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 3f9u_1_A DATA FIRST_RESID 525 DATA SEQUENCE EVHAKFDDYD LGXEYARQHN KPVXLDFTGY GCVNCRKXEL AVWTDPKVSS DATA SEQUENCE IINNDYVLIT LYVDNKTPLT EPVKIXENGT ERTLRTVGDK WSYLQRVKFG DATA SEQUENCE ANAQPFYVLI DNEGNPLNKS YAYDEDISKY INFLQTGLEN YRKEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 525 E C 0.000 176.614 176.600 0.024 0.000 1.382 525 E CA 0.000 56.426 56.400 0.043 0.000 0.976 525 E CB 0.000 29.730 29.700 0.050 0.000 0.812 526 V N 4.084 124.004 119.914 0.010 0.000 2.421 526 V HA 0.049 4.169 4.120 -0.001 0.000 0.271 526 V C 0.059 176.150 176.094 -0.004 0.000 1.031 526 V CA 0.498 62.735 62.300 -0.105 0.000 1.032 526 V CB 0.133 31.727 31.823 -0.382 0.000 1.009 526 V HN 0.318 nan 8.190 nan 0.000 0.477 527 H N 5.938 124.948 119.070 -0.100 0.000 2.652 527 H HA 0.490 5.045 4.556 -0.001 0.000 0.298 527 H C 0.045 175.322 175.328 -0.084 0.000 1.076 527 H CA -0.556 55.452 56.048 -0.068 0.000 1.360 527 H CB 1.329 31.046 29.762 -0.074 0.000 1.421 527 H HN 0.702 nan 8.280 nan 0.000 0.464 528 A N 5.915 128.502 122.820 -0.388 0.000 2.410 528 A HA 0.104 4.423 4.320 -0.001 0.000 0.292 528 A C 1.166 178.399 177.584 -0.585 0.000 1.232 528 A CA -0.457 51.376 52.037 -0.341 0.000 0.893 528 A CB 0.039 18.996 19.000 -0.071 0.000 1.131 528 A HN 0.953 nan 8.150 nan 0.000 0.530 529 K N 1.629 121.726 120.400 -0.504 0.000 1.984 529 K HA 0.034 4.354 4.320 -0.001 0.000 0.209 529 K C -0.600 175.597 176.600 -0.671 0.000 1.046 529 K CA 1.372 57.319 56.287 -0.566 0.000 0.934 529 K CB -0.014 32.372 32.500 -0.191 0.000 0.717 529 K HN 0.691 nan 8.250 nan 0.000 0.438 530 F N -0.018 119.819 119.950 -0.189 0.000 2.588 530 F HA 0.115 4.642 4.527 -0.001 0.000 0.310 530 F C -0.065 175.688 175.800 -0.080 0.000 1.082 530 F CA -1.175 56.752 58.000 -0.122 0.000 0.929 530 F CB 1.717 40.643 39.000 -0.124 0.000 1.254 530 F HN 0.056 nan 8.300 nan 0.000 0.455 531 D N -1.399 119.090 120.400 0.147 0.000 2.440 531 D HA 0.030 4.670 4.640 -0.001 0.000 0.216 531 D C -0.448 175.922 176.300 0.116 0.000 1.150 531 D CA 0.069 54.134 54.000 0.108 0.000 0.832 531 D CB 0.125 41.037 40.800 0.187 0.000 0.992 531 D HN 0.329 nan 8.370 nan 0.000 0.502 532 D N 0.222 120.735 120.400 0.189 0.000 2.392 532 D HA 0.007 4.647 4.640 -0.001 0.000 0.228 532 D C 0.241 176.624 176.300 0.137 0.000 1.074 532 D CA -0.648 53.475 54.000 0.204 0.000 0.838 532 D CB 0.784 41.720 40.800 0.227 0.000 1.067 532 D HN -0.040 nan 8.370 nan 0.000 0.511 533 Y N 4.598 124.914 120.300 0.025 0.000 2.081 533 Y HA -0.294 4.256 4.550 -0.001 0.000 0.280 533 Y C 1.521 177.442 175.900 0.036 0.000 1.163 533 Y CA 1.983 60.081 58.100 -0.003 0.000 1.135 533 Y CB 0.185 38.725 38.460 0.133 0.000 0.970 533 Y HN 0.434 nan 8.280 nan 0.000 0.498 534 D N 0.052 120.516 120.400 0.106 0.000 2.117 534 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 534 D C 2.336 178.565 176.300 -0.118 0.000 0.987 534 D CA 1.755 55.745 54.000 -0.017 0.000 0.829 534 D CB -0.481 40.401 40.800 0.137 0.000 0.961 534 D HN 0.419 nan 8.370 nan 0.000 0.460 535 L N 0.848 122.027 121.223 -0.073 0.000 2.072 535 L HA 0.037 4.377 4.340 -0.001 0.000 0.205 535 L C 1.808 178.362 176.870 -0.526 0.000 1.079 535 L CA 0.622 55.390 54.840 -0.119 0.000 0.752 535 L CB -0.760 41.352 42.059 0.089 0.000 0.906 535 L HN -0.022 nan 8.230 nan 0.000 0.436 539 Y N 1.387 121.576 120.300 -0.184 0.000 2.181 539 Y HA 0.006 4.555 4.550 -0.001 0.000 0.288 539 Y C 2.015 177.942 175.900 0.045 0.000 1.146 539 Y CA 2.850 60.928 58.100 -0.037 0.000 1.164 539 Y CB -0.317 38.048 38.460 -0.158 0.000 0.982 539 Y HN 0.194 nan 8.280 nan 0.000 0.515 540 A N 0.689 123.533 122.820 0.041 0.000 1.902 540 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 540 A C 2.375 179.936 177.584 -0.039 0.000 1.181 540 A CA 1.736 53.771 52.037 -0.004 0.000 0.623 540 A CB -0.821 18.152 19.000 -0.045 0.000 0.818 540 A HN 0.559 nan 8.150 nan 0.000 0.443 541 R N -0.437 120.036 120.500 -0.045 0.000 2.073 541 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 541 R C 2.313 178.567 176.300 -0.078 0.000 1.134 541 R CA 1.856 57.935 56.100 -0.034 0.000 0.952 541 R CB -0.333 29.947 30.300 -0.033 0.000 0.850 541 R HN 0.681 nan 8.270 nan 0.000 0.433 542 Q N -1.096 118.629 119.800 -0.124 0.000 2.226 542 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 542 Q C 1.054 176.792 176.000 -0.436 0.000 0.975 542 Q CA 1.134 56.786 55.803 -0.252 0.000 0.866 542 Q CB 0.092 28.673 28.738 -0.261 0.000 0.915 542 Q HN 0.580 nan 8.270 nan 0.000 0.440 543 H N -0.407 118.500 119.070 -0.271 0.000 2.594 543 H HA 0.160 4.715 4.556 -0.001 0.000 0.279 543 H C -0.156 175.097 175.328 -0.125 0.000 1.042 543 H CA -0.154 55.745 56.048 -0.248 0.000 1.177 543 H CB 0.605 30.115 29.762 -0.421 0.000 1.524 543 H HN 0.255 nan 8.280 nan 0.000 0.537 544 N N 1.903 120.600 118.700 -0.006 0.000 2.725 544 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 544 N C -0.532 175.051 175.510 0.121 0.000 1.031 544 N CA 0.890 53.988 53.050 0.081 0.000 0.720 544 N CB -0.877 37.638 38.487 0.046 0.000 0.930 544 N HN 0.517 nan 8.380 nan 0.000 0.543 545 K N 0.249 120.635 120.400 -0.023 0.000 2.267 545 K HA 0.521 4.840 4.320 -0.001 0.000 0.246 545 K C -2.279 173.930 176.600 -0.651 0.000 0.954 545 K CA -1.660 54.447 56.287 -0.300 0.000 0.824 545 K CB 2.247 34.631 32.500 -0.195 0.000 1.167 545 K HN -0.104 nan 8.250 nan 0.000 0.431 546 P HA 0.136 nan 4.420 nan 0.000 0.274 546 P C -0.531 176.559 177.300 -0.350 0.000 1.256 546 P CA -0.399 62.124 63.100 -0.961 0.000 0.795 546 P CB 0.857 31.870 31.700 -1.145 0.000 1.038 550 D N 2.504 122.803 120.400 -0.167 0.000 2.446 550 D HA 0.407 5.047 4.640 -0.001 0.000 0.251 550 D C -1.050 175.048 176.300 -0.337 0.000 1.137 550 D CA -0.117 53.850 54.000 -0.056 0.000 0.890 550 D CB 0.640 41.543 40.800 0.171 0.000 1.071 550 D HN 0.131 nan 8.370 nan 0.000 0.528 551 F N 2.585 122.434 119.950 -0.168 0.000 2.471 551 F HA 0.360 4.887 4.527 -0.001 0.000 0.365 551 F C 1.357 177.024 175.800 -0.221 0.000 1.095 551 F CA 0.184 58.099 58.000 -0.142 0.000 1.174 551 F CB 1.377 40.390 39.000 0.022 0.000 1.105 551 F HN 0.184 nan 8.300 nan 0.000 0.535 552 T N 1.638 116.097 114.554 -0.159 0.000 2.618 552 T HA 0.870 5.219 4.350 -0.001 0.000 0.293 552 T C -0.815 173.785 174.700 -0.166 0.000 1.093 552 T CA -0.470 61.487 62.100 -0.238 0.000 1.061 552 T CB 1.629 70.248 68.868 -0.415 0.000 1.498 552 T HN 0.765 nan 8.240 nan 0.000 0.494 553 G N -0.329 108.413 108.800 -0.096 0.000 2.732 553 G HA2 0.509 4.469 3.960 -0.001 0.000 0.296 553 G HA3 0.509 4.469 3.960 -0.001 0.000 0.296 553 G C -0.628 174.345 174.900 0.121 0.000 1.448 553 G CA -0.506 44.631 45.100 0.062 0.000 0.911 553 G HN 0.649 nan 8.290 nan 0.000 0.528 554 Y N 1.103 121.569 120.300 0.277 0.000 2.224 554 Y HA 0.042 4.591 4.550 -0.001 0.000 0.289 554 Y C 2.566 178.509 175.900 0.071 0.000 1.146 554 Y CA 1.956 60.125 58.100 0.115 0.000 1.182 554 Y CB 0.268 38.714 38.460 -0.023 0.000 0.983 554 Y HN 0.563 nan 8.280 nan 0.000 0.524 555 G N -1.817 107.103 108.800 0.200 0.000 3.609 555 G HA2 0.119 4.079 3.960 -0.001 0.000 0.280 555 G HA3 0.119 4.079 3.960 -0.001 0.000 0.280 555 G C -0.772 174.162 174.900 0.057 0.000 1.155 555 G CA -0.178 44.988 45.100 0.110 0.000 0.876 555 G HN 0.294 nan 8.290 nan 0.000 0.535 556 C N 1.442 120.768 119.300 0.044 0.000 2.200 556 C HA 0.407 4.867 4.460 -0.001 0.000 0.328 556 C C 1.975 176.941 174.990 -0.040 0.000 1.148 556 C CA -0.503 58.509 59.018 -0.011 0.000 1.624 556 C CB -0.609 27.113 27.740 -0.029 0.000 2.167 556 C HN 0.250 nan 8.230 nan 0.000 0.484 557 V N 5.820 125.702 119.914 -0.054 0.000 2.287 557 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 557 V C 2.165 178.193 176.094 -0.110 0.000 1.053 557 V CA 2.198 64.458 62.300 -0.066 0.000 1.027 557 V CB -0.498 31.287 31.823 -0.063 0.000 0.646 557 V HN 0.817 nan 8.190 nan 0.000 0.447 558 N N -0.618 117.963 118.700 -0.198 0.000 2.309 558 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 558 N C 1.670 177.089 175.510 -0.153 0.000 1.018 558 N CA 1.497 54.341 53.050 -0.344 0.000 0.876 558 N CB -0.743 37.326 38.487 -0.697 0.000 0.972 558 N HN 0.473 nan 8.380 nan 0.000 0.434 559 C N 0.850 120.075 119.300 -0.125 0.000 2.453 559 C HA 0.047 4.506 4.460 -0.001 0.000 0.277 559 C C 2.496 177.399 174.990 -0.145 0.000 1.262 559 C CA 0.263 59.207 59.018 -0.123 0.000 1.718 559 C CB -0.577 27.081 27.740 -0.136 0.000 2.031 559 C HN 0.425 nan 8.230 nan 0.000 0.480 560 R N 1.448 121.890 120.500 -0.096 0.000 2.096 560 R HA 0.033 4.373 4.340 -0.001 0.000 0.235 560 R C 1.100 177.360 176.300 -0.067 0.000 1.127 560 R CA 0.797 56.850 56.100 -0.079 0.000 0.968 560 R CB -0.564 29.717 30.300 -0.031 0.000 0.861 560 R HN 0.633 nan 8.270 nan 0.000 0.440 564 L N 1.308 122.473 121.223 -0.097 0.000 2.109 564 L HA 0.041 4.381 4.340 -0.001 0.000 0.207 564 L C 2.409 179.264 176.870 -0.025 0.000 1.086 564 L CA 1.639 56.463 54.840 -0.026 0.000 0.760 564 L CB -0.147 41.903 42.059 -0.014 0.000 0.910 564 L HN 0.207 nan 8.230 nan 0.000 0.437 565 A N -1.301 121.484 122.820 -0.058 0.000 1.975 565 A HA 0.022 4.342 4.320 -0.001 0.000 0.215 565 A C 2.053 179.597 177.584 -0.066 0.000 1.170 565 A CA 1.298 53.301 52.037 -0.057 0.000 0.656 565 A CB -0.037 18.919 19.000 -0.074 0.000 0.821 565 A HN 0.194 nan 8.150 nan 0.000 0.449 566 V N -3.632 116.220 119.914 -0.103 0.000 3.058 566 V HA 0.007 4.126 4.120 -0.001 0.000 0.233 566 V C 1.879 178.017 176.094 0.074 0.000 1.255 566 V CA 0.126 62.363 62.300 -0.104 0.000 1.267 566 V CB -0.704 30.899 31.823 -0.366 0.000 1.049 566 V HN 0.662 nan 8.190 nan 0.000 0.486 567 W N 1.909 123.096 121.300 -0.188 0.000 2.421 567 W HA -0.085 4.575 4.660 -0.001 0.000 0.270 567 W C 2.611 179.098 176.519 -0.054 0.000 1.233 567 W CA 1.697 58.976 57.345 -0.110 0.000 1.226 567 W CB -1.389 28.019 29.460 -0.086 0.000 1.121 567 W HN 0.482 nan 8.180 nan 0.000 0.579 568 T N -2.769 111.889 114.554 0.172 0.000 3.072 568 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 568 T C 0.417 175.155 174.700 0.062 0.000 1.127 568 T CA 0.464 62.623 62.100 0.098 0.000 1.107 568 T CB -0.339 68.568 68.868 0.065 0.000 0.910 568 T HN -0.005 nan 8.240 nan 0.000 0.513 569 D N 2.449 122.885 120.400 0.059 0.000 2.425 569 D HA 0.156 4.796 4.640 -0.001 0.000 0.247 569 D C -1.523 174.793 176.300 0.028 0.000 1.147 569 D CA -1.882 52.142 54.000 0.039 0.000 0.879 569 D CB 1.255 42.079 40.800 0.040 0.000 1.179 569 D HN -0.039 nan 8.370 nan 0.000 0.456 570 P HA -0.163 nan 4.420 nan 0.000 0.215 570 P C 0.971 178.270 177.300 -0.000 0.000 1.153 570 P CA 1.282 64.386 63.100 0.007 0.000 0.853 570 P CB 0.146 31.850 31.700 0.007 0.000 0.788 571 K N -0.221 120.182 120.400 0.005 0.000 2.057 571 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 571 K C 1.850 178.447 176.600 -0.006 0.000 1.050 571 K CA 1.133 57.420 56.287 0.000 0.000 0.935 571 K CB -0.583 31.921 32.500 0.007 0.000 0.715 571 K HN -0.143 nan 8.250 nan 0.000 0.439 572 V N 1.498 121.418 119.914 0.010 0.000 2.287 572 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 572 V C 2.454 178.501 176.094 -0.078 0.000 1.053 572 V CA 2.281 64.585 62.300 0.007 0.000 1.027 572 V CB -0.578 31.302 31.823 0.096 0.000 0.646 572 V HN 0.597 nan 8.190 nan 0.000 0.447 573 S N -0.918 114.738 115.700 -0.073 0.000 2.387 573 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 573 S C 2.160 176.700 174.600 -0.100 0.000 1.026 573 S CA 1.618 59.742 58.200 -0.127 0.000 0.972 573 S CB -0.560 62.601 63.200 -0.065 0.000 0.814 573 S HN 0.482 nan 8.310 nan 0.000 0.477 574 S N 1.599 117.265 115.700 -0.056 0.000 2.370 574 S HA -0.020 4.449 4.470 -0.001 0.000 0.226 574 S C 1.778 176.355 174.600 -0.039 0.000 1.033 574 S CA 1.381 59.556 58.200 -0.040 0.000 1.011 574 S CB -0.663 62.522 63.200 -0.025 0.000 0.852 574 S HN 0.612 nan 8.310 nan 0.000 0.457 575 I N 0.898 121.443 120.570 -0.041 0.000 2.252 575 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 575 I C 2.154 178.284 176.117 0.020 0.000 1.102 575 I CA 1.078 62.374 61.300 -0.008 0.000 1.385 575 I CB -0.297 37.696 38.000 -0.011 0.000 1.064 575 I HN 0.320 nan 8.210 nan 0.000 0.414 576 I N 0.770 121.278 120.570 -0.103 0.000 2.179 576 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 576 I C 2.161 178.227 176.117 -0.086 0.000 1.088 576 I CA 1.316 62.513 61.300 -0.171 0.000 1.357 576 I CB -0.502 37.232 38.000 -0.443 0.000 1.051 576 I HN 0.298 nan 8.210 nan 0.000 0.409 577 N N 0.996 119.641 118.700 -0.092 0.000 2.188 577 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 577 N C 1.472 176.980 175.510 -0.003 0.000 1.018 577 N CA 1.202 54.228 53.050 -0.039 0.000 0.858 577 N CB -0.403 38.063 38.487 -0.034 0.000 0.989 577 N HN 0.394 nan 8.380 nan 0.000 0.426 578 N N 0.346 119.040 118.700 -0.010 0.000 2.402 578 N HA -0.002 4.737 4.740 -0.001 0.000 0.174 578 N C 0.448 175.943 175.510 -0.025 0.000 1.027 578 N CA 0.678 53.722 53.050 -0.010 0.000 0.891 578 N CB 0.144 38.621 38.487 -0.017 0.000 1.016 578 N HN 0.231 nan 8.380 nan 0.000 0.439 579 D N -1.037 119.345 120.400 -0.030 0.000 2.423 579 D HA 0.074 4.714 4.640 -0.001 0.000 0.212 579 D C -0.070 176.039 176.300 -0.319 0.000 1.060 579 D CA 0.300 54.211 54.000 -0.149 0.000 0.872 579 D CB 0.601 41.304 40.800 -0.163 0.000 1.012 579 D HN 0.171 nan 8.370 nan 0.000 0.503 580 Y N 0.112 120.328 120.300 -0.141 0.000 2.567 580 Y HA 0.416 4.966 4.550 -0.001 0.000 0.333 580 Y C 0.121 175.966 175.900 -0.091 0.000 1.106 580 Y CA -1.019 56.983 58.100 -0.163 0.000 1.157 580 Y CB 1.982 40.324 38.460 -0.196 0.000 1.277 580 Y HN -0.418 nan 8.280 nan 0.000 0.490 581 V N 3.832 123.801 119.914 0.092 0.000 2.328 581 V HA 0.188 4.308 4.120 -0.001 0.000 0.278 581 V C -0.616 175.520 176.094 0.070 0.000 1.021 581 V CA -0.701 61.661 62.300 0.104 0.000 0.838 581 V CB 0.993 32.890 31.823 0.122 0.000 0.999 581 V HN 0.447 nan 8.190 nan 0.000 0.447 582 L N 7.620 128.862 121.223 0.032 0.000 2.360 582 L HA 0.480 4.819 4.340 -0.001 0.000 0.276 582 L C -0.308 176.569 176.870 0.013 0.000 1.121 582 L CA 0.672 55.498 54.840 -0.023 0.000 0.845 582 L CB 0.357 42.348 42.059 -0.113 0.000 1.143 582 L HN 0.507 nan 8.230 nan 0.000 0.452 583 I N 4.571 125.124 120.570 -0.028 0.000 2.410 583 I HA 0.261 4.430 4.170 -0.001 0.000 0.286 583 I C -0.171 175.841 176.117 -0.175 0.000 1.009 583 I CA -0.612 60.651 61.300 -0.062 0.000 1.111 583 I CB 1.651 39.596 38.000 -0.092 0.000 1.262 583 I HN 0.632 nan 8.210 nan 0.000 0.443 584 T N 5.152 119.601 114.554 -0.175 0.000 2.728 584 T HA 0.603 4.953 4.350 -0.001 0.000 0.296 584 T C -0.411 173.996 174.700 -0.488 0.000 0.940 584 T CA -0.594 61.305 62.100 -0.335 0.000 1.013 584 T CB 0.603 69.306 68.868 -0.275 0.000 0.912 584 T HN 0.348 nan 8.240 nan 0.000 0.484 585 L N 4.291 125.106 121.223 -0.680 0.000 2.283 585 L HA 0.368 4.707 4.340 -0.001 0.000 0.281 585 L C -0.756 175.841 176.870 -0.454 0.000 1.033 585 L CA -1.122 53.300 54.840 -0.698 0.000 0.848 585 L CB 0.255 41.616 42.059 -1.165 0.000 1.226 585 L HN 0.680 nan 8.230 nan 0.000 0.429 586 Y N 2.177 122.367 120.300 -0.183 0.000 2.486 586 Y HA 0.068 4.618 4.550 -0.001 0.000 0.348 586 Y C 1.356 177.287 175.900 0.052 0.000 1.000 586 Y CA -0.451 57.549 58.100 -0.166 0.000 1.253 586 Y CB 1.143 39.342 38.460 -0.435 0.000 1.140 586 Y HN 0.484 nan 8.280 nan 0.000 0.526 587 V N -0.824 119.212 119.914 0.203 0.000 3.141 587 V HA -0.116 4.003 4.120 -0.001 0.000 0.265 587 V C 0.711 176.939 176.094 0.223 0.000 1.126 587 V CA 1.613 64.065 62.300 0.254 0.000 1.141 587 V CB -0.225 31.732 31.823 0.224 0.000 0.743 587 V HN 0.790 nan 8.190 nan 0.000 0.492 588 D N -0.643 119.894 120.400 0.229 0.000 2.424 588 D HA 0.106 4.745 4.640 -0.001 0.000 0.220 588 D C 0.541 177.021 176.300 0.301 0.000 1.150 588 D CA -0.465 53.672 54.000 0.230 0.000 0.831 588 D CB -0.855 40.070 40.800 0.209 0.000 0.981 588 D HN 0.431 nan 8.370 nan 0.000 0.500 589 N N 1.704 120.614 118.700 0.350 0.000 2.440 589 N HA -0.055 4.685 4.740 -0.001 0.000 0.265 589 N C 0.719 176.361 175.510 0.221 0.000 1.239 589 N CA 0.083 53.354 53.050 0.368 0.000 0.909 589 N CB 0.836 39.554 38.487 0.385 0.000 1.066 589 N HN -0.130 nan 8.380 nan 0.000 0.474 590 K N 1.447 121.936 120.400 0.149 0.000 2.426 590 K HA 0.071 4.390 4.320 -0.001 0.000 0.193 590 K C 0.010 176.655 176.600 0.075 0.000 1.028 590 K CA 0.214 56.554 56.287 0.088 0.000 1.047 590 K CB -0.480 32.046 32.500 0.042 0.000 0.821 590 K HN 0.516 nan 8.250 nan 0.000 0.513 591 T N 4.755 119.363 114.554 0.090 0.000 2.822 591 T HA 0.018 4.368 4.350 -0.001 0.000 0.288 591 T C -2.501 172.246 174.700 0.078 0.000 0.991 591 T CA -0.731 61.417 62.100 0.079 0.000 1.176 591 T CB 0.290 69.219 68.868 0.102 0.000 0.951 591 T HN 0.001 nan 8.240 nan 0.000 0.526 592 P HA 0.185 nan 4.420 nan 0.000 0.271 592 P C 0.246 177.575 177.300 0.047 0.000 1.216 592 P CA -0.436 62.690 63.100 0.044 0.000 0.776 592 P CB 0.471 32.189 31.700 0.030 0.000 0.881 593 L N 1.592 122.836 121.223 0.035 0.000 2.476 593 L HA 0.038 4.377 4.340 -0.001 0.000 0.264 593 L C 1.940 178.824 176.870 0.023 0.000 1.224 593 L CA 0.198 55.054 54.840 0.027 0.000 0.821 593 L CB -0.283 41.776 42.059 0.000 0.000 1.101 593 L HN 0.426 nan 8.230 nan 0.000 0.488 594 T N -0.142 114.426 114.554 0.023 0.000 2.788 594 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 594 T C 0.269 174.974 174.700 0.009 0.000 1.044 594 T CA 1.386 63.498 62.100 0.020 0.000 1.139 594 T CB -0.217 68.665 68.868 0.023 0.000 0.867 594 T HN 0.743 nan 8.240 nan 0.000 0.454 595 E N 0.458 120.659 120.200 0.001 0.000 2.372 595 E HA 0.431 4.781 4.350 -0.001 0.000 0.279 595 E C -3.262 173.327 176.600 -0.019 0.000 0.946 595 E CA -2.379 54.016 56.400 -0.007 0.000 0.769 595 E CB 1.454 31.149 29.700 -0.008 0.000 1.230 595 E HN -0.099 nan 8.360 nan 0.000 0.442 596 P HA 0.067 nan 4.420 nan 0.000 0.269 596 P C -0.586 176.682 177.300 -0.053 0.000 1.217 596 P CA -0.387 62.691 63.100 -0.036 0.000 0.783 596 P CB 0.630 32.311 31.700 -0.032 0.000 0.898 597 V N 2.034 121.901 119.914 -0.079 0.000 2.525 597 V HA 0.255 4.375 4.120 -0.001 0.000 0.299 597 V C 0.299 176.315 176.094 -0.130 0.000 1.034 597 V CA -0.744 61.493 62.300 -0.105 0.000 0.863 597 V CB 1.663 33.404 31.823 -0.137 0.000 0.999 597 V HN 0.423 nan 8.190 nan 0.000 0.423 598 K N 4.921 125.254 120.400 -0.112 0.000 2.205 598 K HA 0.690 5.010 4.320 -0.001 0.000 0.279 598 K C -0.570 175.935 176.600 -0.158 0.000 1.027 598 K CA -0.306 55.911 56.287 -0.116 0.000 0.932 598 K CB 1.437 33.891 32.500 -0.076 0.000 1.032 598 K HN 0.666 nan 8.250 nan 0.000 0.466 602 N N 2.284 120.996 118.700 0.021 0.000 2.727 602 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 602 N C -0.736 174.775 175.510 0.002 0.000 1.048 602 N CA 1.422 54.474 53.050 0.004 0.000 0.714 602 N CB -0.697 37.787 38.487 -0.005 0.000 0.959 602 N HN 0.564 nan 8.380 nan 0.000 0.544 603 G N -0.196 108.605 108.800 0.003 0.000 4.713 603 G HA2 0.596 4.555 3.960 -0.001 0.000 0.318 603 G HA3 0.596 4.555 3.960 -0.001 0.000 0.318 603 G C 0.190 175.092 174.900 0.004 0.000 1.435 603 G CA 0.571 45.675 45.100 0.006 0.000 0.965 603 G HN 0.496 nan 8.290 nan 0.000 0.542 604 T N -0.553 114.005 114.554 0.007 0.000 2.887 604 T HA 0.714 5.064 4.350 -0.001 0.000 0.288 604 T C -0.204 174.494 174.700 -0.003 0.000 1.021 604 T CA -0.723 61.377 62.100 0.001 0.000 1.000 604 T CB 1.669 70.537 68.868 0.000 0.000 1.034 604 T HN 0.262 nan 8.240 nan 0.000 0.467 605 E N 0.563 120.755 120.200 -0.013 0.000 2.338 605 E HA 0.588 4.937 4.350 -0.001 0.000 0.272 605 E C 0.036 176.618 176.600 -0.031 0.000 1.029 605 E CA -0.385 55.999 56.400 -0.026 0.000 0.872 605 E CB 0.440 30.124 29.700 -0.027 0.000 1.015 605 E HN 0.863 nan 8.360 nan 0.000 0.417 606 R N 2.019 122.488 120.500 -0.052 0.000 2.740 606 R HA 0.460 4.799 4.340 -0.001 0.000 0.273 606 R C -0.920 175.329 176.300 -0.085 0.000 0.998 606 R CA -0.644 55.423 56.100 -0.055 0.000 0.900 606 R CB 1.661 31.934 30.300 -0.045 0.000 1.223 606 R HN 0.532 nan 8.270 nan 0.000 0.466 607 T N 2.966 117.479 114.554 -0.069 0.000 2.772 607 T HA 0.540 4.890 4.350 -0.001 0.000 0.288 607 T C -0.159 174.496 174.700 -0.075 0.000 0.994 607 T CA -0.364 61.691 62.100 -0.075 0.000 0.951 607 T CB 0.316 69.154 68.868 -0.050 0.000 0.933 607 T HN 0.433 nan 8.240 nan 0.000 0.447 608 L N 3.942 125.101 121.223 -0.106 0.000 2.292 608 L HA 0.547 4.886 4.340 -0.001 0.000 0.284 608 L C 1.332 178.167 176.870 -0.058 0.000 1.065 608 L CA -0.543 54.243 54.840 -0.090 0.000 0.806 608 L CB 1.165 43.133 42.059 -0.151 0.000 1.175 608 L HN 0.606 nan 8.230 nan 0.000 0.431 609 R N 0.174 120.658 120.500 -0.026 0.000 2.507 609 R HA 0.149 4.488 4.340 -0.001 0.000 0.230 609 R C 0.170 176.476 176.300 0.011 0.000 0.897 609 R CA 0.185 56.279 56.100 -0.010 0.000 1.006 609 R CB 0.968 31.266 30.300 -0.003 0.000 1.341 609 R HN 0.756 nan 8.270 nan 0.000 0.604 610 T N -2.599 111.971 114.554 0.027 0.000 2.924 610 T HA 0.276 4.625 4.350 -0.001 0.000 0.291 610 T C 1.348 176.095 174.700 0.078 0.000 1.045 610 T CA -0.807 61.329 62.100 0.059 0.000 1.015 610 T CB 2.279 71.195 68.868 0.080 0.000 1.103 610 T HN -0.226 nan 8.240 nan 0.000 0.496 611 V N 1.890 121.879 119.914 0.126 0.000 2.370 611 V HA -0.135 3.985 4.120 -0.001 0.000 0.252 611 V C 2.843 179.096 176.094 0.264 0.000 1.068 611 V CA 2.618 65.036 62.300 0.198 0.000 1.061 611 V CB -1.475 30.519 31.823 0.284 0.000 0.656 611 V HN 1.115 nan 8.190 nan 0.000 0.455 612 G N -0.521 108.430 108.800 0.253 0.000 2.408 612 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 612 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 612 G C 1.215 176.240 174.900 0.209 0.000 1.150 612 G CA 0.913 46.178 45.100 0.275 0.000 0.776 612 G HN 0.531 nan 8.290 nan 0.000 0.542 613 D N 0.557 121.033 120.400 0.126 0.000 2.097 613 D HA -0.093 4.547 4.640 -0.001 0.000 0.195 613 D C 2.215 178.550 176.300 0.059 0.000 0.989 613 D CA 1.122 55.171 54.000 0.081 0.000 0.827 613 D CB -0.246 40.571 40.800 0.028 0.000 0.966 613 D HN 0.410 nan 8.370 nan 0.000 0.456 614 K N 0.133 120.515 120.400 -0.030 0.000 2.034 614 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 614 K C 2.165 178.636 176.600 -0.216 0.000 1.051 614 K CA 1.625 57.790 56.287 -0.203 0.000 0.931 614 K CB -0.340 31.918 32.500 -0.403 0.000 0.715 614 K HN 0.188 nan 8.250 nan 0.000 0.446 615 W N 0.750 122.165 121.300 0.192 0.000 2.436 615 W HA -0.011 4.648 4.660 -0.001 0.000 0.284 615 W C 2.524 179.207 176.519 0.274 0.000 1.225 615 W CA 0.603 58.103 57.345 0.259 0.000 1.271 615 W CB -0.126 29.473 29.460 0.232 0.000 1.114 615 W HN 0.088 nan 8.180 nan 0.000 0.559 616 S N -0.117 115.796 115.700 0.356 0.000 2.359 616 S HA -0.313 4.157 4.470 -0.001 0.000 0.224 616 S C 1.486 176.165 174.600 0.132 0.000 1.035 616 S CA 1.793 60.117 58.200 0.205 0.000 1.018 616 S CB -0.915 62.376 63.200 0.151 0.000 0.876 616 S HN 0.423 nan 8.310 nan 0.000 0.448 617 Y N 1.968 122.278 120.300 0.016 0.000 2.163 617 Y HA -0.007 4.542 4.550 -0.001 0.000 0.288 617 Y C 1.901 177.774 175.900 -0.045 0.000 1.136 617 Y CA 1.254 59.330 58.100 -0.039 0.000 1.147 617 Y CB -0.444 37.974 38.460 -0.071 0.000 0.987 617 Y HN 0.122 nan 8.280 nan 0.000 0.509 618 L N 0.310 121.504 121.223 -0.047 0.000 2.141 618 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 618 L C 2.686 179.529 176.870 -0.045 0.000 1.094 618 L CA 1.582 56.351 54.840 -0.119 0.000 0.763 618 L CB -0.632 41.412 42.059 -0.024 0.000 0.908 618 L HN 0.350 nan 8.230 nan 0.000 0.437 619 Q N 0.242 120.067 119.800 0.041 0.000 2.096 619 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 619 Q C 2.366 178.191 176.000 -0.292 0.000 0.982 619 Q CA 1.614 57.248 55.803 -0.281 0.000 0.850 619 Q CB 0.128 28.462 28.738 -0.673 0.000 0.901 619 Q HN 0.462 nan 8.270 nan 0.000 0.422 620 R N -0.445 119.879 120.500 -0.293 0.000 2.057 620 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 620 R C 2.491 178.599 176.300 -0.320 0.000 1.136 620 R CA 1.592 57.514 56.100 -0.296 0.000 0.952 620 R CB -0.451 29.697 30.300 -0.254 0.000 0.848 620 R HN 0.325 nan 8.270 nan 0.000 0.430 621 V N -0.452 119.184 119.914 -0.463 0.000 2.548 621 V HA -0.070 4.049 4.120 -0.001 0.000 0.249 621 V C 1.802 177.685 176.094 -0.352 0.000 1.055 621 V CA 1.385 63.428 62.300 -0.428 0.000 1.065 621 V CB -0.303 31.163 31.823 -0.596 0.000 0.681 621 V HN 0.110 nan 8.190 nan 0.000 0.462 622 K N -0.296 119.847 120.400 -0.429 0.000 2.166 622 K HA 0.201 4.521 4.320 -0.001 0.000 0.201 622 K C 1.574 177.753 176.600 -0.701 0.000 1.052 622 K CA 1.197 57.110 56.287 -0.623 0.000 0.969 622 K CB -0.057 31.910 32.500 -0.889 0.000 0.761 622 K HN 0.621 nan 8.250 nan 0.000 0.459 623 F N -0.229 119.671 119.950 -0.083 0.000 2.706 623 F HA 0.285 4.811 4.527 -0.001 0.000 0.313 623 F C 1.034 176.755 175.800 -0.131 0.000 1.096 623 F CA -0.101 57.883 58.000 -0.026 0.000 1.219 623 F CB 0.442 39.499 39.000 0.096 0.000 1.051 623 F HN 0.128 nan 8.300 nan 0.000 0.568 624 G N 1.324 110.072 108.800 -0.088 0.000 2.249 624 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.273 624 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.273 624 G C 0.057 174.826 174.900 -0.219 0.000 1.036 624 G CA 0.251 45.277 45.100 -0.124 0.000 0.824 624 G HN 0.749 nan 8.290 nan 0.000 0.504 625 A N -0.585 121.995 122.820 -0.400 0.000 2.435 625 A HA 0.798 5.117 4.320 -0.001 0.000 0.304 625 A C 0.390 177.668 177.584 -0.510 0.000 1.064 625 A CA 0.088 51.755 52.037 -0.616 0.000 0.727 625 A CB 1.150 19.264 19.000 -1.476 0.000 1.284 625 A HN 0.868 nan 8.150 nan 0.000 0.415 626 N N 0.091 118.569 118.700 -0.370 0.000 2.160 626 N HA 0.400 5.139 4.740 -0.001 0.000 0.226 626 N C -0.053 175.341 175.510 -0.193 0.000 1.256 626 N CA 0.553 53.456 53.050 -0.246 0.000 0.890 626 N CB 0.698 39.092 38.487 -0.154 0.000 1.116 626 N HN 0.744 nan 8.380 nan 0.000 0.517 627 A N 0.081 122.766 122.820 -0.225 0.000 2.322 627 A HA 0.812 5.131 4.320 -0.001 0.000 0.327 627 A C -0.927 176.607 177.584 -0.084 0.000 1.134 627 A CA -0.402 51.559 52.037 -0.125 0.000 0.831 627 A CB 1.178 20.124 19.000 -0.089 0.000 1.288 627 A HN 0.131 nan 8.150 nan 0.000 0.472 628 Q N 0.724 120.497 119.800 -0.045 0.000 2.387 628 Q HA 0.572 4.912 4.340 -0.001 0.000 0.273 628 Q C -2.658 173.302 176.000 -0.067 0.000 1.089 628 Q CA -1.699 54.086 55.803 -0.029 0.000 0.824 628 Q CB 1.784 30.508 28.738 -0.023 0.000 1.367 628 Q HN 0.584 nan 8.270 nan 0.000 0.443 629 P HA 0.227 nan 4.420 nan 0.000 0.275 629 P C -1.306 175.892 177.300 -0.171 0.000 1.228 629 P CA -0.145 62.834 63.100 -0.202 0.000 0.786 629 P CB 0.529 32.084 31.700 -0.242 0.000 0.927 630 F N 2.876 122.546 119.950 -0.467 0.000 2.585 630 F HA 0.439 4.966 4.527 -0.001 0.000 0.319 630 F C -1.679 173.942 175.800 -0.298 0.000 1.165 630 F CA -0.817 57.005 58.000 -0.296 0.000 0.949 630 F CB 1.276 40.182 39.000 -0.156 0.000 1.218 630 F HN 0.163 nan 8.300 nan 0.000 0.453 631 Y N 5.070 125.186 120.300 -0.307 0.000 2.352 631 Y HA 0.724 5.274 4.550 -0.001 0.000 0.339 631 Y C -0.735 175.011 175.900 -0.256 0.000 0.992 631 Y CA -1.319 56.717 58.100 -0.106 0.000 1.100 631 Y CB 1.867 40.409 38.460 0.136 0.000 1.192 631 Y HN 0.361 nan 8.280 nan 0.000 0.458 632 V N 4.677 124.590 119.914 -0.002 0.000 2.588 632 V HA 0.442 4.561 4.120 -0.001 0.000 0.304 632 V C -0.541 175.562 176.094 0.015 0.000 1.042 632 V CA -1.060 61.189 62.300 -0.085 0.000 0.877 632 V CB 2.016 33.596 31.823 -0.404 0.000 0.996 632 V HN 0.603 nan 8.190 nan 0.000 0.425 633 L N 6.170 127.399 121.223 0.010 0.000 2.282 633 L HA 0.715 5.054 4.340 -0.001 0.000 0.288 633 L C -0.372 176.537 176.870 0.065 0.000 1.033 633 L CA -0.406 54.416 54.840 -0.030 0.000 0.807 633 L CB 1.347 43.286 42.059 -0.200 0.000 1.209 633 L HN 0.681 nan 8.230 nan 0.000 0.423 634 I N -0.986 119.643 120.570 0.099 0.000 2.828 634 I HA 0.583 4.753 4.170 -0.001 0.000 0.302 634 I C -0.854 175.330 176.117 0.111 0.000 1.101 634 I CA -0.952 60.433 61.300 0.141 0.000 1.031 634 I CB 2.258 40.388 38.000 0.218 0.000 1.231 634 I HN 0.487 nan 8.210 nan 0.000 0.427 635 D N 2.621 123.120 120.400 0.164 0.000 2.440 635 D HA 0.132 4.771 4.640 -0.001 0.000 0.269 635 D C 0.175 176.574 176.300 0.165 0.000 1.249 635 D CA -0.318 53.817 54.000 0.225 0.000 1.055 635 D CB 0.215 41.187 40.800 0.285 0.000 1.104 635 D HN 0.720 nan 8.370 nan 0.000 0.561 636 N N -1.189 117.626 118.700 0.191 0.000 2.515 636 N HA -0.022 4.717 4.740 -0.001 0.000 0.185 636 N C 0.624 176.185 175.510 0.084 0.000 1.109 636 N CA 0.303 53.416 53.050 0.106 0.000 0.903 636 N CB 0.189 38.738 38.487 0.104 0.000 0.969 636 N HN 0.458 nan 8.380 nan 0.000 0.450 637 E N -0.556 119.706 120.200 0.104 0.000 2.481 637 E HA 0.141 4.491 4.350 -0.001 0.000 0.198 637 E C 0.852 177.532 176.600 0.134 0.000 1.027 637 E CA -0.015 56.444 56.400 0.098 0.000 0.900 637 E CB 0.531 30.278 29.700 0.078 0.000 0.993 637 E HN 0.379 nan 8.360 nan 0.000 0.482 638 G N 2.009 110.909 108.800 0.167 0.000 2.175 638 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.244 638 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.244 638 G C -0.040 174.996 174.900 0.226 0.000 0.982 638 G CA -0.273 44.966 45.100 0.232 0.000 0.641 638 G HN 0.153 nan 8.290 nan 0.000 0.527 639 N N 2.143 120.948 118.700 0.176 0.000 2.483 639 N HA 0.394 5.134 4.740 -0.001 0.000 0.264 639 N C -2.621 172.999 175.510 0.184 0.000 1.197 639 N CA -0.811 52.338 53.050 0.165 0.000 0.927 639 N CB 0.776 39.337 38.487 0.122 0.000 1.065 639 N HN 0.178 nan 8.380 nan 0.000 0.461 640 P HA 0.128 nan 4.420 nan 0.000 0.271 640 P C 0.411 177.793 177.300 0.137 0.000 1.216 640 P CA -0.083 63.132 63.100 0.190 0.000 0.776 640 P CB 0.667 32.504 31.700 0.227 0.000 0.881 641 L N 1.250 122.538 121.223 0.108 0.000 2.640 641 L HA 0.317 4.656 4.340 -0.001 0.000 0.230 641 L C 0.715 177.617 176.870 0.054 0.000 1.123 641 L CA 0.515 55.403 54.840 0.081 0.000 0.900 641 L CB -0.242 41.862 42.059 0.074 0.000 1.146 641 L HN 0.438 nan 8.230 nan 0.000 0.484 642 N N -0.874 117.874 118.700 0.079 0.000 3.348 642 N HA 0.157 4.897 4.740 -0.001 0.000 0.233 642 N C -1.347 174.265 175.510 0.170 0.000 1.440 642 N CA -0.661 52.452 53.050 0.106 0.000 0.887 642 N CB 1.450 39.970 38.487 0.054 0.000 1.410 642 N HN -0.264 nan 8.380 nan 0.000 0.502 643 K N 0.587 121.102 120.400 0.191 0.000 2.414 643 K HA 0.159 4.478 4.320 -0.001 0.000 0.272 643 K C 0.412 177.159 176.600 0.245 0.000 0.993 643 K CA -0.043 56.353 56.287 0.182 0.000 0.964 643 K CB 0.186 32.768 32.500 0.136 0.000 0.925 643 K HN 0.706 nan 8.250 nan 0.000 0.487 644 S N 1.625 117.401 115.700 0.126 0.000 2.608 644 S HA 0.189 4.658 4.470 -0.001 0.000 0.261 644 S C -0.436 174.065 174.600 -0.165 0.000 1.314 644 S CA -0.431 57.743 58.200 -0.043 0.000 0.992 644 S CB 0.492 63.456 63.200 -0.395 0.000 0.935 644 S HN 0.554 nan 8.310 nan 0.000 0.564 645 Y N -0.280 119.692 120.300 -0.546 0.000 2.406 645 Y HA 0.616 5.166 4.550 -0.001 0.000 0.340 645 Y C 0.125 175.900 175.900 -0.208 0.000 0.975 645 Y CA -0.396 57.383 58.100 -0.535 0.000 1.056 645 Y CB 1.400 39.100 38.460 -1.266 0.000 1.210 645 Y HN 1.077 nan 8.280 nan 0.000 0.448 646 A N 3.811 126.560 122.820 -0.118 0.000 3.936 646 A HA 0.355 4.674 4.320 -0.001 0.000 0.160 646 A C -1.841 175.866 177.584 0.205 0.000 1.286 646 A CA -0.309 51.791 52.037 0.105 0.000 1.236 646 A CB -0.239 18.832 19.000 0.119 0.000 1.604 646 A HN 0.694 nan 8.150 nan 0.000 0.674 647 Y N 1.597 121.908 120.300 0.018 0.000 2.425 647 Y HA 0.532 5.082 4.550 -0.001 0.000 0.347 647 Y C -1.032 174.868 175.900 -0.000 0.000 0.976 647 Y CA -0.875 57.251 58.100 0.044 0.000 1.190 647 Y CB 0.481 38.943 38.460 0.004 0.000 1.136 647 Y HN 0.530 nan 8.280 nan 0.000 0.517 648 D N 4.989 125.179 120.400 -0.349 0.000 2.688 648 D HA 0.098 4.738 4.640 -0.001 0.000 0.210 648 D C -0.742 175.425 176.300 -0.222 0.000 1.333 648 D CA -0.347 53.459 54.000 -0.324 0.000 0.920 648 D CB 1.108 41.762 40.800 -0.243 0.000 1.554 648 D HN 0.765 nan 8.370 nan 0.000 0.579 649 E N 1.752 121.751 120.200 -0.336 0.000 2.321 649 E HA 0.017 4.366 4.350 -0.001 0.000 0.189 649 E C -0.262 176.280 176.600 -0.098 0.000 1.125 649 E CA -0.050 56.211 56.400 -0.233 0.000 1.005 649 E CB 0.385 29.940 29.700 -0.240 0.000 1.140 649 E HN 0.234 nan 8.360 nan 0.000 0.457 650 D N 0.897 121.285 120.400 -0.020 0.000 2.365 650 D HA 0.075 4.714 4.640 -0.001 0.000 0.237 650 D C 0.983 177.323 176.300 0.067 0.000 1.190 650 D CA -0.146 53.872 54.000 0.030 0.000 0.867 650 D CB 0.588 41.424 40.800 0.060 0.000 1.050 650 D HN 0.095 nan 8.370 nan 0.000 0.491 651 I N 2.018 122.609 120.570 0.035 0.000 2.163 651 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 651 I C 2.383 178.559 176.117 0.097 0.000 1.085 651 I CA 0.686 62.020 61.300 0.055 0.000 1.347 651 I CB -0.124 37.895 38.000 0.032 0.000 1.044 651 I HN 0.300 nan 8.210 nan 0.000 0.408 652 S N 0.259 116.005 115.700 0.076 0.000 2.359 652 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 652 S C 2.047 176.709 174.600 0.103 0.000 1.035 652 S CA 1.514 59.759 58.200 0.075 0.000 1.018 652 S CB -0.234 62.999 63.200 0.056 0.000 0.876 652 S HN 0.335 nan 8.310 nan 0.000 0.448 653 K N -0.466 120.017 120.400 0.139 0.000 2.057 653 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 653 K C 2.032 178.777 176.600 0.243 0.000 1.049 653 K CA 1.328 57.736 56.287 0.202 0.000 0.931 653 K CB -0.261 32.385 32.500 0.243 0.000 0.714 653 K HN 0.388 nan 8.250 nan 0.000 0.440 654 Y N 1.197 121.502 120.300 0.008 0.000 2.163 654 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 654 Y C 1.838 177.703 175.900 -0.059 0.000 1.136 654 Y CA 1.435 59.399 58.100 -0.227 0.000 1.147 654 Y CB -0.083 38.175 38.460 -0.336 0.000 0.987 654 Y HN 0.001 nan 8.280 nan 0.000 0.509 655 I N 0.238 120.851 120.570 0.072 0.000 2.151 655 I HA -0.411 3.759 4.170 -0.001 0.000 0.243 655 I C 2.280 178.383 176.117 -0.023 0.000 1.080 655 I CA 2.037 63.337 61.300 -0.001 0.000 1.339 655 I CB -0.510 37.509 38.000 0.032 0.000 1.039 655 I HN 0.289 nan 8.210 nan 0.000 0.409 656 N N 0.830 119.552 118.700 0.037 0.000 2.120 656 N HA -0.265 4.474 4.740 -0.001 0.000 0.188 656 N C 1.858 177.402 175.510 0.057 0.000 1.024 656 N CA 1.334 54.414 53.050 0.050 0.000 0.852 656 N CB -0.333 38.204 38.487 0.084 0.000 1.003 656 N HN 0.295 nan 8.380 nan 0.000 0.424 657 F N 1.013 120.896 119.950 -0.112 0.000 2.065 657 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 657 F C 1.815 177.476 175.800 -0.232 0.000 1.112 657 F CA 1.489 59.390 58.000 -0.166 0.000 1.212 657 F CB -0.568 38.246 39.000 -0.310 0.000 0.975 657 F HN 0.093 nan 8.300 nan 0.000 0.476 658 L N -0.193 120.739 121.223 -0.485 0.000 2.027 658 L HA -0.213 4.126 4.340 -0.001 0.000 0.206 658 L C 2.615 179.371 176.870 -0.189 0.000 1.074 658 L CA 1.511 56.024 54.840 -0.545 0.000 0.745 658 L CB -0.838 40.945 42.059 -0.459 0.000 0.898 658 L HN 0.236 nan 8.230 nan 0.000 0.433 659 Q N -0.817 118.916 119.800 -0.112 0.000 2.119 659 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 659 Q C 2.184 178.161 176.000 -0.040 0.000 0.972 659 Q CA 1.856 57.632 55.803 -0.044 0.000 0.847 659 Q CB -0.233 28.489 28.738 -0.026 0.000 0.903 659 Q HN 0.475 nan 8.270 nan 0.000 0.433 660 T N 0.455 114.978 114.554 -0.051 0.000 2.708 660 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 660 T C 1.828 176.504 174.700 -0.039 0.000 1.037 660 T CA 1.356 63.439 62.100 -0.028 0.000 1.146 660 T CB -0.652 68.214 68.868 -0.002 0.000 0.865 660 T HN 0.561 nan 8.240 nan 0.000 0.435 661 G N 1.320 110.058 108.800 -0.105 0.000 2.440 661 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 661 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 661 G C 1.515 176.418 174.900 0.004 0.000 1.154 661 G CA 0.820 45.878 45.100 -0.070 0.000 0.767 661 G HN 0.395 nan 8.290 nan 0.000 0.552 662 L N 0.587 121.806 121.223 -0.006 0.000 2.056 662 L HA 0.105 4.444 4.340 -0.001 0.000 0.207 662 L C 2.689 179.561 176.870 0.002 0.000 1.078 662 L CA 1.907 56.706 54.840 -0.069 0.000 0.749 662 L CB -0.636 41.365 42.059 -0.096 0.000 0.901 662 L HN 0.365 nan 8.230 nan 0.000 0.433 663 E N -0.647 119.553 120.200 -0.000 0.000 2.077 663 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 663 E C 1.870 178.480 176.600 0.017 0.000 0.989 663 E CA 1.300 57.703 56.400 0.005 0.000 0.800 663 E CB -0.159 29.541 29.700 -0.000 0.000 0.746 663 E HN 0.486 nan 8.360 nan 0.000 0.452 664 N N 0.046 118.764 118.700 0.029 0.000 2.188 664 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 664 N C 1.580 177.123 175.510 0.055 0.000 1.018 664 N CA 0.863 53.934 53.050 0.036 0.000 0.858 664 N CB -0.370 38.143 38.487 0.042 0.000 0.989 664 N HN 0.226 nan 8.380 nan 0.000 0.426 665 Y N 1.991 122.254 120.300 -0.061 0.000 2.114 665 Y HA -0.107 4.442 4.550 -0.001 0.000 0.284 665 Y C 2.146 178.005 175.900 -0.069 0.000 1.143 665 Y CA 1.652 59.708 58.100 -0.074 0.000 1.135 665 Y CB -0.149 38.235 38.460 -0.127 0.000 0.980 665 Y HN -0.073 nan 8.280 nan 0.000 0.499 666 R N 0.157 120.648 120.500 -0.016 0.000 2.237 666 R HA -0.091 4.249 4.340 -0.001 0.000 0.219 666 R C 2.027 178.256 176.300 -0.119 0.000 1.080 666 R CA 1.082 57.127 56.100 -0.092 0.000 0.995 666 R CB -0.085 30.209 30.300 -0.010 0.000 0.875 666 R HN 0.338 nan 8.270 nan 0.000 0.462 667 K N 0.589 120.933 120.400 -0.095 0.000 2.305 667 K HA -0.068 4.252 4.320 -0.001 0.000 0.199 667 K C 0.953 177.490 176.600 -0.105 0.000 1.047 667 K CA 0.742 56.982 56.287 -0.078 0.000 0.976 667 K CB 0.262 32.737 32.500 -0.043 0.000 0.765 667 K HN 0.307 nan 8.250 nan 0.000 0.474 668 E N 1.003 121.106 120.200 -0.161 0.000 2.505 668 E HA -0.029 4.321 4.350 -0.001 0.000 0.197 668 E C 0.091 176.589 176.600 -0.170 0.000 1.111 668 E CA 0.512 56.816 56.400 -0.160 0.000 0.887 668 E CB 0.164 29.744 29.700 -0.200 0.000 0.913 668 E HN 0.122 nan 8.360 nan 0.000 0.517 669 K N 0.000 120.302 120.400 -0.163 0.000 2.780 669 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 669 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 669 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 669 K HN 0.000 nan 8.250 nan 0.000 0.543