176.519 0.064 0.000 1.331 581 W CA 0.672 58.069 57.345 0.087 0.000 0.844 581 W CB -1.691 27.836 29.460 0.112 0.000 2.434 581 W HN 0.106 nan 8.180 nan 0.000 1.458 582 K N 0.027 120.517 120.400 0.150 0.000 2.281 582 K HA 0.736 5.056 4.320 -0.000 0.000 0.242 582 K C -0.425 176.228 176.600 0.089 0.000 0.971 582 K CA -0.971 55.355 56.287 0.064 0.000 0.834 582 K CB 2.235 34.722 32.500 -0.021 0.000 1.181 582 K HN 0.008 nan 8.250 nan 0.000 0.435 583 Y N -1.646 118.621 120.300 -0.056 0.000 2.624 583 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 583 Y C -1.537 174.271 175.900 -0.154 0.000 1.155 583 Y CA -1.064 56.953 58.100 -0.138 0.000 1.046 583 Y CB 1.752 40.123 38.460 -0.149 0.000 1.316 583 Y HN 0.640 nan 8.280 nan 0.000 0.457 584 E N 1.929 122.039 120.200 -0.151 0.000 2.388 584 E HA 0.417 4.767 4.350 -0.000 0.000 0.289 584 E C -2.426 174.020 176.600 -0.256 0.000 0.944 584 E CA -0.689 55.610 56.400 -0.168 0.000 0.792 584 E CB 1.469 31.084 29.700 -0.142 0.000 1.239 584 E HN 0.599 nan 8.360 nan 0.000 0.412 585 F N 4.156 124.128 119.950 0.038 0.000 2.334 585 F HA 0.347 4.874 4.527 -0.000 0.000 0.367 585 F C 0.740 176.508 175.800 -0.053 0.000 1.115 585 F CA -0.709 57.288 58.000 -0.004 0.000 1.116 585 F CB 0.838 39.820 39.000 -0.030 0.000 1.230 585 F HN 0.126 nan 8.300 nan 0.000 0.484 586 K N 1.297 121.736 120.400 0.066 0.000 2.132 586 K HA 0.069 4.389 4.320 -0.000 0.000 0.240 586 K C -0.271 176.349 176.600 0.033 0.000 1.036 586 K CA -0.560 55.744 56.287 0.028 0.000 0.888 586 K CB 0.256 32.761 32.500 0.007 0.000 1.071 586 K HN 0.515 nan 8.250 nan 0.000 0.502 587 D N 1.023 121.433 120.400 0.016 0.000 7.152 587 D HA -0.206 4.434 4.640 -0.000 0.000 0.171 587 D C -0.554 175.760 176.300 0.023 0.000 1.168 587 D CA 1.031 55.043 54.000 0.020 0.000 0.899 587 D CB -0.751 40.065 40.800 0.026 0.000 1.500 587 D HN 0.263 nan 8.370 nan 0.000 0.850 588 L N 3.193 124.416 121.223 0.001 0.000 2.381 588 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 588 L C -2.019 174.897 176.870 0.076 0.000 0.997 588 L CA -2.130 52.714 54.840 0.007 0.000 0.818 588 L CB 2.488 44.441 42.059 -0.177 0.000 1.310 588 L HN 0.026 nan 8.230 nan 0.000 0.416 589 P HA 0.079 nan 4.420 nan 0.000 0.269 589 P C -0.584 176.824 177.300 0.179 0.000 1.215 589 P CA -0.196 62.997 63.100 0.154 0.000 0.780 589 P CB 1.479 33.267 31.700 0.146 0.000 0.898 590 K N 0.986 121.451 120.400 0.109 0.000 2.244 590 K HA 0.055 4.375 4.320 -0.000 0.000 0.200 590 K C 0.173 176.547 176.600 -0.376 0.000 1.052 590 K CA 0.990 57.198 56.287 -0.132 0.000 0.980 590 K CB 0.075 32.394 32.500 -0.302 0.000 0.838 590 K HN 0.485 nan 8.250 nan 0.000 0.481 591 Y N 0.310 120.645 120.300 0.058 0.000 2.468 591 Y HA 0.237 4.787 4.550 -0.000 0.000 0.342 591 Y C -0.482 175.428 175.900 0.018 0.000 1.021 591 Y CA -1.940 56.176 58.100 0.026 0.000 1.079 591 Y CB 1.223 39.697 38.460 0.023 0.000 1.226 591 Y HN -0.111 nan 8.280 nan 0.000 0.460 592 D N 2.346 122.827 120.400 0.135 0.000 2.458 592 D HA 0.224 4.864 4.640 -0.000 0.000 0.258 592 D C -0.916 175.429 176.300 0.075 0.000 1.134 592 D CA -0.441 53.604 54.000 0.075 0.000 0.915 592 D CB -0.114 40.695 40.800 0.016 0.000 1.028 592 D HN 0.718 nan 8.370 nan 0.000 0.508 593 E N 1.998 122.245 120.200 0.078 0.000 2.257 593 E HA -0.179 4.171 4.350 -0.000 0.000 0.217 593 E C 0.959 177.591 176.600 0.054 0.000 1.248 593 E CA 0.358 56.788 56.400 0.050 0.000 0.691 593 E CB -1.386 28.334 29.700 0.033 0.000 1.185 593 E HN 0.847 nan 8.360 nan 0.000 0.377 594 G N 0.616 109.458 108.800 0.070 0.000 3.329 594 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.220 594 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.220 594 G C 0.472 175.474 174.900 0.170 0.000 1.358 594 G CA 0.488 45.623 45.100 0.058 0.000 0.856 594 G HN 0.436 nan 8.290 nan 0.000 0.551 595 K N 1.529 122.007 120.400 0.130 0.000 2.469 595 K HA 0.243 4.563 4.320 -0.000 0.000 0.274 595 K C -0.126 176.563 176.600 0.148 0.000 0.983 595 K CA -0.051 56.308 56.287 0.120 0.000 0.974 595 K CB 0.295 32.824 32.500 0.048 0.000 0.913 595 K HN 0.119 nan 8.250 nan 0.000 0.493 596 K N 4.691 125.130 120.400 0.066 0.000 2.285 596 K HA 0.209 4.529 4.320 -0.000 0.000 0.286 596 K C -0.091 176.420 176.600 -0.149 0.000 1.072 596 K CA -0.349 55.862 56.287 -0.127 0.000 0.913 596 K CB 0.282 32.703 32.500 -0.131 0.000 1.067 596 K HN 0.535 nan 8.250 nan 0.000 0.479 597 I N 2.822 123.256 120.570 -0.227 0.000 2.618 597 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 597 I C 0.839 176.717 176.117 -0.399 0.000 1.146 597 I CA 0.066 61.163 61.300 -0.338 0.000 1.425 597 I CB 0.414 38.100 38.000 -0.523 0.000 1.383 597 I HN 0.412 nan 8.210 nan 0.000 0.562 598 E N 6.883 126.890 120.200 -0.322 0.000 2.046 598 E HA 0.222 4.572 4.350 -0.000 0.000 0.279 598 E C -1.549 174.896 176.600 -0.259 0.000 0.989 598 E CA -0.323 55.963 56.400 -0.190 0.000 0.798 598 E CB 0.295 29.974 29.700 -0.034 0.000 1.086 598 E HN 0.210 nan 8.360 nan 0.000 0.399 599 Y N 2.757 123.046 120.300 -0.018 0.000 2.308 599 Y HA 0.424 4.974 4.550 0.000 0.000 0.329 599 Y C 0.789 176.678 175.900 -0.018 0.000 1.111 599 Y CA -0.217 57.863 58.100 -0.033 0.000 1.179 599 Y CB 1.589 40.022 38.460 -0.044 0.000 1.201 599 Y HN 0.517 nan 8.280 nan 0.000 0.483 600 T N -0.225 114.410 114.554 0.136 0.000 2.864 600 T HA 0.793 5.143 4.350 -0.000 0.000 0.299 600 T C -0.971 173.753 174.700 0.040 0.000 1.166 600 T CA -0.936 61.209 62.100 0.076 0.000 1.007 600 T CB 1.185 70.082 68.868 0.047 0.000 1.219 600 T HN 0.644 nan 8.240 nan 0.000 0.506 601 V N -1.022 118.912 119.914 0.034 0.000 2.876 601 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 601 V C -0.283 175.807 176.094 -0.007 0.000 1.085 601 V CA -0.379 61.925 62.300 0.006 0.000 0.945 601 V CB 1.332 33.192 31.823 0.062 0.000 1.017 601 V HN 1.511 nan 8.190 nan 0.000 0.428 602 T N -0.099 114.440 114.554 -0.025 0.000 2.887 602 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 602 T C -0.885 173.796 174.700 -0.032 0.000 1.087 602 T CA -0.526 61.561 62.100 -0.022 0.000 1.009 602 T CB 2.310 71.173 68.868 -0.009 0.000 1.203 602 T HN 1.176 nan 8.240 nan 0.000 0.518 603 E N 0.444 120.630 120.200 -0.022 0.000 2.256 603 E HA 0.333 4.683 4.350 -0.000 0.000 0.268 603 E C -1.329 175.280 176.600 0.016 0.000 0.877 603 E CA -0.705 55.679 56.400 -0.026 0.000 0.757 603 E CB 1.465 31.129 29.700 -0.060 0.000 1.183 603 E HN 0.606 nan 8.360 nan 0.000 0.418 604 D N 2.526 122.942 120.400 0.028 0.000 2.488 604 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 604 D C -0.056 176.298 176.300 0.089 0.000 1.138 604 D CA 0.491 54.532 54.000 0.069 0.000 0.873 604 D CB 0.320 41.159 40.800 0.065 0.000 1.183 604 D HN 0.434 nan 8.370 nan 0.000 0.458 605 H N 1.215 120.315 119.070 0.050 0.000 3.173 605 H HA 0.045 4.601 4.556 -0.000 0.000 0.311 605 H C -0.921 174.461 175.328 0.091 0.000 0.972 605 H CA 0.424 56.512 56.048 0.067 0.000 1.384 605 H CB 0.296 30.102 29.762 0.073 0.000 1.349 605 H HN -0.029 nan 8.280 nan 0.000 0.582 606 V N 6.900 126.459 119.914 -0.592 0.000 2.448 606 V HA 0.143 4.263 4.120 -0.000 0.000 0.295 606 V C 0.269 176.060 176.094 -0.504 0.000 1.025 606 V CA -1.144 60.933 62.300 -0.371 0.000 0.859 606 V CB 1.312 33.094 31.823 -0.068 0.000 0.988 606 V HN 0.825 nan 8.190 nan 0.000 0.431 607 K N 3.784 124.037 120.400 -0.246 0.000 2.472 607 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 607 K C 0.271 177.001 176.600 0.216 0.000 1.028 607 K CA 0.571 56.881 56.287 0.038 0.000 1.045 607 K CB 0.052 32.628 32.500 0.126 0.000 0.902 607 K HN 0.810 nan 8.250 nan 0.000 0.478 608 D N 1.357 121.866 120.400 0.182 0.000 3.079 608 D HA -0.227 4.413 4.640 -0.000 0.000 0.214 608 D C -1.223 175.056 176.300 -0.035 0.000 1.145 608 D CA 1.299 55.341 54.000 0.069 0.000 0.958 608 D CB -1.297 39.549 40.800 0.077 0.000 1.117 608 D HN 0.448 nan 8.370 nan 0.000 0.416 609 Y N -0.322 120.034 120.300 0.094 0.000 2.409 609 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 609 Y C 0.691 176.633 175.900 0.069 0.000 0.973 609 Y CA -0.503 57.666 58.100 0.114 0.000 1.064 609 Y CB 2.021 40.582 38.460 0.169 0.000 1.207 609 Y HN -0.348 nan 8.280 nan 0.000 0.452 610 T N 2.722 117.385 114.554 0.181 0.000 2.749 610 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 610 T C -0.235 174.525 174.700 0.100 0.000 0.970 610 T CA -0.558 61.607 62.100 0.109 0.000 0.980 610 T CB 0.491 69.387 68.868 0.047 0.000 0.924 610 T HN 0.511 nan 8.240 nan 0.000 0.456 611 T N 3.788 118.381 114.554 0.065 0.000 2.845 611 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 611 T C -0.417 174.270 174.700 -0.021 0.000 0.980 611 T CA -0.632 61.475 62.100 0.012 0.000 1.071 611 T CB 0.840 69.708 68.868 -0.001 0.000 0.941 611 T HN 0.537 nan 8.240 nan 0.000 0.487 612 D N 2.818 123.194 120.400 -0.041 0.000 2.593 612 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 612 D C -0.877 175.389 176.300 -0.058 0.000 1.140 612 D CA -0.420 53.548 54.000 -0.053 0.000 0.855 612 D CB 1.179 41.954 40.800 -0.043 0.000 1.267 612 D HN 0.405 nan 8.370 nan 0.000 0.532 613 I N 3.466 124.000 120.570 -0.060 0.000 2.354 613 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 613 I C 0.188 176.283 176.117 -0.037 0.000 0.989 613 I CA -0.643 60.631 61.300 -0.042 0.000 1.188 613 I CB 1.429 39.407 38.000 -0.037 0.000 1.342 613 I HN 0.185 nan 8.210 nan 0.000 0.457 614 N N 5.709 124.398 118.700 -0.019 0.000 2.746 614 N HA 0.196 4.936 4.740 -0.000 0.000 0.250 614 N C 0.017 175.529 175.510 0.002 0.000 1.146 614 N CA -0.151 52.889 53.050 -0.016 0.000 0.828 614 N CB 1.526 40.002 38.487 -0.019 0.000 1.158 614 N HN 0.867 nan 8.380 nan 0.000 0.519 615 G N 2.472 111.278 108.800 0.009 0.000 2.137 615 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.241 615 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.241 615 G C 0.772 175.698 174.900 0.043 0.000 0.689 615 G CA 1.342 46.457 45.100 0.026 0.000 1.099 615 G HN 0.732 nan 8.290 nan 0.000 0.332 616 T N -0.845 113.758 114.554 0.082 0.000 10.716 616 T HA -0.257 4.093 4.350 -0.000 0.000 0.368 616 T C 1.233 176.012 174.700 0.132 0.000 1.780 616 T CA 2.273 64.453 62.100 0.133 0.000 2.855 616 T CB -1.319 67.585 68.868 0.059 0.000 2.435 616 T HN 1.377 nan 8.240 nan 0.000 0.858 617 T N 2.628 117.217 114.554 0.059 0.000 2.727 617 T HA 0.629 4.979 4.350 -0.000 0.000 0.298 617 T C 0.132 174.844 174.700 0.020 0.000 0.942 617 T CA -0.144 61.977 62.100 0.035 0.000 0.997 617 T CB 0.342 69.209 68.868 -0.002 0.000 0.917 617 T HN 0.332 nan 8.240 nan 0.000 0.487 618 I N 3.540 124.121 120.570 0.020 0.000 2.312 618 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 618 I C 0.409 176.434 176.117 -0.153 0.000 1.008 618 I CA -0.540 60.727 61.300 -0.055 0.000 1.226 618 I CB 1.266 39.231 38.000 -0.058 0.000 1.371 618 I HN 0.450 nan 8.210 nan 0.000 0.468 619 T N 5.246 119.717 114.554 -0.138 0.000 2.779 619 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 619 T C -0.196 174.415 174.700 -0.148 0.000 0.987 619 T CA -0.743 61.261 62.100 -0.160 0.000 0.966 619 T CB 0.727 69.548 68.868 -0.078 0.000 0.933 619 T HN 0.395 nan 8.240 nan 0.000 0.442 620 N N 3.390 121.966 118.700 -0.208 0.000 2.476 620 N HA 0.263 5.003 4.740 -0.000 0.000 0.257 620 N C -0.638 175.059 175.510 0.311 0.000 0.970 620 N CA -0.530 52.511 53.050 -0.015 0.000 0.938 620 N CB 1.758 40.049 38.487 -0.326 0.000 1.144 620 N HN 0.463 nan 8.380 nan 0.000 0.500 621 K N 1.756 122.329 120.400 0.288 0.000 2.183 621 K HA 0.165 4.485 4.320 -0.000 0.000 0.274 621 K C -0.497 176.206 176.600 0.171 0.000 1.009 621 K CA -0.675 55.754 56.287 0.237 0.000 0.888 621 K CB 1.370 33.930 32.500 0.100 0.000 1.078 621 K HN 0.366 nan 8.250 nan 0.000 0.459 622 Y N 3.034 123.253 120.300 -0.135 0.000 2.605 622 Y HA -0.022 4.528 4.550 0.000 0.000 0.336 622 Y C -0.065 175.666 175.900 -0.281 0.000 1.111 622 Y CA 0.040 57.799 58.100 -0.568 0.000 1.422 622 Y CB 0.146 38.348 38.460 -0.430 0.000 1.193 622 Y HN 0.578 nan 8.280 nan 0.000 0.526 623 T N 6.808 121.013 114.554 -0.581 0.000 3.305 623 T HA 0.326 4.676 4.350 -0.000 0.000 0.348 623 T C -3.106 171.301 174.700 -0.489 0.000 1.394 623 T CA -2.004 59.831 62.100 -0.442 0.000 1.549 623 T CB 0.806 69.563 68.868 -0.186 0.000 0.962 623 T HN 0.446 nan 8.240 nan 0.000 0.609 624 P HA 0.202 nan 4.420 nan 0.000 0.261 624 P C 1.234 178.410 177.300 -0.207 0.000 1.183 624 P CA 1.234 64.055 63.100 -0.466 0.000 0.761 624 P CB 0.379 31.787 31.700 -0.486 0.000 0.785 625 G N 2.334 111.074 108.800 -0.100 0.000 2.225 625 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 625 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 625 G C -0.012 174.881 174.900 -0.012 0.000 0.988 625 G CA 0.075 45.154 45.100 -0.034 0.000 0.625 625 G HN 0.593 nan 8.290 nan 0.000 0.527 626 E N -0.876 119.302 120.200 -0.037 0.000 2.339 626 E HA 0.767 5.117 4.350 -0.000 0.000 0.262 626 E C -0.233 176.384 176.600 0.028 0.000 0.934 626 E CA -0.126 56.269 56.400 -0.009 0.000 0.802 626 E CB 2.394 32.072 29.700 -0.037 0.000 1.275 626 E HN 0.163 nan 8.360 nan 0.000 0.427 627 T N -0.659 113.917 114.554 0.036 0.000 2.658 627 T HA 0.354 4.704 4.350 -0.000 0.000 0.306 627 T C -1.605 173.114 174.700 0.031 0.000 1.544 627 T CA -0.374 61.782 62.100 0.093 0.000 0.991 627 T CB 0.929 69.948 68.868 0.251 0.000 1.774 627 T HN 0.546 nan 8.240 nan 0.000 0.479 628 S N 0.174 115.915 115.700 0.068 0.000 2.715 628 S HA 0.960 5.430 4.470 -0.000 0.000 0.307 628 S C -0.817 173.792 174.600 0.016 0.000 1.119 628 S CA -0.415 57.805 58.200 0.032 0.000 0.937 628 S CB 1.674 64.902 63.200 0.047 0.000 1.150 628 S HN 1.402 nan 8.310 nan 0.000 0.521 629 A N 0.610 123.467 122.820 0.062 0.000 2.455 629 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 629 A C -0.623 177.057 177.584 0.160 0.000 1.040 629 A CA -0.702 51.402 52.037 0.112 0.000 0.697 629 A CB 1.503 20.575 19.000 0.119 0.000 1.265 629 A HN 0.760 nan 8.150 nan 0.000 0.407 630 T N 1.235 115.851 114.554 0.104 0.000 2.841 630 T HA 0.604 4.954 4.350 -0.000 0.000 0.283 630 T C -1.029 173.707 174.700 0.059 0.000 1.000 630 T CA -0.474 61.636 62.100 0.018 0.000 0.977 630 T CB 1.493 70.353 68.868 -0.014 0.000 0.979 630 T HN 1.193 nan 8.240 nan 0.000 0.446 631 V N 3.408 123.321 119.914 -0.002 0.000 2.588 631 V HA 0.777 4.897 4.120 -0.000 0.000 0.304 631 V C -0.876 175.226 176.094 0.012 0.000 1.042 631 V CA -0.176 62.156 62.300 0.052 0.000 0.877 631 V CB 2.130 34.045 31.823 0.155 0.000 0.996 631 V HN 1.010 nan 8.190 nan 0.000 0.425 632 T N 5.597 120.165 114.554 0.023 0.000 2.893 632 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 632 T C -0.988 173.704 174.700 -0.013 0.000 1.028 632 T CA -0.649 61.466 62.100 0.025 0.000 0.995 632 T CB 1.705 70.581 68.868 0.014 0.000 1.051 632 T HN 0.701 nan 8.240 nan 0.000 0.470 633 K N 2.206 122.598 120.400 -0.014 0.000 2.185 633 K HA 0.354 4.674 4.320 -0.000 0.000 0.269 633 K C -0.505 175.869 176.600 -0.376 0.000 0.987 633 K CA -0.551 55.600 56.287 -0.227 0.000 0.865 633 K CB 0.640 33.001 32.500 -0.232 0.000 1.090 633 K HN 0.649 nan 8.250 nan 0.000 0.450 634 N N 4.313 122.756 118.700 -0.428 0.000 2.446 634 N HA 0.268 5.008 4.740 -0.000 0.000 0.265 634 N C -1.231 174.042 175.510 -0.396 0.000 0.975 634 N CA -0.698 52.161 53.050 -0.319 0.000 0.928 634 N CB 0.581 38.978 38.487 -0.151 0.000 1.160 634 N HN 0.431 nan 8.380 nan 0.000 0.495 635 W N 2.815 123.986 121.300 -0.215 0.000 2.342 635 W HA 0.196 4.856 4.660 -0.000 0.000 0.310 635 W C -0.015 176.482 176.519 -0.037 0.000 1.128 635 W CA -0.694 56.555 57.345 -0.159 0.000 1.322 635 W CB 0.868 30.150 29.460 -0.296 0.000 1.251 635 W HN 0.404 nan 8.180 nan 0.000 0.439 636 D N 3.964 124.538 120.400 0.291 0.000 2.518 636 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 636 D C -0.291 176.156 176.300 0.245 0.000 1.138 636 D CA -0.066 54.054 54.000 0.200 0.000 0.964 636 D CB 0.025 40.904 40.800 0.131 0.000 1.011 636 D HN 0.437 nan 8.370 nan 0.000 0.517 637 D N 0.722 121.249 120.400 0.210 0.000 2.822 637 D HA 0.046 4.686 4.640 -0.000 0.000 0.327 637 D C -0.513 175.828 176.300 0.069 0.000 1.577 637 D CA -0.530 53.563 54.000 0.155 0.000 0.785 637 D CB -0.730 40.144 40.800 0.123 0.000 1.199 637 D HN 0.060 nan 8.370 nan 0.000 0.443 638 N N 2.094 120.833 118.700 0.065 0.000 2.669 638 N HA -0.241 4.499 4.740 -0.000 0.000 0.266 638 N C -0.348 175.165 175.510 0.005 0.000 1.024 638 N CA 1.246 54.317 53.050 0.035 0.000 0.766 638 N CB -1.014 37.496 38.487 0.039 0.000 0.898 638 N HN 0.448 nan 8.380 nan 0.000 0.548 639 N N -0.073 118.625 118.700 -0.002 0.000 4.875 639 N HA -0.256 4.484 4.740 -0.000 0.000 0.299 639 N C 0.383 175.845 175.510 -0.080 0.000 0.905 639 N CA 1.066 54.094 53.050 -0.036 0.000 1.035 639 N CB -0.875 37.596 38.487 -0.026 0.000 0.829 639 N HN 0.660 nan 8.380 nan 0.000 0.545 640 N N 0.622 119.257 118.700 -0.107 0.000 2.322 640 N HA -0.016 4.724 4.740 -0.000 0.000 0.216 640 N C -0.422 175.004 175.510 -0.140 0.000 1.144 640 N CA -0.082 52.872 53.050 -0.160 0.000 0.830 640 N CB 0.035 38.421 38.487 -0.170 0.000 1.034 640 N HN 0.329 nan 8.380 nan 0.000 0.484 641 Q N 1.427 121.169 119.800 -0.096 0.000 2.262 641 Q HA -0.111 4.229 4.340 -0.000 0.000 0.298 641 Q C -0.980 174.956 176.000 -0.108 0.000 1.083 641 Q CA 0.863 56.627 55.803 -0.065 0.000 0.962 641 Q CB 0.171 28.895 28.738 -0.023 0.000 1.104 641 Q HN 0.339 nan 8.270 nan 0.000 0.376 642 D N 2.340 122.688 120.400 -0.086 0.000 2.845 642 D HA -0.106 4.534 4.640 -0.000 0.000 0.247 642 D C -0.066 176.124 176.300 -0.183 0.000 1.062 642 D CA 0.849 54.791 54.000 -0.097 0.000 0.774 642 D CB -1.276 39.481 40.800 -0.071 0.000 1.064 642 D HN 0.789 nan 8.370 nan 0.000 0.433 643 G N 1.094 109.818 108.800 -0.127 0.000 2.451 643 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.287 643 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.287 643 G C 1.037 175.860 174.900 -0.129 0.000 0.617 643 G CA 0.122 45.142 45.100 -0.134 0.000 2.108 643 G HN 0.125 nan 8.290 nan 0.000 0.531 644 K N 0.627 120.920 120.400 -0.179 0.000 2.413 644 K HA 0.101 4.421 4.320 -0.000 0.000 0.204 644 K C 0.951 177.496 176.600 -0.092 0.000 1.041 644 K CA -0.501 55.729 56.287 -0.095 0.000 1.082 644 K CB 0.785 33.251 32.500 -0.056 0.000 0.871 644 K HN 0.481 nan 8.250 nan 0.000 0.535 645 R N 3.330 123.687 120.500 -0.238 0.000 2.401 645 R HA 0.078 4.418 4.340 -0.000 0.000 0.299 645 R C -2.057 174.010 176.300 -0.388 0.000 1.064 645 R CA -0.903 54.887 56.100 -0.517 0.000 1.000 645 R CB 0.342 30.199 30.300 -0.738 0.000 0.973 645 R HN -0.079 nan 8.270 nan 0.000 0.438 646 P HA 0.020 nan 4.420 nan 0.000 0.272 646 P C 0.099 177.400 177.300 0.003 0.000 1.223 646 P CA -0.248 62.791 63.100 -0.100 0.000 0.784 646 P CB 1.157 32.862 31.700 0.010 0.000 0.923 647 T N -1.578 113.009 114.554 0.055 0.000 2.962 647 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 647 T C 0.609 175.403 174.700 0.156 0.000 1.088 647 T CA 0.682 62.839 62.100 0.094 0.000 1.127 647 T CB -0.342 68.539 68.868 0.021 0.000 0.883 647 T HN 0.732 nan 8.240 nan 0.000 0.493 648 E N 0.530 120.848 120.200 0.197 0.000 2.401 648 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 648 E C -1.389 175.376 176.600 0.275 0.000 1.039 648 E CA -1.440 55.070 56.400 0.183 0.000 0.814 648 E CB 1.554 31.250 29.700 -0.006 0.000 1.275 648 E HN 0.427 nan 8.360 nan 0.000 0.448 649 I N -2.158 118.590 120.570 0.297 0.000 2.969 649 I HA 0.644 4.814 4.170 -0.000 0.000 0.307 649 I C -1.206 174.995 176.117 0.141 0.000 1.149 649 I CA -1.079 60.360 61.300 0.231 0.000 1.008 649 I CB 2.477 40.635 38.000 0.263 0.000 1.232 649 I HN 0.407 nan 8.210 nan 0.000 0.435 650 K N 3.374 123.839 120.400 0.108 0.000 2.274 650 K HA 0.743 5.063 4.320 -0.000 0.000 0.262 650 K C -0.964 175.701 176.600 0.108 0.000 0.961 650 K CA -0.774 55.567 56.287 0.090 0.000 0.833 650 K CB 2.109 34.652 32.500 0.071 0.000 1.102 650 K HN 0.655 nan 8.250 nan 0.000 0.436 651 V N -0.425 119.574 119.914 0.142 0.000 3.046 651 V HA 0.639 4.759 4.120 -0.000 0.000 0.316 651 V C -0.832 175.399 176.094 0.228 0.000 1.104 651 V CA -0.804 61.606 62.300 0.184 0.000 1.006 651 V CB 1.856 33.813 31.823 0.222 0.000 1.058 651 V HN 0.872 nan 8.190 nan 0.000 0.440 652 E N 1.159 121.480 120.200 0.203 0.000 2.317 652 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 652 E C -1.880 174.730 176.600 0.016 0.000 0.885 652 E CA -1.013 55.442 56.400 0.092 0.000 0.760 652 E CB 2.466 32.204 29.700 0.064 0.000 1.227 652 E HN 0.843 nan 8.360 nan 0.000 0.434 653 L N 3.968 124.973 121.223 -0.363 0.000 2.326 653 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 653 L C -1.629 175.121 176.870 -0.200 0.000 1.092 653 L CA 0.015 54.607 54.840 -0.413 0.000 0.810 653 L CB 0.367 41.820 42.059 -1.010 0.000 1.153 653 L HN 0.481 nan 8.230 nan 0.000 0.439 654 Y N 3.130 123.359 120.300 -0.118 0.000 2.393 654 Y HA 0.483 5.033 4.550 -0.000 0.000 0.341 654 Y C -0.215 175.616 175.900 -0.116 0.000 0.988 654 Y CA -0.451 57.591 58.100 -0.096 0.000 1.078 654 Y CB 1.675 40.086 38.460 -0.081 0.000 1.203 654 Y HN 0.561 nan 8.280 nan 0.000 0.453 655 Q N 3.211 122.952 119.800 -0.099 0.000 2.341 655 Q HA 0.270 4.610 4.340 -0.000 0.000 0.268 655 Q C -1.027 174.839 176.000 -0.222 0.000 1.013 655 Q CA -0.564 55.033 55.803 -0.344 0.000 0.798 655 Q CB 0.753 29.288 28.738 -0.339 0.000 1.253 655 Q HN 0.738 nan 8.270 nan 0.000 0.457 656 D N 3.937 124.190 120.400 -0.245 0.000 2.704 656 D HA -0.231 4.409 4.640 -0.000 0.000 0.232 656 D C 0.787 177.055 176.300 -0.053 0.000 1.183 656 D CA 1.705 55.622 54.000 -0.138 0.000 0.647 656 D CB -1.095 39.621 40.800 -0.140 0.000 1.013 656 D HN 1.101 nan 8.370 nan 0.000 0.415 657 G N -0.889 107.915 108.800 0.008 0.000 2.245 657 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.264 657 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.264 657 G C 0.338 175.357 174.900 0.198 0.000 0.985 657 G CA 1.021 46.170 45.100 0.083 0.000 0.625 657 G HN 0.482 nan 8.290 nan 0.000 0.536 658 K N 0.978 121.430 120.400 0.087 0.000 2.156 658 K HA 0.759 5.079 4.320 -0.000 0.000 0.271 658 K C 0.593 177.059 176.600 -0.224 0.000 0.995 658 K CA 0.234 56.519 56.287 -0.004 0.000 0.890 658 K CB 1.719 34.181 32.500 -0.064 0.000 1.073 658 K HN 0.654 nan 8.250 nan 0.000 0.454 659 A N 1.253 123.798 122.820 -0.458 0.000 2.483 659 A HA 0.113 4.433 4.320 -0.000 0.000 0.238 659 A C 1.071 178.369 177.584 -0.476 0.000 1.070 659 A CA 0.427 51.917 52.037 -0.911 0.000 0.770 659 A CB -0.112 18.513 19.000 -0.626 0.000 1.008 659 A HN 0.911 nan 8.150 nan 0.000 0.497 660 T N -1.357 112.921 114.554 -0.460 0.000 3.015 660 T HA 0.434 4.784 4.350 -0.000 0.000 0.250 660 T C 1.412 175.981 174.700 -0.219 0.000 1.057 660 T CA 1.104 63.040 62.100 -0.274 0.000 1.066 660 T CB 0.147 68.866 68.868 -0.249 0.000 0.959 660 T HN 2.415 nan 8.240 nan 0.000 0.488 661 G N 1.697 110.353 108.800 -0.241 0.000 2.234 661 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 661 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 661 G C 0.040 174.864 174.900 -0.128 0.000 0.997 661 G CA -0.084 44.925 45.100 -0.152 0.000 0.623 661 G HN 0.629 nan 8.290 nan 0.000 0.514 662 K N 2.196 122.475 120.400 -0.201 0.000 2.363 662 K HA 0.445 4.765 4.320 -0.000 0.000 0.289 662 K C -0.065 176.466 176.600 -0.116 0.000 1.063 662 K CA 0.438 56.609 56.287 -0.193 0.000 0.967 662 K CB 0.611 32.815 32.500 -0.493 0.000 0.987 662 K HN 0.237 nan 8.250 nan 0.000 0.473 663 T N 0.965 115.587 114.554 0.114 0.000 2.942 663 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 663 T C -0.799 174.072 174.700 0.286 0.000 1.044 663 T CA -0.833 61.382 62.100 0.191 0.000 1.023 663 T CB 1.824 70.740 68.868 0.079 0.000 1.123 663 T HN 0.612 nan 8.240 nan 0.000 0.512 664 A N 1.177 124.116 122.820 0.199 0.000 2.549 664 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 664 A C -1.766 175.791 177.584 -0.045 0.000 1.061 664 A CA -0.629 51.358 52.037 -0.083 0.000 0.690 664 A CB 0.881 19.705 19.000 -0.294 0.000 1.287 664 A HN 0.610 nan 8.150 nan 0.000 0.402 665 I N 2.022 122.522 120.570 -0.116 0.000 2.354 665 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 665 I C -0.418 175.639 176.117 -0.101 0.000 1.007 665 I CA 0.020 61.282 61.300 -0.063 0.000 1.167 665 I CB 1.312 39.273 38.000 -0.064 0.000 1.320 665 I HN 0.516 nan 8.210 nan 0.000 0.458 666 L N 7.531 128.731 121.223 -0.039 0.000 2.292 666 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 666 L C -0.164 176.467 176.870 -0.398 0.000 1.065 666 L CA -0.414 54.377 54.840 -0.080 0.000 0.806 666 L CB 0.716 42.880 42.059 0.175 0.000 1.175 666 L HN 0.783 nan 8.230 nan 0.000 0.431 667 N N 0.347 118.529 118.700 -0.864 0.000 3.449 667 N HA 0.126 4.866 4.740 -0.000 0.000 0.312 667 N C 0.167 174.746 175.510 -1.551 0.000 1.582 667 N CA -0.791 51.340 53.050 -1.532 0.000 0.850 667 N CB 0.519 38.602 38.487 -0.672 0.000 1.822 667 N HN 0.242 nan 8.380 nan 0.000 0.577 668 E N -0.240 119.386 120.200 -0.957 0.000 2.152 668 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 668 E C 1.389 177.819 176.600 -0.284 0.000 0.983 668 E CA 1.673 57.799 56.400 -0.458 0.000 0.818 668 E CB -0.299 29.324 29.700 -0.128 0.000 0.758 668 E HN 0.590 nan 8.360 nan 0.000 0.467 669 S N 0.518 116.059 115.700 -0.266 0.000 2.419 669 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 669 S C 1.123 175.634 174.600 -0.148 0.000 1.019 669 S CA 1.306 59.408 58.200 -0.164 0.000 0.982 669 S CB -0.539 62.576 63.200 -0.142 0.000 0.789 669 S HN 0.395 nan 8.310 nan 0.000 0.490 670 N N 0.369 118.947 118.700 -0.205 0.000 2.338 670 N HA 0.228 4.968 4.740 -0.000 0.000 0.251 670 N C -0.404 175.040 175.510 -0.110 0.000 1.199 670 N CA -0.210 52.759 53.050 -0.135 0.000 0.879 670 N CB -1.321 37.100 38.487 -0.109 0.000 1.159 670 N HN 0.539 nan 8.380 nan 0.000 0.514 671 N N -0.720 117.911 118.700 -0.116 0.000 2.708 671 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 671 N C -1.064 174.555 175.510 0.181 0.000 1.097 671 N CA 0.598 53.670 53.050 0.038 0.000 0.710 671 N CB -1.355 37.166 38.487 0.057 0.000 1.032 671 N HN 0.523 nan 8.380 nan 0.000 0.551 672 W N -2.408 118.902 121.300 0.016 0.000 4.551 672 W HA -0.252 4.407 4.660 -0.000 0.000 0.343 672 W C -0.178 176.324 176.519 -0.027 0.000 1.269 672 W CA 0.860 58.211 57.345 0.011 0.000 0.799 672 W CB -2.589 26.891 29.460 0.034 0.000 2.352 672 W HN 0.104 nan 8.180 nan 0.000 1.462 673 T N -1.138 113.463 114.554 0.079 0.000 2.916 673 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 673 T C -0.877 173.808 174.700 -0.024 0.000 1.055 673 T CA -0.691 61.422 62.100 0.020 0.000 1.009 673 T CB 2.931 71.799 68.868 -0.001 0.000 1.118 673 T HN 0.188 nan 8.240 nan 0.000 0.497 674 H N -0.028 118.897 119.070 -0.241 0.000 3.112 674 H HA 0.384 4.940 4.556 -0.000 0.000 0.347 674 H C -1.750 173.268 175.328 -0.516 0.000 1.188 674 H CA -0.336 55.471 56.048 -0.402 0.000 1.240 674 H CB 2.176 31.609 29.762 -0.549 0.000 1.920 674 H HN 0.642 nan 8.280 nan 0.000 0.535 675 T N 4.196 118.124 114.554 -1.044 0.000 2.824 675 T HA 0.264 4.614 4.350 -0.000 0.000 0.282 675 T C -0.525 173.791 174.700 -0.640 0.000 0.993 675 T CA -0.607 61.118 62.100 -0.625 0.000 0.967 675 T CB 0.839 69.503 68.868 -0.341 0.000 0.960 675 T HN 0.234 nan 8.240 nan 0.000 0.441 676 W N 2.759 123.999 121.300 -0.099 0.000 2.512 676 W HA 0.550 5.210 4.660 0.000 0.000 0.335 676 W C 0.641 177.119 176.519 -0.070 0.000 1.088 676 W CA -0.696 56.633 57.345 -0.026 0.000 1.236 676 W CB 1.579 31.052 29.460 0.021 0.000 1.307 676 W HN 0.696 nan 8.180 nan 0.000 0.567 677 T N -2.576 112.086 114.554 0.180 0.000 2.888 677 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 677 T C 0.553 175.288 174.700 0.059 0.000 1.063 677 T CA -0.056 62.089 62.100 0.075 0.000 1.010 677 T CB 1.688 70.577 68.868 0.036 0.000 1.214 677 T HN 0.989 nan 8.240 nan 0.000 0.533 678 G N 0.427 109.239 108.800 0.021 0.000 2.160 678 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.244 678 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.244 678 G C -0.160 174.740 174.900 -0.001 0.000 1.022 678 G CA 0.124 45.230 45.100 0.010 0.000 0.741 678 G HN 0.892 nan 8.290 nan 0.000 0.508 679 L N 0.669 121.871 121.223 -0.035 0.000 2.292 679 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 679 L C -0.073 176.813 176.870 0.027 0.000 1.065 679 L CA -1.119 53.686 54.840 -0.058 0.000 0.806 679 L CB 0.815 42.649 42.059 -0.374 0.000 1.175 679 L HN -0.019 nan 8.230 nan 0.000 0.431 680 D N 2.209 122.684 120.400 0.126 0.000 2.389 680 D HA 0.049 4.689 4.640 -0.000 0.000 0.247 680 D C 0.765 177.173 176.300 0.181 0.000 1.128 680 D CA 0.006 54.075 54.000 0.115 0.000 0.884 680 D CB 1.644 42.496 40.800 0.087 0.000 1.194 680 D HN 0.552 nan 8.370 nan 0.000 0.441 681 E N 0.835 121.107 120.200 0.120 0.000 2.250 681 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 681 E C 0.001 176.658 176.600 0.096 0.000 0.986 681 E CA 0.690 57.170 56.400 0.133 0.000 0.849 681 E CB 0.452 30.222 29.700 0.116 0.000 0.797 681 E HN 0.313 nan 8.360 nan 0.000 0.482 682 K N -0.281 120.157 120.400 0.064 0.000 2.400 682 K HA 0.677 4.997 4.320 -0.000 0.000 0.246 682 K C -1.206 175.403 176.600 0.016 0.000 0.995 682 K CA -0.783 55.523 56.287 0.033 0.000 0.840 682 K CB 2.367 34.884 32.500 0.029 0.000 1.293 682 K HN -0.116 nan 8.250 nan 0.000 0.445 683 A N 1.973 124.792 122.820 -0.002 0.000 2.569 683 A HA 0.336 4.656 4.320 -0.000 0.000 0.282 683 A C -0.898 176.679 177.584 -0.012 0.000 1.165 683 A CA -0.667 51.362 52.037 -0.013 0.000 0.747 683 A CB 0.054 19.033 19.000 -0.034 0.000 1.215 683 A HN 0.770 nan 8.150 nan 0.000 0.431 684 K N 1.374 121.770 120.400 -0.007 0.000 3.257 684 K HA -0.230 4.090 4.320 -0.000 0.000 0.270 684 K C 1.150 177.748 176.600 -0.003 0.000 0.984 684 K CA 1.105 57.388 56.287 -0.006 0.000 0.739 684 K CB -1.551 30.944 32.500 -0.009 0.000 1.351 684 K HN 2.366 nan 8.250 nan 0.000 0.463 685 G N -0.507 108.294 108.800 0.002 0.000 2.284 685 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.261 685 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.261 685 G C -0.051 174.853 174.900 0.007 0.000 0.997 685 G CA 0.835 45.938 45.100 0.006 0.000 0.621 685 G HN 0.402 nan 8.290 nan 0.000 0.534 686 Q N 0.302 120.102 119.800 0.001 0.000 2.256 686 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 686 Q C 0.162 176.161 176.000 -0.001 0.000 0.936 686 Q CA -0.374 55.428 55.803 -0.002 0.000 0.903 686 Q CB 1.328 30.059 28.738 -0.011 0.000 1.263 686 Q HN 0.444 nan 8.270 nan 0.000 0.440 687 Q N 1.470 121.274 119.800 0.007 0.000 2.289 687 Q HA 0.185 4.525 4.340 -0.000 0.000 0.273 687 Q C -0.701 175.287 176.000 -0.019 0.000 1.029 687 Q CA -0.200 55.611 55.803 0.014 0.000 0.896 687 Q CB 0.879 29.635 28.738 0.030 0.000 1.182 687 Q HN 0.609 nan 8.270 nan 0.000 0.385 688 V N 4.365 124.259 119.914 -0.033 0.000 2.583 688 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 688 V C -0.961 175.030 176.094 -0.172 0.000 1.051 688 V CA -0.381 61.831 62.300 -0.147 0.000 1.010 688 V CB 1.196 32.876 31.823 -0.238 0.000 0.988 688 V HN 0.665 nan 8.190 nan 0.000 0.478 689 K N 5.971 126.235 120.400 -0.226 0.000 2.185 689 K HA 0.543 4.863 4.320 -0.000 0.000 0.269 689 K C -1.333 175.109 176.600 -0.263 0.000 0.987 689 K CA 0.050 56.253 56.287 -0.140 0.000 0.865 689 K CB 1.291 33.746 32.500 -0.076 0.000 1.090 689 K HN 0.717 nan 8.250 nan 0.000 0.450 690 Y N 0.498 120.780 120.300 -0.030 0.000 2.420 690 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 690 Y C 0.657 176.555 175.900 -0.003 0.000 1.094 690 Y CA -0.393 57.694 58.100 -0.020 0.000 1.126 690 Y CB 2.157 40.596 38.460 -0.034 0.000 1.217 690 Y HN 0.682 nan 8.280 nan 0.000 0.462 691 T N -1.061 113.592 114.554 0.165 0.000 2.792 691 T HA 0.780 5.130 4.350 -0.000 0.000 0.303 691 T C -1.236 173.536 174.700 0.120 0.000 1.310 691 T CA -0.973 61.184 62.100 0.095 0.000 1.007 691 T CB 0.964 69.835 68.868 0.004 0.000 1.335 691 T HN 0.542 nan 8.240 nan 0.000 0.504 692 V N -1.391 118.571 119.914 0.079 0.000 2.864 692 V HA 0.898 5.018 4.120 -0.000 0.000 0.314 692 V C -0.841 175.264 176.094 0.018 0.000 1.073 692 V CA -1.030 61.338 62.300 0.114 0.000 0.956 692 V CB 1.619 33.548 31.823 0.177 0.000 1.023 692 V HN 1.117 nan 8.190 nan 0.000 0.435 693 E N 0.596 120.829 120.200 0.054 0.000 2.340 693 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 693 E C -1.361 175.273 176.600 0.058 0.000 0.891 693 E CA -0.727 55.657 56.400 -0.027 0.000 0.757 693 E CB 3.118 32.706 29.700 -0.186 0.000 1.231 693 E HN 0.901 nan 8.360 nan 0.000 0.439 694 E N 2.198 122.413 120.200 0.025 0.000 2.259 694 E HA 0.085 4.435 4.350 -0.000 0.000 0.281 694 E C 0.019 176.656 176.600 0.060 0.000 1.027 694 E CA -0.231 56.197 56.400 0.045 0.000 0.838 694 E CB 0.653 30.361 29.700 0.012 0.000 1.066 694 E HN 0.321 nan 8.360 nan 0.000 0.401 695 L N 3.130 124.401 121.223 0.080 0.000 2.298 695 L HA 0.086 4.426 4.340 -0.000 0.000 0.209 695 L C 0.670 177.582 176.870 0.070 0.000 1.084 695 L CA 0.921 55.808 54.840 0.079 0.000 0.816 695 L CB -0.116 41.993 42.059 0.084 0.000 0.967 695 L HN 0.527 nan 8.230 nan 0.000 0.460 696 T N 1.523 116.122 114.554 0.075 0.000 2.834 696 T HA 0.034 4.384 4.350 -0.000 0.000 0.298 696 T C 0.399 175.147 174.700 0.081 0.000 0.966 696 T CA -0.105 62.043 62.100 0.080 0.000 1.141 696 T CB 0.428 69.356 68.868 0.100 0.000 0.905 696 T HN 0.013 nan 8.240 nan 0.000 0.535 697 K N 3.774 124.222 120.400 0.080 0.000 2.284 697 K HA 0.314 4.634 4.320 -0.000 0.000 0.287 697 K C -0.952 175.713 176.600 0.109 0.000 1.081 697 K CA -0.486 55.853 56.287 0.086 0.000 0.910 697 K CB 0.328 32.872 32.500 0.073 0.000 1.088 697 K HN 0.335 nan 8.250 nan 0.000 0.478 698 V N 5.290 125.287 119.914 0.139 0.000 2.288 698 V HA 0.105 4.225 4.120 -0.000 0.000 0.266 698 V C 0.002 176.249 176.094 0.256 0.000 1.048 698 V CA -0.944 61.466 62.300 0.183 0.000 0.842 698 V CB 0.433 32.361 31.823 0.175 0.000 1.064 698 V HN 0.677 nan 8.190 nan 0.000 0.472 699 K N 3.531 124.055 120.400 0.207 0.000 2.484 699 K HA 0.389 4.709 4.320 -0.000 0.000 0.280 699 K C 1.239 178.013 176.600 0.290 0.000 1.013 699 K CA 1.442 57.847 56.287 0.197 0.000 1.029 699 K CB 0.158 32.740 32.500 0.138 0.000 0.902 699 K HN 0.918 nan 8.250 nan 0.000 0.481 700 G N 2.559 111.493 108.800 0.223 0.000 2.258 700 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.233 700 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.233 700 G C -0.574 174.407 174.900 0.134 0.000 1.006 700 G CA 0.135 45.346 45.100 0.183 0.000 0.620 700 G HN 0.509 nan 8.290 nan 0.000 0.511 701 Y N 1.025 121.452 120.300 0.211 0.000 2.387 701 Y HA 0.701 5.251 4.550 -0.000 0.000 0.336 701 Y C 0.719 176.694 175.900 0.124 0.000 1.067 701 Y CA -0.023 58.206 58.100 0.214 0.000 1.114 701 Y CB 2.109 40.745 38.460 0.293 0.000 1.208 701 Y HN 0.091 nan 8.280 nan 0.000 0.458 702 T N 1.645 116.336 114.554 0.228 0.000 2.902 702 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 702 T C -0.566 174.228 174.700 0.157 0.000 1.009 702 T CA -0.350 61.835 62.100 0.141 0.000 1.051 702 T CB 0.392 69.302 68.868 0.070 0.000 0.999 702 T HN 0.653 nan 8.240 nan 0.000 0.474 703 T N 3.884 118.509 114.554 0.119 0.000 2.812 703 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 703 T C -1.367 173.408 174.700 0.125 0.000 0.990 703 T CA -0.403 61.753 62.100 0.093 0.000 0.960 703 T CB 0.827 69.723 68.868 0.047 0.000 0.948 703 T HN 0.699 nan 8.240 nan 0.000 0.438 704 H N 1.202 120.263 119.070 -0.013 0.000 2.679 704 H HA 0.695 5.251 4.556 -0.000 0.000 0.360 704 H C -1.263 174.047 175.328 -0.029 0.000 1.105 704 H CA -0.422 55.615 56.048 -0.018 0.000 1.196 704 H CB 1.149 30.905 29.762 -0.010 0.000 1.636 704 H HN 0.388 nan 8.280 nan 0.000 0.531 705 V N 3.808 123.454 119.914 -0.447 0.000 2.555 705 V HA 0.209 4.329 4.120 -0.000 0.000 0.302 705 V C -0.442 175.498 176.094 -0.257 0.000 1.038 705 V CA -0.901 61.245 62.300 -0.257 0.000 0.887 705 V CB 1.692 33.406 31.823 -0.182 0.000 0.991 705 V HN 0.797 nan 8.190 nan 0.000 0.434 706 D N 3.313 123.653 120.400 -0.101 0.000 2.373 706 D HA 0.258 4.898 4.640 -0.000 0.000 0.227 706 D C 0.127 176.414 176.300 -0.021 0.000 1.091 706 D CA -0.278 53.696 54.000 -0.044 0.000 0.840 706 D CB 0.826 41.630 40.800 0.006 0.000 1.060 706 D HN 0.490 nan 8.370 nan 0.000 0.502 707 N N 3.312 121.999 118.700 -0.022 0.000 2.321 707 N HA 0.060 4.800 4.740 -0.000 0.000 0.242 707 N C 0.526 176.051 175.510 0.024 0.000 1.141 707 N CA -0.111 52.943 53.050 0.007 0.000 0.864 707 N CB 0.161 38.645 38.487 -0.005 0.000 1.100 707 N HN 0.492 nan 8.380 nan 0.000 0.510 708 N N 0.538 119.253 118.700 0.026 0.000 2.381 708 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 708 N C -0.215 175.325 175.510 0.049 0.000 1.025 708 N CA 0.888 53.959 53.050 0.035 0.000 0.888 708 N CB 0.324 38.832 38.487 0.036 0.000 0.965 708 N HN 0.176 nan 8.380 nan 0.000 0.438 709 D N -0.023 120.410 120.400 0.055 0.000 2.736 709 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 709 D C 0.751 177.095 176.300 0.073 0.000 1.304 709 D CA -0.286 53.758 54.000 0.073 0.000 0.934 709 D CB 1.174 42.024 40.800 0.083 0.000 1.382 709 D HN 0.036 nan 8.370 nan 0.000 0.571 710 M N 1.326 120.962 119.600 0.058 0.000 2.539 710 M HA 0.091 4.571 4.480 -0.000 0.000 0.261 710 M C 1.173 177.519 176.300 0.077 0.000 1.069 710 M CA 1.422 56.753 55.300 0.051 0.000 1.081 710 M CB -0.174 32.405 32.600 -0.035 0.000 1.412 710 M HN 0.239 nan 8.290 nan 0.000 0.482 711 G N 1.039 109.904 108.800 0.108 0.000 2.683 711 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.213 711 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.213 711 G C 0.732 175.673 174.900 0.067 0.000 1.142 711 G CA 0.003 45.166 45.100 0.106 0.000 0.793 711 G HN 0.680 nan 8.290 nan 0.000 0.534 712 N N 0.139 118.878 118.700 0.065 0.000 2.622 712 N HA 0.173 4.913 4.740 -0.000 0.000 0.304 712 N C -0.853 174.684 175.510 0.046 0.000 1.844 712 N CA -0.582 52.495 53.050 0.045 0.000 0.886 712 N CB 0.393 38.903 38.487 0.037 0.000 1.366 712 N HN -0.132 nan 8.380 nan 0.000 0.491 713 L N 2.128 123.389 121.223 0.063 0.000 2.462 713 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 713 L C 0.067 176.963 176.870 0.043 0.000 1.166 713 L CA 0.663 55.543 54.840 0.066 0.000 0.880 713 L CB 0.385 42.514 42.059 0.117 0.000 1.142 713 L HN 0.258 nan 8.230 nan 0.000 0.473 714 I N 2.799 123.380 120.570 0.018 0.000 2.466 714 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 714 I C -0.183 175.915 176.117 -0.032 0.000 1.026 714 I CA -0.380 60.916 61.300 -0.007 0.000 1.078 714 I CB 1.958 39.952 38.000 -0.010 0.000 1.249 714 I HN 0.437 nan 8.210 nan 0.000 0.429 715 T N 3.563 118.080 114.554 -0.062 0.000 2.772 715 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 715 T C -0.005 174.593 174.700 -0.169 0.000 0.994 715 T CA -0.489 61.552 62.100 -0.099 0.000 0.951 715 T CB 0.975 69.784 68.868 -0.098 0.000 0.933 715 T HN 0.700 nan 8.240 nan 0.000 0.447 716 T N 1.724 116.208 114.554 -0.117 0.000 2.797 716 T HA 0.495 4.845 4.350 -0.000 0.000 0.279 716 T C -0.384 174.260 174.700 -0.094 0.000 0.991 716 T CA -0.943 61.078 62.100 -0.132 0.000 0.979 716 T CB 0.576 69.424 68.868 -0.033 0.000 0.943 716 T HN 0.462 nan 8.240 nan 0.000 0.444 717 N N 2.667 121.274 118.700 -0.155 0.000 2.424 717 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 717 N C -0.838 174.881 175.510 0.348 0.000 0.985 717 N CA -0.797 52.288 53.050 0.059 0.000 0.921 717 N CB 1.638 40.032 38.487 -0.156 0.000 1.149 717 N HN 0.526 nan 8.380 nan 0.000 0.492 718 K N 2.243 122.832 120.400 0.316 0.000 2.185 718 K HA 0.182 4.502 4.320 -0.000 0.000 0.269 718 K C -1.281 175.407 176.600 0.146 0.000 0.987 718 K CA -0.584 55.842 56.287 0.231 0.000 0.865 718 K CB 0.800 33.361 32.500 0.101 0.000 1.090 718 K HN 0.389 nan 8.250 nan 0.000 0.450 719 Y N 3.082 123.258 120.300 -0.208 0.000 2.436 719 Y HA 0.194 4.744 4.550 -0.000 0.000 0.343 719 Y C -0.872 174.854 175.900 -0.290 0.000 1.008 719 Y CA -0.048 57.682 58.100 -0.616 0.000 1.241 719 Y CB 0.627 38.668 38.460 -0.699 0.000 1.153 719 Y HN 0.508 nan 8.280 nan 0.000 0.521 720 T N 7.828 122.009 114.554 -0.621 0.000 3.077 720 T HA 0.331 4.681 4.350 -0.000 0.000 0.359 720 T C -2.318 172.062 174.700 -0.534 0.000 1.108 720 T CA -1.212 60.585 62.100 -0.505 0.000 1.170 720 T CB 0.730 69.462 68.868 -0.228 0.000 1.045 720 T HN 0.399 nan 8.240 nan 0.000 0.505 721 P HA 0.000 nan 4.420 nan 0.000 0.216 721 P CA 0.000 62.845 63.100 -0.426 0.000 0.800 721 P CB 0.000 31.478 31.700 -0.370 0.000 0.726