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 1paq_1_A DATA FIRST_RESID 544 DATA SEQUENCE DFEKEGIATV ERAXENNHDL DTALLELNTL RXSXNVTYHE VRIATITALL DATA SEQUENCE RRVYHFIATQ TLGPKDAVVK VFNQWGLLFK RQAFDEEEYI DLXNIIXEKI DATA SEQUENCE VEQSFDKPDL ILFSALVSLY DNDIIEEDVI YKWWDNVSTD PRYDEVKKLT DATA SEQUENCE VKWVEWLQNA D 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 D HA 0.000 nan 4.640 nan 0.000 0.175 544 D C 0.000 176.331 176.300 0.052 0.000 2.045 544 D CA 0.000 54.030 54.000 0.050 0.000 0.868 544 D CB 0.000 40.833 40.800 0.055 0.000 0.688 545 F N 3.218 123.163 119.950 -0.007 0.000 2.161 545 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 545 F C 2.140 177.932 175.800 -0.013 0.000 1.089 545 F CA 2.332 60.325 58.000 -0.011 0.000 1.282 545 F CB 0.132 39.125 39.000 -0.012 0.000 1.010 545 F HN -0.010 nan 8.300 nan 0.000 0.485 546 E N 0.790 120.933 120.200 -0.096 0.000 2.002 546 E HA -0.294 4.055 4.350 -0.001 0.000 0.205 546 E C 2.235 178.654 176.600 -0.302 0.000 1.020 546 E CA 2.163 58.438 56.400 -0.209 0.000 0.856 546 E CB -0.268 29.419 29.700 -0.021 0.000 0.788 546 E HN 0.403 nan 8.360 nan 0.000 0.477 547 K N -0.013 120.288 120.400 -0.165 0.000 2.097 547 K HA -0.309 4.010 4.320 -0.001 0.000 0.214 547 K C 2.281 178.760 176.600 -0.201 0.000 1.052 547 K CA 1.937 58.134 56.287 -0.150 0.000 0.932 547 K CB -0.327 32.117 32.500 -0.094 0.000 0.716 547 K HN 0.167 nan 8.250 nan 0.000 0.455 548 E N 0.389 120.448 120.200 -0.235 0.000 2.110 548 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 548 E C 1.970 178.373 176.600 -0.328 0.000 0.988 548 E CA 1.662 57.924 56.400 -0.230 0.000 0.804 548 E CB -0.498 29.100 29.700 -0.170 0.000 0.745 548 E HN 0.359 nan 8.360 nan 0.000 0.458 549 G N 0.637 109.073 108.800 -0.607 0.000 2.402 549 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.216 549 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.216 549 G C 1.729 176.442 174.900 -0.312 0.000 1.162 549 G CA 0.855 45.590 45.100 -0.609 0.000 0.777 549 G HN 0.331 nan 8.290 nan 0.000 0.539 550 I N 1.425 121.832 120.570 -0.272 0.000 2.226 550 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 550 I C 3.301 179.323 176.117 -0.159 0.000 1.100 550 I CA 1.022 62.218 61.300 -0.173 0.000 1.374 550 I CB -0.238 37.678 38.000 -0.140 0.000 1.057 550 I HN 0.247 nan 8.210 nan 0.000 0.413 551 A N 0.473 123.198 122.820 -0.157 0.000 1.902 551 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 551 A C 2.387 179.897 177.584 -0.123 0.000 1.181 551 A CA 2.476 54.436 52.037 -0.129 0.000 0.623 551 A CB -1.115 17.818 19.000 -0.112 0.000 0.818 551 A HN 0.397 nan 8.150 nan 0.000 0.443 552 T N -0.264 114.215 114.554 -0.124 0.000 2.684 552 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 552 T C 1.877 176.512 174.700 -0.109 0.000 1.036 552 T CA 1.715 63.761 62.100 -0.089 0.000 1.148 552 T CB -0.501 68.323 68.868 -0.073 0.000 0.863 552 T HN 0.161 nan 8.240 nan 0.000 0.436 553 V N 1.584 121.408 119.914 -0.149 0.000 2.358 553 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 553 V C 2.516 178.416 176.094 -0.323 0.000 1.047 553 V CA 1.560 63.725 62.300 -0.226 0.000 1.035 553 V CB -0.613 31.091 31.823 -0.199 0.000 0.658 553 V HN 0.545 nan 8.190 nan 0.000 0.452 554 E N -0.135 119.919 120.200 -0.242 0.000 2.110 554 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 554 E C 2.469 178.922 176.600 -0.246 0.000 0.988 554 E CA 1.070 57.325 56.400 -0.242 0.000 0.804 554 E CB -0.162 29.440 29.700 -0.164 0.000 0.745 554 E HN 0.530 nan 8.360 nan 0.000 0.458 555 R N 0.804 121.186 120.500 -0.196 0.000 2.062 555 R HA -0.017 4.322 4.340 -0.001 0.000 0.231 555 R C 1.391 177.514 176.300 -0.295 0.000 1.136 555 R CA 0.748 56.742 56.100 -0.176 0.000 0.948 555 R CB -0.268 29.988 30.300 -0.073 0.000 0.845 555 R HN 0.034 nan 8.270 nan 0.000 0.430 559 N N 2.163 120.746 118.700 -0.195 0.000 2.623 559 N HA 0.136 4.876 4.740 -0.001 0.000 0.263 559 N C -0.958 174.410 175.510 -0.237 0.000 1.218 559 N CA 0.201 53.138 53.050 -0.188 0.000 0.949 559 N CB -0.835 37.524 38.487 -0.214 0.000 1.270 559 N HN 0.289 nan 8.380 nan 0.000 0.507 560 N N 1.148 119.802 118.700 -0.077 0.000 2.837 560 N HA -0.245 4.494 4.740 -0.001 0.000 0.293 560 N C -0.800 174.821 175.510 0.185 0.000 1.035 560 N CA 0.688 53.801 53.050 0.106 0.000 0.831 560 N CB -0.580 37.981 38.487 0.123 0.000 0.957 560 N HN 0.550 nan 8.380 nan 0.000 0.594 561 H N 0.574 119.826 119.070 0.304 0.000 2.551 561 H HA 0.086 4.640 4.556 -0.004 0.000 0.358 561 H C 0.257 175.788 175.328 0.339 0.000 1.151 561 H CA -0.826 55.383 56.048 0.268 0.000 1.374 561 H CB 0.804 30.692 29.762 0.210 0.000 1.473 561 H HN 0.397 nan 8.280 nan 0.000 0.574 562 D N 2.179 122.757 120.400 0.297 0.000 2.358 562 D HA -0.045 4.595 4.640 -0.001 0.000 0.244 562 D C 0.790 177.197 176.300 0.179 0.000 1.163 562 D CA -0.482 53.578 54.000 0.100 0.000 0.945 562 D CB 1.342 42.175 40.800 0.056 0.000 1.152 562 D HN 0.254 nan 8.370 nan 0.000 0.451 563 L N 0.736 121.992 121.223 0.055 0.000 1.973 563 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 563 L C 2.000 178.945 176.870 0.124 0.000 1.073 563 L CA 1.647 56.571 54.840 0.139 0.000 0.746 563 L CB -0.960 41.106 42.059 0.012 0.000 0.891 563 L HN 0.421 nan 8.230 nan 0.000 0.433 564 D N -0.777 119.661 120.400 0.064 0.000 2.248 564 D HA -0.259 4.380 4.640 -0.001 0.000 0.189 564 D C 2.063 178.398 176.300 0.059 0.000 1.011 564 D CA 2.185 56.219 54.000 0.056 0.000 0.868 564 D CB -0.325 40.495 40.800 0.032 0.000 0.931 564 D HN 0.318 nan 8.370 nan 0.000 0.449 565 T N -0.105 114.478 114.554 0.049 0.000 2.904 565 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 565 T C 1.883 176.602 174.700 0.032 0.000 1.059 565 T CA 1.236 63.341 62.100 0.008 0.000 1.137 565 T CB -0.194 68.634 68.868 -0.068 0.000 0.879 565 T HN 0.252 nan 8.240 nan 0.000 0.467 566 A N 1.226 124.120 122.820 0.123 0.000 1.873 566 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 566 A C 2.253 179.904 177.584 0.111 0.000 1.186 566 A CA 1.075 53.203 52.037 0.151 0.000 0.616 566 A CB -0.851 18.310 19.000 0.268 0.000 0.823 566 A HN 0.452 nan 8.150 nan 0.000 0.442 567 L N -1.009 120.290 121.223 0.126 0.000 2.191 567 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 567 L C 2.505 179.435 176.870 0.100 0.000 1.103 567 L CA 0.837 55.751 54.840 0.123 0.000 0.769 567 L CB -0.284 41.858 42.059 0.138 0.000 0.908 567 L HN 0.473 nan 8.230 nan 0.000 0.438 568 L N -0.087 121.181 121.223 0.074 0.000 2.017 568 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 568 L C 2.437 179.334 176.870 0.045 0.000 1.073 568 L CA 1.833 56.706 54.840 0.054 0.000 0.745 568 L CB -0.441 41.637 42.059 0.031 0.000 0.894 568 L HN 0.228 nan 8.230 nan 0.000 0.432 569 E N -0.848 119.373 120.200 0.036 0.000 2.028 569 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 569 E C 2.230 178.860 176.600 0.050 0.000 0.988 569 E CA 1.402 57.820 56.400 0.031 0.000 0.799 569 E CB -0.226 29.485 29.700 0.018 0.000 0.755 569 E HN 0.394 nan 8.360 nan 0.000 0.447 570 L N 1.884 123.146 121.223 0.064 0.000 2.013 570 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 570 L C 1.871 178.802 176.870 0.102 0.000 1.073 570 L CA 1.776 56.670 54.840 0.091 0.000 0.753 570 L CB -0.643 41.475 42.059 0.099 0.000 0.890 570 L HN 0.130 nan 8.230 nan 0.000 0.432 571 N N -1.223 117.524 118.700 0.079 0.000 2.244 571 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 571 N C 1.691 177.213 175.510 0.021 0.000 1.016 571 N CA 1.667 54.741 53.050 0.039 0.000 0.866 571 N CB -0.295 38.240 38.487 0.079 0.000 0.980 571 N HN 0.431 nan 8.380 nan 0.000 0.430 572 T N 1.669 116.246 114.554 0.039 0.000 2.746 572 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 572 T C 2.031 176.754 174.700 0.039 0.000 1.039 572 T CA 0.390 62.507 62.100 0.029 0.000 1.142 572 T CB -0.110 68.775 68.868 0.028 0.000 0.866 572 T HN 0.167 nan 8.240 nan 0.000 0.444 573 L N 0.410 121.678 121.223 0.076 0.000 2.056 573 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 573 L C 1.881 178.837 176.870 0.143 0.000 1.078 573 L CA 0.817 55.738 54.840 0.135 0.000 0.749 573 L CB -0.236 41.936 42.059 0.188 0.000 0.901 573 L HN 0.225 nan 8.230 nan 0.000 0.433 579 V N 0.453 120.193 119.914 -0.290 0.000 3.074 579 V HA 0.764 4.883 4.120 -0.001 0.000 0.314 579 V C 0.334 176.220 176.094 -0.347 0.000 1.117 579 V CA -0.172 61.901 62.300 -0.379 0.000 1.014 579 V CB 2.055 33.389 31.823 -0.815 0.000 1.057 579 V HN 0.512 nan 8.190 nan 0.000 0.438 580 T N 0.410 114.825 114.554 -0.231 0.000 2.910 580 T HA 0.333 4.682 4.350 -0.001 0.000 0.279 580 T C 0.732 175.363 174.700 -0.117 0.000 0.989 580 T CA 0.116 62.143 62.100 -0.121 0.000 0.968 580 T CB 0.766 69.656 68.868 0.037 0.000 1.135 580 T HN 0.482 nan 8.240 nan 0.000 0.562 581 Y N -0.567 119.752 120.300 0.033 0.000 2.403 581 Y HA -0.058 4.491 4.550 -0.001 0.000 0.291 581 Y C 2.653 178.592 175.900 0.065 0.000 1.143 581 Y CA 1.980 60.124 58.100 0.072 0.000 1.257 581 Y CB -0.541 38.010 38.460 0.152 0.000 0.984 581 Y HN 0.937 nan 8.280 nan 0.000 0.550 582 H N 0.135 119.286 119.070 0.136 0.000 2.321 582 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 582 H C 1.845 177.226 175.328 0.087 0.000 1.087 582 H CA 2.180 58.281 56.048 0.087 0.000 1.319 582 H CB 0.122 29.921 29.762 0.061 0.000 1.379 582 H HN 0.147 nan 8.280 nan 0.000 0.501 583 E N -0.072 120.170 120.200 0.070 0.000 2.110 583 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 583 E C 2.506 179.232 176.600 0.211 0.000 0.988 583 E CA 1.176 57.628 56.400 0.087 0.000 0.804 583 E CB -0.366 29.336 29.700 0.003 0.000 0.745 583 E HN 0.327 nan 8.360 nan 0.000 0.458 584 V N 0.806 120.805 119.914 0.142 0.000 2.295 584 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 584 V C 2.197 178.400 176.094 0.182 0.000 1.049 584 V CA 1.941 64.394 62.300 0.254 0.000 1.024 584 V CB -0.398 31.505 31.823 0.133 0.000 0.648 584 V HN 0.209 nan 8.190 nan 0.000 0.447 585 R N -0.405 120.152 120.500 0.094 0.000 2.083 585 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 585 R C 2.281 178.578 176.300 -0.006 0.000 1.137 585 R CA 1.808 57.924 56.100 0.028 0.000 0.951 585 R CB -0.480 29.762 30.300 -0.097 0.000 0.851 585 R HN 0.435 nan 8.270 nan 0.000 0.434 586 I N 0.558 121.080 120.570 -0.081 0.000 2.163 586 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 586 I C 2.644 178.777 176.117 0.028 0.000 1.085 586 I CA 1.403 62.672 61.300 -0.052 0.000 1.347 586 I CB -0.466 37.485 38.000 -0.081 0.000 1.044 586 I HN 0.233 nan 8.210 nan 0.000 0.408 587 A N 0.324 123.181 122.820 0.062 0.000 1.877 587 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 587 A C 2.368 179.965 177.584 0.022 0.000 1.186 587 A CA 2.555 54.597 52.037 0.009 0.000 0.620 587 A CB -1.132 17.833 19.000 -0.058 0.000 0.822 587 A HN 0.406 nan 8.150 nan 0.000 0.443 588 T N 0.264 114.873 114.554 0.091 0.000 2.708 588 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 588 T C 1.823 176.626 174.700 0.171 0.000 1.037 588 T CA 1.521 63.697 62.100 0.126 0.000 1.146 588 T CB -0.402 68.621 68.868 0.258 0.000 0.865 588 T HN 0.407 nan 8.240 nan 0.000 0.435 589 I N 1.683 122.386 120.570 0.221 0.000 2.179 589 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 589 I C 3.038 179.255 176.117 0.166 0.000 1.088 589 I CA 1.649 63.089 61.300 0.233 0.000 1.357 589 I CB -0.645 37.428 38.000 0.123 0.000 1.051 589 I HN 0.398 nan 8.210 nan 0.000 0.409 590 T N -0.654 113.961 114.554 0.102 0.000 2.867 590 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 590 T C 1.923 176.658 174.700 0.059 0.000 1.057 590 T CA 1.019 63.170 62.100 0.085 0.000 1.136 590 T CB -0.272 68.620 68.868 0.039 0.000 0.874 590 T HN 0.323 nan 8.240 nan 0.000 0.466 591 A N 1.555 124.386 122.820 0.018 0.000 1.855 591 A HA 0.170 4.489 4.320 -0.001 0.000 0.215 591 A C 2.326 179.897 177.584 -0.021 0.000 1.191 591 A CA 1.450 53.466 52.037 -0.035 0.000 0.613 591 A CB -0.965 17.979 19.000 -0.094 0.000 0.829 591 A HN 0.460 nan 8.150 nan 0.000 0.442 592 L N -0.306 120.898 121.223 -0.031 0.000 1.989 592 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 592 L C 2.513 179.461 176.870 0.131 0.000 1.071 592 L CA 1.524 56.322 54.840 -0.070 0.000 0.749 592 L CB -0.680 41.188 42.059 -0.318 0.000 0.890 592 L HN 0.367 nan 8.230 nan 0.000 0.431 593 L N -1.274 120.101 121.223 0.253 0.000 2.187 593 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 593 L C 2.735 179.873 176.870 0.446 0.000 1.100 593 L CA 1.049 56.157 54.840 0.446 0.000 0.765 593 L CB -0.409 41.923 42.059 0.454 0.000 0.904 593 L HN 0.259 nan 8.230 nan 0.000 0.437 594 R N -0.345 120.301 120.500 0.243 0.000 2.073 594 R HA -0.153 4.186 4.340 -0.001 0.000 0.229 594 R C 2.410 178.865 176.300 0.259 0.000 1.120 594 R CA 1.217 57.425 56.100 0.181 0.000 0.967 594 R CB -0.242 30.084 30.300 0.044 0.000 0.862 594 R HN 0.252 nan 8.270 nan 0.000 0.436 595 R N 0.706 121.336 120.500 0.217 0.000 2.096 595 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 595 R C 1.941 178.511 176.300 0.450 0.000 1.127 595 R CA 1.242 57.492 56.100 0.250 0.000 0.968 595 R CB -0.139 30.273 30.300 0.186 0.000 0.861 595 R HN 0.027 nan 8.270 nan 0.000 0.440 596 V N 0.306 120.515 119.914 0.492 0.000 2.307 596 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 596 V C 1.969 178.428 176.094 0.609 0.000 1.045 596 V CA 1.905 64.537 62.300 0.553 0.000 1.024 596 V CB -0.757 31.368 31.823 0.503 0.000 0.651 596 V HN 0.390 nan 8.190 nan 0.000 0.449 597 Y N 0.500 121.121 120.300 0.535 0.000 2.097 597 Y HA -0.327 4.221 4.550 -0.002 0.000 0.282 597 Y C 2.676 178.723 175.900 0.245 0.000 1.152 597 Y CA 2.349 60.640 58.100 0.319 0.000 1.136 597 Y CB -0.643 37.758 38.460 -0.099 0.000 0.975 597 Y HN 0.379 nan 8.280 nan 0.000 0.498 598 H N -1.423 117.746 119.070 0.165 0.000 2.319 598 H HA -0.239 4.316 4.556 -0.002 0.000 0.297 598 H C 2.090 177.377 175.328 -0.069 0.000 1.097 598 H CA 1.643 57.680 56.048 -0.018 0.000 1.285 598 H CB -0.360 29.356 29.762 -0.077 0.000 1.368 598 H HN 0.385 nan 8.280 nan 0.000 0.495 599 F N 0.694 120.672 119.950 0.046 0.000 2.126 599 F HA -0.218 4.308 4.527 -0.000 0.000 0.299 599 F C 2.528 178.300 175.800 -0.048 0.000 1.096 599 F CA 1.361 59.337 58.000 -0.040 0.000 1.255 599 F CB -0.297 38.722 39.000 0.031 0.000 0.997 599 F HN 0.183 nan 8.300 nan 0.000 0.479 600 I N -0.891 119.780 120.570 0.168 0.000 2.233 600 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 600 I C 2.599 178.677 176.117 -0.066 0.000 1.093 600 I CA 1.064 62.398 61.300 0.057 0.000 1.380 600 I CB -0.944 37.110 38.000 0.090 0.000 1.067 600 I HN 0.041 nan 8.210 nan 0.000 0.413 601 A N 0.871 123.559 122.820 -0.220 0.000 1.978 601 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 601 A C 2.243 179.771 177.584 -0.093 0.000 1.170 601 A CA 2.319 54.218 52.037 -0.231 0.000 0.636 601 A CB -1.089 17.683 19.000 -0.381 0.000 0.810 601 A HN 0.551 nan 8.150 nan 0.000 0.448 602 T N -3.871 110.636 114.554 -0.080 0.000 3.144 602 T HA 0.258 4.608 4.350 -0.001 0.000 0.249 602 T C 0.487 175.161 174.700 -0.043 0.000 1.089 602 T CA 0.541 62.598 62.100 -0.072 0.000 0.989 602 T CB -0.295 68.473 68.868 -0.166 0.000 0.992 602 T HN 0.566 nan 8.240 nan 0.000 0.540 603 Q N 0.161 119.949 119.800 -0.019 0.000 2.481 603 Q HA -0.187 4.152 4.340 -0.001 0.000 0.272 603 Q C 0.598 176.613 176.000 0.026 0.000 1.157 603 Q CA 1.018 56.824 55.803 0.006 0.000 0.935 603 Q CB -2.258 26.480 28.738 -0.001 0.000 1.338 603 Q HN 0.622 nan 8.270 nan 0.000 0.494 604 T N -0.688 113.901 114.554 0.058 0.000 3.054 604 T HA 0.234 4.583 4.350 -0.001 0.000 0.259 604 T C 0.591 175.370 174.700 0.132 0.000 1.092 604 T CA 0.726 62.891 62.100 0.109 0.000 1.121 604 T CB 0.296 69.266 68.868 0.170 0.000 0.912 604 T HN 0.223 nan 8.240 nan 0.000 0.489 605 L N -0.251 121.044 121.223 0.120 0.000 2.556 605 L HA 0.551 4.890 4.340 -0.001 0.000 0.257 605 L C 0.227 177.118 176.870 0.035 0.000 0.955 605 L CA -1.319 53.544 54.840 0.037 0.000 0.850 605 L CB 1.859 43.876 42.059 -0.070 0.000 1.398 605 L HN 0.122 nan 8.230 nan 0.000 0.412 606 G N 1.087 109.890 108.800 0.006 0.000 2.634 606 G HA2 0.357 4.316 3.960 -0.001 0.000 0.255 606 G HA3 0.357 4.316 3.960 -0.001 0.000 0.255 606 G C -2.141 172.769 174.900 0.017 0.000 1.205 606 G CA -0.785 44.323 45.100 0.013 0.000 0.884 606 G HN 0.409 nan 8.290 nan 0.000 0.549 607 P HA -0.181 nan 4.420 nan 0.000 0.208 607 P C 1.922 179.212 177.300 -0.018 0.000 1.180 607 P CA 1.798 64.914 63.100 0.026 0.000 0.935 607 P CB 0.074 31.791 31.700 0.028 0.000 0.785 608 K N -0.479 119.901 120.400 -0.033 0.000 2.034 608 K HA -0.245 4.074 4.320 -0.001 0.000 0.214 608 K C 1.777 178.334 176.600 -0.072 0.000 1.051 608 K CA 2.297 58.544 56.287 -0.066 0.000 0.931 608 K CB -0.759 31.709 32.500 -0.054 0.000 0.715 608 K HN -0.014 nan 8.250 nan 0.000 0.446 609 D N 0.180 120.543 120.400 -0.062 0.000 2.133 609 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 609 D C 1.805 178.035 176.300 -0.118 0.000 0.997 609 D CA 1.556 55.505 54.000 -0.085 0.000 0.840 609 D CB -0.362 40.391 40.800 -0.079 0.000 0.947 609 D HN 0.426 nan 8.370 nan 0.000 0.452 610 A N 0.587 123.349 122.820 -0.096 0.000 1.877 610 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 610 A C 2.593 180.168 177.584 -0.014 0.000 1.186 610 A CA 1.417 53.386 52.037 -0.112 0.000 0.620 610 A CB -0.809 18.225 19.000 0.056 0.000 0.822 610 A HN 0.153 nan 8.150 nan 0.000 0.443 611 V N -0.338 119.586 119.914 0.018 0.000 2.261 611 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 611 V C 2.603 178.766 176.094 0.115 0.000 1.047 611 V CA 2.054 64.402 62.300 0.079 0.000 1.015 611 V CB -0.827 30.918 31.823 -0.129 0.000 0.642 611 V HN 0.376 nan 8.190 nan 0.000 0.446 612 V N -0.118 119.788 119.914 -0.013 0.000 2.287 612 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 612 V C 2.588 178.681 176.094 -0.001 0.000 1.053 612 V CA 2.109 64.398 62.300 -0.018 0.000 1.027 612 V CB -0.770 31.011 31.823 -0.070 0.000 0.646 612 V HN 0.467 nan 8.190 nan 0.000 0.447 613 K N 0.101 120.464 120.400 -0.062 0.000 2.063 613 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 613 K C 1.997 178.593 176.600 -0.007 0.000 1.048 613 K CA 1.754 57.977 56.287 -0.106 0.000 0.928 613 K CB -0.419 31.897 32.500 -0.307 0.000 0.713 613 K HN 0.409 nan 8.250 nan 0.000 0.442 614 V N 0.180 120.140 119.914 0.077 0.000 2.273 614 V HA -0.151 3.968 4.120 -0.001 0.000 0.242 614 V C 2.251 178.412 176.094 0.111 0.000 1.035 614 V CA 1.518 63.919 62.300 0.168 0.000 1.013 614 V CB -0.581 31.353 31.823 0.186 0.000 0.652 614 V HN 0.113 nan 8.190 nan 0.000 0.452 615 F N 0.705 120.690 119.950 0.058 0.000 2.146 615 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 615 F C 2.448 178.225 175.800 -0.038 0.000 1.096 615 F CA 1.690 59.706 58.000 0.028 0.000 1.275 615 F CB -0.568 38.445 39.000 0.021 0.000 1.008 615 F HN 0.143 nan 8.300 nan 0.000 0.480 616 N N -0.040 118.724 118.700 0.106 0.000 2.192 616 N HA -0.261 4.478 4.740 -0.001 0.000 0.188 616 N C 1.896 177.339 175.510 -0.111 0.000 1.013 616 N CA 1.447 54.493 53.050 -0.007 0.000 0.863 616 N CB -0.144 38.323 38.487 -0.033 0.000 0.990 616 N HN 0.475 nan 8.380 nan 0.000 0.430 617 Q N -0.598 119.093 119.800 -0.183 0.000 2.084 617 Q HA -0.068 4.271 4.340 -0.001 0.000 0.194 617 Q C 1.284 176.899 176.000 -0.642 0.000 0.969 617 Q CA 0.764 56.297 55.803 -0.450 0.000 0.829 617 Q CB -0.013 28.386 28.738 -0.565 0.000 0.904 617 Q HN 0.330 nan 8.270 nan 0.000 0.464 618 W N -0.233 120.954 121.300 -0.189 0.000 2.863 618 W HA 0.266 4.925 4.660 -0.001 0.000 0.258 618 W C 1.948 178.175 176.519 -0.486 0.000 1.298 618 W CA 0.286 57.454 57.345 -0.295 0.000 1.451 618 W CB -0.079 29.195 29.460 -0.309 0.000 1.107 618 W HN 0.315 nan 8.180 nan 0.000 0.641 619 G N 0.834 109.459 108.800 -0.291 0.000 2.501 619 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 619 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 619 G C 1.395 176.100 174.900 -0.325 0.000 1.114 619 G CA 0.572 45.427 45.100 -0.409 0.000 0.757 619 G HN 0.229 nan 8.290 nan 0.000 0.559 620 L N -0.201 120.902 121.223 -0.199 0.000 2.265 620 L HA 0.025 4.364 4.340 -0.001 0.000 0.215 620 L C 2.700 179.517 176.870 -0.089 0.000 1.117 620 L CA 0.224 55.001 54.840 -0.105 0.000 0.782 620 L CB -0.242 41.744 42.059 -0.122 0.000 0.914 620 L HN 0.226 nan 8.230 nan 0.000 0.441 621 L N -1.355 119.759 121.223 -0.181 0.000 2.191 621 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 621 L C 2.409 179.287 176.870 0.013 0.000 1.103 621 L CA 1.015 55.808 54.840 -0.080 0.000 0.769 621 L CB -0.461 41.544 42.059 -0.091 0.000 0.908 621 L HN 0.170 nan 8.230 nan 0.000 0.438 622 F N 0.846 120.829 119.950 0.055 0.000 2.216 622 F HA -0.218 4.308 4.527 -0.001 0.000 0.300 622 F C 2.419 178.193 175.800 -0.043 0.000 1.085 622 F CA 1.147 59.153 58.000 0.010 0.000 1.326 622 F CB -0.963 38.074 39.000 0.062 0.000 1.027 622 F HN 0.197 nan 8.300 nan 0.000 0.497 623 K N 0.386 120.906 120.400 0.201 0.000 2.442 623 K HA -0.107 4.212 4.320 -0.001 0.000 0.198 623 K C 1.225 177.817 176.600 -0.013 0.000 1.044 623 K CA 1.280 57.655 56.287 0.146 0.000 0.948 623 K CB -0.275 32.309 32.500 0.140 0.000 0.762 623 K HN 0.194 nan 8.250 nan 0.000 0.472 624 R N 0.505 120.995 120.500 -0.016 0.000 2.652 624 R HA 0.183 4.522 4.340 -0.001 0.000 0.372 624 R C 0.300 176.562 176.300 -0.063 0.000 1.104 624 R CA -0.012 56.093 56.100 0.009 0.000 1.072 624 R CB 0.653 31.053 30.300 0.168 0.000 1.367 624 R HN 0.288 nan 8.270 nan 0.000 0.577 625 Q N -0.676 118.925 119.800 -0.332 0.000 2.113 625 Q HA 0.334 4.673 4.340 -0.001 0.000 0.225 625 Q C -0.727 174.885 176.000 -0.646 0.000 0.786 625 Q CA -0.132 55.560 55.803 -0.184 0.000 0.989 625 Q CB 2.238 31.076 28.738 0.165 0.000 1.174 625 Q HN 0.144 nan 8.270 nan 0.000 0.470 626 A N 0.039 122.122 122.820 -1.228 0.000 2.437 626 A HA 0.615 4.934 4.320 -0.001 0.000 0.293 626 A C -0.948 175.771 177.584 -1.442 0.000 1.038 626 A CA -0.467 50.813 52.037 -1.262 0.000 0.708 626 A CB 0.428 18.573 19.000 -1.425 0.000 1.251 626 A HN 0.203 nan 8.150 nan 0.000 0.409 627 F N 0.596 120.369 119.950 -0.295 0.000 2.746 627 F HA 0.230 4.755 4.527 -0.002 0.000 0.313 627 F C 0.584 176.400 175.800 0.027 0.000 1.095 627 F CA 0.048 57.989 58.000 -0.099 0.000 1.224 627 F CB 0.627 39.543 39.000 -0.141 0.000 1.060 627 F HN 0.612 nan 8.300 nan 0.000 0.584 628 D N -1.187 119.281 120.400 0.114 0.000 2.566 628 D HA 0.163 4.802 4.640 -0.001 0.000 0.254 628 D C 0.797 177.228 176.300 0.218 0.000 1.090 628 D CA -0.670 53.432 54.000 0.172 0.000 1.034 628 D CB 0.653 41.529 40.800 0.127 0.000 1.434 628 D HN -0.025 nan 8.370 nan 0.000 0.509 629 E N -0.182 120.141 120.200 0.205 0.000 2.048 629 E HA -0.321 4.028 4.350 -0.001 0.000 0.202 629 E C 1.572 178.286 176.600 0.190 0.000 1.021 629 E CA 2.311 58.836 56.400 0.209 0.000 0.825 629 E CB 0.026 29.809 29.700 0.138 0.000 0.756 629 E HN 0.667 nan 8.360 nan 0.000 0.454 630 E N 0.110 120.389 120.200 0.131 0.000 2.153 630 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 630 E C 1.871 178.524 176.600 0.089 0.000 0.988 630 E CA 1.281 57.748 56.400 0.112 0.000 0.811 630 E CB -0.277 29.474 29.700 0.084 0.000 0.746 630 E HN 0.395 nan 8.360 nan 0.000 0.466 631 E N -0.071 120.150 120.200 0.034 0.000 2.204 631 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 631 E C 1.494 177.995 176.600 -0.165 0.000 0.989 631 E CA 0.888 57.243 56.400 -0.076 0.000 0.824 631 E CB -0.097 29.497 29.700 -0.177 0.000 0.756 631 E HN 0.383 nan 8.360 nan 0.000 0.477 632 Y N 0.328 120.615 120.300 -0.021 0.000 2.337 632 Y HA -0.028 4.522 4.550 -0.001 0.000 0.293 632 Y C 2.007 177.889 175.900 -0.031 0.000 1.123 632 Y CA 0.548 58.616 58.100 -0.053 0.000 1.201 632 Y CB 0.061 38.499 38.460 -0.036 0.000 1.011 632 Y HN 0.002 nan 8.280 nan 0.000 0.545 633 I N -0.302 120.387 120.570 0.199 0.000 2.252 633 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 633 I C 2.118 178.359 176.117 0.207 0.000 1.102 633 I CA 1.827 63.282 61.300 0.259 0.000 1.385 633 I CB -0.260 37.902 38.000 0.271 0.000 1.064 633 I HN 0.149 nan 8.210 nan 0.000 0.414 634 D N 0.688 121.164 120.400 0.127 0.000 2.117 634 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 634 D C 1.413 177.726 176.300 0.021 0.000 0.987 634 D CA 0.659 54.726 54.000 0.111 0.000 0.829 634 D CB 0.068 40.946 40.800 0.130 0.000 0.961 634 D HN -0.055 nan 8.370 nan 0.000 0.460 638 I N 2.337 122.936 120.570 0.048 0.000 2.179 638 I HA -0.111 4.058 4.170 -0.001 0.000 0.242 638 I C 1.222 177.366 176.117 0.045 0.000 1.088 638 I CA 1.031 62.351 61.300 0.034 0.000 1.357 638 I CB -0.197 37.785 38.000 -0.031 0.000 1.051 638 I HN 0.084 nan 8.210 nan 0.000 0.409 642 K N 1.172 121.682 120.400 0.182 0.000 2.211 642 K HA 0.053 4.372 4.320 -0.001 0.000 0.203 642 K C 1.955 178.704 176.600 0.248 0.000 1.050 642 K CA 0.891 57.287 56.287 0.181 0.000 0.945 642 K CB 0.020 32.616 32.500 0.160 0.000 0.732 642 K HN 0.269 nan 8.250 nan 0.000 0.451 643 I N 0.418 121.156 120.570 0.280 0.000 2.202 643 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 643 I C 2.167 178.518 176.117 0.389 0.000 1.091 643 I CA 0.833 62.368 61.300 0.391 0.000 1.368 643 I CB -0.237 37.891 38.000 0.214 0.000 1.058 643 I HN -0.167 nan 8.210 nan 0.000 0.410 644 V N 0.622 120.716 119.914 0.299 0.000 2.343 644 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 644 V C 2.442 178.632 176.094 0.160 0.000 1.051 644 V CA 2.092 64.537 62.300 0.242 0.000 1.036 644 V CB -0.649 31.331 31.823 0.262 0.000 0.654 644 V HN 0.471 nan 8.190 nan 0.000 0.451 645 E N -0.227 120.062 120.200 0.147 0.000 2.110 645 E HA -0.308 4.041 4.350 -0.001 0.000 0.193 645 E C 2.231 178.826 176.600 -0.008 0.000 0.988 645 E CA 1.455 57.897 56.400 0.069 0.000 0.804 645 E CB -0.008 29.739 29.700 0.079 0.000 0.745 645 E HN 0.599 nan 8.360 nan 0.000 0.458 646 Q N 0.527 120.321 119.800 -0.010 0.000 2.297 646 Q HA -0.073 4.266 4.340 -0.001 0.000 0.204 646 Q C -0.074 175.708 176.000 -0.364 0.000 0.962 646 Q CA 0.995 56.642 55.803 -0.260 0.000 0.879 646 Q CB 0.060 28.640 28.738 -0.264 0.000 0.947 646 Q HN 0.262 nan 8.270 nan 0.000 0.462 647 S N -1.375 114.285 115.700 -0.067 0.000 3.625 647 S HA -0.212 4.258 4.470 -0.001 0.000 0.426 647 S C -0.282 174.362 174.600 0.072 0.000 0.884 647 S CA 0.327 58.542 58.200 0.025 0.000 1.322 647 S CB -2.684 60.507 63.200 -0.014 0.000 0.905 647 S HN 0.305 nan 8.310 nan 0.000 0.586 648 F N 1.450 121.520 119.950 0.200 0.000 2.378 648 F HA 0.417 4.943 4.527 -0.002 0.000 0.319 648 F C 1.877 177.777 175.800 0.166 0.000 1.155 648 F CA -0.410 57.745 58.000 0.259 0.000 1.157 648 F CB 0.394 39.527 39.000 0.221 0.000 1.252 648 F HN 0.199 nan 8.300 nan 0.000 0.550 649 D N 0.146 120.741 120.400 0.325 0.000 2.234 649 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 649 D C 0.624 177.023 176.300 0.165 0.000 0.962 649 D CA 1.151 55.268 54.000 0.195 0.000 0.855 649 D CB -0.059 40.824 40.800 0.137 0.000 0.951 649 D HN 0.237 nan 8.370 nan 0.000 0.500 650 K N -0.561 119.946 120.400 0.178 0.000 3.163 650 K HA 0.356 4.675 4.320 -0.001 0.000 0.186 650 K C -2.368 174.302 176.600 0.117 0.000 1.111 650 K CA -1.788 54.571 56.287 0.120 0.000 0.918 650 K CB 1.072 33.622 32.500 0.083 0.000 1.059 650 K HN -0.220 nan 8.250 nan 0.000 0.558 651 P HA -0.335 nan 4.420 nan 0.000 0.222 651 P C 0.653 178.010 177.300 0.094 0.000 1.157 651 P CA 2.083 65.274 63.100 0.151 0.000 0.905 651 P CB 0.132 31.945 31.700 0.189 0.000 0.792 652 D N -0.790 119.670 120.400 0.101 0.000 2.149 652 D HA -0.179 4.461 4.640 -0.001 0.000 0.198 652 D C 1.913 178.261 176.300 0.080 0.000 0.990 652 D CA 1.150 55.206 54.000 0.094 0.000 0.839 652 D CB -1.226 39.617 40.800 0.072 0.000 0.948 652 D HN 0.146 nan 8.370 nan 0.000 0.460 653 L N 0.178 121.435 121.223 0.056 0.000 2.109 653 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 653 L C 2.270 179.133 176.870 -0.012 0.000 1.086 653 L CA 1.084 55.962 54.840 0.063 0.000 0.760 653 L CB -0.336 41.748 42.059 0.041 0.000 0.910 653 L HN -0.059 nan 8.230 nan 0.000 0.437 654 I N -0.638 119.873 120.570 -0.098 0.000 2.179 654 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 654 I C 2.463 178.421 176.117 -0.265 0.000 1.088 654 I CA 1.199 62.339 61.300 -0.267 0.000 1.357 654 I CB -1.189 36.493 38.000 -0.530 0.000 1.051 654 I HN 0.315 nan 8.210 nan 0.000 0.409 655 L N 0.163 121.304 121.223 -0.138 0.000 2.093 655 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 655 L C 2.541 179.330 176.870 -0.134 0.000 1.085 655 L CA 1.803 56.578 54.840 -0.108 0.000 0.755 655 L CB -0.694 41.396 42.059 0.051 0.000 0.904 655 L HN 0.137 nan 8.230 nan 0.000 0.435 656 F N 0.573 120.392 119.950 -0.219 0.000 2.146 656 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 656 F C 2.489 178.018 175.800 -0.451 0.000 1.096 656 F CA 1.662 59.467 58.000 -0.325 0.000 1.275 656 F CB -0.421 38.430 39.000 -0.248 0.000 1.008 656 F HN 0.022 nan 8.300 nan 0.000 0.480 657 S N 0.769 116.111 115.700 -0.597 0.000 2.368 657 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 657 S C 2.380 176.592 174.600 -0.646 0.000 1.029 657 S CA 1.031 58.830 58.200 -0.669 0.000 0.988 657 S CB -0.954 62.021 63.200 -0.374 0.000 0.838 657 S HN 0.534 nan 8.310 nan 0.000 0.462 658 A N 1.705 124.134 122.820 -0.652 0.000 1.877 658 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 658 A C 2.144 179.371 177.584 -0.595 0.000 1.186 658 A CA 1.246 52.757 52.037 -0.878 0.000 0.620 658 A CB -0.839 17.508 19.000 -1.089 0.000 0.822 658 A HN 0.440 nan 8.150 nan 0.000 0.443 659 L N -0.587 120.320 121.223 -0.527 0.000 2.083 659 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 659 L C 2.515 179.105 176.870 -0.468 0.000 1.083 659 L CA 0.963 55.559 54.840 -0.407 0.000 0.752 659 L CB -0.545 41.298 42.059 -0.360 0.000 0.899 659 L HN 0.248 nan 8.230 nan 0.000 0.433 660 V N -0.970 118.440 119.914 -0.840 0.000 2.343 660 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 660 V C 2.714 178.657 176.094 -0.252 0.000 1.051 660 V CA 1.971 63.837 62.300 -0.724 0.000 1.036 660 V CB -0.248 30.928 31.823 -1.078 0.000 0.654 660 V HN 0.484 nan 8.190 nan 0.000 0.451 661 S N -0.271 115.265 115.700 -0.273 0.000 2.359 661 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 661 S C 1.972 176.574 174.600 0.003 0.000 1.035 661 S CA 1.812 59.947 58.200 -0.107 0.000 1.018 661 S CB -0.340 62.813 63.200 -0.079 0.000 0.876 661 S HN 0.507 nan 8.310 nan 0.000 0.448 662 L N -0.282 120.960 121.223 0.031 0.000 2.042 662 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 662 L C 2.471 179.406 176.870 0.110 0.000 1.076 662 L CA 2.019 56.926 54.840 0.113 0.000 0.749 662 L CB -0.806 41.341 42.059 0.148 0.000 0.893 662 L HN 0.442 nan 8.230 nan 0.000 0.432 663 Y N 1.253 121.564 120.300 0.019 0.000 2.165 663 Y HA -0.300 4.249 4.550 -0.002 0.000 0.286 663 Y C 2.316 178.242 175.900 0.043 0.000 1.155 663 Y CA 1.843 59.992 58.100 0.081 0.000 1.164 663 Y CB -0.199 38.420 38.460 0.265 0.000 0.978 663 Y HN 0.227 nan 8.280 nan 0.000 0.513 664 D N -0.346 120.116 120.400 0.104 0.000 2.219 664 D HA -0.152 4.487 4.640 -0.001 0.000 0.205 664 D C 1.134 177.397 176.300 -0.061 0.000 0.970 664 D CA 1.043 55.047 54.000 0.007 0.000 0.851 664 D CB -0.287 40.536 40.800 0.039 0.000 0.943 664 D HN 0.441 nan 8.370 nan 0.000 0.488 665 N N 0.949 119.624 118.700 -0.042 0.000 2.322 665 N HA -0.056 4.683 4.740 -0.001 0.000 0.194 665 N C -0.315 175.155 175.510 -0.067 0.000 1.126 665 N CA 0.153 53.176 53.050 -0.045 0.000 0.845 665 N CB 0.596 39.073 38.487 -0.015 0.000 0.976 665 N HN 0.064 nan 8.380 nan 0.000 0.475 666 D N 0.072 120.398 120.400 -0.123 0.000 3.012 666 D HA -0.194 4.446 4.640 -0.001 0.000 0.222 666 D C 1.071 177.310 176.300 -0.101 0.000 1.167 666 D CA 0.403 54.312 54.000 -0.152 0.000 0.854 666 D CB -1.143 39.578 40.800 -0.132 0.000 1.107 666 D HN 0.411 nan 8.370 nan 0.000 0.421 667 I N 0.113 120.658 120.570 -0.041 0.000 2.584 667 I HA -0.031 4.138 4.170 -0.001 0.000 0.255 667 I C 1.512 177.563 176.117 -0.109 0.000 1.145 667 I CA 0.796 62.102 61.300 0.010 0.000 1.462 667 I CB 0.021 38.109 38.000 0.146 0.000 1.102 667 I HN 0.131 nan 8.210 nan 0.000 0.433 668 I N -0.646 119.872 120.570 -0.086 0.000 2.647 668 I HA 0.577 4.746 4.170 -0.001 0.000 0.295 668 I C -1.193 174.879 176.117 -0.074 0.000 1.078 668 I CA -0.837 60.386 61.300 -0.128 0.000 1.048 668 I CB 2.153 40.150 38.000 -0.005 0.000 1.239 668 I HN -0.105 nan 8.210 nan 0.000 0.421 669 E N 3.117 123.247 120.200 -0.117 0.000 2.339 669 E HA 0.378 4.727 4.350 -0.001 0.000 0.262 669 E C 0.254 176.789 176.600 -0.108 0.000 0.934 669 E CA -0.807 55.540 56.400 -0.089 0.000 0.802 669 E CB 0.828 30.442 29.700 -0.143 0.000 1.275 669 E HN 0.572 nan 8.360 nan 0.000 0.427 670 E N 1.189 121.303 120.200 -0.142 0.000 2.086 670 E HA -0.294 4.055 4.350 -0.001 0.000 0.200 670 E C 0.746 176.924 176.600 -0.703 0.000 1.012 670 E CA 1.721 57.795 56.400 -0.544 0.000 0.812 670 E CB -0.471 28.971 29.700 -0.430 0.000 0.743 670 E HN 0.566 nan 8.360 nan 0.000 0.453 671 D N 1.112 121.368 120.400 -0.240 0.000 2.103 671 D HA -0.131 4.509 4.640 -0.001 0.000 0.190 671 D C 2.288 178.580 176.300 -0.013 0.000 0.997 671 D CA 1.617 55.598 54.000 -0.030 0.000 0.833 671 D CB -0.287 40.526 40.800 0.021 0.000 0.961 671 D HN 0.086 nan 8.370 nan 0.000 0.447 672 V N 1.470 121.360 119.914 -0.040 0.000 2.407 672 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 672 V C 2.546 178.703 176.094 0.106 0.000 1.055 672 V CA 0.998 63.321 62.300 0.037 0.000 1.049 672 V CB -0.392 31.418 31.823 -0.023 0.000 0.662 672 V HN 0.199 nan 8.190 nan 0.000 0.455 673 I N -1.025 119.534 120.570 -0.018 0.000 2.226 673 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 673 I C 2.495 178.769 176.117 0.261 0.000 1.100 673 I CA 1.783 63.133 61.300 0.084 0.000 1.374 673 I CB -0.484 37.407 38.000 -0.181 0.000 1.057 673 I HN 0.265 nan 8.210 nan 0.000 0.413 674 Y N 1.142 121.554 120.300 0.187 0.000 2.145 674 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 674 Y C 2.576 178.599 175.900 0.206 0.000 1.145 674 Y CA 0.741 58.949 58.100 0.181 0.000 1.148 674 Y CB -0.872 37.636 38.460 0.080 0.000 0.981 674 Y HN 0.002 nan 8.280 nan 0.000 0.507 675 K N -0.641 119.956 120.400 0.327 0.000 2.009 675 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 675 K C 2.021 178.758 176.600 0.229 0.000 1.049 675 K CA 1.818 58.241 56.287 0.227 0.000 0.929 675 K CB -1.154 31.459 32.500 0.190 0.000 0.714 675 K HN 0.501 nan 8.250 nan 0.000 0.440 676 W N 1.207 122.593 121.300 0.142 0.000 2.317 676 W HA -0.249 4.410 4.660 -0.001 0.000 0.318 676 W C 2.094 178.704 176.519 0.152 0.000 1.227 676 W CA 1.580 59.006 57.345 0.134 0.000 1.269 676 W CB -0.799 28.755 29.460 0.156 0.000 1.155 676 W HN 0.303 nan 8.180 nan 0.000 0.484 677 W N 1.521 122.714 121.300 -0.177 0.000 2.363 677 W HA -0.223 4.436 4.660 -0.002 0.000 0.296 677 W C 1.362 177.698 176.519 -0.305 0.000 1.212 677 W CA 2.148 59.209 57.345 -0.475 0.000 1.260 677 W CB -0.532 28.891 29.460 -0.061 0.000 1.131 677 W HN -0.074 nan 8.180 nan 0.000 0.530 678 D N -0.243 120.074 120.400 -0.139 0.000 2.219 678 D HA -0.147 4.492 4.640 -0.001 0.000 0.205 678 D C 1.328 177.467 176.300 -0.268 0.000 0.970 678 D CA 1.183 55.076 54.000 -0.180 0.000 0.851 678 D CB -0.531 40.262 40.800 -0.011 0.000 0.943 678 D HN 0.183 nan 8.370 nan 0.000 0.488 679 N N 0.103 118.641 118.700 -0.271 0.000 2.203 679 N HA 0.024 4.763 4.740 -0.001 0.000 0.207 679 N C 0.110 175.408 175.510 -0.352 0.000 1.130 679 N CA -0.083 52.825 53.050 -0.237 0.000 0.861 679 N CB 1.535 39.957 38.487 -0.108 0.000 1.005 679 N HN 0.040 nan 8.380 nan 0.000 0.507 680 V N 1.326 120.867 119.914 -0.622 0.000 2.999 680 V HA 0.006 4.125 4.120 -0.001 0.000 0.307 680 V C 0.718 176.534 176.094 -0.464 0.000 1.084 680 V CA -0.041 61.830 62.300 -0.715 0.000 1.155 680 V CB 1.282 32.388 31.823 -1.195 0.000 0.975 680 V HN 0.237 nan 8.190 nan 0.000 0.490 681 S N 3.216 118.716 115.700 -0.333 0.000 2.562 681 S HA 0.102 4.571 4.470 -0.001 0.000 0.281 681 S C 1.023 175.559 174.600 -0.106 0.000 1.333 681 S CA 0.199 58.309 58.200 -0.150 0.000 1.052 681 S CB 0.893 64.070 63.200 -0.037 0.000 0.884 681 S HN 1.159 nan 8.310 nan 0.000 0.506 682 T N 0.671 115.195 114.554 -0.049 0.000 3.105 682 T HA 0.169 4.518 4.350 -0.001 0.000 0.253 682 T C 0.200 174.926 174.700 0.044 0.000 1.047 682 T CA -0.434 61.646 62.100 -0.034 0.000 0.944 682 T CB -0.207 68.620 68.868 -0.070 0.000 1.016 682 T HN 0.616 nan 8.240 nan 0.000 0.544 683 D N 3.023 123.493 120.400 0.116 0.000 2.487 683 D HA 0.075 4.714 4.640 -0.001 0.000 0.243 683 D C -1.511 174.809 176.300 0.033 0.000 1.154 683 D CA -1.849 52.192 54.000 0.068 0.000 0.876 683 D CB 1.515 42.357 40.800 0.069 0.000 1.161 683 D HN 0.041 nan 8.370 nan 0.000 0.478 684 P HA -0.172 nan 4.420 nan 0.000 0.220 684 P C 1.132 178.399 177.300 -0.056 0.000 1.144 684 P CA 1.139 64.234 63.100 -0.008 0.000 0.800 684 P CB -0.055 31.638 31.700 -0.012 0.000 0.772 685 R N -1.437 118.953 120.500 -0.183 0.000 2.303 685 R HA -0.145 4.194 4.340 -0.001 0.000 0.225 685 R C 0.715 176.795 176.300 -0.367 0.000 1.114 685 R CA 1.484 57.391 56.100 -0.321 0.000 1.007 685 R CB -0.938 29.063 30.300 -0.498 0.000 0.861 685 R HN 0.215 nan 8.270 nan 0.000 0.471 686 Y N 0.514 120.849 120.300 0.057 0.000 2.467 686 Y HA 0.215 4.764 4.550 -0.002 0.000 0.250 686 Y C 1.175 177.132 175.900 0.095 0.000 1.155 686 Y CA -0.816 57.335 58.100 0.084 0.000 1.249 686 Y CB 0.324 38.830 38.460 0.077 0.000 1.146 686 Y HN 0.012 nan 8.280 nan 0.000 0.524 687 D N 0.896 121.394 120.400 0.164 0.000 2.116 687 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 687 D C 1.909 178.299 176.300 0.149 0.000 0.998 687 D CA 1.454 55.538 54.000 0.141 0.000 0.836 687 D CB 0.084 40.935 40.800 0.085 0.000 0.951 687 D HN 0.458 nan 8.370 nan 0.000 0.449 688 E N 0.181 120.459 120.200 0.130 0.000 2.017 688 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 688 E C 2.307 179.001 176.600 0.156 0.000 0.997 688 E CA 1.457 57.931 56.400 0.124 0.000 0.804 688 E CB 0.111 29.875 29.700 0.106 0.000 0.757 688 E HN 0.190 nan 8.360 nan 0.000 0.448 689 V N -0.808 119.227 119.914 0.201 0.000 2.688 689 V HA -0.201 3.918 4.120 -0.001 0.000 0.256 689 V C 1.641 177.882 176.094 0.245 0.000 1.084 689 V CA 1.773 64.205 62.300 0.221 0.000 1.103 689 V CB -0.491 31.496 31.823 0.274 0.000 0.688 689 V HN 0.112 nan 8.190 nan 0.000 0.480 690 K N -0.030 120.537 120.400 0.277 0.000 2.361 690 K HA 0.128 4.447 4.320 -0.001 0.000 0.196 690 K C 2.064 178.807 176.600 0.239 0.000 1.039 690 K CA 0.225 56.717 56.287 0.343 0.000 1.001 690 K CB -0.097 32.671 32.500 0.446 0.000 0.795 690 K HN 0.453 nan 8.250 nan 0.000 0.495 691 K N 0.776 121.274 120.400 0.162 0.000 2.049 691 K HA -0.241 4.078 4.320 -0.001 0.000 0.219 691 K C 1.906 178.521 176.600 0.026 0.000 1.056 691 K CA 1.642 57.983 56.287 0.090 0.000 0.946 691 K CB -0.236 32.300 32.500 0.060 0.000 0.723 691 K HN 0.036 nan 8.250 nan 0.000 0.453 692 L N 0.681 121.897 121.223 -0.012 0.000 2.049 692 L HA -0.115 4.224 4.340 -0.001 0.000 0.203 692 L C 2.557 179.348 176.870 -0.131 0.000 1.074 692 L CA 2.093 56.837 54.840 -0.159 0.000 0.749 692 L CB -1.118 40.786 42.059 -0.257 0.000 0.907 692 L HN 0.261 nan 8.230 nan 0.000 0.439 693 T N -2.073 112.512 114.554 0.051 0.000 2.849 693 T HA -0.181 4.168 4.350 -0.001 0.000 0.270 693 T C 2.037 176.705 174.700 -0.054 0.000 1.066 693 T CA 1.665 63.879 62.100 0.190 0.000 1.130 693 T CB -0.434 68.631 68.868 0.329 0.000 0.864 693 T HN 0.172 nan 8.240 nan 0.000 0.481 694 V N 0.318 120.120 119.914 -0.187 0.000 2.427 694 V HA -0.049 4.070 4.120 -0.001 0.000 0.248 694 V C 2.479 178.429 176.094 -0.240 0.000 1.051 694 V CA 2.250 64.286 62.300 -0.441 0.000 1.048 694 V CB -0.520 31.294 31.823 -0.014 0.000 0.666 694 V HN 0.424 nan 8.190 nan 0.000 0.456 695 K N -0.862 119.483 120.400 -0.091 0.000 2.097 695 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 695 K C 1.632 178.264 176.600 0.053 0.000 1.050 695 K CA 1.834 58.100 56.287 -0.035 0.000 0.938 695 K CB -0.567 31.895 32.500 -0.063 0.000 0.718 695 K HN 0.719 nan 8.250 nan 0.000 0.442 696 W N 0.703 121.927 121.300 -0.126 0.000 2.335 696 W HA -0.218 4.441 4.660 -0.001 0.000 0.311 696 W C 1.556 178.080 176.519 0.007 0.000 1.213 696 W CA 1.263 58.619 57.345 0.018 0.000 1.274 696 W CB -0.608 28.930 29.460 0.130 0.000 1.148 696 W HN -0.190 nan 8.180 nan 0.000 0.498 697 V N 0.856 120.638 119.914 -0.221 0.000 2.332 697 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 697 V C 2.257 178.206 176.094 -0.240 0.000 1.055 697 V CA 2.431 64.484 62.300 -0.413 0.000 1.038 697 V CB -1.069 30.407 31.823 -0.579 0.000 0.651 697 V HN 0.193 nan 8.190 nan 0.000 0.450 698 E N -0.131 119.971 120.200 -0.164 0.000 2.051 698 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 698 E C 2.058 178.661 176.600 0.005 0.000 0.991 698 E CA 1.959 58.321 56.400 -0.064 0.000 0.799 698 E CB -0.487 29.203 29.700 -0.017 0.000 0.748 698 E HN 0.700 nan 8.360 nan 0.000 0.449 699 W N 0.846 122.065 121.300 -0.135 0.000 2.338 699 W HA -0.222 4.437 4.660 -0.002 0.000 0.304 699 W C 1.525 177.963 176.519 -0.135 0.000 1.212 699 W CA 1.131 58.415 57.345 -0.102 0.000 1.264 699 W CB -0.285 29.145 29.460 -0.050 0.000 1.142 699 W HN 0.127 nan 8.180 nan 0.000 0.512 700 L N 0.838 121.798 121.223 -0.439 0.000 2.079 700 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 700 L C 2.818 179.514 176.870 -0.290 0.000 1.081 700 L CA 1.685 56.201 54.840 -0.540 0.000 0.752 700 L CB -0.863 40.835 42.059 -0.602 0.000 0.896 700 L HN 0.099 nan 8.230 nan 0.000 0.433 701 Q N -0.390 119.307 119.800 -0.173 0.000 2.016 701 Q HA -0.176 4.164 4.340 -0.001 0.000 0.200 701 Q C 2.054 177.922 176.000 -0.220 0.000 0.978 701 Q CA 1.480 57.163 55.803 -0.200 0.000 0.833 701 Q CB -0.178 28.407 28.738 -0.254 0.000 0.895 701 Q HN 0.483 nan 8.270 nan 0.000 0.427 702 N N 0.903 119.469 118.700 -0.223 0.000 2.104 702 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 702 N C 1.478 176.799 175.510 -0.316 0.000 1.024 702 N CA 1.509 54.437 53.050 -0.203 0.000 0.853 702 N CB -0.345 38.090 38.487 -0.086 0.000 1.008 702 N HN 0.249 nan 8.380 nan 0.000 0.424 703 A N 0.397 122.861 122.820 -0.594 0.000 2.235 703 A HA -0.023 4.296 4.320 -0.001 0.000 0.208 703 A C 0.886 178.280 177.584 -0.317 0.000 1.172 703 A CA 0.190 51.863 52.037 -0.606 0.000 0.786 703 A CB -0.076 18.282 19.000 -1.071 0.000 0.804 703 A HN 0.087 nan 8.150 nan 0.000 0.479 704 D N 0.000 120.260 120.400 -0.234 0.000 6.856 704 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 704 D CA 0.000 53.927 54.000 -0.121 0.000 0.868 704 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 704 D HN 0.000 nan 8.370 nan 0.000 0.683