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 1ddj_1_D DATA FIRST_RESID 545 DATA SEQUENCE SFDcGKPQVE PKKcPGRVVG GcVAHPHSWP WQVSLRTRFG MHFcGGTLIS DATA SEQUENCE PEWVLTAAHc LEKSPRPSSY KVILGAHQEV NLEPHVQEIE VSRLFLEPTR DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGETQGTFGA DATA SEQUENCE GLLKEAQLPV IENKVcNRYE FLNGRVQSTE LcAGHLAGGT DScQGDAGGP DATA SEQUENCE LVcFEKDKYI LQGVTSWGLG cARPNKPGVY VRVSRFVTWI EGVMRNN 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 545 S HA 0.000 nan 4.470 nan 0.000 0.327 545 S C 0.000 174.317 174.600 -0.472 0.000 1.055 545 S CA 0.000 58.037 58.200 -0.272 0.000 1.107 545 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 546 F N 3.302 123.278 119.950 0.043 0.000 2.460 546 F HA 0.412 4.938 4.527 -0.001 0.000 0.341 546 F C 0.560 176.403 175.800 0.072 0.000 1.130 546 F CA -0.911 57.125 58.000 0.060 0.000 0.962 546 F CB 1.185 40.228 39.000 0.072 0.000 1.171 546 F HN 0.392 nan 8.300 nan 0.000 0.436 547 D N 1.811 122.333 120.400 0.204 0.000 2.368 547 D HA 0.119 4.759 4.640 -0.001 0.000 0.240 547 D C 0.251 176.667 176.300 0.194 0.000 1.169 547 D CA -0.080 54.009 54.000 0.148 0.000 0.906 547 D CB 1.257 42.112 40.800 0.092 0.000 1.187 547 D HN 0.621 nan 8.370 nan 0.000 0.435 548 c N -1.176 117.506 118.600 0.138 0.000 2.700 548 c HA 0.527 5.096 4.570 -0.001 0.000 0.397 548 c C 1.793 175.964 174.090 0.135 0.000 1.301 548 c CA 0.029 56.440 56.329 0.136 0.000 2.219 548 c CB -0.257 42.279 42.510 0.045 0.000 2.699 548 c HN 0.933 nan 8.230 nan 0.000 0.669 549 G N 1.243 110.114 108.800 0.119 0.000 2.196 549 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.268 549 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.268 549 G C -0.022 175.197 174.900 0.532 0.000 0.975 549 G CA 0.782 45.941 45.100 0.098 0.000 0.648 549 G HN 0.940 nan 8.290 nan 0.000 0.538 550 K N 1.592 122.301 120.400 0.516 0.000 2.419 550 K HA 0.347 4.667 4.320 -0.001 0.000 0.244 550 K C -2.409 174.416 176.600 0.375 0.000 1.045 550 K CA -1.708 54.841 56.287 0.438 0.000 1.004 550 K CB 2.146 34.816 32.500 0.284 0.000 1.376 550 K HN 0.161 nan 8.250 nan 0.000 0.460 551 P HA 0.014 nan 4.420 nan 0.000 0.272 551 P C 0.031 177.355 177.300 0.040 0.000 1.223 551 P CA -0.168 62.946 63.100 0.023 0.000 0.784 551 P CB 1.041 32.602 31.700 -0.231 0.000 0.923 552 Q N 0.331 120.123 119.800 -0.013 0.000 2.269 552 Q HA 0.089 4.429 4.340 -0.001 0.000 0.201 552 Q C 0.366 176.342 176.000 -0.041 0.000 0.946 552 Q CA 0.810 56.627 55.803 0.023 0.000 0.877 552 Q CB -0.154 28.601 28.738 0.030 0.000 0.963 552 Q HN 0.273 nan 8.270 nan 0.000 0.472 553 V N 2.477 122.322 119.914 -0.114 0.000 2.370 553 V HA 0.126 4.246 4.120 -0.001 0.000 0.279 553 V C 0.069 176.048 176.094 -0.192 0.000 1.029 553 V CA -0.849 61.362 62.300 -0.149 0.000 0.870 553 V CB 1.449 33.163 31.823 -0.182 0.000 0.984 553 V HN 0.045 nan 8.190 nan 0.000 0.451 554 E N 8.166 128.288 120.200 -0.131 0.000 2.498 554 E HA 0.121 4.471 4.350 -0.001 0.000 0.252 554 E C -2.437 174.053 176.600 -0.184 0.000 1.025 554 E CA -1.498 54.827 56.400 -0.125 0.000 0.938 554 E CB 0.523 30.187 29.700 -0.061 0.000 0.947 554 E HN 0.400 nan 8.360 nan 0.000 0.478 555 P HA -0.031 nan 4.420 nan 0.000 0.266 555 P C 0.239 177.285 177.300 -0.423 0.000 1.195 555 P CA 0.004 62.684 63.100 -0.701 0.000 0.768 555 P CB 0.723 31.684 31.700 -1.232 0.000 0.838 556 K N 3.157 123.195 120.400 -0.604 0.000 2.074 556 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 556 K C 0.092 176.550 176.600 -0.236 0.000 1.048 556 K CA 1.521 57.423 56.287 -0.642 0.000 0.926 556 K CB -0.256 31.748 32.500 -0.828 0.000 0.713 556 K HN 0.302 nan 8.250 nan 0.000 0.444 557 K N 0.206 120.496 120.400 -0.184 0.000 3.510 557 K HA -0.148 4.171 4.320 -0.001 0.000 0.275 557 K C -1.144 175.597 176.600 0.236 0.000 1.094 557 K CA 0.252 56.554 56.287 0.025 0.000 0.822 557 K CB -2.038 30.501 32.500 0.064 0.000 1.351 557 K HN 0.451 nan 8.250 nan 0.000 0.458 558 c N 2.465 121.230 118.600 0.275 0.000 2.519 558 c HA 0.078 4.648 4.570 -0.001 0.000 0.402 558 c C -1.657 172.579 174.090 0.243 0.000 1.475 558 c CA -1.232 55.231 56.329 0.223 0.000 1.504 558 c CB -0.570 42.068 42.510 0.214 0.000 2.454 558 c HN 0.360 nan 8.230 nan 0.000 0.615 559 P HA 0.089 nan 4.420 nan 0.000 0.265 559 P C 0.800 178.159 177.300 0.099 0.000 1.187 559 P CA 0.861 64.031 63.100 0.116 0.000 0.766 559 P CB 0.412 32.159 31.700 0.078 0.000 0.820 560 G N 3.686 112.534 108.800 0.080 0.000 2.462 560 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.220 560 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.220 560 G C 1.345 176.290 174.900 0.075 0.000 1.121 560 G CA 0.572 45.732 45.100 0.101 0.000 0.758 560 G HN 0.615 nan 8.290 nan 0.000 0.559 561 R N -0.077 120.443 120.500 0.033 0.000 2.120 561 R HA 0.030 4.369 4.340 -0.001 0.000 0.234 561 R C 0.615 176.905 176.300 -0.017 0.000 1.123 561 R CA 0.774 56.864 56.100 -0.016 0.000 0.975 561 R CB -0.704 29.596 30.300 -0.000 0.000 0.866 561 R HN 0.128 nan 8.270 nan 0.000 0.446 562 V N 4.037 123.967 119.914 0.025 0.000 2.242 562 V HA -0.009 4.110 4.120 -0.001 0.000 0.242 562 V C 1.633 177.752 176.094 0.041 0.000 1.240 562 V CA -0.051 62.271 62.300 0.036 0.000 1.211 562 V CB 0.607 32.467 31.823 0.063 0.000 1.338 562 V HN 0.339 nan 8.190 nan 0.000 0.499 563 V N 1.320 121.237 119.914 0.004 0.000 3.383 563 V HA 0.051 4.171 4.120 -0.001 0.000 0.272 563 V C 1.822 177.943 176.094 0.046 0.000 1.181 563 V CA 1.829 64.139 62.300 0.016 0.000 1.171 563 V CB -0.745 31.046 31.823 -0.055 0.000 0.800 563 V HN 0.644 nan 8.190 nan 0.000 0.515 564 G N -0.545 108.284 108.800 0.048 0.000 2.939 564 G HA2 0.492 4.452 3.960 -0.001 0.000 0.210 564 G HA3 0.492 4.452 3.960 -0.001 0.000 0.210 564 G C 0.890 175.835 174.900 0.075 0.000 1.160 564 G CA 0.515 45.650 45.100 0.058 0.000 0.770 564 G HN 1.516 nan 8.290 nan 0.000 0.543 565 G N -1.758 107.092 108.800 0.084 0.000 2.710 565 G HA2 0.019 3.979 3.960 -0.001 0.000 0.668 565 G HA3 0.019 3.979 3.960 -0.001 0.000 0.668 565 G C -0.614 174.348 174.900 0.103 0.000 1.320 565 G CA -0.470 44.686 45.100 0.093 0.000 0.860 565 G HN 0.828 nan 8.290 nan 0.000 0.538 566 c N -1.202 117.457 118.600 0.098 0.000 2.994 566 c HA 0.650 5.220 4.570 -0.001 0.000 0.305 566 c C 0.568 174.696 174.090 0.063 0.000 1.251 566 c CA -0.594 55.795 56.329 0.101 0.000 1.478 566 c CB 1.484 44.046 42.510 0.086 0.000 1.922 566 c HN 0.944 nan 8.230 nan 0.000 0.472 567 V N 2.879 122.830 119.914 0.061 0.000 2.572 567 V HA 0.433 4.552 4.120 -0.001 0.000 0.291 567 V C 0.930 177.054 176.094 0.050 0.000 1.039 567 V CA 0.195 62.508 62.300 0.021 0.000 1.055 567 V CB 0.867 32.691 31.823 0.001 0.000 0.969 567 V HN 1.076 nan 8.190 nan 0.000 0.482 568 A N 4.248 127.118 122.820 0.084 0.000 2.346 568 A HA 0.337 4.656 4.320 -0.001 0.000 0.252 568 A C 0.094 177.663 177.584 -0.026 0.000 1.089 568 A CA -0.286 51.777 52.037 0.044 0.000 0.797 568 A CB -0.128 18.993 19.000 0.202 0.000 1.047 568 A HN 0.948 nan 8.150 nan 0.000 0.494 569 H N 1.051 119.995 119.070 -0.210 0.000 2.767 569 H HA 0.202 4.758 4.556 -0.001 0.000 0.316 569 H C -2.160 172.862 175.328 -0.511 0.000 1.059 569 H CA -1.516 54.341 56.048 -0.318 0.000 1.461 569 H CB 0.225 29.805 29.762 -0.303 0.000 1.475 569 H HN 0.408 nan 8.280 nan 0.000 0.531 570 P HA -0.131 nan 4.420 nan 0.000 0.259 570 P C -0.581 176.270 177.300 -0.747 0.000 1.163 570 P CA 0.938 63.398 63.100 -1.067 0.000 0.760 570 P CB 0.076 31.098 31.700 -1.129 0.000 0.762 571 H N -0.030 118.912 119.070 -0.213 0.000 2.992 571 H HA -0.154 4.401 4.556 -0.001 0.000 0.266 571 H C 0.816 175.931 175.328 -0.355 0.000 1.200 571 H CA 0.674 56.593 56.048 -0.215 0.000 1.135 571 H CB -2.304 27.346 29.762 -0.186 0.000 1.282 571 H HN 0.465 nan 8.280 nan 0.000 0.351 572 S N -1.438 113.983 115.700 -0.465 0.000 2.593 572 S HA 0.023 4.493 4.470 -0.001 0.000 0.217 572 S C 0.311 174.235 174.600 -1.127 0.000 0.966 572 S CA 0.067 57.809 58.200 -0.764 0.000 0.914 572 S CB -0.030 62.617 63.200 -0.922 0.000 0.776 572 S HN 0.517 nan 8.310 nan 0.000 0.523 573 W N 2.216 123.161 121.300 -0.592 0.000 2.104 573 W HA 0.404 5.064 4.660 -0.001 0.000 0.291 573 W C -2.283 173.668 176.519 -0.947 0.000 0.936 573 W CA -2.096 54.630 57.345 -1.031 0.000 1.856 573 W CB 1.046 30.104 29.460 -0.669 0.000 2.036 573 W HN 0.038 nan 8.180 nan 0.000 0.393 574 P HA -0.176 nan 4.420 nan 0.000 0.228 574 P C 0.734 177.965 177.300 -0.114 0.000 1.151 574 P CA 1.422 64.329 63.100 -0.321 0.000 0.770 574 P CB 0.017 31.565 31.700 -0.255 0.000 0.786 575 W N -0.654 120.722 121.300 0.126 0.000 3.197 575 W HA 0.379 5.039 4.660 -0.000 0.000 0.274 575 W C 0.653 177.243 176.519 0.118 0.000 1.297 575 W CA -0.617 56.794 57.345 0.110 0.000 1.662 575 W CB -1.480 28.044 29.460 0.105 0.000 1.106 575 W HN -0.150 nan 8.180 nan 0.000 0.663 576 Q N 2.319 122.184 119.800 0.109 0.000 2.274 576 Q HA 0.266 4.605 4.340 -0.001 0.000 0.280 576 Q C -0.700 175.449 176.000 0.249 0.000 1.047 576 Q CA 0.279 56.187 55.803 0.175 0.000 0.907 576 Q CB 0.882 29.647 28.738 0.044 0.000 1.171 576 Q HN 0.125 nan 8.270 nan 0.000 0.381 577 V N 3.527 123.604 119.914 0.272 0.000 2.715 577 V HA 0.572 4.691 4.120 -0.001 0.000 0.310 577 V C -0.582 175.706 176.094 0.322 0.000 1.054 577 V CA -0.671 61.777 62.300 0.247 0.000 0.928 577 V CB 2.031 33.953 31.823 0.166 0.000 1.007 577 V HN 0.825 nan 8.190 nan 0.000 0.437 578 S N 4.385 120.217 115.700 0.220 0.000 2.566 578 S HA 0.568 5.037 4.470 -0.001 0.000 0.324 578 S C -1.040 173.600 174.600 0.067 0.000 1.081 578 S CA -0.500 57.802 58.200 0.170 0.000 1.105 578 S CB 0.798 63.871 63.200 -0.212 0.000 0.981 578 S HN 0.577 nan 8.310 nan 0.000 0.464 579 L N 6.568 127.749 121.223 -0.070 0.000 2.281 579 L HA 0.573 4.913 4.340 -0.001 0.000 0.285 579 L C 0.107 176.872 176.870 -0.176 0.000 1.074 579 L CA 0.266 54.996 54.840 -0.183 0.000 0.817 579 L CB 0.443 42.258 42.059 -0.407 0.000 1.168 579 L HN 0.706 nan 8.230 nan 0.000 0.434 580 R N 2.079 122.652 120.500 0.122 0.000 2.873 580 R HA 0.606 4.946 4.340 -0.001 0.000 0.264 580 R C -0.348 176.167 176.300 0.358 0.000 1.026 580 R CA -0.661 55.602 56.100 0.271 0.000 1.002 580 R CB 1.252 31.633 30.300 0.135 0.000 1.174 580 R HN 0.675 nan 8.270 nan 0.000 0.488 581 T N -2.040 112.649 114.554 0.224 0.000 2.849 581 T HA 0.129 4.478 4.350 -0.001 0.000 0.284 581 T C 1.160 175.803 174.700 -0.095 0.000 1.004 581 T CA -0.726 61.344 62.100 -0.050 0.000 1.021 581 T CB 1.366 70.137 68.868 -0.161 0.000 1.013 581 T HN 0.709 nan 8.240 nan 0.000 0.527 582 R N 0.016 120.349 120.500 -0.279 0.000 2.226 582 R HA -0.044 4.296 4.340 -0.001 0.000 0.246 582 R C 1.074 177.259 176.300 -0.192 0.000 1.161 582 R CA 1.554 57.471 56.100 -0.305 0.000 0.997 582 R CB -0.704 29.294 30.300 -0.503 0.000 0.870 582 R HN 0.805 nan 8.270 nan 0.000 0.465 583 F N -0.399 119.527 119.950 -0.041 0.000 2.660 583 F HA 0.270 4.796 4.527 -0.000 0.000 0.297 583 F C 1.351 177.142 175.800 -0.015 0.000 1.132 583 F CA -0.132 57.849 58.000 -0.031 0.000 1.372 583 F CB 0.815 39.792 39.000 -0.039 0.000 1.003 583 F HN 0.292 nan 8.300 nan 0.000 0.524 584 G N 1.378 110.265 108.800 0.144 0.000 2.160 584 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.251 584 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.251 584 G C 0.093 175.047 174.900 0.090 0.000 1.008 584 G CA -0.296 44.860 45.100 0.093 0.000 0.724 584 G HN 0.354 nan 8.290 nan 0.000 0.514 585 M N 0.935 120.609 119.600 0.125 0.000 2.088 585 M HA 0.322 4.802 4.480 -0.001 0.000 0.346 585 M C 0.544 176.966 176.300 0.204 0.000 1.111 585 M CA -0.903 54.478 55.300 0.134 0.000 1.017 585 M CB 0.611 33.285 32.600 0.123 0.000 1.568 585 M HN 0.372 nan 8.290 nan 0.000 0.445 586 H N 4.649 123.739 119.070 0.033 0.000 3.004 586 H HA 0.038 4.593 4.556 -0.001 0.000 0.316 586 H C -0.286 175.124 175.328 0.137 0.000 1.014 586 H CA 1.067 57.105 56.048 -0.017 0.000 1.454 586 H CB 0.249 29.877 29.762 -0.223 0.000 1.472 586 H HN 0.580 nan 8.280 nan 0.000 0.571 587 F N 1.352 121.016 119.950 -0.477 0.000 2.974 587 F HA 0.438 4.964 4.527 -0.001 0.000 0.357 587 F C -0.895 174.706 175.800 -0.331 0.000 1.114 587 F CA -0.662 57.156 58.000 -0.305 0.000 1.099 587 F CB -0.183 38.751 39.000 -0.109 0.000 1.205 587 F HN 0.524 nan 8.300 nan 0.000 0.535 588 c N 0.169 118.115 118.600 -1.091 0.000 3.275 588 c HA 0.754 5.324 4.570 -0.001 0.000 0.340 588 c C 0.539 174.381 174.090 -0.413 0.000 1.366 588 c CA -0.359 55.546 56.329 -0.708 0.000 1.227 588 c CB 1.191 43.197 42.510 -0.839 0.000 1.512 588 c HN 0.729 nan 8.230 nan 0.000 0.461 589 G N -0.220 108.493 108.800 -0.145 0.000 2.753 589 G HA2 0.882 4.842 3.960 -0.001 0.000 0.285 589 G HA3 0.882 4.842 3.960 -0.001 0.000 0.285 589 G C -0.241 174.667 174.900 0.013 0.000 1.344 589 G CA 0.129 45.280 45.100 0.084 0.000 1.050 589 G HN 1.654 nan 8.290 nan 0.000 0.532 590 G N -2.518 106.338 108.800 0.093 0.000 2.342 590 G HA2 0.548 4.508 3.960 -0.001 0.000 0.297 590 G HA3 0.548 4.508 3.960 -0.001 0.000 0.297 590 G C -1.455 173.528 174.900 0.139 0.000 1.313 590 G CA -0.190 44.955 45.100 0.075 0.000 0.830 590 G HN 0.893 nan 8.290 nan 0.000 0.506 591 T N 0.245 114.881 114.554 0.137 0.000 2.971 591 T HA 0.484 4.834 4.350 -0.001 0.000 0.304 591 T C -0.934 173.873 174.700 0.178 0.000 1.038 591 T CA -0.419 61.795 62.100 0.190 0.000 1.007 591 T CB 1.882 70.831 68.868 0.133 0.000 1.055 591 T HN 0.750 nan 8.240 nan 0.000 0.451 592 L N 5.098 126.460 121.223 0.233 0.000 2.369 592 L HA 0.468 4.808 4.340 -0.001 0.000 0.279 592 L C 0.868 177.845 176.870 0.178 0.000 1.108 592 L CA 0.085 55.047 54.840 0.204 0.000 0.852 592 L CB -0.029 42.161 42.059 0.219 0.000 1.169 592 L HN 0.793 nan 8.230 nan 0.000 0.452 593 I N 1.311 121.972 120.570 0.151 0.000 4.057 593 I HA 0.405 4.575 4.170 -0.001 0.000 0.334 593 I C 0.333 176.516 176.117 0.110 0.000 1.308 593 I CA 0.184 61.541 61.300 0.096 0.000 1.125 593 I CB 0.061 38.092 38.000 0.052 0.000 1.034 593 I HN 0.614 nan 8.210 nan 0.000 0.401 594 S N -0.104 115.698 115.700 0.170 0.000 2.595 594 S HA 0.439 4.908 4.470 -0.001 0.000 0.270 594 S C -2.623 172.081 174.600 0.173 0.000 1.145 594 S CA -0.700 57.607 58.200 0.177 0.000 0.825 594 S CB 1.208 64.544 63.200 0.227 0.000 1.107 594 S HN -0.194 nan 8.310 nan 0.000 0.461 595 P HA 0.021 nan 4.420 nan 0.000 0.222 595 P C 0.412 177.734 177.300 0.037 0.000 1.142 595 P CA 1.245 64.398 63.100 0.089 0.000 0.788 595 P CB -0.004 31.742 31.700 0.078 0.000 0.767 596 E N -3.658 116.557 120.200 0.025 0.000 2.630 596 E HA 0.100 4.449 4.350 -0.001 0.000 0.218 596 E C -0.493 175.801 176.600 -0.509 0.000 0.977 596 E CA -0.161 56.099 56.400 -0.234 0.000 1.038 596 E CB 0.301 29.814 29.700 -0.312 0.000 1.051 596 E HN 0.249 nan 8.360 nan 0.000 0.487 597 W N 0.511 121.821 121.300 0.018 0.000 2.998 597 W HA 0.476 5.136 4.660 -0.000 0.000 0.335 597 W C -0.789 175.744 176.519 0.023 0.000 1.110 597 W CA -0.696 56.654 57.345 0.008 0.000 1.230 597 W CB 1.487 30.925 29.460 -0.036 0.000 1.405 597 W HN -0.339 nan 8.180 nan 0.000 0.493 598 V N 4.263 124.342 119.914 0.275 0.000 2.588 598 V HA 0.470 4.589 4.120 -0.001 0.000 0.304 598 V C -1.002 175.199 176.094 0.178 0.000 1.042 598 V CA -1.048 61.362 62.300 0.183 0.000 0.877 598 V CB 1.748 33.641 31.823 0.117 0.000 0.996 598 V HN 0.395 nan 8.190 nan 0.000 0.425 599 L N 4.521 125.822 121.223 0.129 0.000 2.307 599 L HA 0.861 5.201 4.340 -0.001 0.000 0.284 599 L C 0.005 176.912 176.870 0.061 0.000 1.023 599 L CA 0.974 55.873 54.840 0.099 0.000 0.810 599 L CB 1.817 43.920 42.059 0.072 0.000 1.231 599 L HN 0.858 nan 8.230 nan 0.000 0.423 600 T N 2.917 117.494 114.554 0.039 0.000 2.598 600 T HA 0.824 5.174 4.350 -0.001 0.000 0.289 600 T C -1.359 173.316 174.700 -0.042 0.000 1.056 600 T CA -0.033 62.058 62.100 -0.016 0.000 1.088 600 T CB 1.069 69.906 68.868 -0.052 0.000 1.519 600 T HN 0.806 nan 8.240 nan 0.000 0.488 601 A N 0.403 123.174 122.820 -0.081 0.000 2.305 601 A HA 0.745 5.065 4.320 -0.001 0.000 0.322 601 A C 1.337 178.893 177.584 -0.047 0.000 1.187 601 A CA 0.170 52.155 52.037 -0.088 0.000 0.825 601 A CB 0.587 19.514 19.000 -0.122 0.000 1.164 601 A HN 1.155 nan 8.150 nan 0.000 0.498 602 A N 0.852 123.651 122.820 -0.035 0.000 2.024 602 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 602 A C 1.805 179.430 177.584 0.069 0.000 1.164 602 A CA 2.181 54.219 52.037 0.002 0.000 0.643 602 A CB -0.767 18.223 19.000 -0.018 0.000 0.806 602 A HN 1.006 nan 8.150 nan 0.000 0.451 603 H N -0.738 118.295 119.070 -0.061 0.000 2.421 603 H HA -0.105 4.451 4.556 -0.001 0.000 0.298 603 H C 1.936 177.273 175.328 0.016 0.000 1.087 603 H CA 1.142 57.172 56.048 -0.030 0.000 1.330 603 H CB -0.558 29.169 29.762 -0.058 0.000 1.388 603 H HN 0.497 nan 8.280 nan 0.000 0.526 604 c N -0.018 118.619 118.600 0.061 0.000 2.437 604 c HA -0.003 4.567 4.570 -0.001 0.000 0.283 604 c C 1.956 176.174 174.090 0.213 0.000 1.424 604 c CA 0.472 56.868 56.329 0.112 0.000 1.782 604 c CB -0.951 41.522 42.510 -0.062 0.000 1.833 604 c HN 0.431 nan 8.230 nan 0.000 0.532 605 L N 0.092 121.341 121.223 0.044 0.000 2.872 605 L HA 0.176 4.516 4.340 -0.001 0.000 0.245 605 L C 1.869 178.817 176.870 0.130 0.000 1.211 605 L CA 0.045 54.904 54.840 0.031 0.000 1.013 605 L CB -0.586 41.352 42.059 -0.201 0.000 1.326 605 L HN 0.249 nan 8.230 nan 0.000 0.525 606 E N 2.068 122.319 120.200 0.084 0.000 2.038 606 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 606 E C 1.974 178.594 176.600 0.033 0.000 1.000 606 E CA 1.713 58.133 56.400 0.033 0.000 0.803 606 E CB 0.044 29.701 29.700 -0.073 0.000 0.750 606 E HN 0.582 nan 8.360 nan 0.000 0.448 607 K N 0.445 120.855 120.400 0.017 0.000 2.209 607 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 607 K C 0.764 177.352 176.600 -0.019 0.000 1.048 607 K CA 1.006 57.275 56.287 -0.031 0.000 0.940 607 K CB 0.208 32.639 32.500 -0.114 0.000 0.729 607 K HN -0.072 nan 8.250 nan 0.000 0.451 608 S N -0.051 115.687 115.700 0.063 0.000 2.543 608 S HA 0.331 4.801 4.470 -0.001 0.000 0.271 608 S C -2.562 172.135 174.600 0.163 0.000 1.148 608 S CA -1.410 56.812 58.200 0.038 0.000 0.914 608 S CB 2.011 65.133 63.200 -0.130 0.000 1.096 608 S HN 0.076 nan 8.310 nan 0.000 0.471 609 P HA 0.149 nan 4.420 nan 0.000 0.251 609 P C -0.343 177.009 177.300 0.086 0.000 1.223 609 P CA -0.001 63.151 63.100 0.086 0.000 0.796 609 P CB 0.081 31.802 31.700 0.034 0.000 1.068 610 R N 1.108 121.649 120.500 0.068 0.000 2.267 610 R HA 0.212 4.552 4.340 -0.001 0.000 0.319 610 R C -1.783 174.579 176.300 0.103 0.000 1.067 610 R CA -1.659 54.460 56.100 0.031 0.000 0.936 610 R CB 0.058 30.332 30.300 -0.042 0.000 1.006 610 R HN 0.015 nan 8.270 nan 0.000 0.452 611 P HA -0.160 nan 4.420 nan 0.000 0.218 611 P C 1.104 178.473 177.300 0.115 0.000 1.149 611 P CA 1.163 64.360 63.100 0.161 0.000 0.817 611 P CB 0.204 31.932 31.700 0.046 0.000 0.785 612 S N -1.812 113.891 115.700 0.006 0.000 2.474 612 S HA -0.053 4.417 4.470 -0.001 0.000 0.235 612 S C 1.959 176.482 174.600 -0.128 0.000 0.997 612 S CA 1.021 59.193 58.200 -0.047 0.000 0.949 612 S CB -1.322 61.841 63.200 -0.063 0.000 0.766 612 S HN -0.004 nan 8.310 nan 0.000 0.517 613 S N 0.372 115.933 115.700 -0.232 0.000 2.481 613 S HA 0.207 4.676 4.470 -0.001 0.000 0.231 613 S C -0.387 173.819 174.600 -0.657 0.000 0.996 613 S CA 0.267 58.160 58.200 -0.512 0.000 0.942 613 S CB -0.172 62.601 63.200 -0.712 0.000 0.768 613 S HN 0.681 nan 8.310 nan 0.000 0.520 614 Y N 0.668 120.965 120.300 -0.005 0.000 2.429 614 Y HA 0.624 5.174 4.550 -0.000 0.000 0.342 614 Y C 0.013 175.932 175.900 0.031 0.000 1.004 614 Y CA -1.022 57.114 58.100 0.061 0.000 1.075 614 Y CB 1.186 39.703 38.460 0.094 0.000 1.214 614 Y HN -0.245 nan 8.280 nan 0.000 0.455 615 K N 1.217 121.731 120.400 0.190 0.000 2.318 615 K HA 0.759 5.078 4.320 -0.001 0.000 0.249 615 K C -1.686 174.975 176.600 0.101 0.000 0.942 615 K CA -0.768 55.581 56.287 0.103 0.000 0.808 615 K CB 2.102 34.638 32.500 0.060 0.000 1.189 615 K HN 0.445 nan 8.250 nan 0.000 0.428 616 V N 4.466 124.419 119.914 0.065 0.000 2.417 616 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 616 V C -0.754 175.365 176.094 0.041 0.000 1.024 616 V CA -0.835 61.497 62.300 0.053 0.000 0.861 616 V CB 1.364 33.215 31.823 0.047 0.000 0.985 616 V HN 0.583 nan 8.190 nan 0.000 0.436 617 I N 6.103 126.697 120.570 0.041 0.000 2.378 617 I HA 0.541 4.711 4.170 -0.001 0.000 0.291 617 I C -0.350 175.807 176.117 0.067 0.000 0.992 617 I CA 0.018 61.335 61.300 0.027 0.000 1.154 617 I CB 1.626 39.615 38.000 -0.018 0.000 1.315 617 I HN 0.405 nan 8.210 nan 0.000 0.448 618 L N 4.969 126.230 121.223 0.063 0.000 2.362 618 L HA 0.722 5.062 4.340 -0.001 0.000 0.271 618 L C 0.868 177.797 176.870 0.098 0.000 1.002 618 L CA -0.533 54.364 54.840 0.096 0.000 0.818 618 L CB 1.946 44.053 42.059 0.080 0.000 1.298 618 L HN 0.777 nan 8.230 nan 0.000 0.420 619 G N 1.387 110.278 108.800 0.152 0.000 2.159 619 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.256 619 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.256 619 G C 0.214 175.328 174.900 0.358 0.000 0.977 619 G CA 0.064 45.290 45.100 0.211 0.000 0.652 619 G HN 0.928 nan 8.290 nan 0.000 0.531 620 A N -0.953 122.046 122.820 0.299 0.000 2.302 620 A HA 0.785 5.104 4.320 -0.001 0.000 0.285 620 A C 0.610 178.493 177.584 0.497 0.000 1.105 620 A CA 0.997 53.232 52.037 0.330 0.000 0.816 620 A CB 0.873 19.979 19.000 0.178 0.000 1.067 620 A HN 1.033 nan 8.150 nan 0.000 0.489 621 H N -0.275 118.981 119.070 0.311 0.000 2.348 621 H HA 0.195 4.751 4.556 -0.001 0.000 0.233 621 H C 0.687 176.238 175.328 0.373 0.000 0.889 621 H CA 0.942 57.124 56.048 0.224 0.000 1.034 621 H CB 0.009 29.744 29.762 -0.044 0.000 1.393 621 H HN 0.664 nan 8.280 nan 0.000 0.422 622 Q N 1.258 121.171 119.800 0.188 0.000 2.288 622 Q HA 0.068 4.408 4.340 -0.001 0.000 0.254 622 Q C 0.993 176.957 176.000 -0.060 0.000 0.932 622 Q CA 0.117 55.955 55.803 0.057 0.000 0.902 622 Q CB 1.115 29.883 28.738 0.050 0.000 1.203 622 Q HN 0.474 nan 8.270 nan 0.000 0.415 623 E N 2.561 122.637 120.200 -0.207 0.000 2.216 623 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 623 E C 0.506 176.902 176.600 -0.340 0.000 0.988 623 E CA 0.913 56.970 56.400 -0.571 0.000 0.834 623 E CB 0.460 29.764 29.700 -0.660 0.000 0.772 623 E HN 0.663 nan 8.360 nan 0.000 0.479 624 V N 0.642 120.453 119.914 -0.172 0.000 2.840 624 V HA 0.018 4.137 4.120 -0.001 0.000 0.234 624 V C 0.690 176.741 176.094 -0.072 0.000 1.159 624 V CA 0.110 62.346 62.300 -0.105 0.000 1.194 624 V CB 0.023 31.809 31.823 -0.063 0.000 0.971 624 V HN 0.086 nan 8.190 nan 0.000 0.494 625 N N 2.850 121.520 118.700 -0.049 0.000 2.895 625 N HA 0.229 4.969 4.740 -0.001 0.000 0.277 625 N C -0.367 175.127 175.510 -0.027 0.000 1.185 625 N CA 0.123 53.156 53.050 -0.028 0.000 1.106 625 N CB 0.052 38.533 38.487 -0.010 0.000 1.422 625 N HN 0.382 nan 8.380 nan 0.000 0.521 626 L N 1.258 122.453 121.223 -0.047 0.000 2.578 626 L HA -0.048 4.292 4.340 -0.001 0.000 0.279 626 L C 1.047 177.884 176.870 -0.054 0.000 1.227 626 L CA 0.178 54.984 54.840 -0.057 0.000 0.900 626 L CB 0.119 42.133 42.059 -0.075 0.000 1.144 626 L HN 0.202 nan 8.230 nan 0.000 0.496 627 E N 4.476 124.636 120.200 -0.066 0.000 2.442 627 E HA -0.039 4.310 4.350 -0.001 0.000 0.260 627 E C -1.475 175.033 176.600 -0.153 0.000 1.148 627 E CA -0.736 55.619 56.400 -0.076 0.000 0.976 627 E CB 0.096 29.752 29.700 -0.073 0.000 0.967 627 E HN 0.372 nan 8.360 nan 0.000 0.454 628 P HA -0.179 nan 4.420 nan 0.000 0.216 628 P C 0.877 178.141 177.300 -0.060 0.000 1.153 628 P CA 1.417 64.502 63.100 -0.026 0.000 0.848 628 P CB -0.053 31.674 31.700 0.045 0.000 0.787 629 H N -1.560 117.504 119.070 -0.009 0.000 2.559 629 H HA 0.074 4.629 4.556 -0.001 0.000 0.273 629 H C 0.370 175.682 175.328 -0.027 0.000 1.000 629 H CA 0.071 56.100 56.048 -0.032 0.000 1.195 629 H CB -1.118 28.599 29.762 -0.074 0.000 1.368 629 H HN -0.084 nan 8.280 nan 0.000 0.592 630 V N 2.625 122.226 119.914 -0.522 0.000 2.694 630 V HA -0.113 4.006 4.120 -0.001 0.000 0.306 630 V C 0.386 176.419 176.094 -0.101 0.000 1.054 630 V CA 0.652 62.772 62.300 -0.299 0.000 1.161 630 V CB 0.832 32.511 31.823 -0.241 0.000 0.916 630 V HN 0.516 nan 8.190 nan 0.000 0.490 631 Q N 4.175 123.952 119.800 -0.039 0.000 2.314 631 Q HA 0.397 4.737 4.340 -0.001 0.000 0.259 631 Q C -0.431 175.566 176.000 -0.004 0.000 0.951 631 Q CA -0.250 55.548 55.803 -0.008 0.000 0.909 631 Q CB 1.823 30.569 28.738 0.014 0.000 1.236 631 Q HN 0.716 nan 8.270 nan 0.000 0.444 632 E N 4.117 124.314 120.200 -0.006 0.000 2.092 632 E HA 0.361 4.711 4.350 -0.001 0.000 0.271 632 E C -1.115 175.488 176.600 0.005 0.000 0.919 632 E CA -0.305 56.096 56.400 0.001 0.000 0.760 632 E CB 0.715 30.412 29.700 -0.004 0.000 1.106 632 E HN 0.510 nan 8.360 nan 0.000 0.408 633 I N 3.401 123.977 120.570 0.010 0.000 2.530 633 I HA 0.292 4.462 4.170 -0.001 0.000 0.297 633 I C 0.401 176.523 176.117 0.008 0.000 1.011 633 I CA -1.104 60.199 61.300 0.004 0.000 1.107 633 I CB 1.678 39.678 38.000 0.000 0.000 1.285 633 I HN 0.403 nan 8.210 nan 0.000 0.436 634 E N 3.773 123.972 120.200 -0.002 0.000 2.369 634 E HA 0.402 4.752 4.350 -0.001 0.000 0.255 634 E C -0.775 175.823 176.600 -0.003 0.000 1.172 634 E CA -0.419 55.982 56.400 0.002 0.000 0.932 634 E CB 1.724 31.419 29.700 -0.009 0.000 1.040 634 E HN 0.209 nan 8.360 nan 0.000 0.454 635 V N 1.284 121.205 119.914 0.012 0.000 2.540 635 V HA 0.106 4.226 4.120 -0.001 0.000 0.302 635 V C 0.971 177.060 176.094 -0.009 0.000 1.035 635 V CA -0.282 62.020 62.300 0.003 0.000 0.873 635 V CB 1.644 33.503 31.823 0.060 0.000 0.992 635 V HN 0.786 nan 8.190 nan 0.000 0.428 636 S N 3.664 119.337 115.700 -0.045 0.000 2.483 636 S HA 0.336 4.806 4.470 -0.001 0.000 0.221 636 S C 0.679 175.247 174.600 -0.053 0.000 1.030 636 S CA -0.271 57.903 58.200 -0.043 0.000 0.925 636 S CB 0.379 63.547 63.200 -0.052 0.000 0.795 636 S HN 0.626 nan 8.310 nan 0.000 0.511 637 R N 0.372 120.829 120.500 -0.072 0.000 2.740 637 R HA 0.617 4.957 4.340 -0.001 0.000 0.273 637 R C -1.694 174.498 176.300 -0.181 0.000 0.998 637 R CA -0.534 55.467 56.100 -0.165 0.000 0.900 637 R CB 1.505 31.691 30.300 -0.189 0.000 1.223 637 R HN 0.199 nan 8.270 nan 0.000 0.466 638 L N 1.776 122.792 121.223 -0.344 0.000 2.365 638 L HA 0.626 4.965 4.340 -0.001 0.000 0.273 638 L C -0.976 175.661 176.870 -0.388 0.000 1.000 638 L CA -0.768 53.955 54.840 -0.195 0.000 0.819 638 L CB 1.388 43.385 42.059 -0.103 0.000 1.284 638 L HN 0.404 nan 8.230 nan 0.000 0.418 639 F N 3.044 123.098 119.950 0.172 0.000 2.499 639 F HA 0.527 5.053 4.527 -0.000 0.000 0.333 639 F C -0.277 175.724 175.800 0.335 0.000 1.138 639 F CA -0.472 57.675 58.000 0.246 0.000 0.945 639 F CB 1.595 40.729 39.000 0.222 0.000 1.181 639 F HN 0.166 nan 8.300 nan 0.000 0.435 640 L N 2.834 124.296 121.223 0.399 0.000 2.307 640 L HA 0.370 4.710 4.340 -0.001 0.000 0.282 640 L C 0.561 177.523 176.870 0.152 0.000 1.051 640 L CA -0.882 54.104 54.840 0.243 0.000 0.804 640 L CB 0.969 43.088 42.059 0.101 0.000 1.197 640 L HN 0.526 nan 8.230 nan 0.000 0.431 641 E N 4.083 124.140 120.200 -0.239 0.000 2.529 641 E HA -0.042 4.308 4.350 -0.001 0.000 0.259 641 E C -1.756 174.593 176.600 -0.419 0.000 0.966 641 E CA -1.062 54.807 56.400 -0.885 0.000 0.937 641 E CB 1.261 30.459 29.700 -0.836 0.000 0.923 641 E HN 0.337 nan 8.360 nan 0.000 0.468 642 P HA -0.143 nan 4.420 nan 0.000 0.216 642 P C 0.927 178.158 177.300 -0.116 0.000 1.153 642 P CA 1.765 64.767 63.100 -0.163 0.000 0.858 642 P CB 0.007 31.633 31.700 -0.124 0.000 0.789 643 T N -4.326 110.145 114.554 -0.138 0.000 3.272 643 T HA 0.243 4.593 4.350 -0.001 0.000 0.250 643 T C 0.830 175.494 174.700 -0.060 0.000 1.082 643 T CA -0.346 61.710 62.100 -0.075 0.000 0.968 643 T CB -0.851 67.981 68.868 -0.060 0.000 1.015 643 T HN -0.020 nan 8.240 nan 0.000 0.563 644 R N 0.066 120.516 120.500 -0.083 0.000 3.776 644 R HA -0.114 4.226 4.340 -0.001 0.000 0.312 644 R C -0.563 175.689 176.300 -0.080 0.000 1.181 644 R CA 0.512 56.570 56.100 -0.070 0.000 0.836 644 R CB -1.180 29.096 30.300 -0.041 0.000 1.324 644 R HN 0.316 nan 8.270 nan 0.000 0.501 645 K N 0.518 120.858 120.400 -0.100 0.000 2.126 645 K HA 0.056 4.376 4.320 -0.001 0.000 0.257 645 K C 0.079 176.553 176.600 -0.209 0.000 1.007 645 K CA -0.381 55.840 56.287 -0.111 0.000 0.928 645 K CB 0.632 33.123 32.500 -0.015 0.000 1.013 645 K HN 0.035 nan 8.250 nan 0.000 0.473 646 D N 1.774 122.047 120.400 -0.212 0.000 2.671 646 D HA 0.187 4.826 4.640 -0.001 0.000 0.228 646 D C -0.754 175.392 176.300 -0.256 0.000 1.102 646 D CA 0.205 54.081 54.000 -0.206 0.000 1.044 646 D CB -0.780 39.903 40.800 -0.194 0.000 1.113 646 D HN 0.315 nan 8.370 nan 0.000 0.480 647 I N 0.670 121.066 120.570 -0.291 0.000 2.722 647 I HA 0.634 4.804 4.170 -0.001 0.000 0.292 647 I C -1.677 174.406 176.117 -0.056 0.000 1.267 647 I CA -0.547 60.601 61.300 -0.254 0.000 1.036 647 I CB 1.594 39.263 38.000 -0.552 0.000 1.281 647 I HN 0.188 nan 8.210 nan 0.000 0.423 648 A N 6.861 129.749 122.820 0.114 0.000 2.612 648 A HA 0.798 5.117 4.320 -0.001 0.000 0.293 648 A C -2.188 175.565 177.584 0.283 0.000 1.075 648 A CA -0.533 51.682 52.037 0.298 0.000 0.680 648 A CB 1.729 20.822 19.000 0.155 0.000 1.279 648 A HN 0.602 nan 8.150 nan 0.000 0.411 649 L N 0.696 122.135 121.223 0.361 0.000 2.334 649 L HA 0.652 4.992 4.340 -0.001 0.000 0.276 649 L C -1.069 176.048 176.870 0.412 0.000 1.014 649 L CA -0.624 54.417 54.840 0.334 0.000 0.815 649 L CB 1.752 43.947 42.059 0.225 0.000 1.268 649 L HN 0.626 nan 8.230 nan 0.000 0.428 650 L N 3.042 124.467 121.223 0.337 0.000 2.349 650 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 650 L C -0.448 176.474 176.870 0.087 0.000 0.996 650 L CA -0.600 54.353 54.840 0.188 0.000 0.825 650 L CB 1.778 43.876 42.059 0.064 0.000 1.243 650 L HN 0.450 nan 8.230 nan 0.000 0.412 651 K N 4.433 124.770 120.400 -0.106 0.000 2.253 651 K HA 0.511 4.830 4.320 -0.001 0.000 0.277 651 K C -0.555 175.829 176.600 -0.360 0.000 1.053 651 K CA -0.476 55.412 56.287 -0.665 0.000 0.892 651 K CB 0.688 32.730 32.500 -0.763 0.000 1.102 651 K HN 0.512 nan 8.250 nan 0.000 0.469 652 L N 3.328 124.341 121.223 -0.349 0.000 2.483 652 L HA 0.013 4.352 4.340 -0.001 0.000 0.276 652 L C 1.286 178.056 176.870 -0.167 0.000 1.213 652 L CA -0.235 54.495 54.840 -0.184 0.000 0.843 652 L CB 0.932 42.908 42.059 -0.138 0.000 1.107 652 L HN 0.812 nan 8.230 nan 0.000 0.487 653 S N 0.148 115.791 115.700 -0.095 0.000 2.406 653 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 653 S C 0.677 175.238 174.600 -0.065 0.000 1.020 653 S CA 0.995 59.152 58.200 -0.073 0.000 0.965 653 S CB -0.021 63.153 63.200 -0.043 0.000 0.798 653 S HN 0.831 nan 8.310 nan 0.000 0.488 654 S N 0.806 116.470 115.700 -0.060 0.000 2.548 654 S HA 0.625 5.095 4.470 -0.001 0.000 0.286 654 S C -3.465 171.106 174.600 -0.048 0.000 1.098 654 S CA -1.847 56.327 58.200 -0.044 0.000 0.930 654 S CB 1.775 64.961 63.200 -0.023 0.000 1.070 654 S HN -0.167 nan 8.310 nan 0.000 0.480 655 P HA 0.372 nan 4.420 nan 0.000 0.276 655 P C -0.389 176.910 177.300 -0.002 0.000 1.235 655 P CA -0.161 62.925 63.100 -0.024 0.000 0.772 655 P CB 0.436 32.133 31.700 -0.005 0.000 0.871 656 A N 3.483 126.307 122.820 0.007 0.000 2.466 656 A HA 0.234 4.554 4.320 -0.001 0.000 0.238 656 A C 0.073 177.676 177.584 0.032 0.000 1.074 656 A CA -0.181 51.870 52.037 0.022 0.000 0.774 656 A CB -0.055 18.967 19.000 0.037 0.000 1.015 656 A HN 0.404 nan 8.150 nan 0.000 0.498 657 V N 3.670 123.603 119.914 0.031 0.000 2.461 657 V HA 0.149 4.269 4.120 -0.001 0.000 0.275 657 V C 0.036 176.152 176.094 0.036 0.000 1.047 657 V CA -0.501 61.822 62.300 0.038 0.000 0.955 657 V CB 0.997 32.840 31.823 0.033 0.000 0.988 657 V HN 0.612 nan 8.190 nan 0.000 0.471 658 I N 5.791 126.398 120.570 0.062 0.000 2.396 658 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 658 I C 0.733 176.866 176.117 0.027 0.000 1.056 658 I CA 0.501 61.833 61.300 0.054 0.000 1.365 658 I CB 0.663 38.755 38.000 0.153 0.000 1.407 658 I HN 0.904 nan 8.210 nan 0.000 0.509 659 T N 1.344 115.778 114.554 -0.199 0.000 2.626 659 T HA 0.354 4.704 4.350 -0.001 0.000 0.279 659 T C 0.500 174.629 174.700 -0.952 0.000 0.983 659 T CA -0.535 61.388 62.100 -0.295 0.000 1.059 659 T CB 1.419 70.198 68.868 -0.149 0.000 1.396 659 T HN 0.462 nan 8.240 nan 0.000 0.519 660 D N -0.727 119.269 120.400 -0.673 0.000 2.349 660 D HA 0.097 4.737 4.640 -0.001 0.000 0.224 660 D C 1.022 177.063 176.300 -0.431 0.000 1.029 660 D CA 0.296 53.897 54.000 -0.665 0.000 0.879 660 D CB -0.023 40.694 40.800 -0.139 0.000 0.906 660 D HN 0.623 nan 8.370 nan 0.000 0.528 661 K N -0.416 119.750 120.400 -0.390 0.000 2.425 661 K HA 0.207 4.526 4.320 -0.001 0.000 0.201 661 K C -0.335 176.157 176.600 -0.181 0.000 1.128 661 K CA -0.015 56.088 56.287 -0.306 0.000 1.000 661 K CB 2.283 34.484 32.500 -0.498 0.000 0.961 661 K HN -0.031 nan 8.250 nan 0.000 0.555 662 V N 3.185 122.981 119.914 -0.196 0.000 2.357 662 V HA 0.432 4.552 4.120 -0.001 0.000 0.281 662 V C -0.811 175.223 176.094 -0.100 0.000 1.015 662 V CA -0.561 61.689 62.300 -0.083 0.000 0.827 662 V CB 1.185 32.992 31.823 -0.025 0.000 1.018 662 V HN 0.104 nan 8.190 nan 0.000 0.432 663 I N 6.731 127.301 120.570 0.001 0.000 2.569 663 I HA 0.469 4.639 4.170 -0.001 0.000 0.290 663 I C -2.660 173.647 176.117 0.317 0.000 1.088 663 I CA -2.086 59.280 61.300 0.110 0.000 1.047 663 I CB 3.418 41.478 38.000 0.101 0.000 1.237 663 I HN 0.382 nan 8.210 nan 0.000 0.421 664 P HA 0.264 nan 4.420 nan 0.000 0.274 664 P C -0.876 176.575 177.300 0.252 0.000 1.237 664 P CA -0.354 62.910 63.100 0.272 0.000 0.793 664 P CB 0.760 32.560 31.700 0.166 0.000 0.977 665 A N 1.017 123.851 122.820 0.024 0.000 2.295 665 A HA 0.471 4.790 4.320 -0.001 0.000 0.318 665 A C -0.009 177.434 177.584 -0.236 0.000 1.134 665 A CA -0.403 51.367 52.037 -0.444 0.000 0.827 665 A CB 0.082 18.473 19.000 -1.015 0.000 1.136 665 A HN 0.609 nan 8.150 nan 0.000 0.493 666 c N 0.866 119.319 118.600 -0.245 0.000 2.595 666 c HA 0.473 5.043 4.570 -0.001 0.000 0.384 666 c C 0.518 174.521 174.090 -0.145 0.000 1.289 666 c CA -0.392 55.849 56.329 -0.146 0.000 2.372 666 c CB -0.670 41.762 42.510 -0.130 0.000 2.593 666 c HN 0.679 nan 8.230 nan 0.000 0.639 667 L N 3.586 124.745 121.223 -0.106 0.000 2.331 667 L HA 0.497 4.837 4.340 -0.001 0.000 0.275 667 L C -1.778 175.032 176.870 -0.100 0.000 1.022 667 L CA -1.257 53.532 54.840 -0.085 0.000 0.812 667 L CB 1.596 43.616 42.059 -0.065 0.000 1.257 667 L HN 0.510 nan 8.230 nan 0.000 0.435 668 P HA 0.212 nan 4.420 nan 0.000 0.281 668 P C -0.649 176.591 177.300 -0.101 0.000 1.281 668 P CA -0.549 62.464 63.100 -0.145 0.000 0.811 668 P CB 1.010 32.663 31.700 -0.079 0.000 1.154 669 S N 1.041 116.652 115.700 -0.149 0.000 2.572 669 S HA 0.215 4.685 4.470 -0.001 0.000 0.279 669 S C -2.091 172.529 174.600 0.033 0.000 1.341 669 S CA -0.519 57.647 58.200 -0.057 0.000 1.043 669 S CB -0.767 62.398 63.200 -0.058 0.000 0.887 669 S HN 0.366 nan 8.310 nan 0.000 0.516 670 P HA 0.086 nan 4.420 nan 0.000 0.265 670 P C 0.140 177.470 177.300 0.050 0.000 1.187 670 P CA 0.299 63.417 63.100 0.031 0.000 0.766 670 P CB 0.208 31.911 31.700 0.005 0.000 0.820 671 N N -1.341 117.379 118.700 0.034 0.000 2.778 671 N HA -0.263 4.477 4.740 -0.001 0.000 0.249 671 N C -0.089 175.453 175.510 0.054 0.000 1.069 671 N CA 0.837 53.896 53.050 0.015 0.000 0.831 671 N CB -2.140 36.340 38.487 -0.012 0.000 1.142 671 N HN 0.536 nan 8.380 nan 0.000 0.573 672 Y N 1.095 121.380 120.300 -0.024 0.000 2.578 672 Y HA 0.251 4.801 4.550 -0.001 0.000 0.339 672 Y C 0.317 176.208 175.900 -0.016 0.000 1.231 672 Y CA 0.134 58.222 58.100 -0.021 0.000 1.461 672 Y CB 0.755 39.202 38.460 -0.021 0.000 1.323 672 Y HN -0.083 nan 8.280 nan 0.000 0.590 673 V N 7.266 126.705 119.914 -0.792 0.000 2.349 673 V HA 0.199 4.318 4.120 -0.001 0.000 0.284 673 V C -0.764 174.865 176.094 -0.775 0.000 1.014 673 V CA -1.113 60.856 62.300 -0.552 0.000 0.826 673 V CB 1.088 32.721 31.823 -0.316 0.000 1.009 673 V HN 0.669 nan 8.190 nan 0.000 0.431 674 V N 4.319 123.975 119.914 -0.429 0.000 2.617 674 V HA 0.291 4.411 4.120 -0.001 0.000 0.304 674 V C 1.128 177.121 176.094 -0.169 0.000 1.040 674 V CA 0.091 62.273 62.300 -0.198 0.000 1.149 674 V CB 0.546 32.368 31.823 -0.001 0.000 0.914 674 V HN 0.971 nan 8.190 nan 0.000 0.487 675 A N 3.493 126.246 122.820 -0.111 0.000 2.466 675 A HA 0.194 4.514 4.320 -0.001 0.000 0.238 675 A C 0.400 177.951 177.584 -0.055 0.000 1.074 675 A CA -0.204 51.787 52.037 -0.077 0.000 0.774 675 A CB -0.083 18.898 19.000 -0.032 0.000 1.015 675 A HN 0.969 nan 8.150 nan 0.000 0.498 676 D N -0.099 120.269 120.400 -0.053 0.000 2.488 676 D HA 0.194 4.834 4.640 -0.001 0.000 0.238 676 D C 0.870 177.146 176.300 -0.040 0.000 1.138 676 D CA 1.103 55.074 54.000 -0.048 0.000 0.873 676 D CB 0.086 40.862 40.800 -0.040 0.000 1.183 676 D HN 0.578 nan 8.370 nan 0.000 0.458 677 R N 0.312 120.780 120.500 -0.053 0.000 3.954 677 R HA -0.156 4.184 4.340 -0.001 0.000 0.422 677 R C -0.068 176.206 176.300 -0.044 0.000 1.091 677 R CA 1.145 57.214 56.100 -0.052 0.000 1.168 677 R CB -2.504 27.776 30.300 -0.033 0.000 1.752 677 R HN 0.462 nan 8.270 nan 0.000 0.547 678 T N 2.226 116.759 114.554 -0.035 0.000 2.867 678 T HA 0.021 4.371 4.350 -0.001 0.000 0.297 678 T C 0.375 175.052 174.700 -0.040 0.000 0.989 678 T CA -0.005 62.089 62.100 -0.010 0.000 1.159 678 T CB 0.595 69.470 68.868 0.013 0.000 0.928 678 T HN -0.000 nan 8.240 nan 0.000 0.538 679 E N 2.335 122.520 120.200 -0.024 0.000 2.257 679 E HA 0.229 4.578 4.350 -0.001 0.000 0.278 679 E C -0.258 176.283 176.600 -0.099 0.000 1.049 679 E CA -0.067 56.273 56.400 -0.101 0.000 0.876 679 E CB 0.444 30.105 29.700 -0.066 0.000 1.035 679 E HN 0.605 nan 8.360 nan 0.000 0.419 680 c N 2.825 121.278 118.600 -0.246 0.000 2.822 680 c HA 0.665 5.235 4.570 -0.001 0.000 0.341 680 c C -0.441 173.377 174.090 -0.454 0.000 1.301 680 c CA -0.723 55.516 56.329 -0.151 0.000 1.706 680 c CB 0.737 43.177 42.510 -0.117 0.000 2.178 680 c HN 0.622 nan 8.230 nan 0.000 0.481 681 F N 0.809 120.738 119.950 -0.035 0.000 2.569 681 F HA 0.615 5.141 4.527 -0.001 0.000 0.312 681 F C -0.139 175.503 175.800 -0.264 0.000 1.109 681 F CA -0.566 57.347 58.000 -0.146 0.000 0.919 681 F CB 1.114 39.983 39.000 -0.219 0.000 1.211 681 F HN 0.335 nan 8.300 nan 0.000 0.446 682 I N 2.907 123.443 120.570 -0.056 0.000 2.377 682 I HA 0.542 4.712 4.170 -0.001 0.000 0.293 682 I C -0.745 175.280 176.117 -0.152 0.000 0.987 682 I CA -0.155 61.096 61.300 -0.083 0.000 1.185 682 I CB 1.489 39.513 38.000 0.039 0.000 1.341 682 I HN 0.772 nan 8.210 nan 0.000 0.455 683 T N 2.771 117.186 114.554 -0.232 0.000 2.893 683 T HA 0.932 5.282 4.350 -0.001 0.000 0.291 683 T C -0.351 174.228 174.700 -0.202 0.000 1.028 683 T CA -0.626 61.273 62.100 -0.335 0.000 0.995 683 T CB 2.120 70.578 68.868 -0.683 0.000 1.051 683 T HN 0.960 nan 8.240 nan 0.000 0.470 684 G N 0.105 108.745 108.800 -0.266 0.000 2.320 684 G HA2 0.361 4.321 3.960 -0.001 0.000 0.296 684 G HA3 0.361 4.321 3.960 -0.001 0.000 0.296 684 G C -0.692 174.059 174.900 -0.248 0.000 1.306 684 G CA -0.719 44.285 45.100 -0.160 0.000 0.836 684 G HN 0.646 nan 8.290 nan 0.000 0.517 685 W N 0.091 121.425 121.300 0.056 0.000 2.699 685 W HA 0.385 5.045 4.660 -0.001 0.000 0.265 685 W C 1.505 178.066 176.519 0.070 0.000 1.210 685 W CA 1.403 58.743 57.345 -0.008 0.000 1.414 685 W CB 0.218 29.580 29.460 -0.164 0.000 1.043 685 W HN 1.515 nan 8.180 nan 0.000 0.599 686 G N 1.451 110.495 108.800 0.406 0.000 2.693 686 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.226 686 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.226 686 G C -0.581 174.484 174.900 0.275 0.000 1.354 686 G CA -0.114 45.170 45.100 0.306 0.000 0.873 686 G HN 0.193 nan 8.290 nan 0.000 0.562 687 E N -0.200 120.107 120.200 0.178 0.000 3.846 687 E HA 0.460 4.810 4.350 -0.001 0.000 0.216 687 E C 0.251 176.903 176.600 0.086 0.000 1.092 687 E CA 0.271 56.755 56.400 0.139 0.000 1.370 687 E CB 1.122 30.895 29.700 0.122 0.000 1.227 687 E HN 0.787 nan 8.360 nan 0.000 0.442 688 T N -0.315 114.290 114.554 0.084 0.000 2.756 688 T HA 0.518 4.868 4.350 -0.001 0.000 0.290 688 T C -0.411 174.319 174.700 0.049 0.000 0.985 688 T CA -0.717 61.416 62.100 0.056 0.000 0.955 688 T CB 0.717 69.615 68.868 0.049 0.000 0.930 688 T HN 0.005 nan 8.240 nan 0.000 0.451 689 Q N 2.716 122.541 119.800 0.042 0.000 2.387 689 Q HA 0.739 5.079 4.340 -0.001 0.000 0.273 689 Q C 1.133 177.153 176.000 0.033 0.000 1.089 689 Q CA -0.335 55.489 55.803 0.035 0.000 0.824 689 Q CB 1.527 30.286 28.738 0.034 0.000 1.367 689 Q HN 0.972 nan 8.270 nan 0.000 0.443 690 G N 0.313 109.131 108.800 0.030 0.000 2.212 690 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.266 690 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.266 690 G C 0.357 175.286 174.900 0.049 0.000 0.978 690 G CA 0.598 45.718 45.100 0.035 0.000 0.632 690 G HN 0.648 nan 8.290 nan 0.000 0.537 691 T N 0.118 114.704 114.554 0.054 0.000 2.865 691 T HA 0.535 4.885 4.350 -0.001 0.000 0.302 691 T C 0.229 174.999 174.700 0.116 0.000 1.078 691 T CA 0.107 62.261 62.100 0.090 0.000 0.942 691 T CB 0.808 69.731 68.868 0.091 0.000 1.387 691 T HN 0.902 nan 8.240 nan 0.000 0.557 692 F N 0.775 120.741 119.950 0.027 0.000 2.427 692 F HA 0.491 5.017 4.527 -0.001 0.000 0.352 692 F C 1.235 177.054 175.800 0.033 0.000 1.100 692 F CA -0.070 57.947 58.000 0.028 0.000 1.191 692 F CB -0.177 38.838 39.000 0.026 0.000 1.128 692 F HN 0.761 nan 8.300 nan 0.000 0.533 693 G N 3.493 111.899 108.800 -0.655 0.000 2.216 693 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.269 693 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.269 693 G C 0.469 175.165 174.900 -0.340 0.000 0.981 693 G CA 0.263 44.960 45.100 -0.672 0.000 0.658 693 G HN 1.567 nan 8.290 nan 0.000 0.539 694 A N -0.153 122.546 122.820 -0.201 0.000 2.513 694 A HA 0.597 4.917 4.320 -0.001 0.000 0.274 694 A C 1.734 179.297 177.584 -0.035 0.000 1.115 694 A CA 1.641 53.634 52.037 -0.074 0.000 0.792 694 A CB -0.513 18.479 19.000 -0.014 0.000 1.053 694 A HN 2.318 nan 8.150 nan 0.000 0.515 695 G N 1.612 110.416 108.800 0.007 0.000 2.273 695 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.162 695 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.162 695 G C -0.127 174.834 174.900 0.101 0.000 1.006 695 G CA -0.095 45.030 45.100 0.041 0.000 0.704 695 G HN 0.684 nan 8.290 nan 0.000 0.487 696 L N 0.766 121.996 121.223 0.012 0.000 2.334 696 L HA 0.746 5.086 4.340 -0.001 0.000 0.270 696 L C 0.525 177.206 176.870 -0.315 0.000 1.018 696 L CA -1.384 53.345 54.840 -0.185 0.000 0.811 696 L CB 1.569 43.429 42.059 -0.333 0.000 1.271 696 L HN 0.083 nan 8.230 nan 0.000 0.443 697 L N 2.361 123.155 121.223 -0.715 0.000 2.513 697 L HA 0.141 4.481 4.340 -0.001 0.000 0.272 697 L C -0.267 176.342 176.870 -0.434 0.000 1.187 697 L CA 0.784 55.039 54.840 -0.975 0.000 0.895 697 L CB -0.082 41.517 42.059 -0.767 0.000 1.147 697 L HN 0.474 nan 8.230 nan 0.000 0.483 698 K N 3.968 124.135 120.400 -0.389 0.000 2.306 698 K HA 0.638 4.958 4.320 -0.001 0.000 0.236 698 K C -1.062 175.464 176.600 -0.124 0.000 1.013 698 K CA -0.779 55.413 56.287 -0.158 0.000 0.857 698 K CB 1.779 34.221 32.500 -0.096 0.000 1.214 698 K HN 0.728 nan 8.250 nan 0.000 0.449 699 E N -0.255 119.936 120.200 -0.014 0.000 2.433 699 E HA 0.731 5.081 4.350 -0.001 0.000 0.278 699 E C -1.863 174.799 176.600 0.104 0.000 0.976 699 E CA -1.283 55.121 56.400 0.007 0.000 0.793 699 E CB 2.087 31.850 29.700 0.104 0.000 1.311 699 E HN 0.520 nan 8.360 nan 0.000 0.460 700 A N 2.096 125.000 122.820 0.141 0.000 2.456 700 A HA 0.283 4.603 4.320 -0.001 0.000 0.288 700 A C -1.098 176.544 177.584 0.097 0.000 1.042 700 A CA -0.640 51.482 52.037 0.143 0.000 0.738 700 A CB 1.750 20.807 19.000 0.095 0.000 1.266 700 A HN 0.611 nan 8.150 nan 0.000 0.407 701 Q N 2.382 122.199 119.800 0.028 0.000 2.293 701 Q HA 0.572 4.912 4.340 -0.001 0.000 0.263 701 Q C -1.421 174.421 176.000 -0.264 0.000 1.002 701 Q CA 0.060 55.605 55.803 -0.429 0.000 0.910 701 Q CB 0.338 28.806 28.738 -0.451 0.000 1.185 701 Q HN 0.684 nan 8.270 nan 0.000 0.401 702 L N 6.596 127.612 121.223 -0.345 0.000 2.381 702 L HA 0.584 4.924 4.340 -0.001 0.000 0.274 702 L C -2.418 174.268 176.870 -0.306 0.000 0.988 702 L CA -2.526 52.140 54.840 -0.290 0.000 0.824 702 L CB 1.913 43.840 42.059 -0.219 0.000 1.263 702 L HN 0.594 nan 8.230 nan 0.000 0.410 703 P HA 0.175 nan 4.420 nan 0.000 0.284 703 P C -0.403 176.776 177.300 -0.201 0.000 1.253 703 P CA -0.473 62.492 63.100 -0.224 0.000 0.800 703 P CB 1.474 33.055 31.700 -0.197 0.000 0.961 704 V N 1.963 121.791 119.914 -0.145 0.000 3.003 704 V HA 0.441 4.561 4.120 -0.001 0.000 0.305 704 V C -0.337 175.690 176.094 -0.111 0.000 1.078 704 V CA -0.196 62.032 62.300 -0.121 0.000 1.083 704 V CB 0.127 31.896 31.823 -0.089 0.000 1.039 704 V HN 0.304 nan 8.190 nan 0.000 0.481 705 I N 2.502 123.012 120.570 -0.100 0.000 2.439 705 I HA 0.379 4.548 4.170 -0.001 0.000 0.283 705 I C 0.274 176.350 176.117 -0.069 0.000 1.023 705 I CA -0.399 60.841 61.300 -0.099 0.000 1.100 705 I CB 1.530 39.444 38.000 -0.143 0.000 1.238 705 I HN 0.770 nan 8.210 nan 0.000 0.445 706 E N 4.648 124.814 120.200 -0.056 0.000 2.975 706 E HA -0.153 4.196 4.350 -0.001 0.000 0.269 706 E C 0.683 177.267 176.600 -0.027 0.000 0.905 706 E CA 0.474 56.849 56.400 -0.041 0.000 0.967 706 E CB 0.435 30.118 29.700 -0.029 0.000 0.925 706 E HN 0.612 nan 8.360 nan 0.000 0.507 707 N N 2.759 121.447 118.700 -0.020 0.000 2.149 707 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 707 N C 1.748 177.265 175.510 0.012 0.000 1.019 707 N CA 0.803 53.851 53.050 -0.003 0.000 0.857 707 N CB 0.036 38.521 38.487 -0.003 0.000 0.997 707 N HN 0.361 nan 8.380 nan 0.000 0.426 708 K N 1.239 121.644 120.400 0.008 0.000 2.063 708 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 708 K C 1.819 178.448 176.600 0.048 0.000 1.048 708 K CA 1.113 57.414 56.287 0.023 0.000 0.928 708 K CB -0.007 32.500 32.500 0.012 0.000 0.713 708 K HN 0.005 nan 8.250 nan 0.000 0.442 709 V N 0.495 120.432 119.914 0.038 0.000 2.591 709 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 709 V C 2.459 178.612 176.094 0.098 0.000 1.053 709 V CA 1.326 63.667 62.300 0.069 0.000 1.068 709 V CB -0.135 31.701 31.823 0.023 0.000 0.689 709 V HN 0.544 nan 8.190 nan 0.000 0.462 710 c N 0.739 119.359 118.600 0.033 0.000 2.440 710 c HA -0.108 4.462 4.570 -0.001 0.000 0.278 710 c C 2.292 176.470 174.090 0.146 0.000 1.295 710 c CA 1.366 57.708 56.329 0.022 0.000 1.738 710 c CB -1.598 40.904 42.510 -0.013 0.000 1.987 710 c HN 0.649 nan 8.230 nan 0.000 0.492 711 N N -0.232 118.538 118.700 0.116 0.000 2.515 711 N HA 0.052 4.791 4.740 -0.001 0.000 0.191 711 N C 0.270 175.862 175.510 0.136 0.000 1.182 711 N CA -0.167 52.948 53.050 0.108 0.000 0.879 711 N CB 0.025 38.550 38.487 0.064 0.000 0.984 711 N HN 0.547 nan 8.380 nan 0.000 0.453 712 R N 0.053 120.688 120.500 0.225 0.000 2.734 712 R HA -0.092 4.247 4.340 -0.001 0.000 0.266 712 R C 0.894 177.242 176.300 0.080 0.000 1.044 712 R CA -0.071 56.137 56.100 0.181 0.000 1.128 712 R CB 0.339 30.793 30.300 0.256 0.000 1.010 712 R HN 0.276 nan 8.270 nan 0.000 0.461 713 Y N 2.058 122.319 120.300 -0.065 0.000 2.139 713 Y HA -0.312 4.238 4.550 -0.001 0.000 0.282 713 Y C 1.313 177.097 175.900 -0.194 0.000 1.179 713 Y CA 2.126 60.166 58.100 -0.100 0.000 1.161 713 Y CB 0.142 38.548 38.460 -0.090 0.000 0.970 713 Y HN 0.643 nan 8.280 nan 0.000 0.511 714 E N -0.488 119.562 120.200 -0.251 0.000 2.478 714 E HA -0.021 4.329 4.350 -0.001 0.000 0.198 714 E C 0.352 176.562 176.600 -0.651 0.000 1.046 714 E CA 0.867 56.966 56.400 -0.501 0.000 0.870 714 E CB -0.086 29.208 29.700 -0.676 0.000 0.818 714 E HN 0.538 nan 8.360 nan 0.000 0.527 715 F N -1.459 118.463 119.950 -0.046 0.000 2.186 715 F HA 0.195 4.722 4.527 -0.001 0.000 0.195 715 F C 1.472 177.229 175.800 -0.072 0.000 1.284 715 F CA -0.902 57.074 58.000 -0.040 0.000 1.259 715 F CB -0.117 38.880 39.000 -0.005 0.000 1.795 715 F HN -0.220 nan 8.300 nan 0.000 0.270 716 L N 0.963 122.309 121.223 0.204 0.000 2.478 716 L HA -0.009 4.330 4.340 -0.001 0.000 0.223 716 L C 0.107 176.982 176.870 0.008 0.000 1.140 716 L CA 0.793 55.676 54.840 0.072 0.000 0.842 716 L CB -1.620 40.481 42.059 0.070 0.000 0.953 716 L HN 0.669 nan 8.230 nan 0.000 0.452 717 N N 1.274 119.971 118.700 -0.005 0.000 2.688 717 N HA -0.225 4.515 4.740 -0.001 0.000 0.258 717 N C 0.979 176.484 175.510 -0.009 0.000 1.016 717 N CA 1.036 54.052 53.050 -0.057 0.000 0.747 717 N CB -0.980 37.373 38.487 -0.225 0.000 0.895 717 N HN 0.564 nan 8.380 nan 0.000 0.543 718 G N -0.160 108.656 108.800 0.026 0.000 2.168 718 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.263 718 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.263 718 G C 1.004 175.913 174.900 0.014 0.000 0.977 718 G CA 0.738 45.852 45.100 0.024 0.000 0.659 718 G HN 0.653 nan 8.290 nan 0.000 0.533 719 R N -0.540 119.965 120.500 0.010 0.000 2.240 719 R HA 0.283 4.623 4.340 -0.001 0.000 0.203 719 R C 1.529 177.835 176.300 0.011 0.000 1.011 719 R CA 0.846 56.949 56.100 0.005 0.000 1.007 719 R CB 0.294 30.593 30.300 -0.002 0.000 0.911 719 R HN 0.653 nan 8.270 nan 0.000 0.468 720 V N 1.591 121.516 119.914 0.018 0.000 2.432 720 V HA 0.153 4.273 4.120 -0.001 0.000 0.271 720 V C -0.475 175.629 176.094 0.016 0.000 1.046 720 V CA -0.511 61.801 62.300 0.021 0.000 0.945 720 V CB 1.292 33.132 31.823 0.028 0.000 0.992 720 V HN 0.175 nan 8.190 nan 0.000 0.471 721 Q N 3.750 123.559 119.800 0.015 0.000 2.162 721 Q HA 0.381 4.720 4.340 -0.001 0.000 0.197 721 Q C 1.448 177.452 176.000 0.006 0.000 1.013 721 Q CA 0.027 55.833 55.803 0.006 0.000 1.040 721 Q CB 0.841 29.581 28.738 0.002 0.000 1.114 721 Q HN 0.911 nan 8.270 nan 0.000 0.547 722 S N -1.099 114.594 115.700 -0.010 0.000 2.474 722 S HA -0.126 4.344 4.470 -0.001 0.000 0.235 722 S C 1.479 176.071 174.600 -0.013 0.000 0.997 722 S CA 1.240 59.428 58.200 -0.020 0.000 0.949 722 S CB -0.708 62.467 63.200 -0.042 0.000 0.766 722 S HN 0.744 nan 8.310 nan 0.000 0.517 723 T N -0.854 113.701 114.554 0.003 0.000 3.194 723 T HA 0.332 4.681 4.350 -0.001 0.000 0.251 723 T C -0.001 174.791 174.700 0.154 0.000 1.132 723 T CA -0.045 62.089 62.100 0.056 0.000 1.028 723 T CB -0.258 68.657 68.868 0.079 0.000 0.976 723 T HN 0.434 nan 8.240 nan 0.000 0.535 724 E N 0.536 120.791 120.200 0.093 0.000 2.433 724 E HA 0.748 5.098 4.350 -0.001 0.000 0.273 724 E C -1.318 175.329 176.600 0.079 0.000 0.950 724 E CA -1.120 55.340 56.400 0.099 0.000 0.796 724 E CB 1.849 31.591 29.700 0.071 0.000 1.330 724 E HN 0.223 nan 8.360 nan 0.000 0.455 725 L N -2.191 119.092 121.223 0.099 0.000 2.465 725 L HA 0.796 5.136 4.340 -0.001 0.000 0.257 725 L C -1.364 175.569 176.870 0.106 0.000 0.988 725 L CA -0.973 53.909 54.840 0.071 0.000 0.827 725 L CB 0.961 43.047 42.059 0.046 0.000 1.397 725 L HN 0.638 nan 8.230 nan 0.000 0.410 726 c N 1.329 119.961 118.600 0.054 0.000 2.435 726 c HA 1.038 5.608 4.570 -0.001 0.000 0.333 726 c C 0.345 174.434 174.090 -0.002 0.000 1.202 726 c CA 0.006 56.371 56.329 0.060 0.000 1.830 726 c CB 0.699 43.211 42.510 0.003 0.000 2.326 726 c HN 1.248 nan 8.230 nan 0.000 0.507 727 A N 1.689 124.512 122.820 0.005 0.000 2.540 727 A HA 0.943 5.262 4.320 -0.001 0.000 0.297 727 A C -0.223 177.303 177.584 -0.096 0.000 1.056 727 A CA 0.451 52.424 52.037 -0.107 0.000 0.700 727 A CB 1.029 19.901 19.000 -0.213 0.000 1.280 727 A HN 2.307 nan 8.150 nan 0.000 0.398 728 G N 1.015 109.672 108.800 -0.239 0.000 2.247 728 G HA2 0.400 4.360 3.960 -0.001 0.000 0.229 728 G HA3 0.400 4.360 3.960 -0.001 0.000 0.229 728 G C -1.170 173.383 174.900 -0.579 0.000 1.345 728 G CA -0.294 44.606 45.100 -0.333 0.000 1.100 728 G HN 1.381 nan 8.290 nan 0.000 0.473 729 H N -0.400 118.640 119.070 -0.050 0.000 2.622 729 H HA 0.671 5.227 4.556 -0.000 0.000 0.363 729 H C 1.039 176.303 175.328 -0.106 0.000 1.151 729 H CA -0.755 55.252 56.048 -0.068 0.000 1.184 729 H CB 2.001 31.743 29.762 -0.034 0.000 1.643 729 H HN 0.346 nan 8.280 nan 0.000 0.531 730 L N 0.744 121.945 121.223 -0.036 0.000 2.375 730 L HA 0.413 4.752 4.340 -0.001 0.000 0.215 730 L C 0.611 177.523 176.870 0.070 0.000 1.108 730 L CA 0.431 55.172 54.840 -0.165 0.000 0.830 730 L CB 0.252 42.124 42.059 -0.312 0.000 0.959 730 L HN 0.603 nan 8.230 nan 0.000 0.457 731 A N -1.296 121.581 122.820 0.096 0.000 2.574 731 A HA 0.596 4.915 4.320 -0.001 0.000 0.297 731 A C 0.456 178.066 177.584 0.044 0.000 1.062 731 A CA 0.114 52.206 52.037 0.093 0.000 0.686 731 A CB 1.153 20.210 19.000 0.095 0.000 1.285 731 A HN 0.185 nan 8.150 nan 0.000 0.403 732 G N 0.169 108.982 108.800 0.021 0.000 2.225 732 G HA2 0.226 4.185 3.960 -0.001 0.000 0.264 732 G HA3 0.226 4.185 3.960 -0.001 0.000 0.264 732 G C 0.729 175.585 174.900 -0.074 0.000 1.060 732 G CA 0.764 45.846 45.100 -0.029 0.000 0.833 732 G HN 2.024 nan 8.290 nan 0.000 0.498 733 G N -1.683 107.107 108.800 -0.017 0.000 2.552 733 G HA2 0.755 4.715 3.960 -0.001 0.000 0.324 733 G HA3 0.755 4.715 3.960 -0.001 0.000 0.324 733 G C 0.028 174.933 174.900 0.008 0.000 1.217 733 G CA 0.406 45.502 45.100 -0.007 0.000 0.989 733 G HN 0.644 nan 8.290 nan 0.000 0.490 734 T N -1.121 113.445 114.554 0.019 0.000 2.847 734 T HA 0.338 4.688 4.350 -0.001 0.000 0.279 734 T C -0.747 173.963 174.700 0.017 0.000 0.984 734 T CA -0.321 61.788 62.100 0.015 0.000 0.988 734 T CB 1.203 70.082 68.868 0.017 0.000 1.040 734 T HN 0.350 nan 8.240 nan 0.000 0.528 735 D N 1.687 122.089 120.400 0.003 0.000 2.505 735 D HA 0.414 5.053 4.640 -0.001 0.000 0.242 735 D C -0.938 175.341 176.300 -0.035 0.000 1.136 735 D CA -0.084 53.910 54.000 -0.010 0.000 0.954 735 D CB -0.134 40.659 40.800 -0.010 0.000 1.002 735 D HN 0.498 nan 8.370 nan 0.000 0.512 736 S N 1.397 117.069 115.700 -0.047 0.000 2.547 736 S HA 0.340 4.810 4.470 -0.001 0.000 0.270 736 S C -1.066 173.441 174.600 -0.155 0.000 1.150 736 S CA -0.765 57.374 58.200 -0.100 0.000 0.850 736 S CB 0.758 63.917 63.200 -0.068 0.000 1.118 736 S HN 0.256 nan 8.310 nan 0.000 0.461 737 c N 4.006 122.401 118.600 -0.342 0.000 2.192 737 c HA 0.481 5.051 4.570 -0.001 0.000 0.337 737 c C 0.732 174.570 174.090 -0.420 0.000 1.103 737 c CA -0.589 55.352 56.329 -0.648 0.000 1.581 737 c CB -1.546 40.103 42.510 -1.434 0.000 2.070 737 c HN 0.879 nan 8.230 nan 0.000 0.485 738 Q N 1.784 121.596 119.800 0.021 0.000 2.396 738 Q HA 0.532 4.872 4.340 -0.001 0.000 0.221 738 Q C 1.210 177.474 176.000 0.439 0.000 1.025 738 Q CA 0.480 56.400 55.803 0.195 0.000 0.946 738 Q CB 0.362 29.206 28.738 0.178 0.000 1.224 738 Q HN 0.934 nan 8.270 nan 0.000 0.539 739 G N 0.995 109.979 108.800 0.306 0.000 2.582 739 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.288 739 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.288 739 G C -0.929 174.250 174.900 0.466 0.000 1.247 739 G CA 0.165 45.443 45.100 0.297 0.000 0.972 739 G HN 0.723 nan 8.290 nan 0.000 0.557 740 D N 0.443 121.028 120.400 0.308 0.000 2.527 740 D HA 0.600 5.240 4.640 -0.001 0.000 0.233 740 D C 0.541 176.652 176.300 -0.314 0.000 1.063 740 D CA 0.345 54.444 54.000 0.166 0.000 0.880 740 D CB 1.685 42.608 40.800 0.205 0.000 1.457 740 D HN 0.942 nan 8.370 nan 0.000 0.475 741 A N -0.008 122.332 122.820 -0.800 0.000 2.498 741 A HA 0.469 4.789 4.320 -0.001 0.000 0.239 741 A C 1.363 178.713 177.584 -0.390 0.000 1.068 741 A CA 0.931 52.447 52.037 -0.868 0.000 0.766 741 A CB -0.123 18.401 19.000 -0.792 0.000 1.003 741 A HN 0.917 nan 8.150 nan 0.000 0.497 742 G N 1.327 109.953 108.800 -0.289 0.000 2.234 742 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.260 742 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.260 742 G C 1.007 175.864 174.900 -0.072 0.000 0.987 742 G CA 0.655 45.662 45.100 -0.155 0.000 0.625 742 G HN 1.998 nan 8.290 nan 0.000 0.532 743 G N 0.852 109.616 108.800 -0.059 0.000 2.636 743 G HA2 0.541 4.501 3.960 -0.001 0.000 0.246 743 G HA3 0.541 4.501 3.960 -0.001 0.000 0.246 743 G C -1.653 173.278 174.900 0.052 0.000 1.216 743 G CA -0.037 45.081 45.100 0.029 0.000 0.854 743 G HN 0.383 nan 8.290 nan 0.000 0.572 744 P HA 0.281 nan 4.420 nan 0.000 0.279 744 P C -0.879 176.417 177.300 -0.006 0.000 1.252 744 P CA -0.550 62.575 63.100 0.043 0.000 0.811 744 P CB 1.811 33.567 31.700 0.093 0.000 1.035 745 L N 3.391 124.587 121.223 -0.044 0.000 2.427 745 L HA 0.347 4.687 4.340 -0.001 0.000 0.264 745 L C -0.821 176.004 176.870 -0.075 0.000 0.989 745 L CA -0.870 53.885 54.840 -0.143 0.000 0.865 745 L CB 1.347 43.191 42.059 -0.357 0.000 1.209 745 L HN 0.172 nan 8.230 nan 0.000 0.430 746 V N 1.658 121.567 119.914 -0.009 0.000 2.667 746 V HA 0.766 4.886 4.120 -0.001 0.000 0.308 746 V C -0.226 176.038 176.094 0.283 0.000 1.048 746 V CA -0.632 61.731 62.300 0.105 0.000 0.928 746 V CB 1.634 33.539 31.823 0.136 0.000 1.004 746 V HN 0.796 nan 8.190 nan 0.000 0.444 747 c N 4.230 123.005 118.600 0.291 0.000 2.396 747 c HA 0.582 5.152 4.570 -0.001 0.000 0.321 747 c C -0.230 174.039 174.090 0.298 0.000 1.233 747 c CA -0.705 55.815 56.329 0.318 0.000 1.440 747 c CB 0.684 43.283 42.510 0.149 0.000 2.110 747 c HN 0.905 nan 8.230 nan 0.000 0.473 748 F N 2.844 122.857 119.950 0.106 0.000 2.578 748 F HA 0.154 4.681 4.527 -0.000 0.000 0.376 748 F C 1.220 176.959 175.800 -0.102 0.000 1.085 748 F CA 0.970 58.814 58.000 -0.259 0.000 1.260 748 F CB 0.534 39.323 39.000 -0.351 0.000 1.095 748 F HN 0.699 nan 8.300 nan 0.000 0.573 749 E N 3.319 123.156 120.200 -0.605 0.000 2.587 749 E HA 0.047 4.396 4.350 -0.001 0.000 0.260 749 E C 1.127 177.453 176.600 -0.457 0.000 0.928 749 E CA 0.395 56.569 56.400 -0.376 0.000 1.084 749 E CB 0.172 29.687 29.700 -0.309 0.000 2.100 749 E HN 0.529 nan 8.360 nan 0.000 0.551 750 K N 0.289 120.372 120.400 -0.528 0.000 2.286 750 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 750 K C 0.316 176.674 176.600 -0.404 0.000 1.078 750 K CA 1.610 57.696 56.287 -0.336 0.000 0.957 750 K CB 0.380 32.766 32.500 -0.190 0.000 1.018 750 K HN 0.164 nan 8.250 nan 0.000 0.484 751 D N -1.082 118.997 120.400 -0.536 0.000 2.523 751 D HA 0.120 4.760 4.640 -0.001 0.000 0.269 751 D C -0.623 175.499 176.300 -0.296 0.000 1.374 751 D CA -0.342 53.497 54.000 -0.268 0.000 0.820 751 D CB 0.044 40.805 40.800 -0.065 0.000 1.211 751 D HN 0.227 nan 8.370 nan 0.000 0.502 752 K N -1.344 118.659 120.400 -0.662 0.000 2.548 752 K HA 0.551 4.871 4.320 -0.001 0.000 0.282 752 K C -1.546 174.788 176.600 -0.443 0.000 1.006 752 K CA -0.996 55.115 56.287 -0.294 0.000 0.892 752 K CB 1.095 33.542 32.500 -0.090 0.000 1.499 752 K HN -0.183 nan 8.250 nan 0.000 0.433 753 Y N 0.566 120.879 120.300 0.022 0.000 2.352 753 Y HA 0.506 5.056 4.550 -0.001 0.000 0.326 753 Y C 0.045 175.839 175.900 -0.178 0.000 1.166 753 Y CA -0.639 57.487 58.100 0.042 0.000 1.182 753 Y CB 1.302 39.915 38.460 0.255 0.000 1.216 753 Y HN 0.294 nan 8.280 nan 0.000 0.474 754 I N 3.813 124.388 120.570 0.008 0.000 2.465 754 I HA 0.189 4.359 4.170 -0.001 0.000 0.291 754 I C -1.020 175.048 176.117 -0.083 0.000 1.014 754 I CA -1.126 60.115 61.300 -0.099 0.000 1.093 754 I CB 1.838 39.777 38.000 -0.103 0.000 1.267 754 I HN 0.343 nan 8.210 nan 0.000 0.431 755 L N 6.877 128.006 121.223 -0.157 0.000 2.515 755 L HA 0.122 4.462 4.340 -0.001 0.000 0.281 755 L C 0.984 177.834 176.870 -0.034 0.000 1.131 755 L CA 0.725 55.493 54.840 -0.120 0.000 0.905 755 L CB 0.028 41.997 42.059 -0.150 0.000 1.246 755 L HN 0.584 nan 8.230 nan 0.000 0.463 756 Q N 3.882 123.679 119.800 -0.005 0.000 2.391 756 Q HA 0.375 4.715 4.340 -0.001 0.000 0.211 756 Q C 0.569 176.590 176.000 0.035 0.000 0.908 756 Q CA 0.652 56.476 55.803 0.035 0.000 0.920 756 Q CB 1.009 29.776 28.738 0.047 0.000 1.056 756 Q HN 0.785 nan 8.270 nan 0.000 0.523 757 G N -0.176 108.625 108.800 0.003 0.000 2.696 757 G HA2 0.508 4.468 3.960 -0.001 0.000 0.295 757 G HA3 0.508 4.468 3.960 -0.001 0.000 0.295 757 G C -1.434 173.517 174.900 0.086 0.000 1.398 757 G CA -0.388 44.740 45.100 0.046 0.000 0.920 757 G HN -0.075 nan 8.290 nan 0.000 0.492 758 V N 0.518 120.514 119.914 0.137 0.000 2.513 758 V HA 0.510 4.630 4.120 -0.001 0.000 0.299 758 V C 0.406 176.595 176.094 0.159 0.000 1.035 758 V CA -0.662 61.696 62.300 0.095 0.000 0.889 758 V CB 1.848 33.663 31.823 -0.013 0.000 0.988 758 V HN 0.777 nan 8.190 nan 0.000 0.440 759 T N 3.284 117.891 114.554 0.089 0.000 2.779 759 T HA 0.270 4.620 4.350 -0.001 0.000 0.296 759 T C 0.207 174.708 174.700 -0.333 0.000 0.938 759 T CA 0.211 62.249 62.100 -0.103 0.000 1.119 759 T CB 0.698 69.524 68.868 -0.070 0.000 0.891 759 T HN 0.708 nan 8.240 nan 0.000 0.526 760 S N 3.343 118.813 115.700 -0.383 0.000 2.496 760 S HA 0.205 4.674 4.470 -0.001 0.000 0.221 760 S C 0.638 175.125 174.600 -0.188 0.000 1.260 760 S CA -0.835 57.174 58.200 -0.318 0.000 1.181 760 S CB 0.045 63.116 63.200 -0.216 0.000 1.136 760 S HN 0.722 nan 8.310 nan 0.000 0.467 761 W N 2.861 124.088 121.300 -0.123 0.000 2.387 761 W HA 0.006 4.665 4.660 -0.000 0.000 0.272 761 W C 2.020 178.483 176.519 -0.093 0.000 1.224 761 W CA 1.035 58.317 57.345 -0.106 0.000 1.210 761 W CB -1.226 28.212 29.460 -0.037 0.000 1.125 761 W HN 0.810 nan 8.180 nan 0.000 0.572 762 G N 0.103 108.958 108.800 0.090 0.000 2.559 762 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.216 762 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.216 762 G C 1.567 176.455 174.900 -0.019 0.000 1.126 762 G CA 0.284 45.389 45.100 0.009 0.000 0.778 762 G HN 0.229 nan 8.290 nan 0.000 0.543 763 L N -0.483 120.721 121.223 -0.032 0.000 2.307 763 L HA 0.352 4.691 4.340 -0.001 0.000 0.211 763 L C 1.220 178.078 176.870 -0.020 0.000 1.099 763 L CA 0.678 55.495 54.840 -0.039 0.000 0.816 763 L CB 0.137 42.156 42.059 -0.068 0.000 0.952 763 L HN 0.309 nan 8.230 nan 0.000 0.455 764 G N -1.010 107.785 108.800 -0.008 0.000 2.196 764 G HA2 0.037 3.997 3.960 -0.001 0.000 0.215 764 G HA3 0.037 3.997 3.960 -0.001 0.000 0.215 764 G C -1.130 173.769 174.900 -0.001 0.000 1.640 764 G CA -1.058 44.042 45.100 0.001 0.000 0.946 764 G HN -0.094 nan 8.290 nan 0.000 0.710 765 c N 1.257 119.859 118.600 0.004 0.000 2.362 765 c HA 0.854 5.423 4.570 -0.001 0.000 0.363 765 c C 1.551 175.641 174.090 -0.000 0.000 1.220 765 c CA 0.330 56.650 56.329 -0.016 0.000 2.379 765 c CB 1.120 43.569 42.510 -0.100 0.000 2.351 765 c HN 1.600 nan 8.230 nan 0.000 0.582 766 A N 2.264 125.092 122.820 0.014 0.000 2.545 766 A HA 0.360 4.680 4.320 -0.001 0.000 0.253 766 A C 0.322 177.920 177.584 0.023 0.000 1.074 766 A CA 0.731 52.793 52.037 0.043 0.000 0.760 766 A CB 0.021 19.059 19.000 0.065 0.000 1.005 766 A HN 0.900 nan 8.150 nan 0.000 0.506 767 R N 2.414 122.938 120.500 0.039 0.000 2.919 767 R HA 0.408 4.747 4.340 -0.001 0.000 0.260 767 R C -1.886 174.445 176.300 0.052 0.000 1.067 767 R CA -1.997 54.124 56.100 0.035 0.000 1.003 767 R CB 1.207 31.530 30.300 0.038 0.000 1.192 767 R HN 0.357 nan 8.270 nan 0.000 0.488 768 P HA -0.186 nan 4.420 nan 0.000 0.217 768 P C -0.289 177.058 177.300 0.080 0.000 1.158 768 P CA 1.719 64.849 63.100 0.051 0.000 0.887 768 P CB 0.149 31.873 31.700 0.041 0.000 0.792 769 N N -2.694 116.072 118.700 0.109 0.000 2.365 769 N HA 0.127 4.867 4.740 -0.001 0.000 0.257 769 N C -0.504 175.160 175.510 0.257 0.000 1.287 769 N CA -0.251 52.910 53.050 0.184 0.000 0.882 769 N CB 0.389 38.995 38.487 0.198 0.000 1.250 769 N HN 0.029 nan 8.380 nan 0.000 0.507 770 K N 0.873 121.364 120.400 0.151 0.000 2.427 770 K HA 0.494 4.814 4.320 -0.001 0.000 0.252 770 K C -3.118 173.511 176.600 0.049 0.000 0.931 770 K CA -1.501 54.865 56.287 0.132 0.000 0.793 770 K CB 2.965 35.533 32.500 0.113 0.000 1.211 770 K HN -0.034 nan 8.250 nan 0.000 0.426 771 P HA 0.160 nan 4.420 nan 0.000 0.282 771 P C 0.030 177.356 177.300 0.043 0.000 1.259 771 P CA -0.323 62.774 63.100 -0.006 0.000 0.826 771 P CB 0.834 32.484 31.700 -0.083 0.000 1.064 772 G N 0.104 108.962 108.800 0.096 0.000 2.527 772 G HA2 0.432 4.391 3.960 -0.001 0.000 0.248 772 G HA3 0.432 4.391 3.960 -0.001 0.000 0.248 772 G C -0.752 174.218 174.900 0.116 0.000 1.231 772 G CA -0.332 44.826 45.100 0.096 0.000 0.838 772 G HN 0.349 nan 8.290 nan 0.000 0.570 773 V N 1.549 121.436 119.914 -0.044 0.000 2.495 773 V HA 0.470 4.589 4.120 -0.001 0.000 0.298 773 V C -0.981 175.003 176.094 -0.182 0.000 1.031 773 V CA -0.659 61.646 62.300 0.007 0.000 0.871 773 V CB 0.971 32.792 31.823 -0.003 0.000 0.988 773 V HN 0.629 nan 8.190 nan 0.000 0.432 774 Y N 1.978 122.287 120.300 0.015 0.000 2.598 774 Y HA 0.622 5.172 4.550 -0.001 0.000 0.340 774 Y C 0.191 176.096 175.900 0.009 0.000 1.038 774 Y CA -1.205 56.898 58.100 0.005 0.000 1.100 774 Y CB 1.695 40.158 38.460 0.004 0.000 1.281 774 Y HN 0.345 nan 8.280 nan 0.000 0.488 775 V N 2.468 122.464 119.914 0.136 0.000 2.555 775 V HA 0.188 4.308 4.120 -0.001 0.000 0.286 775 V C 0.294 176.491 176.094 0.171 0.000 1.044 775 V CA -0.658 61.699 62.300 0.095 0.000 1.026 775 V CB 0.751 32.531 31.823 -0.072 0.000 0.981 775 V HN 0.605 nan 8.190 nan 0.000 0.480 776 R N 3.997 124.643 120.500 0.244 0.000 2.272 776 R HA 0.233 4.572 4.340 -0.001 0.000 0.334 776 R C 0.822 177.317 176.300 0.324 0.000 1.117 776 R CA -0.293 55.939 56.100 0.220 0.000 0.966 776 R CB 0.631 31.024 30.300 0.154 0.000 1.049 776 R HN 0.679 nan 8.270 nan 0.000 0.477 777 V N 3.014 123.068 119.914 0.235 0.000 2.278 777 V HA -0.375 3.744 4.120 -0.001 0.000 0.251 777 V C 2.389 178.657 176.094 0.291 0.000 1.062 777 V CA 2.446 64.900 62.300 0.258 0.000 1.038 777 V CB -0.717 31.184 31.823 0.130 0.000 0.646 777 V HN 0.947 nan 8.190 nan 0.000 0.447 778 S N 0.257 116.069 115.700 0.188 0.000 2.423 778 S HA -0.292 4.178 4.470 -0.001 0.000 0.238 778 S C 1.911 176.550 174.600 0.066 0.000 1.028 778 S CA 1.482 59.763 58.200 0.135 0.000 1.000 778 S CB -0.510 62.781 63.200 0.153 0.000 0.797 778 S HN 0.502 nan 8.310 nan 0.000 0.487 779 R N -0.162 120.340 120.500 0.004 0.000 2.307 779 R HA 0.245 4.585 4.340 -0.001 0.000 0.199 779 R C 0.262 176.212 176.300 -0.582 0.000 1.000 779 R CA 0.433 56.337 56.100 -0.327 0.000 1.023 779 R CB -0.613 29.357 30.300 -0.549 0.000 0.908 779 R HN 0.663 nan 8.270 nan 0.000 0.473 780 F N -2.137 117.860 119.950 0.079 0.000 2.798 780 F HA 0.140 4.667 4.527 -0.000 0.000 0.328 780 F C 1.795 177.707 175.800 0.187 0.000 1.098 780 F CA -0.274 57.823 58.000 0.162 0.000 1.172 780 F CB -0.039 39.078 39.000 0.195 0.000 1.072 780 F HN -0.331 nan 8.300 nan 0.000 0.555 781 V N -0.023 120.022 119.914 0.217 0.000 2.392 781 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 781 V C 2.247 178.372 176.094 0.052 0.000 1.059 781 V CA 2.675 65.038 62.300 0.104 0.000 1.051 781 V CB -0.839 31.012 31.823 0.047 0.000 0.658 781 V HN 0.383 nan 8.190 nan 0.000 0.455 782 T N -1.345 113.250 114.554 0.068 0.000 2.746 782 T HA -0.244 4.105 4.350 -0.001 0.000 0.267 782 T C 1.415 176.149 174.700 0.057 0.000 1.039 782 T CA 1.929 64.050 62.100 0.034 0.000 1.142 782 T CB -0.344 68.542 68.868 0.030 0.000 0.866 782 T HN 0.774 nan 8.240 nan 0.000 0.444 783 W N 1.947 123.227 121.300 -0.034 0.000 2.381 783 W HA -0.039 4.621 4.660 -0.001 0.000 0.301 783 W C 1.594 178.055 176.519 -0.097 0.000 1.205 783 W CA 0.428 57.753 57.345 -0.034 0.000 1.285 783 W CB -0.415 29.074 29.460 0.048 0.000 1.133 783 W HN 0.024 nan 8.180 nan 0.000 0.521 784 I N 1.346 121.785 120.570 -0.220 0.000 2.069 784 I HA -0.324 3.846 4.170 -0.001 0.000 0.237 784 I C 2.184 177.929 176.117 -0.620 0.000 1.053 784 I CA 2.176 63.147 61.300 -0.549 0.000 1.311 784 I CB -1.705 36.170 38.000 -0.208 0.000 1.030 784 I HN 0.170 nan 8.210 nan 0.000 0.398 785 E N 0.530 120.505 120.200 -0.376 0.000 2.153 785 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 785 E C 2.279 178.653 176.600 -0.377 0.000 0.988 785 E CA 1.082 57.268 56.400 -0.358 0.000 0.811 785 E CB -0.353 29.221 29.700 -0.209 0.000 0.746 785 E HN 0.623 nan 8.360 nan 0.000 0.466 786 G N 1.000 109.597 108.800 -0.337 0.000 2.421 786 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.216 786 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.216 786 G C 1.745 176.396 174.900 -0.415 0.000 1.171 786 G CA 0.672 45.600 45.100 -0.287 0.000 0.775 786 G HN 0.133 nan 8.290 nan 0.000 0.543 787 V N 1.159 120.675 119.914 -0.663 0.000 2.392 787 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 787 V C 2.940 178.469 176.094 -0.942 0.000 1.059 787 V CA 2.072 63.847 62.300 -0.875 0.000 1.051 787 V CB -0.364 30.674 31.823 -1.308 0.000 0.658 787 V HN 0.392 nan 8.190 nan 0.000 0.455 788 M N -0.016 118.953 119.600 -1.052 0.000 2.132 788 M HA -0.165 4.315 4.480 -0.001 0.000 0.263 788 M C 2.339 178.404 176.300 -0.393 0.000 1.065 788 M CA 2.012 56.661 55.300 -1.083 0.000 1.122 788 M CB -0.497 31.485 32.600 -1.030 0.000 1.365 788 M HN 0.421 nan 8.290 nan 0.000 0.411 789 R N -0.594 119.721 120.500 -0.309 0.000 2.246 789 R HA 0.044 4.384 4.340 -0.001 0.000 0.199 789 R C 0.847 177.090 176.300 -0.096 0.000 0.984 789 R CA 0.876 56.888 56.100 -0.146 0.000 1.015 789 R CB -0.198 30.023 30.300 -0.133 0.000 0.930 789 R HN 0.270 nan 8.270 nan 0.000 0.475 790 N N 0.273 118.890 118.700 -0.138 0.000 2.280 790 N HA 0.118 4.858 4.740 -0.001 0.000 0.192 790 N C -0.690 174.810 175.510 -0.018 0.000 1.109 790 N CA 0.089 53.095 53.050 -0.073 0.000 0.855 790 N CB 0.325 38.757 38.487 -0.092 0.000 0.974 790 N HN 0.292 nan 8.380 nan 0.000 0.482 791 N N 0.000 118.702 118.700 0.004 0.000 1.763 791 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 791 N CA 0.000 53.142 53.050 0.153 0.000 0.885 791 N CB 0.000 38.597 38.487 0.183 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667