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 2cm5_1_A DATA FIRST_RESID 525 DATA SEQUENCE ALYEEEXXXX XXXIEERGKI LVSLXYSTQQ GGLIVGIIRC VHLAAXDANG DATA SEQUENCE YSDPFVKLWL KPDXXXKAKH KTQIKKKTLN PEFNEEFFYD IKHSDLAKKS DATA SEQUENCE LDISVWDYDI GKSNDYIGGC QLGISAKGER LKHWYECLKN KDKKIERWHQ DATA SEQUENCE LQN 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 525 A HA 0.000 nan 4.320 nan 0.000 0.244 525 A C 0.000 177.337 177.584 -0.412 0.000 1.274 525 A CA 0.000 51.903 52.037 -0.224 0.000 0.836 525 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 526 L N 0.102 121.118 121.223 -0.345 0.000 3.168 526 L HA 0.346 4.686 4.340 -0.000 0.000 0.277 526 L C -0.159 176.606 176.870 -0.175 0.000 1.308 526 L CA -0.518 54.104 54.840 -0.364 0.000 0.976 526 L CB -0.093 41.893 42.059 -0.122 0.000 1.383 526 L HN 0.381 nan 8.230 nan 0.000 0.572 527 Y N -1.814 118.493 120.300 0.013 0.000 4.272 527 Y HA -0.293 4.257 4.550 -0.000 0.000 0.232 527 Y C 1.480 177.391 175.900 0.018 0.000 1.149 527 Y CA 0.395 58.504 58.100 0.014 0.000 1.961 527 Y CB -2.348 36.119 38.460 0.013 0.000 1.611 527 Y HN 0.307 nan 8.280 nan 0.000 0.682 528 E N 0.540 120.784 120.200 0.074 0.000 2.204 528 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 528 E C 1.377 178.022 176.600 0.073 0.000 0.990 528 E CA 1.479 57.918 56.400 0.065 0.000 0.821 528 E CB -0.044 29.674 29.700 0.030 0.000 0.750 528 E HN 0.626 nan 8.360 nan 0.000 0.477 529 E N 0.387 120.631 120.200 0.072 0.000 2.444 529 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 529 E C -0.055 176.596 176.600 0.085 0.000 1.041 529 E CA -0.015 56.428 56.400 0.071 0.000 0.883 529 E CB 0.328 30.055 29.700 0.044 0.000 1.024 529 E HN 0.327 nan 8.360 nan 0.000 0.470 539 E N 1.821 122.013 120.200 -0.012 0.000 2.047 539 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 539 E C 0.997 177.594 176.600 -0.005 0.000 0.987 539 E CA 1.711 58.107 56.400 -0.006 0.000 0.799 539 E CB 0.380 30.079 29.700 -0.001 0.000 0.752 539 E HN 0.754 nan 8.360 nan 0.000 0.449 540 E N 0.693 120.894 120.200 0.001 0.000 2.220 540 E HA -0.026 4.324 4.350 -0.000 0.000 0.272 540 E C 0.133 176.728 176.600 -0.010 0.000 1.099 540 E CA 0.118 56.527 56.400 0.015 0.000 0.907 540 E CB 0.447 30.181 29.700 0.056 0.000 1.022 540 E HN 0.097 nan 8.360 nan 0.000 0.428 541 R N 2.764 123.256 120.500 -0.014 0.000 2.265 541 R HA 0.341 4.681 4.340 -0.000 0.000 0.194 541 R C 0.691 176.976 176.300 -0.025 0.000 0.931 541 R CA 0.561 56.630 56.100 -0.052 0.000 1.032 541 R CB -0.110 30.135 30.300 -0.092 0.000 0.980 541 R HN 0.648 nan 8.270 nan 0.000 0.497 542 G N 0.835 109.656 108.800 0.035 0.000 2.423 542 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.684 542 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.684 542 G C -1.357 173.612 174.900 0.115 0.000 1.309 542 G CA -0.957 44.196 45.100 0.087 0.000 0.950 542 G HN -0.010 nan 8.290 nan 0.000 0.587 543 K N -0.700 119.808 120.400 0.181 0.000 2.385 543 K HA 0.748 5.068 4.320 -0.000 0.000 0.248 543 K C -0.792 176.054 176.600 0.410 0.000 0.955 543 K CA -0.867 55.588 56.287 0.280 0.000 0.816 543 K CB 3.049 35.698 32.500 0.248 0.000 1.250 543 K HN 0.629 nan 8.250 nan 0.000 0.434 544 I N 2.311 123.123 120.570 0.404 0.000 2.545 544 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 544 I C -1.598 174.548 176.117 0.048 0.000 1.040 544 I CA -1.280 60.177 61.300 0.262 0.000 1.068 544 I CB 1.550 39.665 38.000 0.191 0.000 1.251 544 I HN 0.426 nan 8.210 nan 0.000 0.424 545 L N 8.758 129.773 121.223 -0.348 0.000 2.265 545 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 545 L C -1.299 175.421 176.870 -0.250 0.000 1.033 545 L CA -0.224 54.154 54.840 -0.769 0.000 0.814 545 L CB 1.299 42.533 42.059 -1.375 0.000 1.203 545 L HN 0.351 nan 8.230 nan 0.000 0.423 546 V N 3.840 123.706 119.914 -0.079 0.000 2.588 546 V HA 0.669 4.788 4.120 -0.000 0.000 0.304 546 V C -0.171 176.026 176.094 0.171 0.000 1.042 546 V CA -0.496 61.871 62.300 0.111 0.000 0.877 546 V CB 1.986 33.956 31.823 0.245 0.000 0.996 546 V HN 0.870 nan 8.190 nan 0.000 0.425 547 S N 5.456 121.236 115.700 0.132 0.000 2.509 547 S HA 0.900 5.370 4.470 -0.000 0.000 0.297 547 S C -0.815 173.874 174.600 0.150 0.000 1.118 547 S CA -0.658 57.634 58.200 0.153 0.000 1.074 547 S CB 1.578 64.825 63.200 0.078 0.000 1.038 547 S HN 0.516 nan 8.310 nan 0.000 0.498 551 S N 3.381 118.811 115.700 -0.449 0.000 2.422 551 S HA 0.276 4.746 4.470 -0.000 0.000 0.298 551 S C 1.052 175.496 174.600 -0.259 0.000 1.118 551 S CA 0.238 58.305 58.200 -0.223 0.000 1.083 551 S CB 0.650 63.787 63.200 -0.104 0.000 0.971 551 S HN 0.849 nan 8.310 nan 0.000 0.478 552 T N 2.049 116.599 114.554 -0.007 0.000 3.023 552 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 552 T C 2.063 176.785 174.700 0.037 0.000 1.093 552 T CA 1.159 63.314 62.100 0.091 0.000 1.129 552 T CB -0.558 68.375 68.868 0.107 0.000 0.899 552 T HN 0.691 nan 8.240 nan 0.000 0.491 553 Q N 1.321 121.121 119.800 0.000 0.000 2.083 553 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 553 Q C 2.346 178.340 176.000 -0.011 0.000 0.969 553 Q CA 1.256 57.056 55.803 -0.005 0.000 0.838 553 Q CB -0.849 27.877 28.738 -0.020 0.000 0.900 553 Q HN 0.610 nan 8.270 nan 0.000 0.436 554 Q N -1.330 118.453 119.800 -0.029 0.000 2.389 554 Q HA 0.187 4.527 4.340 -0.000 0.000 0.204 554 Q C 1.174 177.236 176.000 0.104 0.000 0.944 554 Q CA 0.779 56.569 55.803 -0.022 0.000 0.908 554 Q CB 0.597 29.270 28.738 -0.108 0.000 1.002 554 Q HN 0.957 nan 8.270 nan 0.000 0.493 555 G N 0.559 109.390 108.800 0.052 0.000 2.246 555 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.273 555 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.273 555 G C 0.281 175.246 174.900 0.109 0.000 1.055 555 G CA 0.398 45.572 45.100 0.123 0.000 0.851 555 G HN 0.660 nan 8.290 nan 0.000 0.500 556 G N -1.787 106.886 108.800 -0.212 0.000 2.488 556 G HA2 0.636 4.596 3.960 -0.000 0.000 0.301 556 G HA3 0.636 4.596 3.960 -0.000 0.000 0.301 556 G C -1.264 173.319 174.900 -0.529 0.000 1.339 556 G CA -0.256 44.616 45.100 -0.380 0.000 0.803 556 G HN 1.234 nan 8.290 nan 0.000 0.482 557 L N 0.571 121.597 121.223 -0.329 0.000 2.276 557 L HA 0.720 5.059 4.340 -0.000 0.000 0.286 557 L C -0.365 176.487 176.870 -0.030 0.000 1.061 557 L CA -0.579 54.218 54.840 -0.070 0.000 0.807 557 L CB 0.697 42.812 42.059 0.094 0.000 1.177 557 L HN 0.358 nan 8.230 nan 0.000 0.429 558 I N 5.902 126.517 120.570 0.075 0.000 2.321 558 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 558 I C -0.633 175.555 176.117 0.118 0.000 0.998 558 I CA -0.596 60.782 61.300 0.130 0.000 1.227 558 I CB 1.481 39.552 38.000 0.119 0.000 1.368 558 I HN 0.246 nan 8.210 nan 0.000 0.466 559 V N 5.629 125.633 119.914 0.150 0.000 2.347 559 V HA 0.534 4.654 4.120 -0.000 0.000 0.280 559 V C 0.625 176.820 176.094 0.168 0.000 1.021 559 V CA -0.555 61.858 62.300 0.188 0.000 0.847 559 V CB 1.343 33.336 31.823 0.283 0.000 0.990 559 V HN 0.877 nan 8.190 nan 0.000 0.444 560 G N 5.528 114.401 108.800 0.122 0.000 2.335 560 G HA2 0.605 4.564 3.960 -0.000 0.000 0.314 560 G HA3 0.605 4.564 3.960 -0.000 0.000 0.314 560 G C -0.558 174.413 174.900 0.118 0.000 1.129 560 G CA -0.436 44.712 45.100 0.080 0.000 0.912 560 G HN 0.486 nan 8.290 nan 0.000 0.443 561 I N 4.329 124.986 120.570 0.146 0.000 2.306 561 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 561 I C 0.537 176.750 176.117 0.160 0.000 1.036 561 I CA -0.617 60.768 61.300 0.140 0.000 1.221 561 I CB 1.025 39.099 38.000 0.124 0.000 1.385 561 I HN 0.320 nan 8.210 nan 0.000 0.472 562 I N 6.126 126.762 120.570 0.110 0.000 2.368 562 I HA 0.052 4.222 4.170 -0.000 0.000 0.238 562 I C 1.111 177.341 176.117 0.187 0.000 1.076 562 I CA 1.016 62.372 61.300 0.092 0.000 1.397 562 I CB -0.099 37.880 38.000 -0.033 0.000 1.141 562 I HN 0.650 nan 8.210 nan 0.000 0.430 563 R N -1.552 119.048 120.500 0.167 0.000 2.728 563 R HA 0.643 4.983 4.340 -0.000 0.000 0.274 563 R C -1.858 174.602 176.300 0.267 0.000 1.030 563 R CA -0.841 55.394 56.100 0.224 0.000 0.876 563 R CB 0.977 31.364 30.300 0.146 0.000 1.259 563 R HN 0.005 nan 8.270 nan 0.000 0.468 564 C N 0.785 120.262 119.300 0.294 0.000 2.667 564 C HA 0.849 5.309 4.460 -0.000 0.000 0.323 564 C C -0.602 174.564 174.990 0.293 0.000 1.214 564 C CA -0.567 58.645 59.018 0.323 0.000 1.721 564 C CB 1.791 29.709 27.740 0.297 0.000 2.275 564 C HN 0.521 nan 8.230 nan 0.000 0.491 565 V N 2.040 122.143 119.914 0.315 0.000 2.638 565 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 565 V C 0.178 176.402 176.094 0.217 0.000 1.052 565 V CA -0.162 62.270 62.300 0.220 0.000 0.885 565 V CB 1.242 33.147 31.823 0.136 0.000 0.999 565 V HN 1.105 nan 8.190 nan 0.000 0.424 566 H N 2.825 121.918 119.070 0.039 0.000 2.880 566 H HA -0.129 4.426 4.556 -0.001 0.000 0.304 566 H C -0.130 175.205 175.328 0.010 0.000 1.259 566 H CA 0.033 56.086 56.048 0.008 0.000 1.153 566 H CB -0.267 29.484 29.762 -0.018 0.000 1.395 566 H HN 0.499 nan 8.280 nan 0.000 0.420 567 L N 0.681 121.922 121.223 0.031 0.000 2.483 567 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 567 L C 1.442 178.259 176.870 -0.089 0.000 1.213 567 L CA 0.649 55.484 54.840 -0.007 0.000 0.843 567 L CB 0.350 42.426 42.059 0.028 0.000 1.107 567 L HN 0.398 nan 8.230 nan 0.000 0.487 568 A N 2.464 125.231 122.820 -0.088 0.000 2.540 568 A HA 0.434 4.754 4.320 -0.000 0.000 0.239 568 A C 0.433 177.969 177.584 -0.080 0.000 1.061 568 A CA 0.230 52.206 52.037 -0.101 0.000 0.758 568 A CB 0.146 19.090 19.000 -0.093 0.000 0.991 568 A HN 0.839 nan 8.150 nan 0.000 0.502 572 A N 0.767 123.633 122.820 0.076 0.000 2.119 572 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 572 A C 1.285 178.909 177.584 0.067 0.000 1.153 572 A CA 1.393 53.467 52.037 0.062 0.000 0.692 572 A CB -0.643 18.398 19.000 0.069 0.000 0.799 572 A HN 0.522 nan 8.150 nan 0.000 0.458 573 N N -0.765 118.001 118.700 0.110 0.000 2.521 573 N HA 0.196 4.935 4.740 -0.000 0.000 0.188 573 N C 1.008 176.605 175.510 0.145 0.000 1.146 573 N CA 1.023 54.173 53.050 0.166 0.000 0.893 573 N CB -0.533 38.098 38.487 0.239 0.000 0.975 573 N HN 0.701 nan 8.380 nan 0.000 0.451 574 G N -1.721 107.081 108.800 0.004 0.000 2.143 574 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 574 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 574 G C -0.506 174.109 174.900 -0.475 0.000 0.981 574 G CA 0.499 45.462 45.100 -0.229 0.000 0.665 574 G HN 0.438 nan 8.290 nan 0.000 0.528 575 Y N -0.388 119.919 120.300 0.012 0.000 2.833 575 Y HA 0.801 5.353 4.550 0.002 0.000 0.319 575 Y C 0.716 176.635 175.900 0.032 0.000 1.254 575 Y CA -0.419 57.692 58.100 0.018 0.000 1.138 575 Y CB 1.627 40.104 38.460 0.028 0.000 1.352 575 Y HN 0.174 nan 8.280 nan 0.000 0.546 576 S N -0.606 115.241 115.700 0.245 0.000 2.651 576 S HA 0.384 4.853 4.470 -0.000 0.000 0.279 576 S C -1.953 172.769 174.600 0.204 0.000 1.148 576 S CA -0.970 57.340 58.200 0.183 0.000 0.837 576 S CB 1.587 64.864 63.200 0.128 0.000 1.138 576 S HN 0.496 nan 8.310 nan 0.000 0.478 577 D N 2.640 123.180 120.400 0.233 0.000 2.456 577 D HA 0.292 4.932 4.640 -0.000 0.000 0.287 577 D C -2.705 173.815 176.300 0.366 0.000 1.186 577 D CA -1.152 53.013 54.000 0.276 0.000 0.916 577 D CB 1.120 42.116 40.800 0.325 0.000 1.029 577 D HN 0.140 nan 8.370 nan 0.000 0.498 578 P HA 0.318 nan 4.420 nan 0.000 0.278 578 P C -0.571 177.102 177.300 0.622 0.000 1.238 578 P CA -0.435 62.899 63.100 0.390 0.000 0.794 578 P CB 0.547 32.450 31.700 0.338 0.000 0.955 579 F N -0.107 120.080 119.950 0.395 0.000 2.626 579 F HA 0.742 5.269 4.527 -0.001 0.000 0.311 579 F C -1.783 174.124 175.800 0.178 0.000 1.088 579 F CA -1.488 56.684 58.000 0.285 0.000 0.949 579 F CB 0.892 40.019 39.000 0.211 0.000 1.322 579 F HN 0.005 nan 8.300 nan 0.000 0.461 580 V N 1.735 121.687 119.914 0.064 0.000 2.540 580 V HA 0.613 4.732 4.120 -0.000 0.000 0.302 580 V C -0.696 175.460 176.094 0.104 0.000 1.035 580 V CA -0.918 61.369 62.300 -0.022 0.000 0.873 580 V CB 1.616 33.310 31.823 -0.214 0.000 0.992 580 V HN 0.757 nan 8.190 nan 0.000 0.428 581 K N 5.025 125.527 120.400 0.171 0.000 2.221 581 K HA 0.757 5.077 4.320 -0.000 0.000 0.258 581 K C -0.777 175.901 176.600 0.130 0.000 0.944 581 K CA -0.534 55.850 56.287 0.162 0.000 0.823 581 K CB 2.048 34.690 32.500 0.237 0.000 1.113 581 K HN 0.614 nan 8.250 nan 0.000 0.431 582 L N 1.686 122.960 121.223 0.086 0.000 2.346 582 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 582 L C -0.982 176.065 176.870 0.295 0.000 1.006 582 L CA -0.845 54.089 54.840 0.156 0.000 0.817 582 L CB 1.595 43.719 42.059 0.109 0.000 1.272 582 L HN 0.798 nan 8.230 nan 0.000 0.421 583 W N 5.295 126.632 121.300 0.062 0.000 2.756 583 W HA 0.422 5.081 4.660 -0.001 0.000 0.333 583 W C -1.977 174.510 176.519 -0.053 0.000 1.025 583 W CA -1.233 56.125 57.345 0.023 0.000 1.246 583 W CB 1.326 30.788 29.460 0.003 0.000 1.358 583 W HN 0.204 nan 8.180 nan 0.000 0.444 584 L N 7.278 128.396 121.223 -0.175 0.000 2.312 584 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 584 L C 0.213 176.681 176.870 -0.670 0.000 1.091 584 L CA 0.169 54.697 54.840 -0.520 0.000 0.846 584 L CB -0.047 41.536 42.059 -0.794 0.000 1.219 584 L HN 0.311 nan 8.230 nan 0.000 0.439 585 K N 6.467 126.285 120.400 -0.969 0.000 2.185 585 K HA 0.341 4.660 4.320 -0.000 0.000 0.271 585 K C -1.917 174.403 176.600 -0.466 0.000 1.013 585 K CA -1.498 54.205 56.287 -0.974 0.000 0.943 585 K CB 0.659 32.473 32.500 -1.145 0.000 0.998 585 K HN 0.390 nan 8.250 nan 0.000 0.468 586 P HA 0.058 nan 4.420 nan 0.000 0.249 586 P C -0.404 176.927 177.300 0.053 0.000 1.544 586 P CA 0.214 63.220 63.100 -0.158 0.000 0.932 586 P CB -0.442 31.217 31.700 -0.069 0.000 1.524 592 A N 1.351 124.263 122.820 0.153 0.000 2.168 592 A HA 0.229 4.549 4.320 -0.000 0.000 0.215 592 A C 1.052 178.840 177.584 0.340 0.000 1.152 592 A CA 1.169 53.375 52.037 0.281 0.000 0.716 592 A CB -0.121 19.069 19.000 0.317 0.000 0.794 592 A HN 0.450 nan 8.150 nan 0.000 0.465 593 K N 0.176 120.617 120.400 0.069 0.000 2.316 593 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 593 K C -1.212 175.193 176.600 -0.325 0.000 0.934 593 K CA -0.647 55.639 56.287 -0.000 0.000 0.802 593 K CB 1.528 34.014 32.500 -0.023 0.000 1.171 593 K HN 0.365 nan 8.250 nan 0.000 0.426 594 H N -0.112 118.925 119.070 -0.054 0.000 2.949 594 H HA 0.406 4.961 4.556 -0.000 0.000 0.356 594 H C -0.906 174.233 175.328 -0.315 0.000 1.212 594 H CA -0.856 55.031 56.048 -0.269 0.000 1.136 594 H CB 2.194 31.555 29.762 -0.669 0.000 1.869 594 H HN 0.500 nan 8.280 nan 0.000 0.556 595 K N -1.372 118.925 120.400 -0.171 0.000 2.527 595 K HA 0.456 4.776 4.320 -0.000 0.000 0.260 595 K C -0.165 176.444 176.600 0.016 0.000 0.937 595 K CA -0.843 55.392 56.287 -0.086 0.000 0.826 595 K CB 1.033 33.561 32.500 0.045 0.000 1.359 595 K HN 0.844 nan 8.250 nan 0.000 0.434 596 T N -1.126 113.480 114.554 0.087 0.000 2.754 596 T HA 0.228 4.578 4.350 -0.000 0.000 0.286 596 T C 0.641 175.455 174.700 0.191 0.000 0.997 596 T CA -0.313 61.918 62.100 0.218 0.000 0.982 596 T CB 0.439 69.262 68.868 -0.076 0.000 1.027 596 T HN 0.969 nan 8.240 nan 0.000 0.529 597 Q N 0.304 120.240 119.800 0.227 0.000 2.524 597 Q HA 0.246 4.586 4.340 -0.000 0.000 0.246 597 Q C -0.672 175.501 176.000 0.288 0.000 1.063 597 Q CA -0.379 55.535 55.803 0.185 0.000 0.945 597 Q CB 0.140 28.987 28.738 0.181 0.000 1.292 597 Q HN 0.710 nan 8.270 nan 0.000 0.518 598 I N 1.767 122.423 120.570 0.144 0.000 2.342 598 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 598 I C -0.013 176.213 176.117 0.183 0.000 1.010 598 I CA -0.639 60.780 61.300 0.198 0.000 1.308 598 I CB 1.021 38.994 38.000 -0.046 0.000 1.400 598 I HN 0.418 nan 8.210 nan 0.000 0.488 599 K N 5.057 125.598 120.400 0.236 0.000 2.156 599 K HA 0.373 4.693 4.320 -0.000 0.000 0.271 599 K C -0.466 176.191 176.600 0.095 0.000 0.995 599 K CA -0.669 55.671 56.287 0.088 0.000 0.890 599 K CB 1.726 34.187 32.500 -0.065 0.000 1.073 599 K HN 0.215 nan 8.250 nan 0.000 0.454 600 K N 1.211 121.641 120.400 0.050 0.000 2.172 600 K HA 0.348 4.668 4.320 -0.000 0.000 0.276 600 K C -0.068 176.540 176.600 0.013 0.000 1.013 600 K CA -0.219 56.100 56.287 0.054 0.000 0.913 600 K CB 0.950 33.468 32.500 0.030 0.000 1.055 600 K HN 0.703 nan 8.250 nan 0.000 0.461 601 K N -0.595 119.818 120.400 0.022 0.000 3.689 601 K HA -0.166 4.154 4.320 -0.000 0.000 0.276 601 K C -0.042 176.510 176.600 -0.081 0.000 0.932 601 K CA 1.447 57.684 56.287 -0.084 0.000 0.758 601 K CB -2.280 30.065 32.500 -0.259 0.000 1.500 601 K HN 0.919 nan 8.250 nan 0.000 0.448 602 T N -0.603 114.024 114.554 0.122 0.000 3.012 602 T HA 0.634 4.984 4.350 -0.000 0.000 0.330 602 T C 0.552 175.366 174.700 0.190 0.000 1.321 602 T CA -0.147 62.056 62.100 0.172 0.000 1.067 602 T CB 0.960 69.858 68.868 0.051 0.000 1.235 602 T HN 0.563 nan 8.240 nan 0.000 0.479 603 L N 3.081 124.413 121.223 0.182 0.000 2.607 603 L HA 0.389 4.729 4.340 -0.000 0.000 0.228 603 L C 0.578 177.501 176.870 0.089 0.000 1.123 603 L CA 0.247 55.143 54.840 0.094 0.000 0.890 603 L CB -0.071 41.995 42.059 0.013 0.000 1.103 603 L HN 0.585 nan 8.230 nan 0.000 0.468 604 N N 0.531 119.283 118.700 0.085 0.000 2.696 604 N HA 0.174 4.914 4.740 -0.000 0.000 0.308 604 N C -2.582 172.931 175.510 0.004 0.000 1.915 604 N CA -1.092 52.004 53.050 0.077 0.000 0.906 604 N CB 0.690 39.229 38.487 0.087 0.000 1.284 604 N HN 0.008 nan 8.380 nan 0.000 0.488 605 P HA 0.014 nan 4.420 nan 0.000 0.268 605 P C -0.466 176.586 177.300 -0.412 0.000 1.204 605 P CA 0.219 63.114 63.100 -0.342 0.000 0.768 605 P CB 1.136 32.455 31.700 -0.635 0.000 0.842 606 E N 2.252 122.234 120.200 -0.363 0.000 2.035 606 E HA 0.280 4.630 4.350 -0.000 0.000 0.271 606 E C -0.404 176.059 176.600 -0.229 0.000 0.953 606 E CA -0.297 55.986 56.400 -0.194 0.000 0.777 606 E CB -0.248 29.408 29.700 -0.074 0.000 1.104 606 E HN 0.227 nan 8.360 nan 0.000 0.408 607 F N 1.803 121.797 119.950 0.073 0.000 2.243 607 F HA 0.146 4.674 4.527 0.002 0.000 0.287 607 F C 0.934 176.755 175.800 0.036 0.000 1.067 607 F CA -0.015 58.029 58.000 0.073 0.000 1.304 607 F CB -0.164 38.903 39.000 0.112 0.000 1.087 607 F HN 0.398 nan 8.300 nan 0.000 0.513 608 N N 2.092 120.925 118.700 0.221 0.000 2.705 608 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 608 N C -0.683 174.851 175.510 0.040 0.000 1.008 608 N CA 0.777 53.885 53.050 0.096 0.000 0.742 608 N CB -1.258 37.259 38.487 0.051 0.000 0.906 608 N HN 0.527 nan 8.380 nan 0.000 0.541 609 E N 0.335 120.549 120.200 0.023 0.000 2.212 609 E HA 0.384 4.733 4.350 -0.000 0.000 0.268 609 E C -0.450 175.933 176.600 -0.362 0.000 0.902 609 E CA -0.511 55.778 56.400 -0.184 0.000 0.779 609 E CB 1.786 31.398 29.700 -0.147 0.000 1.172 609 E HN 0.147 nan 8.360 nan 0.000 0.409 610 E N 1.840 121.699 120.200 -0.569 0.000 2.238 610 E HA 0.476 4.826 4.350 -0.000 0.000 0.267 610 E C -1.243 174.828 176.600 -0.883 0.000 0.887 610 E CA -0.603 55.491 56.400 -0.510 0.000 0.769 610 E CB 1.555 31.120 29.700 -0.225 0.000 1.187 610 E HN 0.222 nan 8.360 nan 0.000 0.416 611 F N 1.237 121.084 119.950 -0.172 0.000 2.588 611 F HA 0.515 5.042 4.527 -0.001 0.000 0.314 611 F C -0.696 174.941 175.800 -0.271 0.000 1.069 611 F CA -0.960 56.794 58.000 -0.410 0.000 0.931 611 F CB 1.380 39.916 39.000 -0.774 0.000 1.260 611 F HN 0.348 nan 8.300 nan 0.000 0.465 612 F N 2.007 121.776 119.950 -0.302 0.000 2.540 612 F HA 0.650 5.177 4.527 -0.001 0.000 0.317 612 F C -1.817 173.906 175.800 -0.128 0.000 1.104 612 F CA -1.284 56.634 58.000 -0.137 0.000 0.913 612 F CB 1.112 40.070 39.000 -0.070 0.000 1.170 612 F HN 0.316 nan 8.300 nan 0.000 0.450 613 Y N 3.760 123.705 120.300 -0.591 0.000 2.341 613 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 613 Y C -0.179 175.218 175.900 -0.839 0.000 0.965 613 Y CA -1.083 56.764 58.100 -0.421 0.000 1.108 613 Y CB 1.076 39.458 38.460 -0.130 0.000 1.180 613 Y HN 0.448 nan 8.280 nan 0.000 0.458 614 D N 4.873 125.126 120.400 -0.246 0.000 2.358 614 D HA 0.308 4.948 4.640 -0.000 0.000 0.258 614 D C -0.472 175.849 176.300 0.034 0.000 1.223 614 D CA 0.811 54.780 54.000 -0.052 0.000 0.886 614 D CB 1.035 41.934 40.800 0.165 0.000 1.120 614 D HN 0.545 nan 8.370 nan 0.000 0.482 615 I N 1.157 121.771 120.570 0.072 0.000 2.771 615 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 615 I C -0.969 175.283 176.117 0.226 0.000 1.527 615 I CA -0.789 60.584 61.300 0.120 0.000 1.024 615 I CB 1.693 39.745 38.000 0.085 0.000 1.388 615 I HN 0.001 nan 8.210 nan 0.000 0.447 616 K N 4.274 124.764 120.400 0.150 0.000 2.382 616 K HA 0.075 4.394 4.320 -0.000 0.000 0.275 616 K C 0.679 177.277 176.600 -0.004 0.000 1.009 616 K CA 0.030 56.396 56.287 0.132 0.000 0.970 616 K CB 0.697 33.236 32.500 0.064 0.000 0.934 616 K HN 0.577 nan 8.250 nan 0.000 0.479 617 H N 1.769 120.618 119.070 -0.367 0.000 2.319 617 H HA -0.169 4.386 4.556 -0.000 0.000 0.299 617 H C 1.779 176.891 175.328 -0.360 0.000 1.092 617 H CA 2.632 58.221 56.048 -0.766 0.000 1.302 617 H CB 0.117 29.311 29.762 -0.946 0.000 1.373 617 H HN 0.687 nan 8.280 nan 0.000 0.497 618 S N -0.543 115.051 115.700 -0.175 0.000 2.442 618 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 618 S C 1.534 176.050 174.600 -0.139 0.000 1.007 618 S CA 1.293 59.401 58.200 -0.153 0.000 0.965 618 S CB -0.005 63.172 63.200 -0.037 0.000 0.773 618 S HN 0.463 nan 8.310 nan 0.000 0.504 619 D N 1.388 121.726 120.400 -0.104 0.000 2.347 619 D HA 0.164 4.804 4.640 -0.000 0.000 0.215 619 D C 1.663 177.933 176.300 -0.050 0.000 0.976 619 D CA 0.233 54.201 54.000 -0.053 0.000 0.884 619 D CB -0.280 40.510 40.800 -0.017 0.000 0.915 619 D HN 0.377 nan 8.370 nan 0.000 0.526 620 L N 0.600 121.752 121.223 -0.119 0.000 2.261 620 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 620 L C 2.073 179.017 176.870 0.125 0.000 1.114 620 L CA 0.644 55.461 54.840 -0.038 0.000 0.777 620 L CB -0.218 41.658 42.059 -0.306 0.000 0.910 620 L HN -0.019 nan 8.230 nan 0.000 0.440 621 A N -0.896 121.931 122.820 0.011 0.000 2.235 621 A HA -0.086 4.234 4.320 -0.000 0.000 0.208 621 A C 1.877 179.506 177.584 0.075 0.000 1.172 621 A CA 0.861 52.947 52.037 0.082 0.000 0.786 621 A CB -0.147 18.844 19.000 -0.014 0.000 0.804 621 A HN 0.196 nan 8.150 nan 0.000 0.479 622 K N -0.297 120.131 120.400 0.047 0.000 2.355 622 K HA 0.184 4.504 4.320 -0.000 0.000 0.198 622 K C 0.034 176.611 176.600 -0.039 0.000 1.039 622 K CA 0.428 56.714 56.287 -0.001 0.000 1.075 622 K CB 0.565 33.054 32.500 -0.018 0.000 0.870 622 K HN 0.166 nan 8.250 nan 0.000 0.540 623 K N -0.523 119.875 120.400 -0.003 0.000 2.352 623 K HA 0.505 4.825 4.320 -0.000 0.000 0.240 623 K C -0.771 175.614 176.600 -0.359 0.000 1.017 623 K CA -0.710 55.501 56.287 -0.128 0.000 0.851 623 K CB 2.018 34.493 32.500 -0.042 0.000 1.261 623 K HN -0.192 nan 8.250 nan 0.000 0.451 624 S N 0.513 115.884 115.700 -0.547 0.000 2.536 624 S HA 0.467 4.936 4.470 -0.000 0.000 0.271 624 S C -1.828 172.338 174.600 -0.724 0.000 1.134 624 S CA -0.739 56.964 58.200 -0.829 0.000 0.897 624 S CB 0.885 63.703 63.200 -0.636 0.000 1.094 624 S HN 0.415 nan 8.310 nan 0.000 0.473 625 L N 4.338 125.115 121.223 -0.743 0.000 2.262 625 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 625 L C -0.389 176.299 176.870 -0.303 0.000 1.035 625 L CA -0.080 54.512 54.840 -0.414 0.000 0.820 625 L CB 1.044 42.972 42.059 -0.218 0.000 1.204 625 L HN 0.656 nan 8.230 nan 0.000 0.424 626 D N 6.062 126.327 120.400 -0.225 0.000 2.295 626 D HA 0.244 4.884 4.640 -0.000 0.000 0.248 626 D C -0.718 175.618 176.300 0.060 0.000 1.154 626 D CA -0.151 53.811 54.000 -0.064 0.000 0.857 626 D CB 0.797 41.633 40.800 0.060 0.000 1.117 626 D HN 0.475 nan 8.370 nan 0.000 0.468 627 I N 2.927 123.523 120.570 0.044 0.000 2.389 627 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 627 I C 0.010 176.179 176.117 0.087 0.000 0.999 627 I CA -0.595 60.746 61.300 0.068 0.000 1.129 627 I CB 1.737 39.755 38.000 0.030 0.000 1.288 627 I HN 0.260 nan 8.210 nan 0.000 0.444 628 S N 5.319 121.102 115.700 0.139 0.000 2.536 628 S HA 0.783 5.253 4.470 -0.000 0.000 0.287 628 S C -0.847 173.740 174.600 -0.022 0.000 1.101 628 S CA -0.749 57.510 58.200 0.098 0.000 0.950 628 S CB 2.174 65.589 63.200 0.357 0.000 1.056 628 S HN 0.244 nan 8.310 nan 0.000 0.481 629 V N 2.281 121.983 119.914 -0.354 0.000 2.495 629 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 629 V C -1.197 174.506 176.094 -0.653 0.000 1.031 629 V CA -0.492 61.610 62.300 -0.331 0.000 0.871 629 V CB 0.798 32.501 31.823 -0.200 0.000 0.988 629 V HN 0.976 nan 8.190 nan 0.000 0.432 630 W N 1.665 122.695 121.300 -0.450 0.000 2.844 630 W HA 0.569 5.228 4.660 -0.001 0.000 0.340 630 W C -0.566 175.795 176.519 -0.265 0.000 1.093 630 W CA -0.664 56.400 57.345 -0.468 0.000 1.212 630 W CB 1.469 30.383 29.460 -0.910 0.000 1.422 630 W HN 0.585 nan 8.180 nan 0.000 0.515 631 D N 1.343 121.865 120.400 0.204 0.000 2.373 631 D HA 0.115 4.755 4.640 -0.000 0.000 0.227 631 D C -1.066 175.485 176.300 0.419 0.000 1.091 631 D CA -0.663 53.502 54.000 0.275 0.000 0.840 631 D CB 0.362 41.266 40.800 0.172 0.000 1.060 631 D HN 0.274 nan 8.370 nan 0.000 0.502 632 Y N 3.522 124.096 120.300 0.457 0.000 2.544 632 Y HA 0.258 4.807 4.550 -0.001 0.000 0.330 632 Y C -0.671 175.369 175.900 0.233 0.000 1.136 632 Y CA 0.411 58.756 58.100 0.408 0.000 1.417 632 Y CB 0.516 39.172 38.460 0.327 0.000 1.229 632 Y HN 0.349 nan 8.280 nan 0.000 0.532 633 D N 5.977 126.080 120.400 -0.496 0.000 2.481 633 D HA 0.270 4.910 4.640 -0.000 0.000 0.244 633 D C 0.679 176.549 176.300 -0.717 0.000 1.057 633 D CA -0.332 53.421 54.000 -0.411 0.000 0.848 633 D CB 1.836 42.558 40.800 -0.130 0.000 1.388 633 D HN 0.657 nan 8.370 nan 0.000 0.475 634 I N 0.150 120.510 120.570 -0.350 0.000 2.716 634 I HA 0.067 4.236 4.170 -0.000 0.000 0.259 634 I C 1.706 177.757 176.117 -0.110 0.000 1.172 634 I CA 0.658 61.846 61.300 -0.186 0.000 1.478 634 I CB 0.345 38.350 38.000 0.010 0.000 1.104 634 I HN 0.419 nan 8.210 nan 0.000 0.439 635 G N 1.476 110.222 108.800 -0.090 0.000 3.969 635 G HA2 0.308 4.268 3.960 -0.000 0.000 0.291 635 G HA3 0.308 4.268 3.960 -0.000 0.000 0.291 635 G C 0.072 174.951 174.900 -0.034 0.000 1.016 635 G CA -0.163 44.909 45.100 -0.047 0.000 0.819 635 G HN 0.331 nan 8.290 nan 0.000 0.493 636 K N -1.816 118.555 120.400 -0.048 0.000 2.672 636 K HA 0.524 4.844 4.320 -0.000 0.000 0.295 636 K C -0.847 175.737 176.600 -0.026 0.000 1.042 636 K CA -0.784 55.495 56.287 -0.014 0.000 0.869 636 K CB 0.305 32.819 32.500 0.024 0.000 1.541 636 K HN -0.108 nan 8.250 nan 0.000 0.396 637 S N 1.298 117.007 115.700 0.016 0.000 2.563 637 S HA 0.076 4.546 4.470 -0.000 0.000 0.284 637 S C -0.095 174.549 174.600 0.074 0.000 1.331 637 S CA -0.491 57.731 58.200 0.037 0.000 1.047 637 S CB -0.078 63.161 63.200 0.064 0.000 0.859 637 S HN 0.454 nan 8.310 nan 0.000 0.514 638 N N 2.811 121.580 118.700 0.115 0.000 2.479 638 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 638 N C -0.576 175.155 175.510 0.368 0.000 1.232 638 N CA 0.113 53.308 53.050 0.241 0.000 0.920 638 N CB 0.236 38.937 38.487 0.357 0.000 1.105 638 N HN 0.505 nan 8.380 nan 0.000 0.444 639 D N 0.771 121.366 120.400 0.326 0.000 2.256 639 D HA 0.028 4.668 4.640 -0.000 0.000 0.250 639 D C -0.237 176.217 176.300 0.257 0.000 1.093 639 D CA -0.118 54.044 54.000 0.269 0.000 0.882 639 D CB 0.720 41.606 40.800 0.143 0.000 1.185 639 D HN 0.368 nan 8.370 nan 0.000 0.437 640 Y N 2.439 122.694 120.300 -0.076 0.000 2.402 640 Y HA 0.132 4.683 4.550 0.000 0.000 0.333 640 Y C 0.849 176.530 175.900 -0.365 0.000 1.076 640 Y CA 0.066 57.812 58.100 -0.590 0.000 1.299 640 Y CB 0.343 38.408 38.460 -0.657 0.000 1.197 640 Y HN 0.370 nan 8.280 nan 0.000 0.517 641 I N 4.002 124.065 120.570 -0.846 0.000 2.364 641 I HA 0.257 4.427 4.170 -0.000 0.000 0.241 641 I C 1.240 176.840 176.117 -0.861 0.000 1.082 641 I CA 0.941 61.877 61.300 -0.608 0.000 1.401 641 I CB -0.125 37.663 38.000 -0.353 0.000 1.126 641 I HN 0.781 nan 8.210 nan 0.000 0.429 642 G N -0.715 107.329 108.800 -1.260 0.000 2.322 642 G HA2 0.508 4.468 3.960 -0.000 0.000 0.295 642 G HA3 0.508 4.468 3.960 -0.000 0.000 0.295 642 G C -1.453 173.074 174.900 -0.621 0.000 1.369 642 G CA -0.017 44.513 45.100 -0.950 0.000 0.821 642 G HN 0.394 nan 8.290 nan 0.000 0.536 643 G N -1.935 106.748 108.800 -0.194 0.000 2.684 643 G HA2 0.847 4.807 3.960 -0.000 0.000 0.290 643 G HA3 0.847 4.807 3.960 -0.000 0.000 0.290 643 G C -0.664 174.233 174.900 -0.005 0.000 1.425 643 G CA 0.315 45.395 45.100 -0.033 0.000 0.822 643 G HN 2.250 nan 8.290 nan 0.000 0.482 644 C N -2.541 116.754 119.300 -0.008 0.000 3.239 644 C HA 0.982 5.442 4.460 -0.000 0.000 0.329 644 C C -0.157 174.780 174.990 -0.088 0.000 1.252 644 C CA -0.130 58.862 59.018 -0.044 0.000 1.323 644 C CB 0.949 28.658 27.740 -0.052 0.000 1.663 644 C HN 1.495 nan 8.230 nan 0.000 0.487 645 Q N 1.440 121.159 119.800 -0.135 0.000 2.293 645 Q HA 0.781 5.121 4.340 -0.000 0.000 0.261 645 Q C -1.209 174.618 176.000 -0.288 0.000 0.960 645 Q CA -0.482 55.198 55.803 -0.205 0.000 0.882 645 Q CB 1.347 29.964 28.738 -0.201 0.000 1.275 645 Q HN 0.895 nan 8.270 nan 0.000 0.445 646 L N 2.454 123.460 121.223 -0.362 0.000 2.342 646 L HA 0.886 5.226 4.340 -0.000 0.000 0.276 646 L C 0.505 176.894 176.870 -0.801 0.000 0.997 646 L CA -0.602 53.999 54.840 -0.398 0.000 0.838 646 L CB 1.366 43.280 42.059 -0.242 0.000 1.224 646 L HN 1.034 nan 8.230 nan 0.000 0.416 647 G N 2.042 110.320 108.800 -0.871 0.000 2.345 647 G HA2 0.069 4.028 3.960 -0.000 0.000 0.285 647 G HA3 0.069 4.028 3.960 -0.000 0.000 0.285 647 G C 0.227 174.624 174.900 -0.839 0.000 1.297 647 G CA -0.335 43.777 45.100 -1.646 0.000 0.875 647 G HN 0.576 nan 8.290 nan 0.000 0.506 648 I N -1.847 118.326 120.570 -0.661 0.000 2.756 648 I HA 0.174 4.344 4.170 -0.000 0.000 0.262 648 I C 1.424 177.430 176.117 -0.185 0.000 1.225 648 I CA 1.801 62.973 61.300 -0.213 0.000 1.472 648 I CB 0.049 38.021 38.000 -0.046 0.000 1.094 648 I HN 0.143 nan 8.210 nan 0.000 0.454 649 S N 1.008 116.554 115.700 -0.257 0.000 2.572 649 S HA 0.541 5.010 4.470 -0.000 0.000 0.228 649 S C 0.928 175.419 174.600 -0.181 0.000 0.963 649 S CA -0.032 58.060 58.200 -0.179 0.000 0.939 649 S CB 0.008 63.106 63.200 -0.171 0.000 0.804 649 S HN 0.599 nan 8.310 nan 0.000 0.480 650 A N 1.893 124.576 122.820 -0.227 0.000 2.249 650 A HA 0.634 4.954 4.320 -0.000 0.000 0.281 650 A C 0.307 177.807 177.584 -0.140 0.000 1.127 650 A CA -0.265 51.658 52.037 -0.189 0.000 0.833 650 A CB 0.586 19.446 19.000 -0.232 0.000 1.140 650 A HN 0.329 nan 8.150 nan 0.000 0.502 651 K N -1.286 119.052 120.400 -0.104 0.000 2.400 651 K HA 0.587 4.907 4.320 -0.000 0.000 0.246 651 K C 0.483 177.054 176.600 -0.047 0.000 0.995 651 K CA -0.155 56.092 56.287 -0.066 0.000 0.840 651 K CB 1.849 34.326 32.500 -0.038 0.000 1.293 651 K HN 1.488 nan 8.250 nan 0.000 0.445 652 G N 0.593 109.380 108.800 -0.022 0.000 2.566 652 G HA2 -0.465 3.494 3.960 -0.000 0.000 0.280 652 G HA3 -0.465 3.494 3.960 -0.000 0.000 0.280 652 G C 0.925 175.840 174.900 0.026 0.000 1.225 652 G CA 0.818 45.924 45.100 0.011 0.000 0.966 652 G HN 0.732 nan 8.290 nan 0.000 0.560 653 E N -0.304 119.940 120.200 0.073 0.000 2.204 653 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 653 E C 2.498 179.223 176.600 0.208 0.000 0.990 653 E CA 2.061 58.541 56.400 0.133 0.000 0.821 653 E CB -0.407 29.384 29.700 0.151 0.000 0.750 653 E HN 0.783 nan 8.360 nan 0.000 0.477 654 R N -0.931 119.642 120.500 0.122 0.000 2.075 654 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 654 R C 2.494 178.770 176.300 -0.039 0.000 1.126 654 R CA 1.308 57.400 56.100 -0.013 0.000 0.963 654 R CB -0.430 29.767 30.300 -0.172 0.000 0.858 654 R HN 0.412 nan 8.270 nan 0.000 0.435 655 L N 1.609 122.762 121.223 -0.118 0.000 2.017 655 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 655 L C 2.592 179.260 176.870 -0.337 0.000 1.073 655 L CA 2.575 57.233 54.840 -0.305 0.000 0.745 655 L CB -0.711 41.135 42.059 -0.355 0.000 0.894 655 L HN 0.103 nan 8.230 nan 0.000 0.432 656 K N -1.172 119.160 120.400 -0.113 0.000 2.063 656 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 656 K C 2.168 178.883 176.600 0.192 0.000 1.048 656 K CA 1.926 58.237 56.287 0.040 0.000 0.928 656 K CB -1.743 30.816 32.500 0.097 0.000 0.713 656 K HN 0.816 nan 8.250 nan 0.000 0.442 657 H N -2.274 116.873 119.070 0.127 0.000 2.319 657 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 657 H C 2.186 177.640 175.328 0.211 0.000 1.092 657 H CA 1.382 57.544 56.048 0.190 0.000 1.302 657 H CB -0.052 29.884 29.762 0.289 0.000 1.373 657 H HN 0.715 nan 8.280 nan 0.000 0.497 658 W N 0.733 122.060 121.300 0.044 0.000 2.335 658 W HA -0.285 4.375 4.660 -0.001 0.000 0.311 658 W C 1.540 178.148 176.519 0.148 0.000 1.213 658 W CA 1.172 58.508 57.345 -0.015 0.000 1.274 658 W CB -0.362 29.026 29.460 -0.119 0.000 1.148 658 W HN 0.362 nan 8.180 nan 0.000 0.498 659 Y N 1.052 121.474 120.300 0.203 0.000 2.274 659 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 659 Y C 2.529 178.451 175.900 0.038 0.000 1.145 659 Y CA 0.979 59.129 58.100 0.083 0.000 1.203 659 Y CB -1.200 37.324 38.460 0.108 0.000 0.984 659 Y HN 0.040 nan 8.280 nan 0.000 0.533 660 E N -1.164 119.184 120.200 0.247 0.000 2.106 660 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 660 E C 2.459 179.123 176.600 0.107 0.000 0.984 660 E CA 1.082 57.581 56.400 0.165 0.000 0.806 660 E CB -0.748 29.056 29.700 0.173 0.000 0.750 660 E HN 0.452 nan 8.360 nan 0.000 0.458 661 C N 0.981 120.320 119.300 0.064 0.000 2.432 661 C HA -0.092 4.367 4.460 -0.000 0.000 0.277 661 C C 2.762 177.727 174.990 -0.043 0.000 1.249 661 C CA 0.490 59.494 59.018 -0.024 0.000 1.725 661 C CB -1.170 26.461 27.740 -0.182 0.000 2.028 661 C HN 0.345 nan 8.230 nan 0.000 0.477 662 L N 0.511 121.640 121.223 -0.156 0.000 2.042 662 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 662 L C 2.703 179.631 176.870 0.098 0.000 1.076 662 L CA 1.858 56.602 54.840 -0.161 0.000 0.749 662 L CB -0.690 41.237 42.059 -0.220 0.000 0.893 662 L HN 0.417 nan 8.230 nan 0.000 0.432 663 K N -0.013 120.425 120.400 0.063 0.000 2.432 663 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 663 K C -0.090 176.539 176.600 0.049 0.000 1.038 663 K CA 0.473 56.794 56.287 0.057 0.000 0.986 663 K CB -0.007 32.518 32.500 0.041 0.000 0.782 663 K HN 0.349 nan 8.250 nan 0.000 0.485 664 N N 1.395 120.134 118.700 0.065 0.000 2.762 664 N HA 0.105 4.845 4.740 -0.000 0.000 0.252 664 N C -1.513 174.032 175.510 0.058 0.000 1.269 664 N CA -0.336 52.741 53.050 0.046 0.000 0.799 664 N CB 1.179 39.698 38.487 0.054 0.000 1.173 664 N HN -0.095 nan 8.380 nan 0.000 0.516 665 K N 0.887 121.293 120.400 0.010 0.000 2.436 665 K HA 0.007 4.327 4.320 -0.000 0.000 0.275 665 K C -0.058 176.580 176.600 0.064 0.000 0.999 665 K CA 0.096 56.412 56.287 0.048 0.000 0.980 665 K CB 0.403 32.868 32.500 -0.059 0.000 0.919 665 K HN 0.459 nan 8.250 nan 0.000 0.484 666 D N 0.846 121.304 120.400 0.095 0.000 3.012 666 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 666 D C -0.710 175.617 176.300 0.045 0.000 1.167 666 D CA 1.335 55.368 54.000 0.056 0.000 0.854 666 D CB -0.525 40.296 40.800 0.035 0.000 1.107 666 D HN 0.488 nan 8.370 nan 0.000 0.421 667 K N 0.530 120.964 120.400 0.057 0.000 2.221 667 K HA 0.357 4.677 4.320 -0.000 0.000 0.258 667 K C 0.307 176.943 176.600 0.061 0.000 0.944 667 K CA -0.644 55.674 56.287 0.050 0.000 0.823 667 K CB 2.386 34.916 32.500 0.050 0.000 1.113 667 K HN -0.114 nan 8.250 nan 0.000 0.431 668 K N 4.333 124.764 120.400 0.052 0.000 2.285 668 K HA 0.177 4.497 4.320 -0.000 0.000 0.286 668 K C -0.539 176.105 176.600 0.073 0.000 1.072 668 K CA -0.421 55.903 56.287 0.061 0.000 0.913 668 K CB 0.425 32.950 32.500 0.043 0.000 1.067 668 K HN 0.420 nan 8.250 nan 0.000 0.479 669 I N 4.318 124.960 120.570 0.120 0.000 2.328 669 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 669 I C -0.166 176.059 176.117 0.180 0.000 1.012 669 I CA -0.336 61.048 61.300 0.140 0.000 1.195 669 I CB 1.041 39.173 38.000 0.219 0.000 1.350 669 I HN 0.719 nan 8.210 nan 0.000 0.464 670 E N 6.794 127.004 120.200 0.016 0.000 2.158 670 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 670 E C -0.932 175.543 176.600 -0.209 0.000 0.911 670 E CA -0.688 55.685 56.400 -0.045 0.000 0.767 670 E CB 1.468 31.134 29.700 -0.056 0.000 1.120 670 E HN 0.392 nan 8.360 nan 0.000 0.405 671 R N 3.293 123.615 120.500 -0.296 0.000 2.740 671 R HA 0.288 4.628 4.340 -0.000 0.000 0.273 671 R C -1.409 174.632 176.300 -0.433 0.000 0.998 671 R CA -0.770 55.087 56.100 -0.405 0.000 0.900 671 R CB 0.775 30.662 30.300 -0.688 0.000 1.223 671 R HN 0.523 nan 8.270 nan 0.000 0.466 672 W N 2.193 123.306 121.300 -0.312 0.000 2.315 672 W HA 0.330 4.989 4.660 -0.002 0.000 0.316 672 W C 0.651 176.893 176.519 -0.462 0.000 1.211 672 W CA 0.130 57.328 57.345 -0.244 0.000 1.201 672 W CB 0.695 30.084 29.460 -0.118 0.000 1.184 672 W HN 0.215 nan 8.180 nan 0.000 0.544 673 H N 1.512 120.764 119.070 0.303 0.000 2.768 673 H HA 0.176 4.731 4.556 -0.000 0.000 0.371 673 H C -0.854 174.583 175.328 0.182 0.000 1.151 673 H CA -1.112 55.054 56.048 0.198 0.000 1.165 673 H CB 2.034 31.886 29.762 0.149 0.000 1.722 673 H HN 0.226 nan 8.280 nan 0.000 0.543 674 Q N 2.095 122.045 119.800 0.250 0.000 2.288 674 Q HA 0.259 4.598 4.340 -0.000 0.000 0.258 674 Q C -0.871 175.200 176.000 0.118 0.000 0.957 674 Q CA -0.334 55.560 55.803 0.152 0.000 0.919 674 Q CB 0.263 29.061 28.738 0.101 0.000 1.185 674 Q HN 0.466 nan 8.270 nan 0.000 0.408 675 L N 4.069 125.340 121.223 0.081 0.000 2.380 675 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 675 L C 0.295 177.162 176.870 -0.005 0.000 1.138 675 L CA -0.429 54.422 54.840 0.018 0.000 0.832 675 L CB 0.632 42.670 42.059 -0.035 0.000 1.124 675 L HN 0.572 nan 8.230 nan 0.000 0.454 676 Q N 1.463 121.256 119.800 -0.012 0.000 2.297 676 Q HA 0.414 4.753 4.340 -0.000 0.000 0.268 676 Q C 0.025 176.035 176.000 0.018 0.000 1.045 676 Q CA -0.433 55.374 55.803 0.006 0.000 0.861 676 Q CB 1.419 30.170 28.738 0.021 0.000 1.344 676 Q HN 0.730 nan 8.270 nan 0.000 0.452 677 N N 0.000 118.727 118.700 0.045 0.000 1.763 677 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 677 N CA 0.000 53.130 53.050 0.133 0.000 0.885 677 N CB 0.000 nan 38.487 nan 0.000 1.341 677 N HN 0.000 nan 8.380 nan 0.000 0.667