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 3llo_1_A DATA FIRST_RESID 505 DATA SEQUENCE SPSYTVLGQL PDTDVYIDID AYEEVKEIPG IKIFQINAPI YYANSDLYSS DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXNIHTVIL DFTQVNFMDS DATA SEQUENCE VGVKTLAGIV KEYGDVGIYV YLAGCSAQVV NDLTSNRFFE NPALKELLFH DATA SEQUENCE SIHDAVLGSQ VREA 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 505 S HA 0.000 nan 4.470 nan 0.000 0.327 505 S C 0.000 174.429 174.600 -0.285 0.000 1.055 505 S CA 0.000 58.034 58.200 -0.276 0.000 1.107 505 S CB 0.000 62.981 63.200 -0.366 0.000 0.593 506 P HA 0.094 nan 4.420 nan 0.000 0.236 506 P C 1.001 178.201 177.300 -0.167 0.000 1.177 506 P CA 0.765 63.766 63.100 -0.165 0.000 0.773 506 P CB -0.011 31.609 31.700 -0.134 0.000 0.878 507 S N -1.155 114.472 115.700 -0.122 0.000 2.524 507 S HA 0.078 4.531 4.470 -0.028 0.000 0.216 507 S C 0.546 175.172 174.600 0.043 0.000 0.987 507 S CA -0.434 57.750 58.200 -0.026 0.000 0.909 507 S CB -0.854 62.411 63.200 0.110 0.000 0.781 507 S HN 0.366 nan 8.310 nan 0.000 0.521 508 Y N -1.337 118.922 120.300 -0.069 0.000 2.638 508 Y HA 0.758 5.289 4.550 -0.031 0.000 0.335 508 Y C -1.252 174.652 175.900 0.007 0.000 1.155 508 Y CA -1.154 56.917 58.100 -0.050 0.000 1.046 508 Y CB 0.881 39.280 38.460 -0.101 0.000 1.303 508 Y HN -0.135 nan 8.280 nan 0.000 0.460 509 T N 2.245 116.827 114.554 0.046 0.000 2.881 509 T HA 0.492 4.825 4.350 -0.028 0.000 0.290 509 T C -1.079 173.794 174.700 0.289 0.000 1.000 509 T CA -0.712 61.400 62.100 0.020 0.000 0.978 509 T CB 1.633 70.501 68.868 -0.001 0.000 0.997 509 T HN 0.647 nan 8.240 nan 0.000 0.443 510 V N 4.907 125.003 119.914 0.304 0.000 2.555 510 V HA 0.324 4.427 4.120 -0.028 0.000 0.286 510 V C 0.151 176.323 176.094 0.129 0.000 1.044 510 V CA -0.353 62.123 62.300 0.293 0.000 1.026 510 V CB 0.347 32.338 31.823 0.281 0.000 0.981 510 V HN 0.658 nan 8.190 nan 0.000 0.480 511 L N 4.246 125.515 121.223 0.077 0.000 2.334 511 L HA 0.879 5.202 4.340 -0.028 0.000 0.272 511 L C 0.649 177.568 176.870 0.082 0.000 1.020 511 L CA -0.313 54.578 54.840 0.086 0.000 0.812 511 L CB 1.725 43.853 42.059 0.115 0.000 1.264 511 L HN 0.747 nan 8.230 nan 0.000 0.439 512 G N 0.266 109.128 108.800 0.104 0.000 2.714 512 G HA2 0.452 4.395 3.960 -0.028 0.000 0.292 512 G HA3 0.452 4.395 3.960 -0.028 0.000 0.292 512 G C -1.804 173.135 174.900 0.066 0.000 1.308 512 G CA -0.408 44.748 45.100 0.093 0.000 0.964 512 G HN 0.495 nan 8.290 nan 0.000 0.484 513 Q N -0.217 119.563 119.800 -0.033 0.000 2.257 513 Q HA 0.441 4.764 4.340 -0.028 0.000 0.255 513 Q C -0.882 174.989 176.000 -0.214 0.000 0.920 513 Q CA -0.775 54.821 55.803 -0.345 0.000 0.927 513 Q CB 1.648 30.226 28.738 -0.268 0.000 1.229 513 Q HN 0.418 nan 8.270 nan 0.000 0.433 514 L N 7.047 128.106 121.223 -0.273 0.000 2.418 514 L HA 0.305 4.628 4.340 -0.028 0.000 0.274 514 L C -2.347 174.435 176.870 -0.147 0.000 1.135 514 L CA -1.273 53.473 54.840 -0.156 0.000 0.870 514 L CB 0.615 42.563 42.059 -0.184 0.000 1.154 514 L HN 0.542 nan 8.230 nan 0.000 0.462 515 P HA 0.042 nan 4.420 nan 0.000 0.265 515 P C -0.631 176.630 177.300 -0.065 0.000 1.193 515 P CA 0.344 63.411 63.100 -0.055 0.000 0.765 515 P CB 0.297 31.989 31.700 -0.014 0.000 0.823 516 D N -0.791 119.575 120.400 -0.057 0.000 2.945 516 D HA -0.134 4.489 4.640 -0.028 0.000 0.225 516 D C 0.259 176.506 176.300 -0.088 0.000 1.158 516 D CA 1.531 55.501 54.000 -0.050 0.000 0.805 516 D CB -1.799 38.982 40.800 -0.031 0.000 1.098 516 D HN 0.557 nan 8.370 nan 0.000 0.426 517 T N -2.676 111.789 114.554 -0.148 0.000 2.831 517 T HA 0.489 4.822 4.350 -0.028 0.000 0.287 517 T C 0.243 174.738 174.700 -0.341 0.000 1.070 517 T CA -0.434 61.541 62.100 -0.208 0.000 1.010 517 T CB 2.379 71.126 68.868 -0.202 0.000 1.264 517 T HN -0.134 nan 8.240 nan 0.000 0.532 518 D N -0.021 120.138 120.400 -0.402 0.000 2.427 518 D HA 0.222 4.845 4.640 -0.028 0.000 0.224 518 D C -0.063 176.107 176.300 -0.216 0.000 1.157 518 D CA -0.336 53.370 54.000 -0.491 0.000 0.828 518 D CB -0.384 40.046 40.800 -0.616 0.000 0.974 518 D HN 0.326 nan 8.370 nan 0.000 0.498 519 V N 1.104 120.798 119.914 -0.367 0.000 2.407 519 V HA 0.300 4.403 4.120 -0.028 0.000 0.278 519 V C -0.944 174.864 176.094 -0.477 0.000 1.037 519 V CA -0.609 61.547 62.300 -0.240 0.000 0.900 519 V CB 0.709 32.418 31.823 -0.189 0.000 0.983 519 V HN 0.066 nan 8.190 nan 0.000 0.459 520 Y N 5.833 126.121 120.300 -0.021 0.000 2.326 520 Y HA 0.752 5.286 4.550 -0.027 0.000 0.329 520 Y C 0.186 176.083 175.900 -0.005 0.000 0.973 520 Y CA -0.694 57.404 58.100 -0.004 0.000 1.162 520 Y CB 1.655 40.120 38.460 0.008 0.000 1.147 520 Y HN 0.621 nan 8.280 nan 0.000 0.456 521 I N -1.973 118.652 120.570 0.093 0.000 3.191 521 I HA 0.551 4.704 4.170 -0.028 0.000 0.313 521 I C -0.701 175.457 176.117 0.069 0.000 1.193 521 I CA -1.442 59.899 61.300 0.067 0.000 0.968 521 I CB 1.883 39.897 38.000 0.022 0.000 1.262 521 I HN 0.281 nan 8.210 nan 0.000 0.456 522 D N 2.028 122.462 120.400 0.056 0.000 2.772 522 D HA -0.115 4.508 4.640 -0.028 0.000 0.227 522 D C 0.835 177.169 176.300 0.057 0.000 1.114 522 D CA 0.490 54.521 54.000 0.051 0.000 0.832 522 D CB 0.734 41.553 40.800 0.031 0.000 1.154 522 D HN 0.653 nan 8.370 nan 0.000 0.514 523 I N 3.441 124.045 120.570 0.057 0.000 2.399 523 I HA -0.245 3.908 4.170 -0.028 0.000 0.254 523 I C 1.255 177.397 176.117 0.043 0.000 1.146 523 I CA 1.522 62.853 61.300 0.052 0.000 1.412 523 I CB 0.010 38.040 38.000 0.051 0.000 1.076 523 I HN 0.363 nan 8.210 nan 0.000 0.432 524 D N 0.020 120.441 120.400 0.035 0.000 2.339 524 D HA 0.191 4.814 4.640 -0.028 0.000 0.217 524 D C 2.038 178.356 176.300 0.030 0.000 1.050 524 D CA 0.843 54.856 54.000 0.021 0.000 0.856 524 D CB 0.266 41.071 40.800 0.009 0.000 0.922 524 D HN 0.453 nan 8.370 nan 0.000 0.518 525 A N -0.208 122.645 122.820 0.056 0.000 2.072 525 A HA -0.017 4.286 4.320 -0.028 0.000 0.216 525 A C 0.330 178.011 177.584 0.162 0.000 1.156 525 A CA 0.630 52.716 52.037 0.082 0.000 0.701 525 A CB 0.088 19.131 19.000 0.072 0.000 0.816 525 A HN 0.240 nan 8.150 nan 0.000 0.458 526 Y N -1.704 118.588 120.300 -0.014 0.000 2.436 526 Y HA 0.349 4.898 4.550 -0.002 0.000 0.327 526 Y C 0.579 176.469 175.900 -0.017 0.000 1.138 526 Y CA -0.811 57.278 58.100 -0.017 0.000 1.042 526 Y CB 1.013 39.459 38.460 -0.023 0.000 1.302 526 Y HN 0.243 nan 8.280 nan 0.000 0.439 527 E N 1.870 121.726 120.200 -0.573 0.000 2.118 527 E HA -0.211 4.122 4.350 -0.028 0.000 0.195 527 E C 0.603 177.074 176.600 -0.214 0.000 0.992 527 E CA 1.986 58.184 56.400 -0.337 0.000 0.804 527 E CB 0.365 29.870 29.700 -0.325 0.000 0.741 527 E HN 0.763 nan 8.360 nan 0.000 0.458 528 E N -0.207 119.850 120.200 -0.238 0.000 2.435 528 E HA 0.028 4.361 4.350 -0.028 0.000 0.195 528 E C -0.198 176.457 176.600 0.092 0.000 1.029 528 E CA -0.040 56.362 56.400 0.003 0.000 0.865 528 E CB 0.393 30.173 29.700 0.133 0.000 0.833 528 E HN 0.010 nan 8.360 nan 0.000 0.510 529 V N 2.267 122.274 119.914 0.154 0.000 2.599 529 V HA -0.010 4.093 4.120 -0.028 0.000 0.300 529 V C 0.321 176.437 176.094 0.037 0.000 1.034 529 V CA 0.398 62.752 62.300 0.090 0.000 1.115 529 V CB 0.581 32.467 31.823 0.105 0.000 0.934 529 V HN 0.040 nan 8.190 nan 0.000 0.485 530 K N 3.964 124.373 120.400 0.016 0.000 2.427 530 K HA 0.454 4.757 4.320 -0.028 0.000 0.252 530 K C -0.267 176.344 176.600 0.017 0.000 0.931 530 K CA -0.677 55.618 56.287 0.012 0.000 0.793 530 K CB 2.050 34.554 32.500 0.006 0.000 1.211 530 K HN 0.698 nan 8.250 nan 0.000 0.426 531 E N 1.846 122.054 120.200 0.014 0.000 2.422 531 E HA 0.114 4.447 4.350 -0.028 0.000 0.260 531 E C -0.007 176.597 176.600 0.008 0.000 1.108 531 E CA 0.015 56.420 56.400 0.007 0.000 0.943 531 E CB 0.690 30.379 29.700 -0.018 0.000 0.961 531 E HN 0.341 nan 8.360 nan 0.000 0.443 532 I N 3.498 124.072 120.570 0.007 0.000 2.315 532 I HA 0.170 4.323 4.170 -0.028 0.000 0.291 532 I C -2.112 173.986 176.117 -0.032 0.000 1.006 532 I CA -2.326 58.979 61.300 0.008 0.000 1.265 532 I CB 0.879 38.899 38.000 0.034 0.000 1.387 532 I HN 0.159 nan 8.210 nan 0.000 0.475 533 P HA 0.043 nan 4.420 nan 0.000 0.264 533 P C 0.854 178.117 177.300 -0.061 0.000 1.183 533 P CA 0.646 63.729 63.100 -0.029 0.000 0.763 533 P CB 0.594 32.296 31.700 0.003 0.000 0.807 534 G N 2.055 110.778 108.800 -0.129 0.000 2.225 534 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.254 534 G HA3 -0.227 3.716 3.960 -0.028 0.000 0.254 534 G C 0.056 174.573 174.900 -0.638 0.000 0.988 534 G CA -0.171 44.745 45.100 -0.307 0.000 0.625 534 G HN 0.505 nan 8.290 nan 0.000 0.527 535 I N 0.478 120.809 120.570 -0.398 0.000 2.509 535 I HA 0.486 4.639 4.170 -0.028 0.000 0.293 535 I C -0.617 175.316 176.117 -0.307 0.000 1.020 535 I CA -1.113 59.953 61.300 -0.390 0.000 1.088 535 I CB 2.064 39.900 38.000 -0.274 0.000 1.267 535 I HN -0.220 nan 8.210 nan 0.000 0.430 536 K N 6.805 126.984 120.400 -0.368 0.000 2.274 536 K HA 0.637 4.940 4.320 -0.028 0.000 0.262 536 K C -0.904 175.305 176.600 -0.651 0.000 0.961 536 K CA -0.471 55.498 56.287 -0.529 0.000 0.833 536 K CB 2.299 34.435 32.500 -0.607 0.000 1.102 536 K HN 0.521 nan 8.250 nan 0.000 0.436 537 I N 3.772 123.957 120.570 -0.642 0.000 2.382 537 I HA 0.354 4.507 4.170 -0.028 0.000 0.286 537 I C -0.856 174.991 176.117 -0.449 0.000 1.002 537 I CA -0.819 60.230 61.300 -0.417 0.000 1.135 537 I CB 0.729 38.612 38.000 -0.194 0.000 1.288 537 I HN 0.289 nan 8.210 nan 0.000 0.448 538 F N 4.177 124.139 119.950 0.020 0.000 2.493 538 F HA 0.394 4.904 4.527 -0.029 0.000 0.329 538 F C 0.316 176.143 175.800 0.045 0.000 1.126 538 F CA -0.698 57.342 58.000 0.066 0.000 0.937 538 F CB 1.575 40.588 39.000 0.022 0.000 1.146 538 F HN 0.402 nan 8.300 nan 0.000 0.442 539 Q N 3.873 123.821 119.800 0.248 0.000 2.279 539 Q HA 0.468 4.791 4.340 -0.028 0.000 0.256 539 Q C -0.709 175.327 176.000 0.061 0.000 0.937 539 Q CA -0.395 55.473 55.803 0.108 0.000 0.933 539 Q CB 0.863 29.644 28.738 0.071 0.000 1.189 539 Q HN 0.667 nan 8.270 nan 0.000 0.417 540 I N 4.569 125.088 120.570 -0.086 0.000 2.416 540 I HA 0.032 4.185 4.170 -0.028 0.000 0.288 540 I C 0.289 176.317 176.117 -0.148 0.000 1.051 540 I CA 0.179 61.376 61.300 -0.171 0.000 1.375 540 I CB 0.685 38.403 38.000 -0.470 0.000 1.407 540 I HN 0.786 nan 8.210 nan 0.000 0.516 541 N N 4.110 122.747 118.700 -0.105 0.000 2.171 541 N HA 0.383 5.106 4.740 -0.028 0.000 0.212 541 N C -0.213 175.210 175.510 -0.144 0.000 1.184 541 N CA -0.201 52.781 53.050 -0.114 0.000 0.888 541 N CB 0.964 39.391 38.487 -0.099 0.000 1.038 541 N HN 0.670 nan 8.380 nan 0.000 0.517 542 A N 0.651 123.376 122.820 -0.157 0.000 2.593 542 A HA 0.644 4.947 4.320 -0.028 0.000 0.290 542 A C -2.794 174.682 177.584 -0.180 0.000 1.126 542 A CA -1.325 50.602 52.037 -0.183 0.000 0.695 542 A CB 0.561 19.418 19.000 -0.239 0.000 1.290 542 A HN -0.188 nan 8.150 nan 0.000 0.414 543 P HA 0.147 nan 4.420 nan 0.000 0.267 543 P C 0.778 177.735 177.300 -0.571 0.000 1.200 543 P CA -0.035 62.810 63.100 -0.425 0.000 0.772 543 P CB 0.448 31.848 31.700 -0.500 0.000 0.855 544 I N 2.173 122.382 120.570 -0.602 0.000 2.614 544 I HA -0.263 3.890 4.170 -0.028 0.000 0.258 544 I C 1.329 177.296 176.117 -0.250 0.000 1.189 544 I CA 1.060 62.170 61.300 -0.316 0.000 1.462 544 I CB -0.073 37.845 38.000 -0.136 0.000 1.092 544 I HN 0.396 nan 8.210 nan 0.000 0.442 545 Y N -1.514 118.758 120.300 -0.047 0.000 2.439 545 Y HA -0.158 4.376 4.550 -0.027 0.000 0.292 545 Y C 1.920 177.697 175.900 -0.205 0.000 1.130 545 Y CA 0.507 58.526 58.100 -0.136 0.000 1.254 545 Y CB -1.631 36.716 38.460 -0.189 0.000 1.000 545 Y HN 0.092 nan 8.280 nan 0.000 0.554 546 Y N 1.186 121.455 120.300 -0.053 0.000 2.114 546 Y HA -0.143 4.389 4.550 -0.029 0.000 0.284 546 Y C 2.787 178.677 175.900 -0.016 0.000 1.143 546 Y CA 1.236 59.330 58.100 -0.010 0.000 1.135 546 Y CB -0.986 37.447 38.460 -0.045 0.000 0.980 546 Y HN 0.204 nan 8.280 nan 0.000 0.499 547 A N 0.193 123.073 122.820 0.100 0.000 1.940 547 A HA -0.253 4.050 4.320 -0.028 0.000 0.219 547 A C 2.178 179.732 177.584 -0.049 0.000 1.176 547 A CA 1.898 53.948 52.037 0.022 0.000 0.631 547 A CB -0.986 17.985 19.000 -0.048 0.000 0.814 547 A HN 0.632 nan 8.150 nan 0.000 0.446 548 N N -0.423 118.267 118.700 -0.015 0.000 2.188 548 N HA -0.153 4.570 4.740 -0.028 0.000 0.184 548 N C 2.022 177.554 175.510 0.037 0.000 1.018 548 N CA 1.478 54.535 53.050 0.011 0.000 0.858 548 N CB -0.089 38.427 38.487 0.048 0.000 0.989 548 N HN 0.432 nan 8.380 nan 0.000 0.426 549 S N 0.818 116.537 115.700 0.032 0.000 2.368 549 S HA -0.133 4.320 4.470 -0.028 0.000 0.225 549 S C 1.297 175.942 174.600 0.075 0.000 1.030 549 S CA 1.320 59.539 58.200 0.031 0.000 0.999 549 S CB -0.339 62.865 63.200 0.007 0.000 0.844 549 S HN 0.320 nan 8.310 nan 0.000 0.459 550 D N 0.974 121.411 120.400 0.062 0.000 2.149 550 D HA -0.085 4.538 4.640 -0.028 0.000 0.198 550 D C 1.866 178.142 176.300 -0.039 0.000 0.990 550 D CA 0.775 54.800 54.000 0.043 0.000 0.839 550 D CB -0.481 40.371 40.800 0.086 0.000 0.948 550 D HN 0.346 nan 8.370 nan 0.000 0.460 551 L N -0.060 121.109 121.223 -0.091 0.000 1.994 551 L HA -0.182 4.141 4.340 -0.028 0.000 0.208 551 L C 2.240 179.106 176.870 -0.005 0.000 1.071 551 L CA 1.594 56.370 54.840 -0.107 0.000 0.745 551 L CB -1.058 40.947 42.059 -0.090 0.000 0.892 551 L HN 0.056 nan 8.230 nan 0.000 0.431 552 Y N -0.319 119.941 120.300 -0.066 0.000 2.097 552 Y HA -0.331 4.202 4.550 -0.029 0.000 0.282 552 Y C 2.704 178.584 175.900 -0.033 0.000 1.152 552 Y CA 2.169 60.240 58.100 -0.047 0.000 1.136 552 Y CB -0.299 38.140 38.460 -0.036 0.000 0.975 552 Y HN 0.263 nan 8.280 nan 0.000 0.498 553 S N -0.312 115.534 115.700 0.242 0.000 2.368 553 S HA -0.289 4.164 4.470 -0.028 0.000 0.226 553 S C 2.149 176.778 174.600 0.048 0.000 1.044 553 S CA 2.006 60.295 58.200 0.148 0.000 1.062 553 S CB -0.816 62.454 63.200 0.117 0.000 0.931 553 S HN 0.724 nan 8.310 nan 0.000 0.440 554 S N 1.666 117.376 115.700 0.016 0.000 2.461 554 S HA 0.332 4.785 4.470 -0.028 0.000 0.228 554 S C 0.960 175.542 174.600 -0.031 0.000 1.005 554 S CA 0.397 58.598 58.200 0.002 0.000 0.942 554 S CB -0.461 62.747 63.200 0.012 0.000 0.776 554 S HN 0.539 nan 8.310 nan 0.000 0.514 639 I N 3.047 123.604 120.570 -0.021 0.000 2.377 639 I HA 0.249 4.402 4.170 -0.028 0.000 0.293 639 I C 1.416 177.492 176.117 -0.068 0.000 0.987 639 I CA -0.360 60.873 61.300 -0.111 0.000 1.185 639 I CB 1.374 39.311 38.000 -0.106 0.000 1.341 639 I HN 0.483 nan 8.210 nan 0.000 0.455 640 H N 2.406 121.447 119.070 -0.048 0.000 2.582 640 H HA 0.283 4.822 4.556 -0.027 0.000 0.269 640 H C -0.121 175.154 175.328 -0.089 0.000 0.962 640 H CA 0.010 56.034 56.048 -0.041 0.000 1.230 640 H CB 0.335 30.073 29.762 -0.041 0.000 1.445 640 H HN 0.403 nan 8.280 nan 0.000 0.528 641 T N 1.167 115.552 114.554 -0.281 0.000 2.952 641 T HA 0.502 4.835 4.350 -0.028 0.000 0.305 641 T C -1.210 173.284 174.700 -0.344 0.000 1.064 641 T CA -0.788 61.147 62.100 -0.275 0.000 1.008 641 T CB 2.694 71.410 68.868 -0.252 0.000 1.078 641 T HN 0.028 nan 8.240 nan 0.000 0.459 642 V N 4.033 123.746 119.914 -0.336 0.000 2.417 642 V HA 0.529 4.632 4.120 -0.028 0.000 0.291 642 V C -0.341 175.657 176.094 -0.161 0.000 1.024 642 V CA -0.749 61.375 62.300 -0.292 0.000 0.861 642 V CB 1.356 32.964 31.823 -0.358 0.000 0.985 642 V HN 0.768 nan 8.190 nan 0.000 0.436 643 I N 5.951 126.442 120.570 -0.132 0.000 2.339 643 I HA 0.407 4.560 4.170 -0.028 0.000 0.290 643 I C -0.511 175.653 176.117 0.077 0.000 0.994 643 I CA -0.379 60.922 61.300 0.003 0.000 1.191 643 I CB 1.437 39.398 38.000 -0.064 0.000 1.343 643 I HN 0.335 nan 8.210 nan 0.000 0.458 644 L N 5.595 126.947 121.223 0.216 0.000 2.265 644 L HA 0.322 4.645 4.340 -0.028 0.000 0.289 644 L C -0.298 176.764 176.870 0.320 0.000 1.033 644 L CA -0.559 54.454 54.840 0.288 0.000 0.814 644 L CB 1.091 43.417 42.059 0.446 0.000 1.203 644 L HN 0.539 nan 8.230 nan 0.000 0.423 645 D N 2.710 123.214 120.400 0.174 0.000 2.316 645 D HA 0.123 4.746 4.640 -0.028 0.000 0.245 645 D C 0.061 176.422 176.300 0.101 0.000 1.171 645 D CA -0.084 54.007 54.000 0.151 0.000 0.856 645 D CB 0.748 41.588 40.800 0.066 0.000 1.090 645 D HN 0.221 nan 8.370 nan 0.000 0.476 646 F N 1.724 121.688 119.950 0.024 0.000 2.645 646 F HA 0.060 4.570 4.527 -0.028 0.000 0.300 646 F C 2.385 178.186 175.800 0.001 0.000 1.115 646 F CA 0.122 58.127 58.000 0.007 0.000 1.355 646 F CB -0.175 38.828 39.000 0.005 0.000 1.026 646 F HN 0.451 nan 8.300 nan 0.000 0.536 647 T N -2.744 111.878 114.554 0.114 0.000 2.849 647 T HA -0.243 4.090 4.350 -0.028 0.000 0.270 647 T C 1.542 176.265 174.700 0.038 0.000 1.066 647 T CA 1.312 63.453 62.100 0.069 0.000 1.130 647 T CB -0.213 68.677 68.868 0.037 0.000 0.864 647 T HN 0.391 nan 8.240 nan 0.000 0.481 648 Q N 0.551 120.349 119.800 -0.004 0.000 2.403 648 Q HA 0.239 4.562 4.340 -0.028 0.000 0.203 648 Q C -0.076 175.897 176.000 -0.045 0.000 0.932 648 Q CA -0.058 55.727 55.803 -0.030 0.000 0.945 648 Q CB 0.423 29.125 28.738 -0.061 0.000 1.045 648 Q HN 0.421 nan 8.270 nan 0.000 0.511 649 V N 2.302 122.200 119.914 -0.027 0.000 2.432 649 V HA 0.078 4.181 4.120 -0.028 0.000 0.275 649 V C 0.680 176.786 176.094 0.020 0.000 1.043 649 V CA -0.251 62.023 62.300 -0.043 0.000 0.925 649 V CB 1.330 33.161 31.823 0.013 0.000 0.985 649 V HN 0.272 nan 8.190 nan 0.000 0.466 650 N N 3.477 122.158 118.700 -0.032 0.000 2.368 650 N HA 0.188 4.911 4.740 -0.028 0.000 0.178 650 N C -0.126 175.509 175.510 0.209 0.000 1.076 650 N CA 0.616 53.722 53.050 0.093 0.000 0.889 650 N CB 0.885 39.461 38.487 0.148 0.000 1.040 650 N HN 0.726 nan 8.380 nan 0.000 0.463 651 F N -1.586 118.409 119.950 0.076 0.000 2.773 651 F HA 0.629 5.140 4.527 -0.027 0.000 0.314 651 F C -1.631 174.222 175.800 0.089 0.000 1.160 651 F CA -1.358 56.687 58.000 0.076 0.000 0.920 651 F CB 0.883 39.920 39.000 0.061 0.000 1.323 651 F HN -0.401 nan 8.300 nan 0.000 0.457 652 M N 2.554 122.341 119.600 0.311 0.000 2.326 652 M HA 0.306 4.769 4.480 -0.028 0.000 0.306 652 M C -1.358 175.161 176.300 0.366 0.000 1.054 652 M CA -0.608 54.814 55.300 0.203 0.000 0.922 652 M CB 1.699 34.376 32.600 0.128 0.000 1.632 652 M HN 0.860 nan 8.290 nan 0.000 0.436 653 D N 0.831 121.432 120.400 0.334 0.000 2.388 653 D HA 0.372 4.995 4.640 -0.028 0.000 0.254 653 D C 0.899 177.319 176.300 0.200 0.000 1.111 653 D CA -0.494 53.691 54.000 0.308 0.000 0.993 653 D CB 0.505 41.513 40.800 0.346 0.000 1.118 653 D HN 0.544 nan 8.370 nan 0.000 0.502 654 S N -0.310 115.478 115.700 0.147 0.000 2.368 654 S HA -0.179 4.274 4.470 -0.028 0.000 0.225 654 S C 1.989 176.651 174.600 0.102 0.000 1.030 654 S CA 1.014 59.277 58.200 0.106 0.000 0.999 654 S CB -0.935 62.308 63.200 0.072 0.000 0.844 654 S HN 0.386 nan 8.310 nan 0.000 0.459 655 V N 2.591 122.561 119.914 0.093 0.000 2.332 655 V HA -0.101 4.002 4.120 -0.028 0.000 0.248 655 V C 2.888 179.086 176.094 0.174 0.000 1.055 655 V CA 1.931 64.269 62.300 0.065 0.000 1.038 655 V CB -1.715 30.062 31.823 -0.077 0.000 0.651 655 V HN 0.652 nan 8.190 nan 0.000 0.450 656 G N -0.369 108.607 108.800 0.293 0.000 2.418 656 G HA2 -0.191 3.752 3.960 -0.028 0.000 0.217 656 G HA3 -0.191 3.752 3.960 -0.028 0.000 0.217 656 G C 1.652 176.657 174.900 0.175 0.000 1.158 656 G CA 1.189 46.466 45.100 0.295 0.000 0.771 656 G HN 0.395 nan 8.290 nan 0.000 0.545 657 V N 0.779 120.777 119.914 0.140 0.000 2.358 657 V HA -0.134 3.969 4.120 -0.028 0.000 0.246 657 V C 2.654 178.841 176.094 0.155 0.000 1.047 657 V CA 2.170 64.533 62.300 0.105 0.000 1.035 657 V CB -0.357 31.516 31.823 0.083 0.000 0.658 657 V HN 0.433 nan 8.190 nan 0.000 0.452 658 K N -0.170 120.308 120.400 0.129 0.000 2.097 658 K HA -0.184 4.119 4.320 -0.028 0.000 0.206 658 K C 2.177 178.847 176.600 0.117 0.000 1.049 658 K CA 1.921 58.273 56.287 0.109 0.000 0.933 658 K CB -0.247 32.295 32.500 0.069 0.000 0.717 658 K HN 0.495 nan 8.250 nan 0.000 0.442 659 T N 1.966 116.599 114.554 0.132 0.000 2.708 659 T HA -0.163 4.170 4.350 -0.028 0.000 0.266 659 T C 1.702 176.493 174.700 0.152 0.000 1.037 659 T CA 1.318 63.498 62.100 0.134 0.000 1.146 659 T CB -0.229 68.741 68.868 0.170 0.000 0.865 659 T HN 0.165 nan 8.240 nan 0.000 0.435 660 L N 1.423 122.754 121.223 0.179 0.000 2.042 660 L HA 0.016 4.339 4.340 -0.028 0.000 0.210 660 L C 2.599 179.655 176.870 0.310 0.000 1.076 660 L CA 1.910 56.886 54.840 0.226 0.000 0.749 660 L CB -0.974 41.188 42.059 0.171 0.000 0.893 660 L HN 0.237 nan 8.230 nan 0.000 0.432 661 A N -0.724 122.291 122.820 0.326 0.000 1.933 661 A HA -0.083 4.220 4.320 -0.028 0.000 0.218 661 A C 2.318 179.967 177.584 0.108 0.000 1.175 661 A CA 1.536 53.712 52.037 0.232 0.000 0.628 661 A CB -1.490 17.582 19.000 0.119 0.000 0.814 661 A HN 0.534 nan 8.150 nan 0.000 0.444 662 G N -0.208 108.653 108.800 0.103 0.000 2.421 662 G HA2 -0.101 3.843 3.960 -0.028 0.000 0.217 662 G HA3 -0.101 3.843 3.960 -0.028 0.000 0.217 662 G C 1.498 176.441 174.900 0.072 0.000 1.143 662 G CA 0.978 46.114 45.100 0.061 0.000 0.784 662 G HN 0.478 nan 8.290 nan 0.000 0.541 663 I N 0.370 121.018 120.570 0.129 0.000 2.179 663 I HA -0.151 4.002 4.170 -0.028 0.000 0.242 663 I C 2.753 179.012 176.117 0.237 0.000 1.088 663 I CA 0.532 61.935 61.300 0.172 0.000 1.357 663 I CB -0.260 37.882 38.000 0.237 0.000 1.051 663 I HN 0.010 nan 8.210 nan 0.000 0.409 664 V N 1.006 121.057 119.914 0.229 0.000 2.343 664 V HA -0.315 3.788 4.120 -0.028 0.000 0.247 664 V C 2.534 178.693 176.094 0.109 0.000 1.051 664 V CA 1.971 64.395 62.300 0.206 0.000 1.036 664 V CB -0.684 31.262 31.823 0.204 0.000 0.654 664 V HN 0.414 nan 8.190 nan 0.000 0.451 665 K N 0.128 120.555 120.400 0.045 0.000 2.002 665 K HA -0.235 4.068 4.320 -0.028 0.000 0.209 665 K C 2.127 178.725 176.600 -0.003 0.000 1.048 665 K CA 2.065 58.349 56.287 -0.005 0.000 0.930 665 K CB -0.141 32.342 32.500 -0.027 0.000 0.714 665 K HN 0.580 nan 8.250 nan 0.000 0.438 666 E N -0.781 119.409 120.200 -0.015 0.000 2.106 666 E HA -0.179 4.154 4.350 -0.028 0.000 0.192 666 E C 1.969 178.508 176.600 -0.101 0.000 0.984 666 E CA 1.228 57.576 56.400 -0.086 0.000 0.806 666 E CB -0.113 29.498 29.700 -0.148 0.000 0.750 666 E HN 0.414 nan 8.360 nan 0.000 0.458 667 Y N 0.516 120.814 120.300 -0.003 0.000 2.200 667 Y HA -0.129 4.404 4.550 -0.028 0.000 0.290 667 Y C 2.641 178.520 175.900 -0.035 0.000 1.137 667 Y CA 0.887 58.983 58.100 -0.007 0.000 1.163 667 Y CB -0.305 38.165 38.460 0.016 0.000 0.988 667 Y HN 0.115 nan 8.280 nan 0.000 0.518 668 G N -0.458 108.401 108.800 0.098 0.000 2.432 668 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.219 668 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.219 668 G C 1.108 175.986 174.900 -0.036 0.000 1.135 668 G CA 1.238 46.317 45.100 -0.035 0.000 0.767 668 G HN 0.284 nan 8.290 nan 0.000 0.550 669 D N -0.016 120.373 120.400 -0.019 0.000 2.312 669 D HA -0.066 4.557 4.640 -0.028 0.000 0.211 669 D C 2.474 178.767 176.300 -0.012 0.000 0.964 669 D CA 0.981 54.966 54.000 -0.025 0.000 0.877 669 D CB 0.156 40.937 40.800 -0.033 0.000 0.924 669 D HN 0.394 nan 8.370 nan 0.000 0.515 670 V N -3.529 116.391 119.914 0.009 0.000 3.249 670 V HA 0.556 4.659 4.120 -0.028 0.000 0.338 670 V C 1.293 177.417 176.094 0.050 0.000 1.363 670 V CA 0.267 62.584 62.300 0.028 0.000 1.205 670 V CB 0.004 31.845 31.823 0.030 0.000 1.164 670 V HN 0.146 nan 8.190 nan 0.000 0.458 671 G N 0.997 109.815 108.800 0.031 0.000 2.159 671 G HA2 -0.249 3.694 3.960 -0.028 0.000 0.256 671 G HA3 -0.249 3.694 3.960 -0.028 0.000 0.256 671 G C -0.054 174.902 174.900 0.094 0.000 0.977 671 G CA 0.410 45.535 45.100 0.042 0.000 0.652 671 G HN 0.632 nan 8.290 nan 0.000 0.531 672 I N 0.725 121.356 120.570 0.102 0.000 2.315 672 I HA 0.396 4.549 4.170 -0.028 0.000 0.291 672 I C 0.273 176.434 176.117 0.074 0.000 1.006 672 I CA -1.069 60.307 61.300 0.127 0.000 1.265 672 I CB 0.765 38.855 38.000 0.151 0.000 1.387 672 I HN 0.058 nan 8.210 nan 0.000 0.475 673 Y N 5.116 125.357 120.300 -0.097 0.000 2.304 673 Y HA 0.314 4.847 4.550 -0.029 0.000 0.328 673 Y C 0.213 175.955 175.900 -0.263 0.000 1.123 673 Y CA -0.574 57.434 58.100 -0.152 0.000 1.218 673 Y CB 1.335 39.605 38.460 -0.317 0.000 1.207 673 Y HN 0.201 nan 8.280 nan 0.000 0.495 674 V N 5.156 125.102 119.914 0.054 0.000 2.350 674 V HA 0.203 4.306 4.120 -0.028 0.000 0.276 674 V C -0.718 175.561 176.094 0.308 0.000 1.028 674 V CA -0.939 61.404 62.300 0.070 0.000 0.860 674 V CB 0.087 31.998 31.823 0.147 0.000 0.990 674 V HN 0.494 nan 8.190 nan 0.000 0.453 675 Y N 4.494 124.914 120.300 0.200 0.000 2.419 675 Y HA 0.642 5.175 4.550 -0.029 0.000 0.328 675 Y C 0.161 176.204 175.900 0.239 0.000 1.162 675 Y CA -1.856 56.410 58.100 0.276 0.000 1.174 675 Y CB 1.580 40.169 38.460 0.216 0.000 1.228 675 Y HN 0.401 nan 8.280 nan 0.000 0.473 676 L N 2.815 124.276 121.223 0.395 0.000 2.298 676 L HA 0.749 5.072 4.340 -0.028 0.000 0.284 676 L C -0.219 176.777 176.870 0.210 0.000 1.013 676 L CA -0.977 53.982 54.840 0.198 0.000 0.824 676 L CB 1.086 43.069 42.059 -0.128 0.000 1.221 676 L HN 0.639 nan 8.230 nan 0.000 0.418 677 A N 1.980 124.946 122.820 0.243 0.000 2.304 677 A HA 0.706 5.009 4.320 -0.028 0.000 0.323 677 A C 0.852 178.527 177.584 0.151 0.000 1.195 677 A CA 0.165 52.310 52.037 0.180 0.000 0.826 677 A CB 1.224 20.285 19.000 0.101 0.000 1.184 677 A HN 1.037 nan 8.150 nan 0.000 0.496 678 G N 0.779 109.630 108.800 0.086 0.000 2.160 678 G HA2 -0.213 3.730 3.960 -0.028 0.000 0.244 678 G HA3 -0.213 3.730 3.960 -0.028 0.000 0.244 678 G C 0.274 175.251 174.900 0.128 0.000 1.022 678 G CA 0.052 45.188 45.100 0.059 0.000 0.741 678 G HN 1.072 nan 8.290 nan 0.000 0.508 679 C N 1.787 121.144 119.300 0.096 0.000 2.637 679 C HA 0.628 5.071 4.460 -0.028 0.000 0.418 679 C C 1.647 176.690 174.990 0.088 0.000 1.319 679 C CA 0.087 59.142 59.018 0.062 0.000 1.949 679 C CB 0.257 27.945 27.740 -0.086 0.000 2.639 679 C HN 1.023 nan 8.230 nan 0.000 0.594 680 S N 2.824 118.584 115.700 0.100 0.000 2.624 680 S HA 0.429 4.882 4.470 -0.028 0.000 0.263 680 S C 1.064 175.707 174.600 0.072 0.000 1.287 680 S CA -0.010 58.247 58.200 0.095 0.000 0.990 680 S CB 0.767 64.027 63.200 0.100 0.000 0.950 680 S HN 0.940 nan 8.310 nan 0.000 0.561 681 A N 0.314 123.171 122.820 0.061 0.000 1.933 681 A HA -0.109 4.194 4.320 -0.028 0.000 0.218 681 A C 2.261 179.880 177.584 0.058 0.000 1.175 681 A CA 1.915 53.978 52.037 0.044 0.000 0.628 681 A CB -1.267 17.752 19.000 0.031 0.000 0.814 681 A HN 0.888 nan 8.150 nan 0.000 0.444 682 Q N 0.005 119.850 119.800 0.075 0.000 2.050 682 Q HA -0.118 4.205 4.340 -0.028 0.000 0.202 682 Q C 1.861 177.928 176.000 0.111 0.000 0.980 682 Q CA 2.284 58.144 55.803 0.095 0.000 0.840 682 Q CB -0.648 28.161 28.738 0.118 0.000 0.898 682 Q HN 0.330 nan 8.270 nan 0.000 0.424 683 V N -0.528 119.452 119.914 0.109 0.000 2.343 683 V HA -0.234 3.869 4.120 -0.028 0.000 0.247 683 V C 2.263 178.390 176.094 0.055 0.000 1.051 683 V CA 1.639 63.994 62.300 0.092 0.000 1.036 683 V CB -0.544 31.330 31.823 0.085 0.000 0.654 683 V HN 0.269 nan 8.190 nan 0.000 0.451 684 V N 0.562 120.512 119.914 0.060 0.000 2.407 684 V HA -0.220 3.883 4.120 -0.028 0.000 0.248 684 V C 2.325 178.510 176.094 0.153 0.000 1.055 684 V CA 1.925 64.293 62.300 0.112 0.000 1.049 684 V CB -0.877 30.983 31.823 0.062 0.000 0.662 684 V HN 0.566 nan 8.190 nan 0.000 0.455 685 N N 0.531 119.293 118.700 0.103 0.000 2.104 685 N HA -0.165 4.558 4.740 -0.028 0.000 0.190 685 N C 1.536 177.116 175.510 0.117 0.000 1.024 685 N CA 1.698 54.809 53.050 0.102 0.000 0.853 685 N CB -0.456 38.075 38.487 0.074 0.000 1.008 685 N HN 0.484 nan 8.380 nan 0.000 0.424 686 D N 0.665 121.132 120.400 0.112 0.000 2.117 686 D HA -0.062 4.561 4.640 -0.028 0.000 0.197 686 D C 2.203 178.556 176.300 0.087 0.000 0.987 686 D CA 0.441 54.508 54.000 0.111 0.000 0.829 686 D CB -0.345 40.544 40.800 0.148 0.000 0.961 686 D HN 0.228 nan 8.370 nan 0.000 0.460 687 L N 0.652 121.905 121.223 0.049 0.000 2.017 687 L HA -0.174 4.149 4.340 -0.028 0.000 0.208 687 L C 2.531 179.472 176.870 0.118 0.000 1.073 687 L CA 1.251 56.065 54.840 -0.044 0.000 0.745 687 L CB -0.661 41.262 42.059 -0.226 0.000 0.894 687 L HN 0.041 nan 8.230 nan 0.000 0.432 688 T N -0.820 113.905 114.554 0.286 0.000 2.708 688 T HA -0.179 4.154 4.350 -0.028 0.000 0.266 688 T C 2.066 176.881 174.700 0.191 0.000 1.037 688 T CA 1.707 64.019 62.100 0.353 0.000 1.146 688 T CB -0.280 68.771 68.868 0.305 0.000 0.865 688 T HN 0.540 nan 8.240 nan 0.000 0.435 689 S N 1.705 117.488 115.700 0.138 0.000 2.442 689 S HA -0.058 4.396 4.470 -0.028 0.000 0.236 689 S C 1.362 176.015 174.600 0.089 0.000 1.007 689 S CA 1.035 59.295 58.200 0.099 0.000 0.965 689 S CB -0.543 62.704 63.200 0.079 0.000 0.773 689 S HN 0.519 nan 8.310 nan 0.000 0.504 690 N N 1.056 119.813 118.700 0.096 0.000 2.279 690 N HA 0.359 5.082 4.740 -0.028 0.000 0.226 690 N C -0.225 175.338 175.510 0.087 0.000 1.126 690 N CA -0.313 52.788 53.050 0.085 0.000 0.846 690 N CB 0.092 38.632 38.487 0.087 0.000 1.050 690 N HN 0.276 nan 8.380 nan 0.000 0.502 691 R N -1.601 118.954 120.500 0.092 0.000 3.951 691 R HA -0.241 4.082 4.340 -0.028 0.000 0.352 691 R C 0.427 176.745 176.300 0.029 0.000 1.178 691 R CA 0.376 56.518 56.100 0.069 0.000 0.949 691 R CB -2.417 27.907 30.300 0.041 0.000 1.452 691 R HN 0.306 nan 8.270 nan 0.000 0.540 692 F N 0.416 120.255 119.950 -0.185 0.000 2.202 692 F HA -0.095 4.414 4.527 -0.029 0.000 0.301 692 F C 1.345 176.860 175.800 -0.475 0.000 1.082 692 F CA 1.564 59.329 58.000 -0.392 0.000 1.313 692 F CB 0.051 38.656 39.000 -0.658 0.000 1.024 692 F HN 0.055 nan 8.300 nan 0.000 0.495 693 F N 0.044 120.058 119.950 0.108 0.000 2.668 693 F HA 0.208 4.718 4.527 -0.029 0.000 0.297 693 F C 1.694 177.485 175.800 -0.015 0.000 1.124 693 F CA -0.236 57.776 58.000 0.020 0.000 1.353 693 F CB -0.819 38.235 39.000 0.089 0.000 0.992 693 F HN -0.097 nan 8.300 nan 0.000 0.524 694 E N 1.261 121.493 120.200 0.054 0.000 2.114 694 E HA -0.252 4.081 4.350 -0.028 0.000 0.199 694 E C 0.913 177.530 176.600 0.028 0.000 1.008 694 E CA 1.106 57.527 56.400 0.035 0.000 0.810 694 E CB -0.137 29.557 29.700 -0.010 0.000 0.739 694 E HN 0.160 nan 8.360 nan 0.000 0.456 695 N N -0.010 118.687 118.700 -0.005 0.000 2.408 695 N HA 0.066 4.789 4.740 -0.028 0.000 0.257 695 N C -2.133 173.416 175.510 0.065 0.000 1.064 695 N CA -1.957 51.098 53.050 0.008 0.000 0.952 695 N CB 1.285 39.753 38.487 -0.032 0.000 1.093 695 N HN -0.078 nan 8.380 nan 0.000 0.490 696 P HA -0.008 nan 4.420 nan 0.000 0.226 696 P C 0.780 178.122 177.300 0.069 0.000 1.153 696 P CA 0.521 63.667 63.100 0.077 0.000 0.777 696 P CB 0.118 31.835 31.700 0.028 0.000 0.794 697 A N 0.012 122.866 122.820 0.056 0.000 2.032 697 A HA -0.169 4.134 4.320 -0.028 0.000 0.221 697 A C 1.956 179.604 177.584 0.106 0.000 1.165 697 A CA 1.361 53.435 52.037 0.061 0.000 0.645 697 A CB -1.573 17.455 19.000 0.047 0.000 0.807 697 A HN 0.127 nan 8.150 nan 0.000 0.453 698 L N -0.430 120.880 121.223 0.146 0.000 2.465 698 L HA -0.069 4.254 4.340 -0.028 0.000 0.224 698 L C 2.133 179.265 176.870 0.437 0.000 1.145 698 L CA 1.344 56.319 54.840 0.226 0.000 0.834 698 L CB -0.318 41.749 42.059 0.014 0.000 0.944 698 L HN 0.316 nan 8.230 nan 0.000 0.451 699 K N -0.420 120.141 120.400 0.267 0.000 2.280 699 K HA -0.143 4.160 4.320 -0.028 0.000 0.202 699 K C 1.482 178.059 176.600 -0.038 0.000 1.047 699 K CA 0.699 56.968 56.287 -0.031 0.000 0.942 699 K CB -0.007 32.348 32.500 -0.242 0.000 0.739 699 K HN 0.240 nan 8.250 nan 0.000 0.457 700 E N 0.723 120.934 120.200 0.019 0.000 2.418 700 E HA -0.075 4.258 4.350 -0.028 0.000 0.197 700 E C 1.562 178.127 176.600 -0.058 0.000 1.026 700 E CA 0.621 56.993 56.400 -0.046 0.000 0.862 700 E CB 0.001 29.742 29.700 0.068 0.000 0.799 700 E HN 0.369 nan 8.360 nan 0.000 0.518 701 L N 0.048 121.347 121.223 0.128 0.000 2.554 701 L HA 0.105 4.428 4.340 -0.028 0.000 0.226 701 L C 0.810 177.725 176.870 0.074 0.000 1.137 701 L CA 0.025 55.032 54.840 0.278 0.000 0.863 701 L CB -0.033 42.309 42.059 0.472 0.000 0.985 701 L HN -0.045 nan 8.230 nan 0.000 0.451 702 L N -0.010 121.103 121.223 -0.184 0.000 2.326 702 L HA 0.362 4.685 4.340 -0.028 0.000 0.278 702 L C -0.834 175.667 176.870 -0.617 0.000 1.092 702 L CA -0.057 54.663 54.840 -0.198 0.000 0.810 702 L CB 0.904 42.886 42.059 -0.129 0.000 1.153 702 L HN -0.129 nan 8.230 nan 0.000 0.439 703 F N -0.297 119.619 119.950 -0.058 0.000 2.588 703 F HA 0.240 4.752 4.527 -0.026 0.000 0.310 703 F C 0.781 176.599 175.800 0.030 0.000 1.082 703 F CA -0.679 57.289 58.000 -0.053 0.000 0.929 703 F CB 1.428 40.358 39.000 -0.116 0.000 1.254 703 F HN 0.433 nan 8.300 nan 0.000 0.455 704 H N 0.669 119.818 119.070 0.133 0.000 2.363 704 H HA 0.070 4.610 4.556 -0.027 0.000 0.301 704 H C 0.530 175.922 175.328 0.107 0.000 1.074 704 H CA 1.491 57.592 56.048 0.089 0.000 1.354 704 H CB 0.308 30.104 29.762 0.057 0.000 1.397 704 H HN 0.412 nan 8.280 nan 0.000 0.516 705 S N -1.654 114.039 115.700 -0.011 0.000 2.638 705 S HA 0.296 4.750 4.470 -0.028 0.000 0.302 705 S C 1.266 175.839 174.600 -0.046 0.000 1.096 705 S CA -0.533 57.611 58.200 -0.093 0.000 0.953 705 S CB 1.225 64.408 63.200 -0.028 0.000 1.107 705 S HN 0.227 nan 8.310 nan 0.000 0.503 706 I N 0.440 120.941 120.570 -0.116 0.000 2.208 706 I HA -0.186 3.967 4.170 -0.028 0.000 0.245 706 I C 2.618 178.513 176.117 -0.370 0.000 1.097 706 I CA 1.800 62.922 61.300 -0.297 0.000 1.363 706 I CB -0.516 37.181 38.000 -0.506 0.000 1.051 706 I HN 0.857 nan 8.210 nan 0.000 0.413 707 H N 1.196 120.104 119.070 -0.270 0.000 2.353 707 H HA -0.191 4.347 4.556 -0.030 0.000 0.300 707 H C 1.803 177.073 175.328 -0.096 0.000 1.090 707 H CA 1.876 57.877 56.048 -0.078 0.000 1.327 707 H CB -0.117 29.753 29.762 0.181 0.000 1.383 707 H HN 0.253 nan 8.280 nan 0.000 0.508 708 D N -0.166 120.212 120.400 -0.037 0.000 2.144 708 D HA -0.131 4.492 4.640 -0.028 0.000 0.199 708 D C 2.187 178.227 176.300 -0.433 0.000 0.984 708 D CA 1.283 55.247 54.000 -0.060 0.000 0.834 708 D CB -0.522 40.390 40.800 0.187 0.000 0.955 708 D HN 0.536 nan 8.370 nan 0.000 0.465 709 A N 0.618 123.050 122.820 -0.647 0.000 1.898 709 A HA -0.110 4.193 4.320 -0.028 0.000 0.216 709 A C 2.550 179.750 177.584 -0.640 0.000 1.181 709 A CA 1.019 52.310 52.037 -1.242 0.000 0.620 709 A CB -0.685 17.972 19.000 -0.571 0.000 0.819 709 A HN 0.135 nan 8.150 nan 0.000 0.442 710 V N 0.303 119.964 119.914 -0.421 0.000 2.295 710 V HA -0.268 3.835 4.120 -0.028 0.000 0.246 710 V C 2.563 178.499 176.094 -0.263 0.000 1.049 710 V CA 2.020 64.156 62.300 -0.272 0.000 1.024 710 V CB -0.756 30.932 31.823 -0.225 0.000 0.648 710 V HN 0.577 nan 8.190 nan 0.000 0.447 711 L N 0.311 121.321 121.223 -0.355 0.000 2.083 711 L HA -0.071 4.252 4.340 -0.028 0.000 0.209 711 L C 2.582 179.350 176.870 -0.170 0.000 1.083 711 L CA 1.611 56.306 54.840 -0.241 0.000 0.752 711 L CB -1.100 40.826 42.059 -0.222 0.000 0.899 711 L HN 0.492 nan 8.230 nan 0.000 0.433 712 G N -0.424 108.214 108.800 -0.270 0.000 2.471 712 G HA2 -0.228 3.715 3.960 -0.028 0.000 0.219 712 G HA3 -0.228 3.715 3.960 -0.028 0.000 0.219 712 G C 1.718 176.598 174.900 -0.035 0.000 1.125 712 G CA 0.873 45.877 45.100 -0.160 0.000 0.775 712 G HN 0.505 nan 8.290 nan 0.000 0.548 713 S N -0.550 115.145 115.700 -0.009 0.000 2.522 713 S HA -0.011 4.442 4.470 -0.028 0.000 0.227 713 S C 1.990 176.527 174.600 -0.104 0.000 0.986 713 S CA 1.076 59.293 58.200 0.029 0.000 0.929 713 S CB 0.005 63.243 63.200 0.063 0.000 0.769 713 S HN 0.502 nan 8.310 nan 0.000 0.529 714 Q N 0.618 120.363 119.800 -0.093 0.000 2.046 714 Q HA 0.016 4.339 4.340 -0.028 0.000 0.200 714 Q C -0.446 175.478 176.000 -0.128 0.000 0.975 714 Q CA 1.155 56.890 55.803 -0.113 0.000 0.836 714 Q CB 0.187 28.881 28.738 -0.074 0.000 0.896 714 Q HN 0.507 nan 8.270 nan 0.000 0.428 715 V N 1.471 121.330 119.914 -0.092 0.000 2.668 715 V HA 0.500 4.603 4.120 -0.028 0.000 0.304 715 V C -0.806 175.249 176.094 -0.064 0.000 1.071 715 V CA -0.868 61.386 62.300 -0.077 0.000 0.894 715 V CB 1.730 33.526 31.823 -0.045 0.000 1.008 715 V HN 0.436 nan 8.190 nan 0.000 0.425 716 R N 1.930 122.388 120.500 -0.070 0.000 2.752 716 R HA 0.487 4.810 4.340 -0.028 0.000 0.277 716 R C -1.036 175.272 176.300 0.014 0.000 1.024 716 R CA -0.979 55.094 56.100 -0.044 0.000 0.866 716 R CB 1.688 31.892 30.300 -0.160 0.000 1.278 716 R HN 0.536 nan 8.270 nan 0.000 0.473 717 E N 0.570 120.827 120.200 0.094 0.000 2.417 717 E HA 0.234 4.567 4.350 -0.028 0.000 0.261 717 E C -0.259 176.456 176.600 0.191 0.000 1.000 717 E CA 0.250 56.728 56.400 0.130 0.000 0.919 717 E CB 0.933 30.724 29.700 0.151 0.000 0.955 717 E HN 0.517 nan 8.360 nan 0.000 0.455 718 A N 0.000 122.894 122.820 0.124 0.000 2.254 718 A HA 0.000 4.303 4.320 -0.028 0.000 0.244 718 A CA 0.000 52.114 52.037 0.128 0.000 0.836 718 A CB 0.000 19.039 19.000 0.066 0.000 0.831 718 A HN 0.000 nan 8.150 nan 0.000 0.486