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 2wlb_1_A DATA FIRST_RESID 516 DATA SEQUENCE GTGIKVFFVT PEGREIMIEG NEGDSILDLA HANNIDLEGA CEGSVACSTC DATA SEQUENCE HVIVDPEHYE LLDPPEEDEE DMLDLAFGLE ETSRLGCQVL LRKDLDGIRV DATA SEQUENCE RIP 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 516 G HA2 0.000 nan 3.960 nan 0.000 0.244 516 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 516 G C 0.000 174.907 174.900 0.012 0.000 0.946 516 G CA 0.000 45.107 45.100 0.012 0.000 0.502 517 T N -1.876 112.685 114.554 0.012 0.000 3.051 517 T HA 0.335 4.682 4.350 -0.005 0.000 0.255 517 T C 1.326 176.034 174.700 0.013 0.000 1.085 517 T CA 1.212 63.319 62.100 0.012 0.000 1.109 517 T CB 0.016 68.890 68.868 0.010 0.000 0.921 517 T HN 1.326 nan 8.240 nan 0.000 0.488 518 G N 1.272 110.080 108.800 0.014 0.000 2.403 518 G HA2 0.554 4.511 3.960 -0.005 0.000 0.259 518 G HA3 0.554 4.511 3.960 -0.005 0.000 0.259 518 G C -0.713 174.197 174.900 0.017 0.000 1.244 518 G CA -0.687 44.422 45.100 0.016 0.000 0.849 518 G HN 0.568 nan 8.290 nan 0.000 0.532 519 I N 1.896 122.476 120.570 0.016 0.000 2.382 519 I HA 0.216 4.383 4.170 -0.005 0.000 0.286 519 I C 0.231 176.353 176.117 0.010 0.000 1.002 519 I CA -0.652 60.656 61.300 0.013 0.000 1.135 519 I CB 1.897 39.903 38.000 0.010 0.000 1.288 519 I HN 0.317 nan 8.210 nan 0.000 0.448 520 K N 5.168 125.575 120.400 0.011 0.000 2.368 520 K HA 0.425 4.742 4.320 -0.005 0.000 0.282 520 K C -0.863 175.724 176.600 -0.021 0.000 1.035 520 K CA -0.220 56.075 56.287 0.014 0.000 0.973 520 K CB 1.232 33.753 32.500 0.036 0.000 0.957 520 K HN 0.298 nan 8.250 nan 0.000 0.474 521 V N 4.674 124.574 119.914 -0.024 0.000 2.483 521 V HA 0.281 4.398 4.120 -0.005 0.000 0.297 521 V C -1.039 175.011 176.094 -0.073 0.000 1.027 521 V CA -0.881 61.350 62.300 -0.115 0.000 0.855 521 V CB 1.077 32.791 31.823 -0.183 0.000 0.995 521 V HN 0.575 nan 8.190 nan 0.000 0.424 522 F N 5.318 125.129 119.950 -0.232 0.000 2.404 522 F HA 0.711 5.236 4.527 -0.004 0.000 0.354 522 F C -0.717 174.962 175.800 -0.202 0.000 1.122 522 F CA -0.784 57.142 58.000 -0.125 0.000 1.080 522 F CB 0.920 39.862 39.000 -0.098 0.000 1.131 522 F HN 0.352 nan 8.300 nan 0.000 0.471 523 F N 5.573 125.438 119.950 -0.143 0.000 2.436 523 F HA 0.528 5.053 4.527 -0.004 0.000 0.340 523 F C -0.368 175.416 175.800 -0.025 0.000 1.113 523 F CA -0.924 57.048 58.000 -0.046 0.000 1.022 523 F CB 1.810 40.750 39.000 -0.100 0.000 1.128 523 F HN 0.239 nan 8.300 nan 0.000 0.466 524 V N 4.129 124.206 119.914 0.271 0.000 2.417 524 V HA 0.650 4.767 4.120 -0.005 0.000 0.291 524 V C -0.095 176.086 176.094 0.144 0.000 1.024 524 V CA -0.222 62.193 62.300 0.191 0.000 0.861 524 V CB 1.320 33.261 31.823 0.197 0.000 0.985 524 V HN 0.873 nan 8.190 nan 0.000 0.436 525 T N 4.310 118.916 114.554 0.088 0.000 2.824 525 T HA 0.542 4.889 4.350 -0.005 0.000 0.277 525 T C -1.763 172.964 174.700 0.045 0.000 0.975 525 T CA -1.338 60.793 62.100 0.052 0.000 0.966 525 T CB 1.189 70.061 68.868 0.008 0.000 1.054 525 T HN 0.527 nan 8.240 nan 0.000 0.533 526 P HA 0.006 nan 4.420 nan 0.000 0.218 526 P C 0.917 178.236 177.300 0.032 0.000 1.149 526 P CA 0.899 64.020 63.100 0.035 0.000 0.817 526 P CB -0.074 31.647 31.700 0.035 0.000 0.785 527 E N -0.958 119.256 120.200 0.024 0.000 2.409 527 E HA 0.115 4.462 4.350 -0.005 0.000 0.198 527 E C 1.510 178.125 176.600 0.025 0.000 1.024 527 E CA 0.988 57.400 56.400 0.020 0.000 0.861 527 E CB -0.959 28.748 29.700 0.010 0.000 0.788 527 E HN 0.244 nan 8.360 nan 0.000 0.521 528 G N 0.768 109.588 108.800 0.034 0.000 2.141 528 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.231 528 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.231 528 G C -0.036 174.892 174.900 0.047 0.000 0.984 528 G CA -0.219 44.907 45.100 0.044 0.000 0.660 528 G HN 0.104 nan 8.290 nan 0.000 0.525 529 R N 0.532 121.052 120.500 0.034 0.000 2.539 529 R HA 0.453 4.790 4.340 -0.005 0.000 0.275 529 R C -0.188 176.130 176.300 0.030 0.000 1.077 529 R CA 0.010 56.123 56.100 0.021 0.000 1.097 529 R CB 0.767 31.064 30.300 -0.006 0.000 1.018 529 R HN 0.495 nan 8.270 nan 0.000 0.483 530 E N 2.699 122.905 120.200 0.009 0.000 2.191 530 E HA 0.418 4.765 4.350 -0.005 0.000 0.263 530 E C -0.551 175.887 176.600 -0.270 0.000 0.881 530 E CA -0.370 55.998 56.400 -0.054 0.000 0.757 530 E CB 1.865 31.657 29.700 0.153 0.000 1.147 530 E HN 0.363 nan 8.360 nan 0.000 0.414 531 I N 2.832 123.135 120.570 -0.446 0.000 2.545 531 I HA 0.407 4.574 4.170 -0.005 0.000 0.292 531 I C -0.559 175.230 176.117 -0.547 0.000 1.040 531 I CA -0.813 60.273 61.300 -0.357 0.000 1.068 531 I CB 1.972 39.880 38.000 -0.154 0.000 1.251 531 I HN 0.391 nan 8.210 nan 0.000 0.424 532 M N 7.520 126.903 119.600 -0.361 0.000 2.243 532 M HA 0.626 5.103 4.480 -0.005 0.000 0.324 532 M C -1.165 175.106 176.300 -0.049 0.000 1.031 532 M CA -0.609 54.564 55.300 -0.212 0.000 0.949 532 M CB 1.830 34.367 32.600 -0.106 0.000 1.615 532 M HN 0.620 nan 8.290 nan 0.000 0.430 533 I N 0.478 121.062 120.570 0.024 0.000 3.042 533 I HA 0.632 4.799 4.170 -0.005 0.000 0.310 533 I C -1.337 174.809 176.117 0.048 0.000 1.117 533 I CA -0.738 60.591 61.300 0.049 0.000 1.003 533 I CB 2.520 40.578 38.000 0.097 0.000 1.228 533 I HN 0.606 nan 8.210 nan 0.000 0.443 534 E N 1.872 122.096 120.200 0.040 0.000 2.183 534 E HA 0.591 4.938 4.350 -0.005 0.000 0.271 534 E C -0.559 176.063 176.600 0.037 0.000 0.919 534 E CA -0.786 55.634 56.400 0.033 0.000 0.781 534 E CB 2.313 32.028 29.700 0.025 0.000 1.140 534 E HN 0.908 nan 8.360 nan 0.000 0.402 535 G N 2.200 111.020 108.800 0.033 0.000 2.735 535 G HA2 0.445 4.402 3.960 -0.005 0.000 0.301 535 G HA3 0.445 4.402 3.960 -0.005 0.000 0.301 535 G C -0.658 174.255 174.900 0.022 0.000 1.279 535 G CA -0.600 44.519 45.100 0.032 0.000 1.019 535 G HN 0.504 nan 8.290 nan 0.000 0.497 536 N N -0.576 118.137 118.700 0.021 0.000 2.471 536 N HA 0.304 5.041 4.740 -0.005 0.000 0.288 536 N C -0.704 174.815 175.510 0.014 0.000 1.220 536 N CA -0.799 52.261 53.050 0.016 0.000 0.893 536 N CB 1.754 40.250 38.487 0.016 0.000 1.256 536 N HN 0.438 nan 8.380 nan 0.000 0.534 537 E N 0.133 120.340 120.200 0.012 0.000 2.529 537 E HA 0.021 4.368 4.350 -0.005 0.000 0.259 537 E C 0.694 177.300 176.600 0.011 0.000 0.966 537 E CA 0.923 57.330 56.400 0.011 0.000 0.937 537 E CB 0.354 30.060 29.700 0.009 0.000 0.923 537 E HN 0.895 nan 8.360 nan 0.000 0.468 538 G N 3.825 112.631 108.800 0.010 0.000 2.308 538 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.221 538 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.221 538 G C -0.041 174.867 174.900 0.013 0.000 1.032 538 G CA -0.091 45.015 45.100 0.011 0.000 0.623 538 G HN 0.585 nan 8.290 nan 0.000 0.506 539 D N 2.072 122.482 120.400 0.016 0.000 2.493 539 D HA 0.441 5.078 4.640 -0.005 0.000 0.240 539 D C 1.139 177.450 176.300 0.018 0.000 1.142 539 D CA 1.047 55.059 54.000 0.020 0.000 0.872 539 D CB 1.268 42.084 40.800 0.026 0.000 1.173 539 D HN 0.700 nan 8.370 nan 0.000 0.467 540 S N 2.132 117.843 115.700 0.018 0.000 2.632 540 S HA 0.195 4.662 4.470 -0.005 0.000 0.271 540 S C 1.603 176.219 174.600 0.026 0.000 1.260 540 S CA -0.900 57.309 58.200 0.015 0.000 1.010 540 S CB 1.082 64.287 63.200 0.009 0.000 0.965 540 S HN 0.282 nan 8.310 nan 0.000 0.534 541 I N 1.002 121.591 120.570 0.032 0.000 2.264 541 I HA -0.129 4.038 4.170 -0.005 0.000 0.248 541 I C 2.245 178.416 176.117 0.090 0.000 1.111 541 I CA 1.138 62.488 61.300 0.083 0.000 1.382 541 I CB -1.486 36.545 38.000 0.052 0.000 1.060 541 I HN 0.714 nan 8.210 nan 0.000 0.418 542 L N 1.131 122.346 121.223 -0.014 0.000 2.046 542 L HA -0.208 4.128 4.340 -0.005 0.000 0.208 542 L C 2.112 178.812 176.870 -0.284 0.000 1.077 542 L CA 1.938 56.672 54.840 -0.176 0.000 0.747 542 L CB -0.765 41.196 42.059 -0.164 0.000 0.896 542 L HN 0.185 nan 8.230 nan 0.000 0.432 543 D N -0.512 119.825 120.400 -0.106 0.000 2.084 543 D HA -0.187 4.449 4.640 -0.005 0.000 0.194 543 D C 2.251 178.545 176.300 -0.010 0.000 0.990 543 D CA 1.341 55.318 54.000 -0.037 0.000 0.826 543 D CB -0.232 40.577 40.800 0.016 0.000 0.971 543 D HN 0.216 nan 8.370 nan 0.000 0.453 544 L N 1.292 122.534 121.223 0.033 0.000 2.012 544 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 544 L C 2.532 179.388 176.870 -0.024 0.000 1.073 544 L CA 1.343 56.229 54.840 0.076 0.000 0.748 544 L CB -1.384 40.804 42.059 0.215 0.000 0.891 544 L HN -0.044 nan 8.230 nan 0.000 0.431 545 A N -1.207 121.559 122.820 -0.091 0.000 1.873 545 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 545 A C 2.225 179.739 177.584 -0.118 0.000 1.193 545 A CA 2.092 53.954 52.037 -0.291 0.000 0.629 545 A CB -1.028 17.826 19.000 -0.244 0.000 0.826 545 A HN 0.609 nan 8.150 nan 0.000 0.447 546 H N -0.996 118.032 119.070 -0.070 0.000 2.357 546 H HA 0.030 4.585 4.556 -0.002 0.000 0.301 546 H C 2.486 177.781 175.328 -0.056 0.000 1.082 546 H CA 0.629 56.644 56.048 -0.055 0.000 1.342 546 H CB -0.041 29.707 29.762 -0.023 0.000 1.389 546 H HN 0.566 nan 8.280 nan 0.000 0.511 547 A N 0.917 123.788 122.820 0.084 0.000 2.032 547 A HA -0.171 4.146 4.320 -0.005 0.000 0.221 547 A C 1.571 179.150 177.584 -0.008 0.000 1.165 547 A CA 1.580 53.636 52.037 0.032 0.000 0.645 547 A CB -0.076 18.940 19.000 0.027 0.000 0.807 547 A HN 0.480 nan 8.150 nan 0.000 0.453 548 N N -0.230 118.441 118.700 -0.048 0.000 2.291 548 N HA 0.034 4.771 4.740 -0.005 0.000 0.244 548 N C -0.697 174.750 175.510 -0.105 0.000 1.216 548 N CA -0.020 52.978 53.050 -0.086 0.000 0.879 548 N CB 0.367 38.778 38.487 -0.128 0.000 1.167 548 N HN 0.354 nan 8.380 nan 0.000 0.515 549 N N 0.901 119.560 118.700 -0.068 0.000 2.693 549 N HA -0.181 4.555 4.740 -0.005 0.000 0.249 549 N C -0.243 175.207 175.510 -0.100 0.000 1.119 549 N CA 0.760 53.772 53.050 -0.063 0.000 0.717 549 N CB -1.571 36.882 38.487 -0.056 0.000 1.071 549 N HN 0.496 nan 8.380 nan 0.000 0.555 550 I N 0.929 121.397 120.570 -0.170 0.000 2.529 550 I HA 0.030 4.197 4.170 -0.005 0.000 0.284 550 I C 0.411 176.467 176.117 -0.101 0.000 1.082 550 I CA -0.054 61.113 61.300 -0.220 0.000 1.406 550 I CB 0.543 38.245 38.000 -0.498 0.000 1.405 550 I HN -0.127 nan 8.210 nan 0.000 0.548 551 D N 7.975 128.339 120.400 -0.061 0.000 2.558 551 D HA 0.211 4.848 4.640 -0.005 0.000 0.221 551 D C -0.258 176.052 176.300 0.016 0.000 1.143 551 D CA 0.228 54.225 54.000 -0.005 0.000 1.010 551 D CB 0.726 41.521 40.800 -0.008 0.000 1.068 551 D HN 0.294 nan 8.370 nan 0.000 0.511 552 L N 1.647 122.895 121.223 0.041 0.000 2.324 552 L HA 0.233 4.570 4.340 -0.005 0.000 0.274 552 L C 0.328 177.284 176.870 0.143 0.000 1.012 552 L CA -0.452 54.422 54.840 0.055 0.000 0.859 552 L CB 1.452 43.514 42.059 0.006 0.000 1.224 552 L HN 0.115 nan 8.230 nan 0.000 0.429 553 E N 2.663 122.943 120.200 0.133 0.000 2.366 553 E HA 0.247 4.594 4.350 -0.005 0.000 0.266 553 E C 0.106 176.815 176.600 0.183 0.000 1.051 553 E CA -0.193 56.309 56.400 0.170 0.000 0.884 553 E CB 1.341 31.093 29.700 0.087 0.000 1.006 553 E HN 0.767 nan 8.360 nan 0.000 0.417 554 G N 2.733 111.673 108.800 0.233 0.000 4.928 554 G HA2 0.363 4.320 3.960 -0.005 0.000 0.321 554 G HA3 0.363 4.320 3.960 -0.005 0.000 0.321 554 G C 0.716 175.685 174.900 0.115 0.000 1.455 554 G CA 0.317 45.522 45.100 0.174 0.000 1.081 554 G HN 0.616 nan 8.290 nan 0.000 0.569 555 A N 0.637 123.507 122.820 0.082 0.000 1.893 555 A HA -0.317 4.000 4.320 -0.005 0.000 0.222 555 A C 2.515 180.128 177.584 0.048 0.000 1.309 555 A CA 2.310 54.379 52.037 0.054 0.000 0.681 555 A CB -1.041 17.986 19.000 0.045 0.000 0.842 555 A HN 1.415 nan 8.150 nan 0.000 0.468 556 C N -0.950 118.379 119.300 0.048 0.000 2.578 556 C HA 0.456 4.913 4.460 -0.005 0.000 0.285 556 C C 0.618 175.634 174.990 0.044 0.000 1.297 556 C CA 0.328 59.370 59.018 0.039 0.000 1.690 556 C CB -1.950 25.810 27.740 0.034 0.000 1.773 556 C HN 0.641 nan 8.230 nan 0.000 0.594 557 E N 0.420 120.655 120.200 0.059 0.000 2.269 557 E HA -0.200 4.147 4.350 -0.005 0.000 0.223 557 E C 1.199 177.830 176.600 0.051 0.000 1.244 557 E CA 0.675 57.113 56.400 0.064 0.000 0.713 557 E CB -1.716 28.014 29.700 0.050 0.000 1.178 557 E HN 1.417 nan 8.360 nan 0.000 0.370 558 G N -0.602 108.227 108.800 0.048 0.000 2.159 558 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.256 558 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.256 558 G C 0.626 175.544 174.900 0.030 0.000 0.977 558 G CA 0.414 45.536 45.100 0.037 0.000 0.652 558 G HN 0.434 nan 8.290 nan 0.000 0.531 559 S N -0.089 115.629 115.700 0.030 0.000 2.634 559 S HA 0.329 4.796 4.470 -0.005 0.000 0.221 559 S C 1.480 176.094 174.600 0.022 0.000 0.952 559 S CA 0.388 58.602 58.200 0.024 0.000 0.930 559 S CB 0.518 63.732 63.200 0.023 0.000 0.780 559 S HN 1.400 nan 8.310 nan 0.000 0.498 560 V N 0.009 119.938 119.914 0.026 0.000 5.325 560 V HA -0.324 3.793 4.120 -0.005 0.000 0.291 560 V C 1.020 177.127 176.094 0.022 0.000 0.541 560 V CA 0.990 63.305 62.300 0.024 0.000 0.687 560 V CB -2.755 29.080 31.823 0.020 0.000 0.491 560 V HN 0.672 nan 8.190 nan 0.000 1.145 561 A N -1.447 121.388 122.820 0.024 0.000 2.589 561 A HA 0.666 4.983 4.320 -0.005 0.000 0.283 561 A C 0.523 178.122 177.584 0.024 0.000 1.187 561 A CA 0.676 52.726 52.037 0.021 0.000 0.957 561 A CB 0.462 19.474 19.000 0.020 0.000 1.175 561 A HN 1.926 nan 8.150 nan 0.000 0.532 562 C N -2.920 116.398 119.300 0.029 0.000 3.251 562 C HA 0.829 5.286 4.460 -0.005 0.000 0.376 562 C C 0.679 175.692 174.990 0.039 0.000 1.791 562 C CA 0.346 59.384 59.018 0.034 0.000 1.163 562 C CB 1.107 28.871 27.740 0.040 0.000 2.128 562 C HN 0.691 nan 8.230 nan 0.000 0.429 563 S N -1.522 114.208 115.700 0.050 0.000 3.009 563 S HA 0.133 4.600 4.470 -0.005 0.000 0.254 563 S C 0.823 175.491 174.600 0.113 0.000 1.004 563 S CA 0.806 59.044 58.200 0.063 0.000 1.119 563 S CB -0.574 62.644 63.200 0.030 0.000 1.075 563 S HN 1.590 nan 8.310 nan 0.000 0.618 564 T N -0.609 114.004 114.554 0.098 0.000 3.035 564 T HA -0.074 4.273 4.350 -0.005 0.000 0.268 564 T C 1.774 176.545 174.700 0.119 0.000 1.109 564 T CA 0.995 63.159 62.100 0.106 0.000 1.119 564 T CB -1.094 67.824 68.868 0.083 0.000 0.900 564 T HN 0.810 nan 8.240 nan 0.000 0.503 565 C N 0.756 120.125 119.300 0.116 0.000 2.754 565 C HA 0.366 4.823 4.460 -0.005 0.000 0.276 565 C C 1.180 176.258 174.990 0.147 0.000 1.264 565 C CA -1.480 57.599 59.018 0.102 0.000 1.700 565 C CB -2.582 25.199 27.740 0.068 0.000 1.885 565 C HN 0.671 nan 8.230 nan 0.000 0.607 566 H N 1.675 120.780 119.070 0.059 0.000 3.157 566 H HA 0.321 4.874 4.556 -0.006 0.000 0.299 566 H C -0.111 175.256 175.328 0.066 0.000 0.961 566 H CA 1.159 57.243 56.048 0.060 0.000 1.428 566 H CB 0.729 30.530 29.762 0.065 0.000 1.459 566 H HN 0.562 nan 8.280 nan 0.000 0.566 567 V N 3.609 123.521 119.914 -0.004 0.000 3.040 567 V HA 0.512 4.629 4.120 -0.005 0.000 0.312 567 V C -0.376 175.649 176.094 -0.115 0.000 1.115 567 V CA -1.162 61.069 62.300 -0.116 0.000 0.998 567 V CB 2.196 34.027 31.823 0.013 0.000 1.042 567 V HN 0.640 nan 8.190 nan 0.000 0.433 568 I N 3.355 123.849 120.570 -0.126 0.000 2.354 568 I HA 0.527 4.694 4.170 -0.005 0.000 0.286 568 I C 0.011 176.110 176.117 -0.030 0.000 1.007 568 I CA -0.804 60.455 61.300 -0.067 0.000 1.167 568 I CB 1.655 39.599 38.000 -0.094 0.000 1.320 568 I HN 0.713 nan 8.210 nan 0.000 0.458 569 V N 6.593 126.515 119.914 0.014 0.000 2.743 569 V HA 0.308 4.425 4.120 -0.005 0.000 0.301 569 V C 0.053 176.165 176.094 0.031 0.000 1.057 569 V CA -0.493 61.831 62.300 0.038 0.000 1.006 569 V CB 1.526 33.423 31.823 0.123 0.000 1.024 569 V HN 0.842 nan 8.190 nan 0.000 0.473 570 D N 5.157 125.581 120.400 0.039 0.000 2.449 570 D HA 0.077 4.714 4.640 -0.005 0.000 0.236 570 D C -2.062 174.300 176.300 0.103 0.000 1.149 570 D CA -1.011 53.020 54.000 0.053 0.000 0.878 570 D CB 1.102 41.946 40.800 0.074 0.000 1.198 570 D HN 0.381 nan 8.370 nan 0.000 0.446 571 P HA -0.165 nan 4.420 nan 0.000 0.215 571 P C 1.031 178.402 177.300 0.118 0.000 1.153 571 P CA 1.376 64.513 63.100 0.063 0.000 0.853 571 P CB 0.214 31.920 31.700 0.010 0.000 0.788 572 E N -1.270 118.977 120.200 0.079 0.000 2.031 572 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 572 E C 1.946 178.517 176.600 -0.048 0.000 0.994 572 E CA 1.440 57.834 56.400 -0.009 0.000 0.800 572 E CB -1.113 28.543 29.700 -0.073 0.000 0.752 572 E HN 0.477 nan 8.360 nan 0.000 0.447 573 H N -1.736 117.360 119.070 0.045 0.000 2.502 573 H HA 0.012 4.565 4.556 -0.005 0.000 0.283 573 H C 1.368 176.732 175.328 0.059 0.000 1.015 573 H CA 0.859 56.927 56.048 0.033 0.000 1.298 573 H CB -0.122 29.648 29.762 0.014 0.000 1.411 573 H HN 0.189 nan 8.280 nan 0.000 0.556 574 Y N 2.372 122.720 120.300 0.080 0.000 2.128 574 Y HA -0.288 4.259 4.550 -0.005 0.000 0.284 574 Y C 2.453 178.365 175.900 0.020 0.000 1.154 574 Y CA 2.016 60.141 58.100 0.042 0.000 1.149 574 Y CB -0.080 38.396 38.460 0.028 0.000 0.976 574 Y HN 0.424 nan 8.280 nan 0.000 0.505 575 E N -0.539 119.685 120.200 0.039 0.000 2.204 575 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 575 E C 1.693 178.235 176.600 -0.097 0.000 0.989 575 E CA 1.254 57.619 56.400 -0.060 0.000 0.824 575 E CB -0.481 29.230 29.700 0.018 0.000 0.756 575 E HN 0.428 nan 8.360 nan 0.000 0.477 576 L N 1.147 122.329 121.223 -0.069 0.000 2.362 576 L HA 0.048 4.385 4.340 -0.005 0.000 0.219 576 L C 1.109 177.936 176.870 -0.072 0.000 1.134 576 L CA 0.981 55.784 54.840 -0.061 0.000 0.807 576 L CB -0.643 41.393 42.059 -0.038 0.000 0.927 576 L HN 0.185 nan 8.230 nan 0.000 0.447 577 L N -0.313 120.836 121.223 -0.123 0.000 2.395 577 L HA 0.143 4.480 4.340 -0.005 0.000 0.269 577 L C 0.144 176.932 176.870 -0.136 0.000 1.133 577 L CA -0.747 54.018 54.840 -0.125 0.000 0.812 577 L CB 0.320 42.278 42.059 -0.168 0.000 1.125 577 L HN 0.009 nan 8.230 nan 0.000 0.452 578 D N 2.989 123.336 120.400 -0.089 0.000 2.531 578 D HA 0.071 4.708 4.640 -0.005 0.000 0.239 578 D C -2.022 174.216 176.300 -0.104 0.000 1.144 578 D CA -0.475 53.478 54.000 -0.077 0.000 0.869 578 D CB 0.272 41.044 40.800 -0.046 0.000 1.160 578 D HN 0.235 nan 8.370 nan 0.000 0.484 579 P HA 0.188 nan 4.420 nan 0.000 0.273 579 P C -2.464 174.799 177.300 -0.061 0.000 1.250 579 P CA -1.158 61.872 63.100 -0.117 0.000 0.793 579 P CB -0.403 31.247 31.700 -0.084 0.000 1.011 580 P HA 0.152 nan 4.420 nan 0.000 0.276 580 P C -0.172 177.129 177.300 0.001 0.000 1.230 580 P CA 0.118 63.218 63.100 -0.001 0.000 0.776 580 P CB 0.721 32.441 31.700 0.033 0.000 0.888 581 E N 1.289 121.490 120.200 0.002 0.000 2.416 581 E HA -0.015 4.332 4.350 -0.005 0.000 0.254 581 E C 1.345 177.949 176.600 0.007 0.000 1.241 581 E CA -0.287 56.114 56.400 0.003 0.000 0.969 581 E CB 0.484 30.185 29.700 0.002 0.000 0.999 581 E HN 0.455 nan 8.360 nan 0.000 0.481 582 E N 0.943 121.146 120.200 0.006 0.000 2.077 582 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 582 E C 1.471 178.076 176.600 0.007 0.000 0.989 582 E CA 1.395 57.799 56.400 0.007 0.000 0.800 582 E CB -0.059 29.644 29.700 0.005 0.000 0.746 582 E HN 0.508 nan 8.360 nan 0.000 0.452 583 D N 1.074 121.478 120.400 0.008 0.000 2.117 583 D HA -0.245 4.392 4.640 -0.005 0.000 0.197 583 D C 1.833 178.139 176.300 0.010 0.000 0.987 583 D CA 1.307 55.312 54.000 0.009 0.000 0.829 583 D CB -0.576 40.230 40.800 0.009 0.000 0.961 583 D HN 0.314 nan 8.370 nan 0.000 0.460 584 E N 0.915 121.123 120.200 0.013 0.000 2.047 584 E HA -0.209 4.138 4.350 -0.005 0.000 0.191 584 E C 1.991 178.599 176.600 0.013 0.000 0.987 584 E CA 0.916 57.326 56.400 0.017 0.000 0.799 584 E CB -0.015 29.699 29.700 0.024 0.000 0.752 584 E HN 0.330 nan 8.360 nan 0.000 0.449 585 E N 0.296 120.504 120.200 0.015 0.000 2.058 585 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 585 E C 1.834 178.435 176.600 0.001 0.000 0.997 585 E CA 1.498 57.906 56.400 0.013 0.000 0.801 585 E CB -0.085 29.624 29.700 0.016 0.000 0.746 585 E HN 0.285 nan 8.360 nan 0.000 0.450 586 D N -0.167 120.234 120.400 0.002 0.000 2.117 586 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 586 D C 1.877 178.173 176.300 -0.007 0.000 0.987 586 D CA 1.064 55.063 54.000 -0.001 0.000 0.829 586 D CB 0.114 40.915 40.800 0.002 0.000 0.961 586 D HN 0.015 nan 8.370 nan 0.000 0.460 587 M N -0.211 119.386 119.600 -0.005 0.000 2.175 587 M HA -0.096 4.381 4.480 -0.005 0.000 0.264 587 M C 1.821 178.103 176.300 -0.030 0.000 1.063 587 M CA 0.566 55.861 55.300 -0.009 0.000 1.119 587 M CB -0.623 31.977 32.600 0.001 0.000 1.377 587 M HN 0.183 nan 8.290 nan 0.000 0.415 588 L N 0.731 121.929 121.223 -0.042 0.000 2.187 588 L HA -0.199 4.138 4.340 -0.005 0.000 0.213 588 L C 1.696 178.506 176.870 -0.100 0.000 1.100 588 L CA 1.696 56.477 54.840 -0.097 0.000 0.765 588 L CB -1.269 40.747 42.059 -0.072 0.000 0.904 588 L HN 0.293 nan 8.230 nan 0.000 0.437 589 D N -0.870 119.499 120.400 -0.052 0.000 2.378 589 D HA -0.088 4.549 4.640 -0.005 0.000 0.222 589 D C 1.930 178.214 176.300 -0.027 0.000 0.980 589 D CA 0.587 54.564 54.000 -0.039 0.000 0.907 589 D CB 0.389 41.178 40.800 -0.019 0.000 0.899 589 D HN 0.366 nan 8.370 nan 0.000 0.527 590 L N 0.246 121.454 121.223 -0.026 0.000 2.640 590 L HA 0.225 4.562 4.340 -0.005 0.000 0.230 590 L C 0.955 177.829 176.870 0.006 0.000 1.123 590 L CA -0.239 54.602 54.840 0.001 0.000 0.900 590 L CB 0.159 42.224 42.059 0.010 0.000 1.146 590 L HN -0.170 nan 8.230 nan 0.000 0.484 591 A N 0.483 123.263 122.820 -0.066 0.000 2.450 591 A HA 0.172 4.489 4.320 -0.005 0.000 0.255 591 A C -0.529 177.060 177.584 0.008 0.000 1.096 591 A CA -0.239 51.737 52.037 -0.102 0.000 0.778 591 A CB -0.116 18.588 19.000 -0.493 0.000 1.031 591 A HN 0.152 nan 8.150 nan 0.000 0.494 592 F N 2.715 122.671 119.950 0.010 0.000 2.484 592 F HA 0.439 4.963 4.527 -0.005 0.000 0.360 592 F C 1.340 177.224 175.800 0.140 0.000 1.101 592 F CA 0.957 58.991 58.000 0.057 0.000 1.251 592 F CB 0.659 39.697 39.000 0.062 0.000 1.132 592 F HN 1.156 nan 8.300 nan 0.000 0.570 593 G N 5.045 113.464 108.800 -0.636 0.000 2.182 593 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.248 593 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.248 593 G C -0.328 174.583 174.900 0.017 0.000 1.042 593 G CA -0.050 44.849 45.100 -0.336 0.000 0.775 593 G HN 0.843 nan 8.290 nan 0.000 0.501 594 L N 0.344 121.534 121.223 -0.055 0.000 2.485 594 L HA 0.578 4.915 4.340 -0.005 0.000 0.275 594 L C 0.562 177.423 176.870 -0.014 0.000 1.207 594 L CA 0.631 55.458 54.840 -0.022 0.000 0.855 594 L CB 0.434 42.427 42.059 -0.109 0.000 1.114 594 L HN 0.416 nan 8.230 nan 0.000 0.485 595 E N 2.537 122.749 120.200 0.020 0.000 2.423 595 E HA 0.226 4.573 4.350 -0.005 0.000 0.269 595 E C 0.200 176.750 176.600 -0.084 0.000 0.948 595 E CA -0.737 55.638 56.400 -0.043 0.000 0.802 595 E CB 1.155 30.825 29.700 -0.051 0.000 1.339 595 E HN 0.598 nan 8.360 nan 0.000 0.445 596 E N 0.070 120.193 120.200 -0.128 0.000 2.171 596 E HA -0.160 4.187 4.350 -0.005 0.000 0.197 596 E C 1.172 177.525 176.600 -0.411 0.000 0.997 596 E CA 1.840 58.128 56.400 -0.188 0.000 0.810 596 E CB -0.091 29.507 29.700 -0.171 0.000 0.738 596 E HN 0.497 nan 8.360 nan 0.000 0.467 597 T N -1.788 112.478 114.554 -0.479 0.000 3.174 597 T HA 0.224 4.571 4.350 -0.005 0.000 0.269 597 T C 0.454 174.982 174.700 -0.286 0.000 1.017 597 T CA -0.446 61.124 62.100 -0.883 0.000 0.899 597 T CB 0.535 69.023 68.868 -0.632 0.000 1.077 597 T HN -0.203 nan 8.240 nan 0.000 0.552 598 S N 2.580 118.238 115.700 -0.070 0.000 2.568 598 S HA 0.484 4.951 4.470 -0.005 0.000 0.282 598 S C 0.200 174.932 174.600 0.220 0.000 1.338 598 S CA -0.395 57.904 58.200 0.165 0.000 1.045 598 S CB 0.386 63.757 63.200 0.285 0.000 0.873 598 S HN 0.383 nan 8.310 nan 0.000 0.516 599 R N 0.814 121.474 120.500 0.266 0.000 2.764 599 R HA 0.388 4.725 4.340 -0.005 0.000 0.270 599 R C -1.303 175.124 176.300 0.212 0.000 1.014 599 R CA -0.791 55.439 56.100 0.217 0.000 0.904 599 R CB 0.753 31.169 30.300 0.193 0.000 1.236 599 R HN 0.530 nan 8.270 nan 0.000 0.466 600 L N 1.413 122.719 121.223 0.138 0.000 2.315 600 L HA 0.221 4.558 4.340 -0.005 0.000 0.283 600 L C 1.758 178.682 176.870 0.090 0.000 1.089 600 L CA 0.015 54.923 54.840 0.115 0.000 0.833 600 L CB 1.023 43.126 42.059 0.074 0.000 1.170 600 L HN 0.912 nan 8.230 nan 0.000 0.442 601 G N 2.210 111.064 108.800 0.090 0.000 2.450 601 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.220 601 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.220 601 G C 1.517 176.439 174.900 0.037 0.000 1.130 601 G CA 1.018 46.155 45.100 0.062 0.000 0.760 601 G HN 0.884 nan 8.290 nan 0.000 0.557 602 C N -1.111 118.209 119.300 0.033 0.000 2.456 602 C HA 0.203 4.660 4.460 -0.005 0.000 0.279 602 C C 2.178 177.182 174.990 0.023 0.000 1.427 602 C CA 0.406 59.435 59.018 0.020 0.000 1.778 602 C CB -0.343 27.411 27.740 0.024 0.000 1.842 602 C HN 0.329 nan 8.230 nan 0.000 0.531 603 Q N 0.864 120.682 119.800 0.030 0.000 2.356 603 Q HA 0.250 4.587 4.340 -0.005 0.000 0.205 603 Q C 0.846 176.857 176.000 0.019 0.000 0.901 603 Q CA 0.407 56.224 55.803 0.024 0.000 0.938 603 Q CB 0.477 29.232 28.738 0.028 0.000 1.081 603 Q HN 0.655 nan 8.270 nan 0.000 0.517 604 V N 1.242 121.169 119.914 0.023 0.000 2.348 604 V HA 0.389 4.506 4.120 -0.005 0.000 0.270 604 V C -0.677 175.421 176.094 0.008 0.000 1.037 604 V CA -0.429 61.879 62.300 0.014 0.000 0.872 604 V CB 0.041 31.877 31.823 0.021 0.000 1.002 604 V HN 0.057 nan 8.190 nan 0.000 0.464 605 L N 6.631 127.857 121.223 0.004 0.000 2.325 605 L HA 0.534 4.871 4.340 -0.005 0.000 0.278 605 L C -0.048 176.824 176.870 0.002 0.000 1.023 605 L CA -0.754 54.088 54.840 0.005 0.000 0.811 605 L CB 1.820 43.882 42.059 0.005 0.000 1.249 605 L HN 0.479 nan 8.230 nan 0.000 0.431 606 L N 3.108 124.334 121.223 0.004 0.000 2.416 606 L HA 0.321 4.658 4.340 -0.005 0.000 0.272 606 L C 0.131 177.005 176.870 0.006 0.000 1.161 606 L CA 0.134 54.975 54.840 0.003 0.000 0.845 606 L CB 0.680 42.741 42.059 0.003 0.000 1.119 606 L HN 0.629 nan 8.230 nan 0.000 0.464 607 R N 1.358 121.864 120.500 0.009 0.000 2.867 607 R HA 0.304 4.641 4.340 -0.005 0.000 0.268 607 R C 0.545 176.855 176.300 0.016 0.000 1.014 607 R CA -0.829 55.278 56.100 0.011 0.000 0.946 607 R CB 1.871 32.175 30.300 0.008 0.000 1.208 607 R HN 0.417 nan 8.270 nan 0.000 0.477 608 K N 0.568 120.977 120.400 0.015 0.000 2.148 608 K HA -0.146 4.171 4.320 -0.005 0.000 0.204 608 K C 0.630 177.246 176.600 0.027 0.000 1.050 608 K CA 2.053 58.352 56.287 0.019 0.000 0.942 608 K CB 0.042 32.551 32.500 0.014 0.000 0.724 608 K HN 0.578 nan 8.250 nan 0.000 0.446 609 D N 0.369 120.784 120.400 0.025 0.000 2.348 609 D HA -0.122 4.515 4.640 -0.005 0.000 0.216 609 D C 1.319 177.660 176.300 0.068 0.000 0.970 609 D CA 0.647 54.665 54.000 0.030 0.000 0.889 609 D CB -0.204 40.602 40.800 0.010 0.000 0.912 609 D HN 0.146 nan 8.370 nan 0.000 0.524 610 L N 0.012 121.284 121.223 0.082 0.000 2.611 610 L HA 0.148 4.485 4.340 -0.005 0.000 0.229 610 L C 0.455 177.393 176.870 0.114 0.000 1.137 610 L CA -0.412 54.519 54.840 0.152 0.000 0.901 610 L CB -0.490 41.614 42.059 0.076 0.000 1.098 610 L HN -0.053 nan 8.230 nan 0.000 0.456 611 D N 1.114 121.564 120.400 0.083 0.000 2.571 611 D HA 0.145 4.782 4.640 -0.005 0.000 0.231 611 D C 1.299 177.635 176.300 0.060 0.000 1.133 611 D CA 1.609 55.638 54.000 0.049 0.000 0.862 611 D CB 0.606 41.438 40.800 0.052 0.000 1.179 611 D HN 0.310 nan 8.370 nan 0.000 0.474 612 G N 3.081 111.862 108.800 -0.032 0.000 2.136 612 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.242 612 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.242 612 G C 0.517 175.185 174.900 -0.387 0.000 0.989 612 G CA 0.066 45.125 45.100 -0.069 0.000 0.682 612 G HN 0.691 nan 8.290 nan 0.000 0.522 613 I N 0.314 120.544 120.570 -0.566 0.000 2.634 613 I HA 0.500 4.667 4.170 -0.005 0.000 0.284 613 I C 0.696 176.583 176.117 -0.383 0.000 1.124 613 I CA -0.747 60.061 61.300 -0.820 0.000 1.417 613 I CB 0.452 38.167 38.000 -0.476 0.000 1.396 613 I HN 0.183 nan 8.210 nan 0.000 0.571 614 R N 7.079 127.401 120.500 -0.297 0.000 2.338 614 R HA 0.581 4.918 4.340 -0.005 0.000 0.317 614 R C -1.521 174.700 176.300 -0.131 0.000 0.968 614 R CA -0.658 55.362 56.100 -0.132 0.000 0.849 614 R CB 1.400 31.637 30.300 -0.105 0.000 1.128 614 R HN 0.561 nan 8.270 nan 0.000 0.448 615 V N 2.012 121.820 119.914 -0.177 0.000 2.540 615 V HA 0.604 4.721 4.120 -0.005 0.000 0.302 615 V C -0.410 175.668 176.094 -0.026 0.000 1.035 615 V CA -1.111 61.101 62.300 -0.147 0.000 0.873 615 V CB 1.556 33.213 31.823 -0.277 0.000 0.992 615 V HN 0.761 nan 8.190 nan 0.000 0.428 616 R N 3.790 124.291 120.500 0.001 0.000 2.532 616 R HA 0.742 5.079 4.340 -0.005 0.000 0.295 616 R C -1.170 175.133 176.300 0.006 0.000 0.968 616 R CA -0.826 55.294 56.100 0.035 0.000 0.916 616 R CB 1.659 31.966 30.300 0.011 0.000 1.124 616 R HN 0.864 nan 8.270 nan 0.000 0.463 617 I N 6.967 127.560 120.570 0.039 0.000 2.307 617 I HA 0.317 4.484 4.170 -0.005 0.000 0.289 617 I C -1.724 174.382 176.117 -0.019 0.000 1.021 617 I CA -2.316 58.986 61.300 0.003 0.000 1.224 617 I CB 1.555 39.587 38.000 0.053 0.000 1.376 617 I HN 0.522 nan 8.210 nan 0.000 0.470 618 P HA 0.000 nan 4.420 nan 0.000 0.216 618 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 618 P CB 0.000 31.655 31.700 -0.074 0.000 0.726