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 2w4r_1_D DATA FIRST_RESID 544 DATA SEQUENCE RQQFPVEHVQ LLCINCMVAV GHGSDLRKVE GTHHVNVNPN FSNYYNVSRD DATA SEQUENCE XXXXXXXFKD WKPGGVISCR NCGEVWGLQM IYKSVKLPVL KVRSMLLETP DATA SEQUENCE QGRIQAKKWS RVPFSVPDFD FLQHCAENLS DL 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 544 R HA 0.000 nan 4.340 nan 0.000 0.208 544 R C 0.000 176.261 176.300 -0.065 0.000 0.893 544 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 544 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 545 Q N 2.233 121.969 119.800 -0.106 0.000 2.286 545 Q HA 0.092 4.433 4.340 0.000 0.000 0.265 545 Q C -0.645 175.171 176.000 -0.307 0.000 1.080 545 Q CA 0.215 55.872 55.803 -0.243 0.000 0.906 545 Q CB 0.627 29.147 28.738 -0.363 0.000 1.227 545 Q HN 0.140 nan 8.270 nan 0.000 0.409 546 Q N 4.346 124.018 119.800 -0.214 0.000 2.296 546 Q HA 0.239 4.579 4.340 0.000 0.000 0.257 546 Q C -1.378 174.547 176.000 -0.124 0.000 0.942 546 Q CA -0.376 55.379 55.803 -0.079 0.000 0.939 546 Q CB 0.553 29.291 28.738 0.001 0.000 1.198 546 Q HN 0.511 nan 8.270 nan 0.000 0.429 547 F N 4.686 124.727 119.950 0.152 0.000 2.377 547 F HA 0.409 4.936 4.527 0.000 0.000 0.328 547 F C -1.694 174.175 175.800 0.114 0.000 1.094 547 F CA -2.336 55.748 58.000 0.140 0.000 1.093 547 F CB 0.496 39.583 39.000 0.145 0.000 1.214 547 F HN 0.532 nan 8.300 nan 0.000 0.518 548 P HA -0.038 nan 4.420 nan 0.000 0.265 548 P C 0.899 178.194 177.300 -0.008 0.000 1.193 548 P CA 0.087 63.226 63.100 0.065 0.000 0.765 548 P CB 0.530 32.167 31.700 -0.105 0.000 0.823 549 V N 2.569 122.454 119.914 -0.048 0.000 2.469 549 V HA -0.285 3.835 4.120 0.000 0.000 0.251 549 V C 1.719 177.661 176.094 -0.253 0.000 1.064 549 V CA 2.121 64.311 62.300 -0.183 0.000 1.066 549 V CB -1.637 30.133 31.823 -0.089 0.000 0.667 549 V HN 0.646 nan 8.190 nan 0.000 0.461 550 E N 0.533 120.579 120.200 -0.258 0.000 2.265 550 E HA -0.252 4.098 4.350 0.000 0.000 0.196 550 E C 1.505 177.954 176.600 -0.250 0.000 0.996 550 E CA 1.835 58.057 56.400 -0.296 0.000 0.832 550 E CB -0.706 28.782 29.700 -0.352 0.000 0.756 550 E HN 0.863 nan 8.360 nan 0.000 0.491 551 H N 0.094 119.094 119.070 -0.118 0.000 2.507 551 H HA 0.294 4.850 4.556 0.000 0.000 0.294 551 H C -0.945 174.243 175.328 -0.233 0.000 1.064 551 H CA -0.701 55.268 56.048 -0.132 0.000 1.138 551 H CB 0.868 30.591 29.762 -0.065 0.000 1.515 551 H HN -0.048 nan 8.280 nan 0.000 0.547 552 V N 2.495 122.292 119.914 -0.195 0.000 2.376 552 V HA 0.171 4.291 4.120 0.000 0.000 0.287 552 V C -0.482 175.487 176.094 -0.210 0.000 1.015 552 V CA -0.976 61.143 62.300 -0.301 0.000 0.834 552 V CB 1.447 32.906 31.823 -0.607 0.000 1.001 552 V HN 0.256 nan 8.190 nan 0.000 0.428 553 Q N 3.990 123.712 119.800 -0.129 0.000 2.215 553 Q HA 0.693 5.034 4.340 0.000 0.000 0.256 553 Q C -1.081 174.847 176.000 -0.121 0.000 0.972 553 Q CA -0.979 54.779 55.803 -0.075 0.000 0.889 553 Q CB 2.375 31.095 28.738 -0.030 0.000 1.281 553 Q HN 0.399 nan 8.270 nan 0.000 0.456 554 L N 1.507 122.633 121.223 -0.161 0.000 2.317 554 L HA 0.579 4.919 4.340 0.000 0.000 0.281 554 L C -0.312 176.453 176.870 -0.175 0.000 1.024 554 L CA -0.293 54.443 54.840 -0.173 0.000 0.810 554 L CB 0.922 42.843 42.059 -0.230 0.000 1.240 554 L HN 0.459 nan 8.230 nan 0.000 0.427 555 L N 1.441 122.577 121.223 -0.145 0.000 2.422 555 L HA 0.500 4.840 4.340 0.000 0.000 0.264 555 L C -0.414 176.402 176.870 -0.090 0.000 0.984 555 L CA -0.670 54.117 54.840 -0.089 0.000 0.819 555 L CB 2.197 44.232 42.059 -0.040 0.000 1.330 555 L HN 0.590 nan 8.230 nan 0.000 0.410 556 C N 4.176 123.491 119.300 0.025 0.000 2.648 556 C HA 0.117 4.578 4.460 0.000 0.000 0.419 556 C C 2.306 177.366 174.990 0.117 0.000 1.352 556 C CA -0.692 58.424 59.018 0.165 0.000 1.816 556 C CB -0.341 27.698 27.740 0.498 0.000 2.598 556 C HN 0.781 nan 8.230 nan 0.000 0.598 557 I N 4.084 124.715 120.570 0.101 0.000 2.381 557 I HA -0.181 3.989 4.170 0.000 0.000 0.255 557 I C 1.645 177.806 176.117 0.075 0.000 1.140 557 I CA 1.824 63.162 61.300 0.063 0.000 1.404 557 I CB -1.669 36.363 38.000 0.055 0.000 1.075 557 I HN 0.790 nan 8.210 nan 0.000 0.433 558 N N 1.112 119.880 118.700 0.113 0.000 2.358 558 N HA -0.038 4.702 4.740 0.000 0.000 0.209 558 N C 1.996 177.556 175.510 0.083 0.000 1.033 558 N CA 1.422 54.526 53.050 0.090 0.000 1.021 558 N CB -0.062 38.482 38.487 0.094 0.000 1.244 558 N HN 0.582 nan 8.380 nan 0.000 0.523 559 C N 1.293 120.655 119.300 0.104 0.000 2.449 559 C HA 0.195 4.655 4.460 0.000 0.000 0.283 559 C C 1.242 176.282 174.990 0.084 0.000 1.453 559 C CA -0.270 58.802 59.018 0.089 0.000 1.779 559 C CB -1.080 26.721 27.740 0.102 0.000 1.779 559 C HN 0.525 nan 8.230 nan 0.000 0.546 560 M N -1.186 118.466 119.600 0.087 0.000 2.856 560 M HA -0.155 4.325 4.480 0.000 0.000 0.189 560 M C 0.164 176.504 176.300 0.067 0.000 0.612 560 M CA 0.765 56.101 55.300 0.061 0.000 0.673 560 M CB -2.767 29.856 32.600 0.039 0.000 2.440 560 M HN 0.501 nan 8.290 nan 0.000 0.437 561 V N 1.771 121.749 119.914 0.108 0.000 2.715 561 V HA 0.508 4.628 4.120 0.000 0.000 0.299 561 V C 1.148 177.297 176.094 0.091 0.000 1.054 561 V CA 0.543 62.917 62.300 0.124 0.000 1.077 561 V CB 1.618 33.553 31.823 0.188 0.000 0.972 561 V HN 0.503 nan 8.190 nan 0.000 0.484 562 A N 6.221 129.081 122.820 0.065 0.000 2.785 562 A HA 0.358 4.678 4.320 0.000 0.000 0.294 562 A C 0.980 178.466 177.584 -0.163 0.000 1.597 562 A CA 0.362 52.380 52.037 -0.031 0.000 1.283 562 A CB -0.196 18.799 19.000 -0.008 0.000 1.088 562 A HN 1.596 nan 8.150 nan 0.000 0.568 563 V N 1.282 121.058 119.914 -0.231 0.000 2.535 563 V HA 0.476 4.596 4.120 0.000 0.000 0.246 563 V C 0.970 176.652 176.094 -0.686 0.000 1.045 563 V CA 1.114 63.144 62.300 -0.449 0.000 1.058 563 V CB -0.979 30.808 31.823 -0.062 0.000 0.689 563 V HN 0.939 nan 8.190 nan 0.000 0.461 564 G N -1.245 107.253 108.800 -0.503 0.000 2.663 564 G HA2 0.623 4.584 3.960 0.000 0.000 0.299 564 G HA3 0.623 4.584 3.960 0.000 0.000 0.299 564 G C -1.962 172.559 174.900 -0.633 0.000 1.372 564 G CA -0.734 44.019 45.100 -0.579 0.000 0.781 564 G HN 0.340 nan 8.290 nan 0.000 0.491 565 H N -0.791 118.141 119.070 -0.230 0.000 2.538 565 H HA 0.453 5.009 4.556 0.000 0.000 0.353 565 H C 1.175 176.369 175.328 -0.225 0.000 1.109 565 H CA -0.017 55.912 56.048 -0.199 0.000 1.192 565 H CB 1.905 31.576 29.762 -0.151 0.000 1.555 565 H HN 0.731 nan 8.280 nan 0.000 0.518 566 G N 1.131 109.844 108.800 -0.146 0.000 2.443 566 G HA2 -0.253 3.708 3.960 0.000 0.000 0.219 566 G HA3 -0.253 3.708 3.960 0.000 0.000 0.219 566 G C 1.450 176.242 174.900 -0.180 0.000 1.131 566 G CA 0.940 45.870 45.100 -0.283 0.000 0.775 566 G HN 0.579 nan 8.290 nan 0.000 0.547 567 S N 0.465 116.083 115.700 -0.137 0.000 2.507 567 S HA -0.051 4.420 4.470 0.000 0.000 0.235 567 S C 1.276 175.851 174.600 -0.043 0.000 0.988 567 S CA 1.211 59.360 58.200 -0.085 0.000 0.944 567 S CB 0.008 63.145 63.200 -0.105 0.000 0.762 567 S HN 0.253 nan 8.310 nan 0.000 0.526 568 D N 1.084 121.456 120.400 -0.047 0.000 2.328 568 D HA 0.299 4.939 4.640 0.000 0.000 0.221 568 D C 0.123 176.369 176.300 -0.090 0.000 1.072 568 D CA 0.060 54.026 54.000 -0.057 0.000 0.850 568 D CB 0.086 40.836 40.800 -0.084 0.000 0.922 568 D HN 0.438 nan 8.370 nan 0.000 0.516 569 L N 1.038 122.221 121.223 -0.066 0.000 2.357 569 L HA 0.410 4.750 4.340 0.000 0.000 0.273 569 L C 0.554 177.367 176.870 -0.095 0.000 1.080 569 L CA -0.431 54.354 54.840 -0.091 0.000 0.803 569 L CB 0.980 43.034 42.059 -0.009 0.000 1.174 569 L HN -0.315 nan 8.230 nan 0.000 0.443 570 R N 1.851 122.242 120.500 -0.183 0.000 2.740 570 R HA 0.436 4.777 4.340 0.000 0.000 0.273 570 R C -1.131 174.946 176.300 -0.371 0.000 0.998 570 R CA -1.005 54.990 56.100 -0.174 0.000 0.900 570 R CB 2.121 32.422 30.300 0.000 0.000 1.223 570 R HN 0.476 nan 8.270 nan 0.000 0.466 571 K N 1.320 121.505 120.400 -0.357 0.000 2.227 571 K HA 0.440 4.761 4.320 0.000 0.000 0.280 571 K C -0.525 175.942 176.600 -0.223 0.000 1.041 571 K CA -0.416 55.595 56.287 -0.461 0.000 0.905 571 K CB 1.398 33.683 32.500 -0.359 0.000 1.068 571 K HN 0.194 nan 8.250 nan 0.000 0.470 572 V N 2.818 122.572 119.914 -0.267 0.000 2.680 572 V HA 0.136 4.256 4.120 0.000 0.000 0.309 572 V C -0.090 175.965 176.094 -0.066 0.000 1.052 572 V CA -0.819 61.354 62.300 -0.212 0.000 0.908 572 V CB 1.516 32.984 31.823 -0.592 0.000 1.001 572 V HN 0.894 nan 8.190 nan 0.000 0.431 573 E N 2.970 123.187 120.200 0.029 0.000 2.183 573 E HA -0.313 4.037 4.350 0.000 0.000 0.196 573 E C 1.354 177.993 176.600 0.065 0.000 1.364 573 E CA 0.579 57.046 56.400 0.112 0.000 0.700 573 E CB -1.156 28.685 29.700 0.235 0.000 1.106 573 E HN 1.406 nan 8.360 nan 0.000 0.347 574 G N -0.158 108.646 108.800 0.006 0.000 4.300 574 G HA2 -0.515 3.445 3.960 0.000 0.000 0.222 574 G HA3 -0.515 3.445 3.960 0.000 0.000 0.222 574 G C 1.024 175.891 174.900 -0.056 0.000 1.344 574 G CA 1.620 46.708 45.100 -0.021 0.000 1.014 574 G HN 0.833 nan 8.290 nan 0.000 0.641 575 T N -2.222 112.271 114.554 -0.101 0.000 3.010 575 T HA 0.411 4.761 4.350 0.000 0.000 0.257 575 T C 0.634 175.283 174.700 -0.085 0.000 1.020 575 T CA 0.694 62.740 62.100 -0.090 0.000 0.938 575 T CB 0.175 68.945 68.868 -0.163 0.000 1.049 575 T HN 0.659 nan 8.240 nan 0.000 0.522 576 H N 1.880 120.939 119.070 -0.018 0.000 2.652 576 H HA 0.339 4.895 4.556 0.000 0.000 0.298 576 H C -0.179 174.976 175.328 -0.289 0.000 1.076 576 H CA -0.404 55.596 56.048 -0.080 0.000 1.360 576 H CB 0.304 29.976 29.762 -0.150 0.000 1.421 576 H HN 0.360 nan 8.280 nan 0.000 0.464 577 H N 3.474 122.293 119.070 -0.418 0.000 2.641 577 H HA 0.240 4.797 4.556 0.000 0.000 0.295 577 H C -0.200 174.842 175.328 -0.476 0.000 1.070 577 H CA -0.803 54.839 56.048 -0.676 0.000 1.257 577 H CB 0.913 29.729 29.762 -1.576 0.000 1.393 577 H HN 0.389 nan 8.280 nan 0.000 0.464 578 V N 1.522 121.224 119.914 -0.354 0.000 2.732 578 V HA 0.321 4.441 4.120 0.000 0.000 0.310 578 V C 0.319 176.264 176.094 -0.249 0.000 1.053 578 V CA -1.143 60.979 62.300 -0.297 0.000 0.957 578 V CB 2.147 33.708 31.823 -0.437 0.000 1.018 578 V HN 0.624 nan 8.190 nan 0.000 0.452 579 N N 2.464 121.044 118.700 -0.201 0.000 2.414 579 N HA 0.228 4.969 4.740 0.000 0.000 0.256 579 N C 0.456 175.914 175.510 -0.087 0.000 1.029 579 N CA 0.074 52.974 53.050 -0.249 0.000 0.948 579 N CB 1.833 39.941 38.487 -0.632 0.000 1.102 579 N HN 0.928 nan 8.380 nan 0.000 0.496 580 V N 1.127 121.016 119.914 -0.042 0.000 3.649 580 V HA 0.235 4.355 4.120 0.000 0.000 0.275 580 V C 0.678 176.879 176.094 0.179 0.000 1.281 580 V CA -0.448 61.906 62.300 0.089 0.000 1.143 580 V CB -0.810 31.085 31.823 0.119 0.000 0.892 580 V HN 0.469 nan 8.190 nan 0.000 0.441 581 N N 2.204 120.974 118.700 0.117 0.000 2.442 581 N HA 0.273 5.013 4.740 0.000 0.000 0.265 581 N C -1.570 174.088 175.510 0.248 0.000 1.138 581 N CA -1.892 51.252 53.050 0.156 0.000 0.956 581 N CB 1.714 40.267 38.487 0.110 0.000 1.067 581 N HN 0.105 nan 8.380 nan 0.000 0.474 582 P HA -0.060 nan 4.420 nan 0.000 0.216 582 P C 0.491 177.911 177.300 0.199 0.000 1.153 582 P CA 1.108 64.323 63.100 0.192 0.000 0.848 582 P CB 0.249 32.020 31.700 0.118 0.000 0.787 583 N N -1.194 117.624 118.700 0.196 0.000 2.585 583 N HA -0.135 4.605 4.740 0.000 0.000 0.188 583 N C 1.322 177.027 175.510 0.325 0.000 1.102 583 N CA 0.488 53.661 53.050 0.205 0.000 0.920 583 N CB -0.838 37.778 38.487 0.214 0.000 0.963 583 N HN 0.150 nan 8.380 nan 0.000 0.447 584 F N 2.531 122.590 119.950 0.181 0.000 2.269 584 F HA -0.154 4.373 4.527 0.000 0.000 0.301 584 F C 2.422 178.254 175.800 0.053 0.000 1.082 584 F CA 0.814 58.973 58.000 0.264 0.000 1.360 584 F CB -0.466 38.745 39.000 0.351 0.000 1.041 584 F HN 0.055 nan 8.300 nan 0.000 0.512 585 S N 0.181 115.698 115.700 -0.304 0.000 2.382 585 S HA -0.236 4.235 4.470 0.000 0.000 0.228 585 S C 1.813 175.965 174.600 -0.747 0.000 1.027 585 S CA 1.288 58.789 58.200 -1.165 0.000 0.991 585 S CB -0.921 62.016 63.200 -0.437 0.000 0.823 585 S HN 0.422 nan 8.310 nan 0.000 0.469 586 N N 1.055 119.572 118.700 -0.306 0.000 2.405 586 N HA -0.112 4.628 4.740 0.000 0.000 0.189 586 N C 0.652 175.905 175.510 -0.428 0.000 1.021 586 N CA 1.371 54.240 53.050 -0.302 0.000 0.891 586 N CB -0.533 37.808 38.487 -0.242 0.000 0.955 586 N HN 0.699 nan 8.380 nan 0.000 0.443 587 Y N -1.620 118.513 120.300 -0.279 0.000 2.445 587 Y HA 0.168 4.718 4.550 0.000 0.000 0.247 587 Y C 0.034 175.875 175.900 -0.098 0.000 1.129 587 Y CA -0.645 57.401 58.100 -0.090 0.000 1.251 587 Y CB 0.289 38.804 38.460 0.093 0.000 1.176 587 Y HN 0.021 nan 8.280 nan 0.000 0.522 588 Y N -2.291 117.944 120.300 -0.108 0.000 2.638 588 Y HA 0.615 5.165 4.550 0.000 0.000 0.339 588 Y C -1.295 174.477 175.900 -0.213 0.000 1.084 588 Y CA -2.006 55.918 58.100 -0.293 0.000 1.068 588 Y CB 0.945 39.175 38.460 -0.382 0.000 1.294 588 Y HN -0.226 nan 8.280 nan 0.000 0.480 589 N N 0.563 119.297 118.700 0.057 0.000 2.372 589 N HA 0.575 5.316 4.740 0.000 0.000 0.291 589 N C -1.710 173.856 175.510 0.094 0.000 1.024 589 N CA -1.030 52.047 53.050 0.045 0.000 0.873 589 N CB 2.592 41.048 38.487 -0.052 0.000 1.206 589 N HN 0.461 nan 8.380 nan 0.000 0.486 590 V N 1.162 121.148 119.914 0.121 0.000 2.432 590 V HA 0.439 4.560 4.120 0.000 0.000 0.275 590 V C 0.193 176.303 176.094 0.027 0.000 1.043 590 V CA -0.676 61.668 62.300 0.073 0.000 0.925 590 V CB 0.880 32.769 31.823 0.110 0.000 0.985 590 V HN 0.771 nan 8.190 nan 0.000 0.466 591 S N 4.807 120.510 115.700 0.005 0.000 2.596 591 S HA 0.478 4.949 4.470 0.000 0.000 0.318 591 S C -0.116 174.489 174.600 0.009 0.000 1.097 591 S CA -0.940 57.261 58.200 0.001 0.000 1.080 591 S CB 0.876 64.067 63.200 -0.015 0.000 0.991 591 S HN 0.686 nan 8.310 nan 0.000 0.471 592 R N 2.853 123.362 120.500 0.015 0.000 2.808 592 R HA 0.161 4.501 4.340 0.000 0.000 0.248 592 R C -0.283 176.026 176.300 0.015 0.000 1.539 592 R CA 0.194 56.306 56.100 0.020 0.000 1.071 592 R CB -0.451 29.861 30.300 0.021 0.000 1.172 592 R HN 0.668 nan 8.270 nan 0.000 0.579 602 K N -0.629 119.993 120.400 0.371 0.000 2.755 602 K HA 0.231 4.551 4.320 0.000 0.000 0.214 602 K C 0.029 176.750 176.600 0.203 0.000 1.572 602 K CA 0.315 56.745 56.287 0.237 0.000 1.020 602 K CB 0.246 32.867 32.500 0.203 0.000 1.905 602 K HN 0.466 nan 8.250 nan 0.000 0.467 603 D N -0.392 120.140 120.400 0.220 0.000 2.349 603 D HA 0.102 4.742 4.640 0.000 0.000 0.214 603 D C -0.535 175.722 176.300 -0.071 0.000 1.063 603 D CA 0.271 54.299 54.000 0.046 0.000 0.847 603 D CB 0.272 41.033 40.800 -0.065 0.000 0.933 603 D HN 0.101 nan 8.370 nan 0.000 0.513 604 W N 0.682 121.979 121.300 -0.004 0.000 2.894 604 W HA 0.471 5.132 4.660 0.001 0.000 0.345 604 W C 0.174 176.765 176.519 0.121 0.000 1.152 604 W CA -0.805 56.519 57.345 -0.036 0.000 1.089 604 W CB 1.222 30.464 29.460 -0.363 0.000 1.454 604 W HN -0.567 nan 8.180 nan 0.000 0.589 605 K N 1.280 121.901 120.400 0.368 0.000 2.482 605 K HA 0.376 4.696 4.320 0.000 0.000 0.251 605 K C -2.692 174.129 176.600 0.367 0.000 0.936 605 K CA -1.890 54.606 56.287 0.349 0.000 0.791 605 K CB 1.886 34.507 32.500 0.202 0.000 1.213 605 K HN -0.100 nan 8.250 nan 0.000 0.428 606 P HA -0.044 nan 4.420 nan 0.000 0.266 606 P C -0.139 177.280 177.300 0.199 0.000 1.186 606 P CA 0.279 63.579 63.100 0.333 0.000 0.767 606 P CB 0.670 32.466 31.700 0.160 0.000 0.820 607 G N 0.721 109.620 108.800 0.164 0.000 3.085 607 G HA2 0.567 4.527 3.960 0.000 0.000 0.264 607 G HA3 0.567 4.527 3.960 0.000 0.000 0.264 607 G C -0.338 174.611 174.900 0.081 0.000 1.206 607 G CA -0.422 44.744 45.100 0.111 0.000 0.809 607 G HN 0.599 nan 8.290 nan 0.000 0.592 608 G N -0.755 108.083 108.800 0.064 0.000 2.353 608 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 608 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 608 G C 0.093 175.009 174.900 0.028 0.000 1.295 608 G CA -0.029 45.097 45.100 0.043 0.000 0.884 608 G HN 0.605 nan 8.290 nan 0.000 0.537 609 V N 3.510 123.433 119.914 0.015 0.000 2.572 609 V HA 0.073 4.193 4.120 0.000 0.000 0.291 609 V C 0.491 176.560 176.094 -0.041 0.000 1.039 609 V CA -0.002 62.297 62.300 -0.000 0.000 1.055 609 V CB 0.827 32.648 31.823 -0.003 0.000 0.969 609 V HN 0.490 nan 8.190 nan 0.000 0.482 610 I N 5.315 125.844 120.570 -0.068 0.000 2.488 610 I HA 0.583 4.753 4.170 0.000 0.000 0.299 610 I C 0.246 176.222 176.117 -0.235 0.000 0.984 610 I CA 0.776 61.974 61.300 -0.171 0.000 1.250 610 I CB 1.916 39.748 38.000 -0.281 0.000 1.389 610 I HN 0.817 nan 8.210 nan 0.000 0.488 611 S N 3.549 118.995 115.700 -0.423 0.000 2.565 611 S HA 0.339 4.809 4.470 0.000 0.000 0.269 611 S C -0.775 173.240 174.600 -0.976 0.000 1.153 611 S CA -0.973 56.806 58.200 -0.702 0.000 0.835 611 S CB 0.811 63.794 63.200 -0.361 0.000 1.122 611 S HN 0.778 nan 8.310 nan 0.000 0.462 612 C N 3.173 121.734 119.300 -1.231 0.000 2.648 612 C HA 0.446 4.907 4.460 0.000 0.000 0.419 612 C C 1.983 176.782 174.990 -0.318 0.000 1.352 612 C CA -0.114 58.431 59.018 -0.788 0.000 1.816 612 C CB -0.521 27.070 27.740 -0.249 0.000 2.598 612 C HN 1.062 nan 8.230 nan 0.000 0.598 613 R N 3.443 123.832 120.500 -0.184 0.000 2.334 613 R HA 0.070 4.410 4.340 0.000 0.000 0.220 613 R C 0.935 177.201 176.300 -0.058 0.000 0.917 613 R CA 0.939 56.970 56.100 -0.114 0.000 1.073 613 R CB -0.380 29.854 30.300 -0.111 0.000 1.056 613 R HN 0.799 nan 8.270 nan 0.000 0.506 614 N N 0.304 118.994 118.700 -0.017 0.000 2.428 614 N HA -0.086 4.654 4.740 0.000 0.000 0.181 614 N C 1.735 177.251 175.510 0.009 0.000 1.028 614 N CA 1.236 54.295 53.050 0.015 0.000 0.877 614 N CB 0.240 38.768 38.487 0.069 0.000 1.064 614 N HN 0.382 nan 8.380 nan 0.000 0.434 615 C N -2.444 116.864 119.300 0.014 0.000 2.378 615 C HA 0.693 5.153 4.460 0.000 0.000 0.389 615 C C 1.579 176.554 174.990 -0.025 0.000 1.394 615 C CA 0.701 59.725 59.018 0.010 0.000 2.275 615 C CB 0.208 27.974 27.740 0.044 0.000 2.567 615 C HN 0.504 nan 8.230 nan 0.000 0.556 616 G N 1.037 109.797 108.800 -0.066 0.000 2.159 616 G HA2 -0.068 3.892 3.960 0.000 0.000 0.170 616 G HA3 -0.068 3.892 3.960 0.000 0.000 0.170 616 G C -0.362 174.467 174.900 -0.118 0.000 1.007 616 G CA 0.343 45.375 45.100 -0.113 0.000 0.672 616 G HN 0.841 nan 8.290 nan 0.000 0.507 617 E N 0.499 120.652 120.200 -0.079 0.000 2.413 617 E HA 0.403 4.753 4.350 0.000 0.000 0.263 617 E C 0.445 176.951 176.600 -0.158 0.000 1.015 617 E CA -0.086 56.300 56.400 -0.024 0.000 0.916 617 E CB 1.171 30.955 29.700 0.140 0.000 0.947 617 E HN 0.446 nan 8.360 nan 0.000 0.440 618 V N 7.278 127.170 119.914 -0.037 0.000 2.385 618 V HA 0.088 4.208 4.120 0.000 0.000 0.269 618 V C -0.032 176.164 176.094 0.170 0.000 1.043 618 V CA -0.262 62.014 62.300 -0.040 0.000 0.906 618 V CB 0.333 32.154 31.823 -0.004 0.000 0.995 618 V HN 0.801 nan 8.190 nan 0.000 0.467 619 W N 4.661 125.987 121.300 0.043 0.000 2.525 619 W HA 0.447 5.107 4.660 0.000 0.000 0.288 619 W C 1.180 177.747 176.519 0.080 0.000 1.200 619 W CA 0.680 58.070 57.345 0.075 0.000 1.349 619 W CB -0.557 28.964 29.460 0.101 0.000 1.102 619 W HN 0.765 nan 8.180 nan 0.000 0.558 620 G N -0.889 108.073 108.800 0.271 0.000 2.593 620 G HA2 0.353 4.314 3.960 0.000 0.000 0.103 620 G HA3 0.353 4.314 3.960 0.000 0.000 0.103 620 G C -2.044 172.923 174.900 0.112 0.000 1.103 620 G CA -0.385 44.828 45.100 0.188 0.000 1.109 620 G HN -0.051 nan 8.290 nan 0.000 0.516 621 L N -0.208 121.086 121.223 0.118 0.000 2.540 621 L HA 0.686 5.026 4.340 0.000 0.000 0.256 621 L C -0.957 175.972 176.870 0.099 0.000 1.001 621 L CA -0.512 54.394 54.840 0.111 0.000 0.843 621 L CB 2.178 44.336 42.059 0.165 0.000 1.436 621 L HN 0.665 nan 8.230 nan 0.000 0.410 622 Q N 3.246 123.101 119.800 0.091 0.000 2.256 622 Q HA 0.611 4.952 4.340 0.000 0.000 0.254 622 Q C -0.930 175.126 176.000 0.093 0.000 0.916 622 Q CA -0.472 55.367 55.803 0.061 0.000 0.932 622 Q CB 1.661 30.439 28.738 0.067 0.000 1.207 622 Q HN 0.683 nan 8.270 nan 0.000 0.426 623 M N 1.616 121.158 119.600 -0.096 0.000 2.205 623 M HA 0.606 5.086 4.480 0.000 0.000 0.344 623 M C -1.131 175.239 176.300 0.117 0.000 1.085 623 M CA -0.383 54.772 55.300 -0.241 0.000 1.001 623 M CB 1.004 32.909 32.600 -1.158 0.000 1.626 623 M HN 0.369 nan 8.290 nan 0.000 0.442 624 I N 3.386 124.153 120.570 0.329 0.000 2.509 624 I HA 0.433 4.603 4.170 0.000 0.000 0.293 624 I C -1.675 174.647 176.117 0.341 0.000 1.020 624 I CA -0.860 60.663 61.300 0.372 0.000 1.088 624 I CB 2.192 40.308 38.000 0.194 0.000 1.267 624 I HN 0.798 nan 8.210 nan 0.000 0.430 625 Y N 7.334 127.650 120.300 0.026 0.000 2.363 625 Y HA 0.357 4.907 4.550 0.000 0.000 0.325 625 Y C 0.402 176.251 175.900 -0.085 0.000 0.984 625 Y CA -0.466 57.444 58.100 -0.317 0.000 1.248 625 Y CB 0.510 38.351 38.460 -1.032 0.000 1.116 625 Y HN 0.674 nan 8.280 nan 0.000 0.470 626 K N 1.148 121.228 120.400 -0.533 0.000 1.692 626 K HA -0.372 3.948 4.320 0.000 0.000 0.132 626 K C 1.166 177.676 176.600 -0.149 0.000 1.028 626 K CA 1.820 57.862 56.287 -0.408 0.000 0.304 626 K CB -1.650 30.467 32.500 -0.639 0.000 0.686 626 K HN 0.534 nan 8.250 nan 0.000 0.815 627 S N 0.903 116.547 115.700 -0.093 0.000 2.527 627 S HA 0.057 4.527 4.470 0.000 0.000 0.222 627 S C 0.392 175.044 174.600 0.085 0.000 0.985 627 S CA 0.422 58.627 58.200 0.008 0.000 0.921 627 S CB 0.192 63.402 63.200 0.016 0.000 0.772 627 S HN 0.348 nan 8.310 nan 0.000 0.529 628 V N 2.507 122.510 119.914 0.148 0.000 2.383 628 V HA 0.568 4.688 4.120 0.000 0.000 0.275 628 V C -1.052 175.230 176.094 0.314 0.000 1.036 628 V CA -0.607 61.846 62.300 0.256 0.000 0.889 628 V CB 0.818 32.840 31.823 0.332 0.000 0.985 628 V HN 0.294 nan 8.190 nan 0.000 0.459 629 K N 7.132 127.676 120.400 0.241 0.000 2.221 629 K HA 0.739 5.059 4.320 0.000 0.000 0.258 629 K C -1.313 175.360 176.600 0.121 0.000 0.944 629 K CA -0.584 55.817 56.287 0.191 0.000 0.823 629 K CB 2.309 34.900 32.500 0.151 0.000 1.113 629 K HN 0.666 nan 8.250 nan 0.000 0.431 630 L N 3.476 124.692 121.223 -0.011 0.000 2.410 630 L HA 0.418 4.758 4.340 0.000 0.000 0.270 630 L C -2.537 174.257 176.870 -0.125 0.000 0.983 630 L CA -2.404 52.346 54.840 -0.149 0.000 0.822 630 L CB 2.345 44.104 42.059 -0.500 0.000 1.285 630 L HN 0.384 nan 8.230 nan 0.000 0.409 631 P HA 0.134 nan 4.420 nan 0.000 0.277 631 P C -0.493 176.803 177.300 -0.008 0.000 1.354 631 P CA -0.256 62.843 63.100 -0.000 0.000 0.891 631 P CB 0.708 32.479 31.700 0.118 0.000 1.058 632 V N 5.455 125.356 119.914 -0.021 0.000 2.530 632 V HA 0.163 4.283 4.120 0.000 0.000 0.282 632 V C 0.704 176.893 176.094 0.157 0.000 1.048 632 V CA -0.213 62.098 62.300 0.018 0.000 0.997 632 V CB 0.495 32.356 31.823 0.062 0.000 0.987 632 V HN 0.356 nan 8.190 nan 0.000 0.477 633 L N 4.948 126.288 121.223 0.195 0.000 2.317 633 L HA 0.510 4.851 4.340 0.000 0.000 0.281 633 L C 0.356 177.529 176.870 0.505 0.000 1.024 633 L CA -0.852 54.194 54.840 0.343 0.000 0.810 633 L CB 1.466 43.736 42.059 0.351 0.000 1.240 633 L HN 0.490 nan 8.230 nan 0.000 0.427 634 K N 1.811 122.428 120.400 0.362 0.000 2.379 634 K HA 0.035 4.355 4.320 0.000 0.000 0.284 634 K C 0.839 177.476 176.600 0.063 0.000 1.044 634 K CA 0.049 56.479 56.287 0.239 0.000 0.974 634 K CB 1.975 34.566 32.500 0.152 0.000 0.962 634 K HN 0.443 nan 8.250 nan 0.000 0.474 635 V N 4.604 124.324 119.914 -0.324 0.000 2.287 635 V HA -0.233 3.887 4.120 0.000 0.000 0.248 635 V C 2.186 177.967 176.094 -0.522 0.000 1.053 635 V CA 1.848 63.503 62.300 -1.074 0.000 1.027 635 V CB -0.208 30.703 31.823 -1.521 0.000 0.646 635 V HN 0.728 nan 8.190 nan 0.000 0.447 636 R N -0.044 120.279 120.500 -0.295 0.000 2.280 636 R HA -0.055 4.285 4.340 0.000 0.000 0.207 636 R C 2.231 178.477 176.300 -0.090 0.000 1.043 636 R CA 1.273 57.267 56.100 -0.175 0.000 1.006 636 R CB -0.197 30.035 30.300 -0.113 0.000 0.885 636 R HN 0.782 nan 8.270 nan 0.000 0.467 637 S N -1.049 114.621 115.700 -0.050 0.000 2.558 637 S HA 0.142 4.612 4.470 0.000 0.000 0.217 637 S C 0.839 175.412 174.600 -0.046 0.000 0.975 637 S CA -0.045 58.180 58.200 0.041 0.000 0.912 637 S CB 0.302 63.612 63.200 0.183 0.000 0.776 637 S HN -0.016 nan 8.310 nan 0.000 0.526 638 M N 2.002 121.528 119.600 -0.124 0.000 2.268 638 M HA 0.480 4.960 4.480 0.000 0.000 0.344 638 M C -1.190 175.039 176.300 -0.119 0.000 1.106 638 M CA -0.770 54.438 55.300 -0.153 0.000 1.010 638 M CB 1.522 34.048 32.600 -0.124 0.000 1.649 638 M HN 0.202 nan 8.290 nan 0.000 0.443 639 L N 5.270 126.438 121.223 -0.092 0.000 2.259 639 L HA 0.423 4.763 4.340 0.000 0.000 0.288 639 L C -0.945 175.889 176.870 -0.060 0.000 1.051 639 L CA -0.052 54.749 54.840 -0.064 0.000 0.824 639 L CB 0.293 42.328 42.059 -0.040 0.000 1.206 639 L HN 0.590 nan 8.230 nan 0.000 0.429 640 L N 5.121 126.319 121.223 -0.042 0.000 2.369 640 L HA 0.266 4.607 4.340 0.000 0.000 0.279 640 L C 0.526 177.361 176.870 -0.058 0.000 1.108 640 L CA 0.179 55.005 54.840 -0.022 0.000 0.852 640 L CB 0.412 42.503 42.059 0.054 0.000 1.169 640 L HN 0.628 nan 8.230 nan 0.000 0.452 641 E N 3.605 123.751 120.200 -0.089 0.000 2.103 641 E HA 0.168 4.518 4.350 0.000 0.000 0.254 641 E C -0.119 176.377 176.600 -0.173 0.000 0.940 641 E CA -0.463 55.873 56.400 -0.106 0.000 0.771 641 E CB 0.841 30.493 29.700 -0.080 0.000 1.153 641 E HN 0.659 nan 8.360 nan 0.000 0.428 642 T N 0.758 115.159 114.554 -0.254 0.000 2.824 642 T HA 0.322 4.672 4.350 0.000 0.000 0.277 642 T C -1.365 173.132 174.700 -0.338 0.000 0.975 642 T CA -1.321 60.492 62.100 -0.479 0.000 0.966 642 T CB 1.212 69.540 68.868 -0.900 0.000 1.054 642 T HN 0.202 nan 8.240 nan 0.000 0.533 643 P HA -0.063 nan 4.420 nan 0.000 0.219 643 P C 1.450 178.695 177.300 -0.092 0.000 1.150 643 P CA 0.947 63.938 63.100 -0.181 0.000 0.814 643 P CB 0.135 31.740 31.700 -0.158 0.000 0.787 644 Q N 0.227 119.988 119.800 -0.065 0.000 2.096 644 Q HA 0.099 4.439 4.340 0.000 0.000 0.204 644 Q C 1.235 177.227 176.000 -0.014 0.000 0.982 644 Q CA 1.927 57.753 55.803 0.038 0.000 0.850 644 Q CB -0.595 28.244 28.738 0.168 0.000 0.901 644 Q HN 0.373 nan 8.270 nan 0.000 0.422 645 G N -1.737 107.023 108.800 -0.068 0.000 2.339 645 G HA2 0.102 4.062 3.960 0.000 0.000 0.275 645 G HA3 0.102 4.062 3.960 0.000 0.000 0.275 645 G C -1.580 173.279 174.900 -0.068 0.000 1.323 645 G CA -0.872 44.196 45.100 -0.054 0.000 0.927 645 G HN 0.066 nan 8.290 nan 0.000 0.486 646 R N 0.328 120.802 120.500 -0.043 0.000 2.368 646 R HA 0.734 5.075 4.340 0.000 0.000 0.302 646 R C 0.351 176.637 176.300 -0.024 0.000 1.002 646 R CA -0.570 55.506 56.100 -0.041 0.000 0.929 646 R CB 1.609 31.889 30.300 -0.033 0.000 1.073 646 R HN 0.786 nan 8.270 nan 0.000 0.464 647 I N -1.062 119.494 120.570 -0.022 0.000 3.191 647 I HA 0.455 4.625 4.170 0.000 0.000 0.313 647 I C -1.423 174.676 176.117 -0.030 0.000 1.193 647 I CA -1.240 60.052 61.300 -0.014 0.000 0.968 647 I CB 2.194 40.200 38.000 0.009 0.000 1.262 647 I HN 0.787 nan 8.210 nan 0.000 0.456 648 Q N 2.758 122.532 119.800 -0.044 0.000 2.451 648 Q HA 0.922 5.262 4.340 0.000 0.000 0.281 648 Q C -1.724 174.216 176.000 -0.100 0.000 1.099 648 Q CA -0.796 54.958 55.803 -0.081 0.000 0.806 648 Q CB 2.550 31.238 28.738 -0.083 0.000 1.419 648 Q HN 1.021 nan 8.270 nan 0.000 0.427 649 A N 0.998 123.717 122.820 -0.168 0.000 2.344 649 A HA 0.642 4.962 4.320 0.000 0.000 0.307 649 A C -0.231 177.222 177.584 -0.219 0.000 1.151 649 A CA -0.611 51.315 52.037 -0.184 0.000 0.842 649 A CB 1.622 20.488 19.000 -0.223 0.000 1.350 649 A HN 0.780 nan 8.150 nan 0.000 0.459 650 K N -0.506 119.782 120.400 -0.186 0.000 2.367 650 K HA 0.256 4.576 4.320 0.000 0.000 0.195 650 K C -0.148 176.327 176.600 -0.207 0.000 1.060 650 K CA 1.113 57.297 56.287 -0.171 0.000 1.022 650 K CB 0.153 32.589 32.500 -0.107 0.000 0.894 650 K HN 0.560 nan 8.250 nan 0.000 0.540 651 K N -1.506 118.758 120.400 -0.227 0.000 2.469 651 K HA 0.168 4.488 4.320 0.000 0.000 0.254 651 K C -0.463 175.975 176.600 -0.270 0.000 0.939 651 K CA -0.706 55.451 56.287 -0.216 0.000 0.812 651 K CB 1.032 33.472 32.500 -0.100 0.000 1.301 651 K HN -0.067 nan 8.250 nan 0.000 0.433 652 W N 0.935 122.084 121.300 -0.253 0.000 2.350 652 W HA -0.201 4.460 4.660 0.000 0.000 0.289 652 W C 2.119 178.453 176.519 -0.308 0.000 1.215 652 W CA 1.499 58.594 57.345 -0.416 0.000 1.236 652 W CB 0.139 29.067 29.460 -0.887 0.000 1.130 652 W HN 0.632 nan 8.180 nan 0.000 0.541 653 S N 0.019 115.738 115.700 0.032 0.000 2.555 653 S HA 0.008 4.478 4.470 0.000 0.000 0.230 653 S C 1.239 175.818 174.600 -0.035 0.000 0.978 653 S CA 0.363 58.570 58.200 0.012 0.000 0.934 653 S CB -0.244 62.969 63.200 0.022 0.000 0.766 653 S HN 0.328 nan 8.310 nan 0.000 0.533 654 R N 1.374 121.835 120.500 -0.065 0.000 2.507 654 R HA 0.267 4.607 4.340 0.000 0.000 0.298 654 R C -0.044 176.207 176.300 -0.082 0.000 0.999 654 R CA -0.100 55.960 56.100 -0.066 0.000 1.082 654 R CB 0.746 31.008 30.300 -0.063 0.000 1.246 654 R HN 0.476 nan 8.270 nan 0.000 0.553 655 V N -0.231 119.599 119.914 -0.140 0.000 2.614 655 V HA 0.248 4.368 4.120 0.000 0.000 0.291 655 V C -1.855 174.151 176.094 -0.147 0.000 1.049 655 V CA -1.754 60.427 62.300 -0.198 0.000 1.038 655 V CB 0.842 32.374 31.823 -0.485 0.000 0.980 655 V HN 0.045 nan 8.190 nan 0.000 0.481 656 P HA 0.199 nan 4.420 nan 0.000 0.269 656 P C -0.610 176.993 177.300 0.505 0.000 1.601 656 P CA 0.356 63.643 63.100 0.313 0.000 0.831 656 P CB -1.036 30.993 31.700 0.548 0.000 1.688 657 F N -4.286 115.772 119.950 0.180 0.000 2.858 657 F HA 0.582 5.109 4.527 0.000 0.000 0.319 657 F C -1.297 174.572 175.800 0.115 0.000 1.166 657 F CA -1.483 56.610 58.000 0.155 0.000 0.899 657 F CB 0.523 39.626 39.000 0.171 0.000 1.332 657 F HN -0.352 nan 8.300 nan 0.000 0.461 658 S N 1.081 116.931 115.700 0.250 0.000 2.433 658 S HA 0.701 5.171 4.470 0.000 0.000 0.310 658 S C -1.273 173.427 174.600 0.166 0.000 1.097 658 S CA -0.509 57.757 58.200 0.111 0.000 1.103 658 S CB 1.045 64.299 63.200 0.090 0.000 0.992 658 S HN 0.619 nan 8.310 nan 0.000 0.469 659 V N 8.411 128.368 119.914 0.072 0.000 2.364 659 V HA 0.390 4.511 4.120 0.000 0.000 0.272 659 V C -1.898 174.184 176.094 -0.021 0.000 1.036 659 V CA -1.635 60.701 62.300 0.061 0.000 0.880 659 V CB 0.783 32.612 31.823 0.011 0.000 0.991 659 V HN 0.723 nan 8.190 nan 0.000 0.460 660 P HA 0.255 nan 4.420 nan 0.000 0.277 660 P C -0.695 176.570 177.300 -0.059 0.000 1.276 660 P CA -0.573 62.512 63.100 -0.026 0.000 0.788 660 P CB 0.608 32.301 31.700 -0.012 0.000 1.114 661 D N -0.374 120.001 120.400 -0.043 0.000 2.302 661 D HA 0.142 4.782 4.640 0.000 0.000 0.248 661 D C -0.079 176.219 176.300 -0.002 0.000 1.094 661 D CA -0.088 53.894 54.000 -0.031 0.000 0.897 661 D CB 0.249 41.040 40.800 -0.015 0.000 1.200 661 D HN 0.217 nan 8.370 nan 0.000 0.429 662 F N 1.942 121.819 119.950 -0.122 0.000 2.563 662 F HA 0.068 4.595 4.527 0.000 0.000 0.363 662 F C 0.369 176.159 175.800 -0.016 0.000 1.123 662 F CA 0.248 58.184 58.000 -0.106 0.000 1.307 662 F CB 0.551 39.454 39.000 -0.162 0.000 1.115 662 F HN 0.091 nan 8.300 nan 0.000 0.592 663 D N 5.962 125.831 120.400 -0.884 0.000 2.686 663 D HA 0.044 4.684 4.640 0.000 0.000 0.249 663 D C 0.202 176.070 176.300 -0.720 0.000 1.260 663 D CA -0.393 53.287 54.000 -0.534 0.000 0.910 663 D CB 0.842 41.492 40.800 -0.250 0.000 1.323 663 D HN 0.532 nan 8.370 nan 0.000 0.561 664 F N 3.098 122.743 119.950 -0.507 0.000 2.146 664 F HA -0.139 4.388 4.527 0.000 0.000 0.298 664 F C 1.850 177.620 175.800 -0.049 0.000 1.096 664 F CA 1.010 58.895 58.000 -0.192 0.000 1.275 664 F CB 0.244 39.306 39.000 0.103 0.000 1.008 664 F HN 0.389 nan 8.300 nan 0.000 0.480 665 L N 0.092 121.408 121.223 0.155 0.000 2.093 665 L HA -0.193 4.147 4.340 0.000 0.000 0.208 665 L C 2.377 179.246 176.870 -0.002 0.000 1.085 665 L CA 1.605 56.504 54.840 0.099 0.000 0.755 665 L CB -1.310 40.795 42.059 0.076 0.000 0.904 665 L HN 0.194 nan 8.230 nan 0.000 0.435 666 Q N -1.135 118.629 119.800 -0.059 0.000 2.084 666 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 666 Q C 2.300 178.261 176.000 -0.064 0.000 0.978 666 Q CA 1.764 57.525 55.803 -0.071 0.000 0.844 666 Q CB -0.302 28.376 28.738 -0.100 0.000 0.898 666 Q HN 0.582 nan 8.270 nan 0.000 0.426 667 H N -1.091 117.838 119.070 -0.235 0.000 2.387 667 H HA -0.090 4.466 4.556 0.000 0.000 0.299 667 H C 1.726 176.988 175.328 -0.110 0.000 1.090 667 H CA 1.853 57.792 56.048 -0.182 0.000 1.332 667 H CB -0.382 29.239 29.762 -0.236 0.000 1.386 667 H HN 0.430 nan 8.280 nan 0.000 0.516 668 C N 0.100 119.316 119.300 -0.139 0.000 2.462 668 C HA 0.060 4.520 4.460 0.000 0.000 0.278 668 C C 3.093 178.026 174.990 -0.095 0.000 1.253 668 C CA 0.817 59.764 59.018 -0.119 0.000 1.713 668 C CB -1.298 26.438 27.740 -0.007 0.000 2.049 668 C HN 0.765 nan 8.230 nan 0.000 0.477 669 A N 1.894 124.679 122.820 -0.058 0.000 1.884 669 A HA -0.293 4.027 4.320 0.000 0.000 0.219 669 A C 2.117 179.667 177.584 -0.056 0.000 1.197 669 A CA 2.418 54.430 52.037 -0.042 0.000 0.637 669 A CB -0.872 18.110 19.000 -0.029 0.000 0.827 669 A HN 0.850 nan 8.150 nan 0.000 0.450 670 E N -1.344 118.811 120.200 -0.074 0.000 2.285 670 E HA -0.087 4.263 4.350 0.000 0.000 0.194 670 E C 0.967 177.521 176.600 -0.077 0.000 0.997 670 E CA 0.978 57.341 56.400 -0.061 0.000 0.845 670 E CB -0.298 29.378 29.700 -0.040 0.000 0.782 670 E HN 0.586 nan 8.360 nan 0.000 0.491 671 N N 0.428 119.046 118.700 -0.136 0.000 2.299 671 N HA 0.128 4.868 4.740 0.000 0.000 0.187 671 N C 1.571 177.033 175.510 -0.080 0.000 1.099 671 N CA 0.212 53.185 53.050 -0.129 0.000 0.867 671 N CB 0.527 38.870 38.487 -0.239 0.000 0.974 671 N HN 0.260 nan 8.380 nan 0.000 0.477 672 L N -0.076 121.107 121.223 -0.066 0.000 2.354 672 L HA 0.106 4.446 4.340 0.000 0.000 0.212 672 L C 0.654 177.510 176.870 -0.024 0.000 1.091 672 L CA 0.334 55.152 54.840 -0.038 0.000 0.828 672 L CB 0.076 42.117 42.059 -0.029 0.000 0.973 672 L HN 0.034 nan 8.230 nan 0.000 0.461 673 S N -2.357 113.328 115.700 -0.025 0.000 2.550 673 S HA 0.246 4.716 4.470 0.000 0.000 0.270 673 S C -1.160 173.431 174.600 -0.015 0.000 1.145 673 S CA -0.967 57.223 58.200 -0.016 0.000 0.852 673 S CB 2.224 65.417 63.200 -0.012 0.000 1.119 673 S HN 0.023 nan 8.310 nan 0.000 0.465 674 D N 2.246 122.641 120.400 -0.009 0.000 2.359 674 D HA 0.281 4.921 4.640 0.000 0.000 0.250 674 D C 0.254 176.550 176.300 -0.006 0.000 1.264 674 D CA -0.173 53.824 54.000 -0.006 0.000 0.911 674 D CB -0.280 40.520 40.800 -0.001 0.000 1.056 674 D HN 0.552 nan 8.370 nan 0.000 0.499 675 L N 0.000 121.218 121.223 -0.009 0.000 2.949 675 L HA 0.000 4.340 4.340 0.000 0.000 0.249 675 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 675 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 675 L HN 0.000 nan 8.230 nan 0.000 0.502