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 1b86_1_D DATA FIRST_RESID 544 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 544 V C 0.000 175.884 176.094 -0.350 0.000 1.182 544 V CA 0.000 62.117 62.300 -0.305 0.000 1.235 544 V CB 0.000 31.724 31.823 -0.165 0.000 1.184 545 H N 5.392 124.437 119.070 -0.042 0.000 3.109 545 H HA 0.598 5.155 4.556 0.002 0.000 0.266 545 H C -0.903 174.397 175.328 -0.047 0.000 1.334 545 H CA -0.484 55.540 56.048 -0.040 0.000 1.456 545 H CB 0.750 30.491 29.762 -0.036 0.000 1.587 545 H HN 0.383 nan 8.280 nan 0.000 0.500 546 L N 3.347 124.638 121.223 0.112 0.000 2.346 546 L HA 0.229 4.571 4.340 0.003 0.000 0.276 546 L C 0.307 177.189 176.870 0.020 0.000 1.006 546 L CA -0.558 54.294 54.840 0.021 0.000 0.817 546 L CB 2.311 44.341 42.059 -0.048 0.000 1.272 546 L HN 0.583 nan 8.230 nan 0.000 0.421 547 T N 3.995 118.548 114.554 -0.001 0.000 2.802 547 T HA 0.120 4.471 4.350 0.003 0.000 0.305 547 T C -1.900 172.785 174.700 -0.025 0.000 1.053 547 T CA -0.657 61.435 62.100 -0.012 0.000 1.058 547 T CB 0.999 69.855 68.868 -0.020 0.000 0.988 547 T HN 0.454 nan 8.240 nan 0.000 0.539 548 P HA 0.061 nan 4.420 nan 0.000 0.224 548 P C 1.255 178.536 177.300 -0.031 0.000 1.157 548 P CA 0.332 63.415 63.100 -0.029 0.000 0.799 548 P CB 0.281 31.968 31.700 -0.022 0.000 0.809 549 E N 0.569 120.753 120.200 -0.027 0.000 2.051 549 E HA -0.197 4.154 4.350 0.003 0.000 0.192 549 E C 1.902 178.480 176.600 -0.036 0.000 0.991 549 E CA 1.461 57.845 56.400 -0.026 0.000 0.799 549 E CB -0.599 29.087 29.700 -0.022 0.000 0.748 549 E HN 0.251 nan 8.360 nan 0.000 0.449 550 E N 0.158 120.332 120.200 -0.043 0.000 2.017 550 E HA -0.179 4.172 4.350 0.003 0.000 0.193 550 E C 2.044 178.592 176.600 -0.088 0.000 0.997 550 E CA 1.274 57.636 56.400 -0.063 0.000 0.804 550 E CB -0.133 29.533 29.700 -0.057 0.000 0.757 550 E HN 0.246 nan 8.360 nan 0.000 0.448 551 K N 0.879 121.231 120.400 -0.081 0.000 2.097 551 K HA -0.090 4.232 4.320 0.003 0.000 0.206 551 K C 2.387 178.943 176.600 -0.074 0.000 1.049 551 K CA 1.480 57.709 56.287 -0.097 0.000 0.933 551 K CB -0.328 32.126 32.500 -0.077 0.000 0.717 551 K HN 0.083 nan 8.250 nan 0.000 0.442 552 S N 1.011 116.682 115.700 -0.048 0.000 2.474 552 S HA -0.005 4.466 4.470 0.003 0.000 0.235 552 S C 2.183 176.773 174.600 -0.016 0.000 0.997 552 S CA 0.733 58.917 58.200 -0.026 0.000 0.949 552 S CB -0.099 63.090 63.200 -0.018 0.000 0.766 552 S HN 0.316 nan 8.310 nan 0.000 0.517 553 A N 1.013 123.813 122.820 -0.032 0.000 1.975 553 A HA 0.285 4.607 4.320 0.003 0.000 0.215 553 A C 2.283 179.879 177.584 0.020 0.000 1.170 553 A CA 0.963 52.993 52.037 -0.012 0.000 0.656 553 A CB -0.678 18.304 19.000 -0.031 0.000 0.821 553 A HN 0.416 nan 8.150 nan 0.000 0.449 554 V N -0.937 118.935 119.914 -0.070 0.000 2.302 554 V HA -0.162 3.959 4.120 0.003 0.000 0.243 554 V C 2.743 178.870 176.094 0.055 0.000 1.036 554 V CA 2.447 64.636 62.300 -0.186 0.000 1.020 554 V CB -0.811 30.764 31.823 -0.413 0.000 0.657 554 V HN 0.543 nan 8.190 nan 0.000 0.453 555 T N 0.195 114.760 114.554 0.018 0.000 2.746 555 T HA -0.141 4.210 4.350 0.003 0.000 0.267 555 T C 1.857 176.650 174.700 0.155 0.000 1.039 555 T CA 1.643 63.797 62.100 0.089 0.000 1.142 555 T CB -0.325 68.550 68.868 0.011 0.000 0.866 555 T HN 0.526 nan 8.240 nan 0.000 0.444 556 A N 0.084 122.964 122.820 0.101 0.000 2.119 556 A HA 0.156 4.477 4.320 0.003 0.000 0.217 556 A C 2.097 179.735 177.584 0.089 0.000 1.153 556 A CA 0.828 52.917 52.037 0.087 0.000 0.692 556 A CB -0.416 18.613 19.000 0.048 0.000 0.799 556 A HN 0.479 nan 8.150 nan 0.000 0.458 557 L N -2.224 119.089 121.223 0.149 0.000 2.253 557 L HA 0.122 4.464 4.340 0.003 0.000 0.205 557 L C 2.150 179.073 176.870 0.088 0.000 1.078 557 L CA 0.631 55.480 54.840 0.015 0.000 0.805 557 L CB -0.345 41.746 42.059 0.053 0.000 0.963 557 L HN 0.650 nan 8.230 nan 0.000 0.459 558 W N 0.727 122.090 121.300 0.105 0.000 2.321 558 W HA -0.218 4.444 4.660 0.003 0.000 0.306 558 W C 1.909 178.501 176.519 0.122 0.000 1.217 558 W CA 1.477 58.921 57.345 0.165 0.000 1.257 558 W CB -0.292 29.287 29.460 0.199 0.000 1.145 558 W HN 0.380 nan 8.180 nan 0.000 0.509 559 G N 0.843 109.752 108.800 0.182 0.000 2.469 559 G HA2 -0.313 3.648 3.960 0.003 0.000 0.220 559 G HA3 -0.313 3.648 3.960 0.003 0.000 0.220 559 G C 1.364 176.272 174.900 0.013 0.000 1.136 559 G CA 1.058 46.208 45.100 0.082 0.000 0.759 559 G HN 0.329 nan 8.290 nan 0.000 0.562 560 K N 0.243 120.666 120.400 0.037 0.000 2.417 560 K HA 0.231 4.553 4.320 0.003 0.000 0.196 560 K C -0.115 176.551 176.600 0.110 0.000 1.023 560 K CA -0.226 56.124 56.287 0.104 0.000 1.122 560 K CB 0.853 33.494 32.500 0.235 0.000 0.850 560 K HN 0.163 nan 8.250 nan 0.000 0.521 561 V N 2.810 122.657 119.914 -0.111 0.000 2.461 561 V HA 0.026 4.148 4.120 0.003 0.000 0.275 561 V C 0.362 176.285 176.094 -0.285 0.000 1.047 561 V CA -0.900 61.226 62.300 -0.289 0.000 0.955 561 V CB 0.972 32.292 31.823 -0.837 0.000 0.988 561 V HN 0.263 nan 8.190 nan 0.000 0.471 562 N N 4.453 123.021 118.700 -0.220 0.000 2.482 562 N HA 0.093 4.835 4.740 0.003 0.000 0.242 562 N C 0.763 176.147 175.510 -0.211 0.000 1.100 562 N CA 0.094 53.046 53.050 -0.163 0.000 0.946 562 N CB 1.503 39.925 38.487 -0.108 0.000 1.227 562 N HN 0.445 nan 8.380 nan 0.000 0.508 563 V N 3.321 123.120 119.914 -0.192 0.000 2.490 563 V HA -0.236 3.886 4.120 0.003 0.000 0.250 563 V C 1.265 177.305 176.094 -0.091 0.000 1.061 563 V CA 1.581 63.794 62.300 -0.146 0.000 1.064 563 V CB -0.342 31.448 31.823 -0.054 0.000 0.670 563 V HN 0.565 nan 8.190 nan 0.000 0.461 564 D N 0.396 120.751 120.400 -0.076 0.000 2.137 564 D HA -0.219 4.422 4.640 0.003 0.000 0.193 564 D C 2.186 178.447 176.300 -0.064 0.000 0.993 564 D CA 1.954 55.923 54.000 -0.052 0.000 0.846 564 D CB -0.389 40.387 40.800 -0.040 0.000 0.990 564 D HN 0.660 nan 8.370 nan 0.000 0.448 565 E N 0.429 120.584 120.200 -0.075 0.000 2.085 565 E HA -0.136 4.215 4.350 0.003 0.000 0.194 565 E C 2.250 178.779 176.600 -0.118 0.000 0.994 565 E CA 0.885 57.243 56.400 -0.070 0.000 0.801 565 E CB -0.320 29.358 29.700 -0.036 0.000 0.743 565 E HN 0.119 nan 8.360 nan 0.000 0.453 566 V N 1.439 121.231 119.914 -0.205 0.000 2.453 566 V HA -0.100 4.021 4.120 0.003 0.000 0.247 566 V C 2.367 178.373 176.094 -0.146 0.000 1.048 566 V CA 1.888 64.034 62.300 -0.256 0.000 1.049 566 V CB -0.462 31.136 31.823 -0.374 0.000 0.672 566 V HN 0.475 nan 8.190 nan 0.000 0.457 567 G N -0.298 108.441 108.800 -0.101 0.000 2.421 567 G HA2 -0.078 3.883 3.960 0.003 0.000 0.217 567 G HA3 -0.078 3.883 3.960 0.003 0.000 0.217 567 G C 1.580 176.444 174.900 -0.061 0.000 1.143 567 G CA 0.792 45.854 45.100 -0.064 0.000 0.784 567 G HN 0.566 nan 8.290 nan 0.000 0.541 568 G N 0.523 109.290 108.800 -0.056 0.000 2.421 568 G HA2 -0.092 3.870 3.960 0.003 0.000 0.217 568 G HA3 -0.092 3.870 3.960 0.003 0.000 0.217 568 G C 1.517 176.394 174.900 -0.039 0.000 1.143 568 G CA 1.147 46.223 45.100 -0.040 0.000 0.784 568 G HN 0.539 nan 8.290 nan 0.000 0.541 569 E N 0.514 120.687 120.200 -0.045 0.000 2.112 569 E HA 0.146 4.498 4.350 0.003 0.000 0.190 569 E C 2.654 179.228 176.600 -0.044 0.000 0.979 569 E CA 1.092 57.473 56.400 -0.032 0.000 0.814 569 E CB -0.294 29.397 29.700 -0.015 0.000 0.762 569 E HN 0.256 nan 8.360 nan 0.000 0.460 570 A N 0.775 123.558 122.820 -0.062 0.000 1.877 570 A HA -0.153 4.169 4.320 0.003 0.000 0.216 570 A C 2.151 179.705 177.584 -0.050 0.000 1.186 570 A CA 1.489 53.487 52.037 -0.065 0.000 0.620 570 A CB -0.733 18.214 19.000 -0.089 0.000 0.822 570 A HN 0.399 nan 8.150 nan 0.000 0.443 571 L N -0.306 120.886 121.223 -0.052 0.000 2.179 571 L HA 0.109 4.451 4.340 0.003 0.000 0.208 571 L C 2.372 179.197 176.870 -0.075 0.000 1.096 571 L CA 1.971 56.775 54.840 -0.059 0.000 0.779 571 L CB -0.931 41.092 42.059 -0.060 0.000 0.922 571 L HN 0.310 nan 8.230 nan 0.000 0.443 572 G N -1.128 107.637 108.800 -0.057 0.000 2.394 572 G HA2 -0.186 3.775 3.960 0.003 0.000 0.215 572 G HA3 -0.186 3.775 3.960 0.003 0.000 0.215 572 G C 1.734 176.598 174.900 -0.059 0.000 1.165 572 G CA 0.328 45.395 45.100 -0.055 0.000 0.784 572 G HN 0.300 nan 8.290 nan 0.000 0.535 573 R N -0.567 119.898 120.500 -0.058 0.000 2.127 573 R HA -0.024 4.317 4.340 0.003 0.000 0.238 573 R C 2.446 178.696 176.300 -0.083 0.000 1.134 573 R CA 1.023 57.077 56.100 -0.076 0.000 0.975 573 R CB -0.410 29.849 30.300 -0.068 0.000 0.865 573 R HN 0.376 nan 8.270 nan 0.000 0.447 574 L N 0.576 121.776 121.223 -0.038 0.000 2.005 574 L HA -0.160 4.181 4.340 0.003 0.000 0.207 574 L C 1.908 178.752 176.870 -0.043 0.000 1.072 574 L CA 1.550 56.400 54.840 0.018 0.000 0.744 574 L CB -0.348 41.733 42.059 0.036 0.000 0.895 574 L HN 0.038 nan 8.230 nan 0.000 0.433 575 L N -1.248 119.939 121.223 -0.059 0.000 2.079 575 L HA -0.192 4.149 4.340 0.003 0.000 0.210 575 L C 2.323 179.145 176.870 -0.080 0.000 1.081 575 L CA 1.443 56.248 54.840 -0.057 0.000 0.752 575 L CB -0.811 41.202 42.059 -0.076 0.000 0.896 575 L HN 0.125 nan 8.230 nan 0.000 0.433 576 V N -1.986 117.868 119.914 -0.101 0.000 2.379 576 V HA -0.141 3.980 4.120 0.003 0.000 0.243 576 V C 2.253 178.222 176.094 -0.207 0.000 1.035 576 V CA 1.170 63.400 62.300 -0.117 0.000 1.035 576 V CB -0.131 31.634 31.823 -0.096 0.000 0.673 576 V HN 0.188 nan 8.190 nan 0.000 0.457 577 V N -1.476 118.241 119.914 -0.329 0.000 2.379 577 V HA -0.129 3.992 4.120 0.003 0.000 0.245 577 V C 0.869 176.416 176.094 -0.912 0.000 1.044 577 V CA 1.349 63.268 62.300 -0.635 0.000 1.036 577 V CB -0.615 30.726 31.823 -0.804 0.000 0.664 577 V HN 0.574 nan 8.190 nan 0.000 0.453 578 Y N 0.680 120.723 120.300 -0.429 0.000 2.915 578 Y HA 0.401 4.953 4.550 0.003 0.000 0.350 578 Y C -1.661 173.711 175.900 -0.879 0.000 1.061 578 Y CA -3.318 54.148 58.100 -1.057 0.000 1.179 578 Y CB 0.243 38.059 38.460 -1.072 0.000 1.180 578 Y HN 0.166 nan 8.280 nan 0.000 0.605 579 P HA -0.189 nan 4.420 nan 0.000 0.223 579 P C 1.020 178.356 177.300 0.061 0.000 1.144 579 P CA 1.517 64.584 63.100 -0.054 0.000 0.783 579 P CB -0.074 31.680 31.700 0.090 0.000 0.771 580 W N 0.468 121.833 121.300 0.108 0.000 2.678 580 W HA 0.043 4.705 4.660 0.003 0.000 0.256 580 W C 1.501 178.064 176.519 0.074 0.000 1.280 580 W CA 1.204 58.581 57.345 0.054 0.000 1.345 580 W CB -2.201 27.282 29.460 0.039 0.000 1.118 580 W HN -0.102 nan 8.180 nan 0.000 0.629 581 T N -1.832 112.650 114.554 -0.119 0.000 3.051 581 T HA -0.132 4.219 4.350 0.003 0.000 0.269 581 T C 1.508 176.436 174.700 0.381 0.000 1.127 581 T CA 1.304 63.522 62.100 0.196 0.000 1.107 581 T CB -0.413 68.528 68.868 0.122 0.000 0.898 581 T HN 0.443 nan 8.240 nan 0.000 0.517 582 Q N 1.000 120.924 119.800 0.207 0.000 2.224 582 Q HA -0.065 4.276 4.340 0.003 0.000 0.203 582 Q C 2.575 178.619 176.000 0.073 0.000 0.970 582 Q CA 0.937 56.892 55.803 0.252 0.000 0.865 582 Q CB -0.248 28.565 28.738 0.125 0.000 0.922 582 Q HN 0.720 nan 8.270 nan 0.000 0.445 583 R N 0.250 120.656 120.500 -0.158 0.000 2.276 583 R HA -0.168 4.173 4.340 0.003 0.000 0.243 583 R C 0.630 176.594 176.300 -0.560 0.000 1.161 583 R CA 1.413 57.281 56.100 -0.388 0.000 1.007 583 R CB -0.338 29.605 30.300 -0.596 0.000 0.867 583 R HN 0.233 nan 8.270 nan 0.000 0.472 584 F N -0.717 118.991 119.950 -0.403 0.000 2.695 584 F HA 0.303 4.831 4.527 0.001 0.000 0.303 584 F C 0.093 175.294 175.800 -0.998 0.000 1.091 584 F CA -0.435 57.120 58.000 -0.742 0.000 1.300 584 F CB 0.474 38.859 39.000 -1.025 0.000 1.071 584 F HN -0.133 nan 8.300 nan 0.000 0.578 585 F N -0.347 119.501 119.950 -0.171 0.000 2.688 585 F HA 0.304 4.832 4.527 0.002 0.000 0.376 585 F C 0.751 176.432 175.800 -0.198 0.000 1.428 585 F CA -0.905 56.816 58.000 -0.465 0.000 1.156 585 F CB -0.213 38.338 39.000 -0.748 0.000 1.141 585 F HN -0.121 nan 8.300 nan 0.000 0.521 586 E N -0.534 119.674 120.200 0.013 0.000 2.371 586 E HA -0.092 4.260 4.350 0.003 0.000 0.194 586 E C 2.151 178.831 176.600 0.133 0.000 1.012 586 E CA 0.919 57.363 56.400 0.074 0.000 0.860 586 E CB -0.057 29.661 29.700 0.030 0.000 0.811 586 E HN 0.344 nan 8.360 nan 0.000 0.502 587 S N 0.119 115.915 115.700 0.160 0.000 2.481 587 S HA -0.078 4.394 4.470 0.003 0.000 0.231 587 S C 1.463 176.291 174.600 0.380 0.000 0.996 587 S CA 0.230 58.563 58.200 0.222 0.000 0.942 587 S CB -0.336 62.993 63.200 0.216 0.000 0.768 587 S HN 0.100 nan 8.310 nan 0.000 0.520 588 F N 2.836 122.852 119.950 0.110 0.000 2.365 588 F HA 0.343 4.872 4.527 0.003 0.000 0.300 588 F C 1.952 177.790 175.800 0.063 0.000 1.090 588 F CA 0.104 58.162 58.000 0.097 0.000 1.408 588 F CB -0.805 38.268 39.000 0.122 0.000 1.060 588 F HN 0.579 nan 8.300 nan 0.000 0.534 589 G N -0.526 108.423 108.800 0.248 0.000 2.295 589 G HA2 -0.140 3.822 3.960 0.003 0.000 0.195 589 G HA3 -0.140 3.822 3.960 0.003 0.000 0.195 589 G C -1.332 173.639 174.900 0.118 0.000 1.269 589 G CA -0.500 44.684 45.100 0.140 0.000 1.170 589 G HN 0.102 nan 8.290 nan 0.000 0.511 590 D N 0.538 120.988 120.400 0.083 0.000 2.343 590 D HA 0.539 5.181 4.640 0.003 0.000 0.255 590 D C 1.109 177.451 176.300 0.069 0.000 1.187 590 D CA 0.072 54.109 54.000 0.063 0.000 0.875 590 D CB 0.451 41.277 40.800 0.043 0.000 1.136 590 D HN 0.466 nan 8.370 nan 0.000 0.469 591 L N 2.889 124.151 121.223 0.065 0.000 3.358 591 L HA 0.109 4.450 4.340 0.003 0.000 0.301 591 L C 1.434 178.326 176.870 0.037 0.000 1.276 591 L CA -0.171 54.703 54.840 0.057 0.000 1.028 591 L CB 0.322 42.425 42.059 0.073 0.000 1.421 591 L HN 0.376 nan 8.230 nan 0.000 0.604 592 S N -1.406 114.314 115.700 0.033 0.000 2.607 592 S HA 0.053 4.524 4.470 0.003 0.000 0.224 592 S C 0.820 175.429 174.600 0.015 0.000 0.969 592 S CA 0.319 58.533 58.200 0.024 0.000 0.927 592 S CB -0.543 62.671 63.200 0.023 0.000 0.772 592 S HN 0.451 nan 8.310 nan 0.000 0.533 593 T N -3.007 111.554 114.554 0.012 0.000 2.868 593 T HA 0.521 4.872 4.350 0.003 0.000 0.306 593 T C -2.866 171.831 174.700 -0.004 0.000 1.224 593 T CA -1.722 60.379 62.100 0.002 0.000 1.012 593 T CB 1.491 70.361 68.868 0.002 0.000 1.221 593 T HN -0.280 nan 8.240 nan 0.000 0.499 594 P HA -0.137 nan 4.420 nan 0.000 0.215 594 P C 1.014 178.305 177.300 -0.014 0.000 1.157 594 P CA 1.339 64.426 63.100 -0.022 0.000 0.874 594 P CB 0.026 31.708 31.700 -0.030 0.000 0.790 595 D N -0.398 119.996 120.400 -0.010 0.000 2.123 595 D HA -0.078 4.564 4.640 0.003 0.000 0.200 595 D C 1.981 178.280 176.300 -0.000 0.000 0.976 595 D CA 1.285 55.281 54.000 -0.007 0.000 0.831 595 D CB -0.781 40.015 40.800 -0.006 0.000 0.974 595 D HN 0.104 nan 8.370 nan 0.000 0.469 596 A N 1.323 124.145 122.820 0.004 0.000 1.978 596 A HA -0.118 4.204 4.320 0.003 0.000 0.220 596 A C 2.569 180.164 177.584 0.018 0.000 1.170 596 A CA 1.142 53.187 52.037 0.013 0.000 0.636 596 A CB -0.686 18.326 19.000 0.019 0.000 0.810 596 A HN 0.151 nan 8.150 nan 0.000 0.448 597 V N -0.513 119.409 119.914 0.013 0.000 2.283 597 V HA -0.224 3.897 4.120 0.003 0.000 0.243 597 V C 2.610 178.707 176.094 0.006 0.000 1.039 597 V CA 1.828 64.136 62.300 0.014 0.000 1.016 597 V CB -0.655 31.168 31.823 -0.001 0.000 0.650 597 V HN 0.462 nan 8.190 nan 0.000 0.449 598 M N 0.909 120.506 119.600 -0.005 0.000 2.108 598 M HA -0.102 4.380 4.480 0.003 0.000 0.261 598 M C 2.232 178.527 176.300 -0.008 0.000 1.066 598 M CA 2.127 57.421 55.300 -0.010 0.000 1.107 598 M CB -1.901 30.691 32.600 -0.013 0.000 1.356 598 M HN 0.434 nan 8.290 nan 0.000 0.406 599 G N -0.146 108.651 108.800 -0.005 0.000 2.464 599 G HA2 -0.138 3.824 3.960 0.003 0.000 0.217 599 G HA3 -0.138 3.824 3.960 0.003 0.000 0.217 599 G C 0.844 175.739 174.900 -0.007 0.000 1.138 599 G CA -0.053 45.043 45.100 -0.007 0.000 0.793 599 G HN 0.461 nan 8.290 nan 0.000 0.539 600 N N 1.507 120.208 118.700 0.001 0.000 2.452 600 N HA 0.070 4.812 4.740 0.003 0.000 0.266 600 N C -1.063 174.427 175.510 -0.032 0.000 1.209 600 N CA -1.650 51.397 53.050 -0.005 0.000 0.929 600 N CB 1.880 40.385 38.487 0.030 0.000 1.063 600 N HN -0.001 nan 8.380 nan 0.000 0.472 601 P HA -0.157 nan 4.420 nan 0.000 0.219 601 P C 0.671 177.890 177.300 -0.135 0.000 1.146 601 P CA 1.240 64.294 63.100 -0.076 0.000 0.808 601 P CB 0.512 32.167 31.700 -0.076 0.000 0.779 602 K N -0.077 120.192 120.400 -0.217 0.000 1.991 602 K HA -0.011 4.311 4.320 0.003 0.000 0.207 602 K C 2.279 178.653 176.600 -0.377 0.000 1.045 602 K CA 0.829 56.803 56.287 -0.521 0.000 0.937 602 K CB -1.255 30.689 32.500 -0.928 0.000 0.720 602 K HN 0.027 nan 8.250 nan 0.000 0.438 603 V N 2.272 122.143 119.914 -0.073 0.000 2.380 603 V HA -0.282 3.840 4.120 0.003 0.000 0.251 603 V C 2.525 178.663 176.094 0.073 0.000 1.063 603 V CA 1.835 64.239 62.300 0.173 0.000 1.055 603 V CB -0.457 31.430 31.823 0.107 0.000 0.657 603 V HN 0.354 nan 8.190 nan 0.000 0.455 604 K N -0.096 120.304 120.400 -0.001 0.000 2.002 604 K HA -0.138 4.183 4.320 0.003 0.000 0.209 604 K C 2.148 178.743 176.600 -0.008 0.000 1.048 604 K CA 1.652 57.931 56.287 -0.013 0.000 0.930 604 K CB -0.395 32.089 32.500 -0.027 0.000 0.714 604 K HN 0.461 nan 8.250 nan 0.000 0.438 605 A N -0.579 122.230 122.820 -0.020 0.000 2.067 605 A HA -0.129 4.193 4.320 0.003 0.000 0.217 605 A C 1.806 179.424 177.584 0.056 0.000 1.156 605 A CA 1.440 53.477 52.037 -0.001 0.000 0.683 605 A CB -0.601 18.381 19.000 -0.029 0.000 0.808 605 A HN 0.470 nan 8.150 nan 0.000 0.455 606 H N -0.351 118.735 119.070 0.026 0.000 2.403 606 H HA 0.086 4.643 4.556 0.002 0.000 0.298 606 H C 2.119 177.512 175.328 0.109 0.000 1.059 606 H CA 1.521 57.659 56.048 0.150 0.000 1.363 606 H CB -0.417 29.583 29.762 0.396 0.000 1.410 606 H HN 0.309 nan 8.280 nan 0.000 0.528 607 G N 0.986 109.768 108.800 -0.031 0.000 2.480 607 G HA2 -0.319 3.643 3.960 0.003 0.000 0.216 607 G HA3 -0.319 3.643 3.960 0.003 0.000 0.216 607 G C 1.747 176.608 174.900 -0.065 0.000 1.200 607 G CA 0.785 45.841 45.100 -0.074 0.000 0.782 607 G HN 0.327 nan 8.290 nan 0.000 0.554 608 K N 1.006 121.387 120.400 -0.032 0.000 2.152 608 K HA -0.132 4.189 4.320 0.003 0.000 0.206 608 K C 2.369 178.977 176.600 0.013 0.000 1.048 608 K CA 1.570 57.853 56.287 -0.006 0.000 0.933 608 K CB -0.239 32.260 32.500 -0.002 0.000 0.721 608 K HN 0.435 nan 8.250 nan 0.000 0.447 609 K N 0.476 120.867 120.400 -0.015 0.000 2.001 609 K HA -0.094 4.228 4.320 0.003 0.000 0.208 609 K C 2.049 178.653 176.600 0.007 0.000 1.048 609 K CA 1.199 57.492 56.287 0.009 0.000 0.932 609 K CB -0.104 32.421 32.500 0.041 0.000 0.715 609 K HN -0.074 nan 8.250 nan 0.000 0.437 610 V N 2.223 122.077 119.914 -0.099 0.000 2.233 610 V HA -0.275 3.846 4.120 0.003 0.000 0.247 610 V C 2.529 178.670 176.094 0.079 0.000 1.050 610 V CA 1.484 63.755 62.300 -0.050 0.000 1.010 610 V CB -0.422 31.275 31.823 -0.210 0.000 0.637 610 V HN 0.420 nan 8.190 nan 0.000 0.444 611 L N 0.417 121.690 121.223 0.084 0.000 2.079 611 L HA -0.142 4.200 4.340 0.003 0.000 0.210 611 L C 2.481 179.546 176.870 0.326 0.000 1.081 611 L CA 2.386 57.352 54.840 0.210 0.000 0.752 611 L CB -1.819 40.306 42.059 0.109 0.000 0.896 611 L HN 0.470 nan 8.230 nan 0.000 0.433 612 G N -0.464 108.457 108.800 0.203 0.000 2.545 612 G HA2 -0.331 3.630 3.960 0.003 0.000 0.217 612 G HA3 -0.331 3.630 3.960 0.003 0.000 0.217 612 G C 1.598 176.637 174.900 0.232 0.000 1.218 612 G CA 1.167 46.381 45.100 0.189 0.000 0.787 612 G HN 0.529 nan 8.290 nan 0.000 0.571 613 A N -0.372 122.579 122.820 0.218 0.000 2.119 613 A HA 0.220 4.541 4.320 0.003 0.000 0.217 613 A C 2.079 179.857 177.584 0.324 0.000 1.153 613 A CA 1.352 53.537 52.037 0.246 0.000 0.692 613 A CB -0.413 18.741 19.000 0.257 0.000 0.799 613 A HN 0.427 nan 8.150 nan 0.000 0.458 614 F N 0.583 120.634 119.950 0.168 0.000 2.060 614 F HA -0.134 4.394 4.527 0.002 0.000 0.295 614 F C 2.571 178.444 175.800 0.121 0.000 1.120 614 F CA 1.788 59.861 58.000 0.122 0.000 1.205 614 F CB -0.651 38.383 39.000 0.055 0.000 0.986 614 F HN 0.207 nan 8.300 nan 0.000 0.470 615 S N 0.125 116.033 115.700 0.347 0.000 2.406 615 S HA -0.428 4.044 4.470 0.003 0.000 0.242 615 S C 1.836 176.491 174.600 0.092 0.000 1.079 615 S CA 2.312 60.721 58.200 0.349 0.000 1.133 615 S CB -0.978 62.573 63.200 0.585 0.000 1.005 615 S HN 0.764 nan 8.310 nan 0.000 0.443 616 D N -0.549 119.923 120.400 0.119 0.000 2.178 616 D HA -0.030 4.612 4.640 0.003 0.000 0.201 616 D C 1.897 178.252 176.300 0.093 0.000 0.980 616 D CA 1.559 55.618 54.000 0.099 0.000 0.842 616 D CB -0.788 40.070 40.800 0.096 0.000 0.948 616 D HN 0.430 nan 8.370 nan 0.000 0.472 617 G N 0.231 109.012 108.800 -0.031 0.000 2.448 617 G HA2 -0.099 3.862 3.960 0.003 0.000 0.218 617 G HA3 -0.099 3.862 3.960 0.003 0.000 0.218 617 G C 1.645 176.516 174.900 -0.048 0.000 1.135 617 G CA 0.227 45.282 45.100 -0.075 0.000 0.784 617 G HN 0.332 nan 8.290 nan 0.000 0.543 618 L N 0.635 121.712 121.223 -0.244 0.000 2.353 618 L HA -0.054 4.287 4.340 0.003 0.000 0.220 618 L C 3.027 179.777 176.870 -0.199 0.000 1.133 618 L CA 0.944 55.593 54.840 -0.319 0.000 0.798 618 L CB -0.379 41.358 42.059 -0.536 0.000 0.922 618 L HN 0.345 nan 8.230 nan 0.000 0.445 619 A N -1.322 121.408 122.820 -0.149 0.000 2.169 619 A HA -0.043 4.279 4.320 0.003 0.000 0.212 619 A C 1.070 178.270 177.584 -0.639 0.000 1.153 619 A CA 0.402 52.241 52.037 -0.330 0.000 0.756 619 A CB -0.256 18.530 19.000 -0.356 0.000 0.813 619 A HN 0.589 nan 8.150 nan 0.000 0.471 620 H N -1.410 117.560 119.070 -0.167 0.000 2.924 620 H HA 0.184 4.741 4.556 0.002 0.000 0.229 620 H C 0.112 175.344 175.328 -0.161 0.000 1.345 620 H CA -0.658 55.294 56.048 -0.160 0.000 1.044 620 H CB 0.081 29.730 29.762 -0.189 0.000 2.221 620 H HN 0.168 nan 8.280 nan 0.000 0.574 621 L N 2.195 123.385 121.223 -0.056 0.000 2.450 621 L HA -0.182 4.159 4.340 0.003 0.000 0.225 621 L C 1.853 178.671 176.870 -0.087 0.000 1.145 621 L CA 1.633 56.415 54.840 -0.096 0.000 0.801 621 L CB -0.424 41.555 42.059 -0.133 0.000 0.924 621 L HN 0.548 nan 8.230 nan 0.000 0.447 622 D N -2.479 117.883 120.400 -0.064 0.000 2.354 622 D HA -0.067 4.575 4.640 0.003 0.000 0.209 622 D C 0.697 176.963 176.300 -0.057 0.000 1.015 622 D CA 0.117 54.079 54.000 -0.064 0.000 0.867 622 D CB 0.102 40.872 40.800 -0.050 0.000 0.933 622 D HN 0.425 nan 8.370 nan 0.000 0.520 623 N N 0.643 119.318 118.700 -0.042 0.000 2.946 623 N HA 0.083 4.825 4.740 0.003 0.000 0.213 623 N C 0.090 175.548 175.510 -0.086 0.000 1.440 623 N CA -0.141 52.875 53.050 -0.056 0.000 0.745 623 N CB 0.866 39.327 38.487 -0.043 0.000 1.471 623 N HN -0.083 nan 8.380 nan 0.000 0.569 624 L N 1.242 122.426 121.223 -0.066 0.000 2.558 624 L HA 0.083 4.425 4.340 0.003 0.000 0.225 624 L C 1.857 178.758 176.870 0.053 0.000 1.128 624 L CA 0.464 55.298 54.840 -0.009 0.000 0.868 624 L CB 0.066 42.147 42.059 0.038 0.000 1.006 624 L HN 0.250 nan 8.230 nan 0.000 0.454 625 K N 0.569 120.954 120.400 -0.025 0.000 1.991 625 K HA -0.018 4.304 4.320 0.003 0.000 0.207 625 K C 2.068 178.691 176.600 0.037 0.000 1.045 625 K CA 1.424 57.712 56.287 0.001 0.000 0.937 625 K CB -0.773 31.649 32.500 -0.130 0.000 0.720 625 K HN 0.199 nan 8.250 nan 0.000 0.438 626 G N -0.530 108.249 108.800 -0.035 0.000 2.464 626 G HA2 -0.146 3.815 3.960 0.003 0.000 0.217 626 G HA3 -0.146 3.815 3.960 0.003 0.000 0.217 626 G C 1.347 176.129 174.900 -0.196 0.000 1.138 626 G CA 0.998 46.058 45.100 -0.068 0.000 0.793 626 G HN 0.261 nan 8.290 nan 0.000 0.539 627 T N 1.118 115.458 114.554 -0.356 0.000 2.708 627 T HA -0.077 4.274 4.350 0.003 0.000 0.266 627 T C 1.680 175.948 174.700 -0.719 0.000 1.037 627 T CA 0.831 62.493 62.100 -0.729 0.000 1.146 627 T CB -0.277 67.875 68.868 -1.193 0.000 0.865 627 T HN 0.205 nan 8.240 nan 0.000 0.435 628 F N 1.051 120.920 119.950 -0.136 0.000 2.765 628 F HA 0.518 5.046 4.527 0.003 0.000 0.302 628 F C 2.184 177.968 175.800 -0.027 0.000 1.111 628 F CA -0.892 57.053 58.000 -0.091 0.000 1.359 628 F CB -0.810 38.121 39.000 -0.115 0.000 1.097 628 F HN 0.099 nan 8.300 nan 0.000 0.577 629 A N 0.392 123.267 122.820 0.092 0.000 1.927 629 A HA -0.304 4.018 4.320 0.003 0.000 0.220 629 A C 2.378 180.018 177.584 0.094 0.000 1.185 629 A CA 2.826 54.923 52.037 0.101 0.000 0.639 629 A CB -1.312 17.718 19.000 0.050 0.000 0.820 629 A HN 0.418 nan 8.150 nan 0.000 0.451 630 T N -2.056 112.541 114.554 0.071 0.000 2.851 630 T HA 0.060 4.412 4.350 0.003 0.000 0.262 630 T C 1.845 176.612 174.700 0.111 0.000 1.043 630 T CA 1.081 63.220 62.100 0.065 0.000 1.140 630 T CB -0.482 68.407 68.868 0.035 0.000 0.872 630 T HN 0.254 nan 8.240 nan 0.000 0.446 631 L N 1.040 122.359 121.223 0.161 0.000 2.191 631 L HA -0.074 4.268 4.340 0.003 0.000 0.212 631 L C 3.018 180.061 176.870 0.288 0.000 1.103 631 L CA 1.006 55.994 54.840 0.246 0.000 0.769 631 L CB -0.521 41.712 42.059 0.290 0.000 0.908 631 L HN 0.393 nan 8.230 nan 0.000 0.438 632 S N 0.055 115.886 115.700 0.219 0.000 2.335 632 S HA -0.186 4.285 4.470 0.003 0.000 0.216 632 S C 1.717 176.429 174.600 0.186 0.000 1.032 632 S CA 1.437 59.785 58.200 0.246 0.000 1.000 632 S CB -0.024 63.318 63.200 0.236 0.000 0.928 632 S HN 0.497 nan 8.310 nan 0.000 0.434 633 E N 0.890 121.155 120.200 0.108 0.000 2.204 633 E HA -0.151 4.201 4.350 0.003 0.000 0.195 633 E C 2.144 178.744 176.600 0.000 0.000 0.990 633 E CA 1.111 57.532 56.400 0.035 0.000 0.821 633 E CB -0.370 29.344 29.700 0.023 0.000 0.750 633 E HN 0.520 nan 8.360 nan 0.000 0.477 634 L N 0.275 121.515 121.223 0.029 0.000 2.093 634 L HA -0.134 4.208 4.340 0.003 0.000 0.208 634 L C 2.076 178.875 176.870 -0.117 0.000 1.085 634 L CA 1.807 56.620 54.840 -0.044 0.000 0.755 634 L CB -0.260 41.788 42.059 -0.019 0.000 0.904 634 L HN -0.015 nan 8.230 nan 0.000 0.435 635 H N -1.566 117.510 119.070 0.010 0.000 2.353 635 H HA -0.178 4.380 4.556 0.003 0.000 0.300 635 H C 2.366 177.644 175.328 -0.083 0.000 1.090 635 H CA 2.106 58.213 56.048 0.099 0.000 1.327 635 H CB -0.358 29.649 29.762 0.410 0.000 1.383 635 H HN 0.590 nan 8.280 nan 0.000 0.508 636 C N 0.348 119.465 119.300 -0.304 0.000 2.762 636 C HA -0.110 4.351 4.460 0.003 0.000 0.288 636 C C 2.361 177.101 174.990 -0.417 0.000 1.272 636 C CA 1.273 59.816 59.018 -0.792 0.000 1.729 636 C CB -0.544 26.574 27.740 -1.037 0.000 2.135 636 C HN 0.564 nan 8.230 nan 0.000 0.482 637 D N -0.000 120.224 120.400 -0.293 0.000 2.178 637 D HA -0.054 4.587 4.640 0.003 0.000 0.202 637 D C 2.331 178.448 176.300 -0.305 0.000 0.974 637 D CA 1.204 55.100 54.000 -0.175 0.000 0.841 637 D CB -0.182 40.597 40.800 -0.035 0.000 0.953 637 D HN 0.629 nan 8.370 nan 0.000 0.478 638 K N -0.608 119.573 120.400 -0.365 0.000 2.325 638 K HA 0.238 4.559 4.320 0.003 0.000 0.203 638 K C 2.009 178.290 176.600 -0.531 0.000 1.128 638 K CA -0.041 56.025 56.287 -0.367 0.000 0.931 638 K CB 0.442 32.822 32.500 -0.201 0.000 1.125 638 K HN 0.053 nan 8.250 nan 0.000 0.487 639 L N 0.795 121.761 121.223 -0.428 0.000 2.446 639 L HA 0.063 4.404 4.340 0.003 0.000 0.219 639 L C -0.187 176.589 176.870 -0.157 0.000 1.116 639 L CA 0.360 55.037 54.840 -0.271 0.000 0.844 639 L CB -0.550 41.334 42.059 -0.292 0.000 0.970 639 L HN 0.390 nan 8.230 nan 0.000 0.457 640 H N -0.340 118.730 119.070 -0.001 0.000 2.692 640 H HA -0.101 4.456 4.556 0.002 0.000 0.316 640 H C -0.215 175.191 175.328 0.130 0.000 1.176 640 H CA 0.148 56.229 56.048 0.055 0.000 1.142 640 H CB -2.078 27.728 29.762 0.073 0.000 1.475 640 H HN 0.054 nan 8.280 nan 0.000 0.423 641 V N 0.829 120.822 119.914 0.132 0.000 2.465 641 V HA 0.078 4.200 4.120 0.003 0.000 0.279 641 V C 1.086 177.183 176.094 0.005 0.000 1.045 641 V CA -0.593 61.635 62.300 -0.121 0.000 0.938 641 V CB 2.071 33.798 31.823 -0.160 0.000 0.986 641 V HN 0.268 nan 8.190 nan 0.000 0.467 642 D N 6.419 126.791 120.400 -0.047 0.000 2.383 642 D HA 0.164 4.806 4.640 0.003 0.000 0.252 642 D C -1.559 174.422 176.300 -0.531 0.000 1.166 642 D CA -1.936 51.994 54.000 -0.117 0.000 0.879 642 D CB 1.975 42.772 40.800 -0.004 0.000 1.164 642 D HN 0.227 nan 8.370 nan 0.000 0.462 643 P HA -0.133 nan 4.420 nan 0.000 0.223 643 P C 0.907 177.849 177.300 -0.596 0.000 1.144 643 P CA 0.747 63.272 63.100 -0.958 0.000 0.783 643 P CB 0.335 31.698 31.700 -0.560 0.000 0.771 644 E N 0.709 120.690 120.200 -0.366 0.000 2.204 644 E HA -0.179 4.172 4.350 0.003 0.000 0.194 644 E C 1.474 177.973 176.600 -0.168 0.000 0.989 644 E CA 1.352 57.643 56.400 -0.183 0.000 0.824 644 E CB -1.116 28.530 29.700 -0.090 0.000 0.756 644 E HN 0.260 nan 8.360 nan 0.000 0.477 645 N N -0.936 117.603 118.700 -0.269 0.000 2.443 645 N HA -0.114 4.627 4.740 0.003 0.000 0.184 645 N C 0.771 176.238 175.510 -0.072 0.000 1.037 645 N CA 0.897 53.844 53.050 -0.172 0.000 0.896 645 N CB -0.109 38.265 38.487 -0.188 0.000 0.959 645 N HN 0.163 nan 8.380 nan 0.000 0.442 646 F N 0.737 120.636 119.950 -0.085 0.000 2.234 646 F HA 0.103 4.631 4.527 0.002 0.000 0.296 646 F C 2.196 177.945 175.800 -0.085 0.000 1.089 646 F CA 0.559 58.494 58.000 -0.110 0.000 1.343 646 F CB -0.494 38.411 39.000 -0.158 0.000 1.040 646 F HN -0.099 nan 8.300 nan 0.000 0.498 647 R N 0.216 120.764 120.500 0.079 0.000 2.062 647 R HA -0.045 4.297 4.340 0.003 0.000 0.229 647 R C 2.263 178.558 176.300 -0.008 0.000 1.128 647 R CA 1.028 57.144 56.100 0.028 0.000 0.960 647 R CB -0.709 29.590 30.300 -0.002 0.000 0.855 647 R HN 0.234 nan 8.270 nan 0.000 0.432 648 L N 0.455 121.639 121.223 -0.065 0.000 1.990 648 L HA -0.250 4.092 4.340 0.003 0.000 0.213 648 L C 2.401 179.253 176.870 -0.030 0.000 1.072 648 L CA 1.075 55.831 54.840 -0.139 0.000 0.755 648 L CB -0.612 41.275 42.059 -0.286 0.000 0.889 648 L HN 0.208 nan 8.230 nan 0.000 0.432 649 L N 0.405 121.636 121.223 0.014 0.000 2.013 649 L HA -0.142 4.200 4.340 0.003 0.000 0.212 649 L C 2.414 179.281 176.870 -0.005 0.000 1.073 649 L CA 2.251 57.104 54.840 0.021 0.000 0.753 649 L CB -1.191 40.897 42.059 0.048 0.000 0.890 649 L HN 0.194 nan 8.230 nan 0.000 0.432 650 G N -0.711 108.095 108.800 0.009 0.000 2.529 650 G HA2 -0.394 3.567 3.960 0.003 0.000 0.219 650 G HA3 -0.394 3.567 3.960 0.003 0.000 0.219 650 G C 1.488 176.404 174.900 0.027 0.000 1.177 650 G CA 1.061 46.168 45.100 0.012 0.000 0.773 650 G HN 0.475 nan 8.290 nan 0.000 0.573 651 N N 0.301 119.026 118.700 0.042 0.000 2.069 651 N HA -0.120 4.622 4.740 0.003 0.000 0.191 651 N C 2.366 177.910 175.510 0.057 0.000 1.031 651 N CA 1.416 54.504 53.050 0.063 0.000 0.852 651 N CB -0.670 37.855 38.487 0.065 0.000 1.018 651 N HN 0.225 nan 8.380 nan 0.000 0.423 652 V N 1.312 121.257 119.914 0.052 0.000 2.358 652 V HA -0.167 3.955 4.120 0.003 0.000 0.246 652 V C 2.357 178.434 176.094 -0.029 0.000 1.047 652 V CA 0.909 63.226 62.300 0.028 0.000 1.035 652 V CB -0.620 31.228 31.823 0.042 0.000 0.658 652 V HN 0.184 nan 8.190 nan 0.000 0.452 653 L N 0.396 121.586 121.223 -0.055 0.000 1.944 653 L HA -0.189 4.153 4.340 0.003 0.000 0.218 653 L C 2.434 179.237 176.870 -0.113 0.000 1.075 653 L CA 2.089 56.859 54.840 -0.116 0.000 0.767 653 L CB -0.834 41.103 42.059 -0.202 0.000 0.890 653 L HN 0.116 nan 8.230 nan 0.000 0.434 654 V N -0.712 119.174 119.914 -0.046 0.000 2.370 654 V HA -0.422 3.700 4.120 0.003 0.000 0.252 654 V C 2.567 178.607 176.094 -0.090 0.000 1.068 654 V CA 2.052 64.346 62.300 -0.009 0.000 1.061 654 V CB -0.863 31.054 31.823 0.157 0.000 0.656 654 V HN 0.745 nan 8.190 nan 0.000 0.455 655 C N -1.772 117.501 119.300 -0.045 0.000 2.468 655 C HA 0.027 4.488 4.460 0.003 0.000 0.277 655 C C 2.615 177.557 174.990 -0.080 0.000 1.400 655 C CA 0.201 59.191 59.018 -0.047 0.000 1.770 655 C CB -0.567 27.159 27.740 -0.023 0.000 1.905 655 C HN 0.441 nan 8.230 nan 0.000 0.519 656 V N 0.997 120.853 119.914 -0.097 0.000 2.446 656 V HA -0.102 4.020 4.120 0.003 0.000 0.244 656 V C 2.339 178.368 176.094 -0.109 0.000 1.039 656 V CA 1.547 63.819 62.300 -0.046 0.000 1.045 656 V CB -0.416 31.365 31.823 -0.069 0.000 0.681 656 V HN 0.524 nan 8.190 nan 0.000 0.459 657 L N 0.286 121.348 121.223 -0.269 0.000 2.043 657 L HA -0.230 4.112 4.340 0.003 0.000 0.212 657 L C 2.716 179.317 176.870 -0.448 0.000 1.075 657 L CA 1.841 56.460 54.840 -0.367 0.000 0.752 657 L CB -0.959 40.674 42.059 -0.710 0.000 0.891 657 L HN 0.384 nan 8.230 nan 0.000 0.432 658 A N -0.994 121.440 122.820 -0.643 0.000 1.877 658 A HA -0.271 4.051 4.320 0.003 0.000 0.216 658 A C 2.214 179.818 177.584 0.034 0.000 1.186 658 A CA 1.697 53.570 52.037 -0.273 0.000 0.620 658 A CB -1.033 17.917 19.000 -0.085 0.000 0.822 658 A HN 0.541 nan 8.150 nan 0.000 0.443 659 H N -1.987 117.029 119.070 -0.090 0.000 2.319 659 H HA -0.267 4.291 4.556 0.003 0.000 0.297 659 H C 2.194 177.464 175.328 -0.097 0.000 1.097 659 H CA 2.172 58.185 56.048 -0.058 0.000 1.285 659 H CB -0.021 29.718 29.762 -0.039 0.000 1.368 659 H HN 0.663 nan 8.280 nan 0.000 0.495 660 H N -1.294 117.609 119.070 -0.278 0.000 2.363 660 H HA -0.034 4.524 4.556 0.002 0.000 0.301 660 H C 1.122 176.094 175.328 -0.593 0.000 1.074 660 H CA 1.676 57.401 56.048 -0.539 0.000 1.354 660 H CB 0.138 29.497 29.762 -0.672 0.000 1.397 660 H HN 0.277 nan 8.280 nan 0.000 0.516 661 F N -0.440 119.519 119.950 0.015 0.000 2.664 661 F HA 0.234 4.762 4.527 0.002 0.000 0.303 661 F C 1.955 177.798 175.800 0.071 0.000 1.092 661 F CA 0.320 58.347 58.000 0.046 0.000 1.305 661 F CB -0.112 38.948 39.000 0.100 0.000 1.054 661 F HN 0.233 nan 8.300 nan 0.000 0.565 662 G N 1.323 110.220 108.800 0.161 0.000 2.699 662 G HA2 -0.538 3.424 3.960 0.003 0.000 0.408 662 G HA3 -0.538 3.424 3.960 0.003 0.000 0.408 662 G C 1.523 176.545 174.900 0.204 0.000 1.112 662 G CA 1.440 46.627 45.100 0.145 0.000 0.885 662 G HN 0.275 nan 8.290 nan 0.000 0.690 663 K N 0.094 120.583 120.400 0.148 0.000 2.144 663 K HA -0.168 4.153 4.320 0.003 0.000 0.209 663 K C 2.503 179.196 176.600 0.154 0.000 1.047 663 K CA 2.454 58.818 56.287 0.127 0.000 0.927 663 K CB -0.331 32.222 32.500 0.089 0.000 0.716 663 K HN 0.622 nan 8.250 nan 0.000 0.454 664 E N -1.507 118.814 120.200 0.201 0.000 2.338 664 E HA -0.105 4.246 4.350 0.003 0.000 0.197 664 E C -0.406 176.332 176.600 0.229 0.000 1.007 664 E CA 0.161 56.682 56.400 0.201 0.000 0.849 664 E CB 0.059 29.926 29.700 0.279 0.000 0.774 664 E HN 0.208 nan 8.360 nan 0.000 0.506 665 F N 2.010 122.033 119.950 0.123 0.000 2.329 665 F HA 0.160 4.688 4.527 0.002 0.000 0.362 665 F C 0.001 175.854 175.800 0.088 0.000 1.113 665 F CA -0.663 57.395 58.000 0.097 0.000 1.212 665 F CB 0.145 39.228 39.000 0.139 0.000 1.509 665 F HN -0.231 nan 8.300 nan 0.000 0.546 666 T N 2.955 117.446 114.554 -0.105 0.000 2.882 666 T HA 0.313 4.664 4.350 0.003 0.000 0.287 666 T C -1.794 172.809 174.700 -0.162 0.000 1.014 666 T CA -1.701 60.350 62.100 -0.081 0.000 1.049 666 T CB 1.427 70.270 68.868 -0.043 0.000 1.001 666 T HN 0.229 nan 8.240 nan 0.000 0.525 667 P HA -0.105 nan 4.420 nan 0.000 0.217 667 P C -1.419 175.824 177.300 -0.095 0.000 1.162 667 P CA 1.630 64.690 63.100 -0.066 0.000 0.901 667 P CB -1.040 30.645 31.700 -0.024 0.000 0.793 668 P HA -0.076 nan 4.420 nan 0.000 0.217 668 P C 1.595 178.832 177.300 -0.105 0.000 1.151 668 P CA 1.042 64.099 63.100 -0.072 0.000 0.828 668 P CB -0.417 31.255 31.700 -0.047 0.000 0.788 669 V N 0.076 119.890 119.914 -0.166 0.000 2.379 669 V HA -0.231 3.891 4.120 0.003 0.000 0.245 669 V C 2.821 178.745 176.094 -0.284 0.000 1.044 669 V CA 1.793 63.987 62.300 -0.176 0.000 1.036 669 V CB -1.212 30.499 31.823 -0.186 0.000 0.664 669 V HN 0.161 nan 8.190 nan 0.000 0.453 670 Q N 0.408 119.845 119.800 -0.604 0.000 2.077 670 Q HA -0.257 4.084 4.340 0.003 0.000 0.206 670 Q C 2.180 178.150 176.000 -0.050 0.000 0.989 670 Q CA 2.396 57.902 55.803 -0.494 0.000 0.853 670 Q CB -0.342 28.204 28.738 -0.321 0.000 0.907 670 Q HN 0.609 nan 8.270 nan 0.000 0.418 671 A N 0.357 123.146 122.820 -0.051 0.000 1.972 671 A HA -0.058 4.263 4.320 0.003 0.000 0.219 671 A C 2.187 179.776 177.584 0.009 0.000 1.169 671 A CA 1.588 53.625 52.037 0.001 0.000 0.635 671 A CB -0.749 18.242 19.000 -0.015 0.000 0.810 671 A HN 0.584 nan 8.150 nan 0.000 0.446 672 A N -1.939 120.870 122.820 -0.018 0.000 1.970 672 A HA 0.094 4.416 4.320 0.003 0.000 0.216 672 A C 2.011 179.546 177.584 -0.081 0.000 1.170 672 A CA 1.066 53.058 52.037 -0.074 0.000 0.645 672 A CB -0.621 18.295 19.000 -0.140 0.000 0.816 672 A HN 0.523 nan 8.150 nan 0.000 0.447 673 Y N 0.561 120.882 120.300 0.035 0.000 2.242 673 Y HA -0.199 4.352 4.550 0.002 0.000 0.291 673 Y C 2.759 178.725 175.900 0.110 0.000 1.137 673 Y CA 1.801 59.974 58.100 0.120 0.000 1.181 673 Y CB -0.034 38.584 38.460 0.265 0.000 0.989 673 Y HN 0.327 nan 8.280 nan 0.000 0.527 674 Q N 0.268 120.206 119.800 0.231 0.000 2.234 674 Q HA -0.212 4.130 4.340 0.003 0.000 0.206 674 Q C 1.859 177.917 176.000 0.097 0.000 0.980 674 Q CA 1.392 57.290 55.803 0.158 0.000 0.869 674 Q CB -0.242 28.562 28.738 0.111 0.000 0.912 674 Q HN 0.503 nan 8.270 nan 0.000 0.436 675 K N -0.229 120.202 120.400 0.053 0.000 2.228 675 K HA -0.013 4.308 4.320 0.003 0.000 0.202 675 K C 2.121 178.720 176.600 -0.002 0.000 1.051 675 K CA 0.383 56.679 56.287 0.014 0.000 0.960 675 K CB 0.241 32.734 32.500 -0.011 0.000 0.743 675 K HN -0.061 nan 8.250 nan 0.000 0.458 676 V N 0.909 120.825 119.914 0.003 0.000 2.255 676 V HA -0.194 3.928 4.120 0.003 0.000 0.243 676 V C 2.154 178.299 176.094 0.086 0.000 1.038 676 V CA 1.815 64.108 62.300 -0.012 0.000 1.008 676 V CB -0.177 31.587 31.823 -0.098 0.000 0.645 676 V HN 0.251 nan 8.190 nan 0.000 0.449 677 V N -0.954 119.081 119.914 0.201 0.000 3.078 677 V HA -0.020 4.101 4.120 0.003 0.000 0.265 677 V C 2.115 178.265 176.094 0.093 0.000 1.122 677 V CA 1.813 64.238 62.300 0.208 0.000 1.141 677 V CB -0.958 30.984 31.823 0.197 0.000 0.735 677 V HN 0.370 nan 8.190 nan 0.000 0.498 678 A N 0.831 123.687 122.820 0.059 0.000 2.030 678 A HA 0.360 4.682 4.320 0.003 0.000 0.215 678 A C 2.252 179.831 177.584 -0.008 0.000 1.164 678 A CA 1.024 53.077 52.037 0.026 0.000 0.697 678 A CB -0.859 18.157 19.000 0.027 0.000 0.827 678 A HN 0.649 nan 8.150 nan 0.000 0.457 679 G N -0.607 108.179 108.800 -0.024 0.000 2.464 679 G HA2 0.064 4.026 3.960 0.003 0.000 0.217 679 G HA3 0.064 4.026 3.960 0.003 0.000 0.217 679 G C 1.377 176.233 174.900 -0.073 0.000 1.138 679 G CA 1.080 46.144 45.100 -0.059 0.000 0.793 679 G HN 0.242 nan 8.290 nan 0.000 0.539 680 V N 1.615 121.484 119.914 -0.074 0.000 2.270 680 V HA -0.097 4.024 4.120 0.003 0.000 0.245 680 V C 3.319 179.268 176.094 -0.242 0.000 1.043 680 V CA 1.951 64.136 62.300 -0.192 0.000 1.014 680 V CB -0.894 30.815 31.823 -0.190 0.000 0.645 680 V HN 0.424 nan 8.190 nan 0.000 0.447 681 A N 0.830 123.575 122.820 -0.124 0.000 1.917 681 A HA -0.282 4.040 4.320 0.003 0.000 0.219 681 A C 2.021 179.580 177.584 -0.041 0.000 1.182 681 A CA 2.351 54.358 52.037 -0.049 0.000 0.633 681 A CB -0.752 18.277 19.000 0.049 0.000 0.819 681 A HN 0.636 nan 8.150 nan 0.000 0.448 682 N N 0.194 118.867 118.700 -0.046 0.000 2.188 682 N HA -0.038 4.704 4.740 0.003 0.000 0.184 682 N C 1.763 177.249 175.510 -0.039 0.000 1.018 682 N CA 1.500 54.531 53.050 -0.031 0.000 0.858 682 N CB -0.528 37.929 38.487 -0.050 0.000 0.989 682 N HN 0.507 nan 8.380 nan 0.000 0.426 683 A N 0.907 123.681 122.820 -0.076 0.000 1.975 683 A HA 0.120 4.441 4.320 0.003 0.000 0.215 683 A C 2.301 179.892 177.584 0.013 0.000 1.170 683 A CA 0.322 52.358 52.037 -0.002 0.000 0.656 683 A CB -0.506 18.549 19.000 0.090 0.000 0.821 683 A HN 0.152 nan 8.150 nan 0.000 0.449 684 L N -0.685 120.399 121.223 -0.233 0.000 2.131 684 L HA -0.143 4.198 4.340 0.003 0.000 0.210 684 L C 2.461 179.332 176.870 0.002 0.000 1.092 684 L CA 0.981 55.604 54.840 -0.361 0.000 0.759 684 L CB -0.207 41.191 42.059 -1.101 0.000 0.903 684 L HN 0.426 nan 8.230 nan 0.000 0.435 685 A N -2.284 120.575 122.820 0.064 0.000 2.327 685 A HA -0.102 4.220 4.320 0.003 0.000 0.228 685 A C 1.616 179.353 177.584 0.254 0.000 1.275 685 A CA 0.081 52.191 52.037 0.122 0.000 0.875 685 A CB -0.729 18.299 19.000 0.046 0.000 0.925 685 A HN 0.516 nan 8.150 nan 0.000 0.493 686 H N -0.657 118.519 119.070 0.178 0.000 2.755 686 H HA 0.251 4.808 4.556 0.002 0.000 0.273 686 H C 0.255 175.700 175.328 0.195 0.000 1.055 686 H CA 0.135 56.275 56.048 0.153 0.000 1.191 686 H CB 0.283 30.100 29.762 0.091 0.000 1.536 686 H HN 0.300 nan 8.280 nan 0.000 0.529 687 K N 0.744 121.269 120.400 0.209 0.000 2.414 687 K HA 0.059 4.380 4.320 0.003 0.000 0.204 687 K C -0.632 176.129 176.600 0.268 0.000 1.026 687 K CA -0.364 55.991 56.287 0.114 0.000 1.108 687 K CB 0.453 33.011 32.500 0.097 0.000 0.855 687 K HN 0.094 nan 8.250 nan 0.000 0.517 688 Y N 2.140 122.535 120.300 0.159 0.000 2.480 688 Y HA -0.015 4.537 4.550 0.004 0.000 0.338 688 Y C 1.055 177.066 175.900 0.185 0.000 1.220 688 Y CA 0.286 58.481 58.100 0.158 0.000 1.430 688 Y CB 0.424 38.944 38.460 0.101 0.000 1.311 688 Y HN 0.284 nan 8.280 nan 0.000 0.575 689 H N 0.000 119.130 119.070 0.100 0.000 2.539 689 H HA 0.000 4.557 4.556 0.002 0.000 0.296 689 H CA 0.000 56.086 56.048 0.063 0.000 1.023 689 H CB 0.000 29.773 29.762 0.018 0.000 1.292 689 H HN 0.000 nan 8.280 nan 0.000 0.496