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_B DATA FIRST_RESID 522 DATA SEQUENCE YTNEVHAKFD DYDLGXEYAR QHNKPVXLDF TGYGCVNCRK XELAVWTDPK DATA SEQUENCE VSSIINNDYV LITLYVDNKT PLTEPVKIXE NGTERTLRTV GDKWSYLQRV DATA SEQUENCE KFGANAQPFY VLIDNEGNPL NKSYAYDEDI SKYINFLQTG LENYRKEK 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 522 Y HA 0.000 nan 4.550 nan 0.000 0.201 522 Y C 0.000 175.912 175.900 0.020 0.000 1.272 522 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 522 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 523 T N 2.897 117.469 114.554 0.030 0.000 3.176 523 T HA 0.313 4.663 4.350 0.000 0.000 0.337 523 T C -1.367 173.345 174.700 0.020 0.000 0.957 523 T CA -0.335 61.782 62.100 0.027 0.000 1.092 523 T CB 0.011 68.901 68.868 0.036 0.000 1.018 523 T HN 0.832 nan 8.240 nan 0.000 0.473 524 N N 4.761 123.458 118.700 -0.004 0.000 2.421 524 N HA 0.188 4.928 4.740 0.000 0.000 0.260 524 N C -0.354 175.110 175.510 -0.076 0.000 1.173 524 N CA -0.044 52.985 53.050 -0.034 0.000 0.960 524 N CB 0.331 38.801 38.487 -0.027 0.000 1.273 524 N HN 0.834 nan 8.380 nan 0.000 0.497 525 E N 1.084 121.182 120.200 -0.169 0.000 2.308 525 E HA 0.221 4.571 4.350 0.000 0.000 0.275 525 E C -0.955 175.374 176.600 -0.451 0.000 0.890 525 E CA -0.956 55.309 56.400 -0.226 0.000 0.754 525 E CB 0.962 30.564 29.700 -0.163 0.000 1.207 525 E HN -0.077 nan 8.360 nan 0.000 0.426 526 V N 3.244 122.982 119.914 -0.294 0.000 2.584 526 V HA -0.048 4.072 4.120 0.000 0.000 0.303 526 V C -0.032 175.861 176.094 -0.335 0.000 1.035 526 V CA 0.606 62.706 62.300 -0.333 0.000 1.172 526 V CB -0.455 31.130 31.823 -0.398 0.000 0.896 526 V HN 0.596 nan 8.190 nan 0.000 0.486 527 H N 3.753 122.785 119.070 -0.064 0.000 2.581 527 H HA 0.469 5.025 4.556 0.000 0.000 0.308 527 H C 0.399 175.699 175.328 -0.048 0.000 1.040 527 H CA -0.436 55.589 56.048 -0.037 0.000 1.231 527 H CB 1.429 31.155 29.762 -0.060 0.000 1.396 527 H HN 0.781 nan 8.280 nan 0.000 0.467 528 A N 4.248 127.138 122.820 0.118 0.000 2.496 528 A HA 0.009 4.329 4.320 0.000 0.000 0.278 528 A C 1.483 179.057 177.584 -0.016 0.000 1.137 528 A CA -0.079 52.009 52.037 0.085 0.000 0.805 528 A CB 0.003 19.101 19.000 0.163 0.000 1.077 528 A HN 0.780 nan 8.150 nan 0.000 0.513 529 K N 1.753 122.111 120.400 -0.071 0.000 1.967 529 K HA 0.023 4.343 4.320 0.000 0.000 0.212 529 K C -0.487 175.783 176.600 -0.551 0.000 1.044 529 K CA 1.350 57.440 56.287 -0.328 0.000 0.942 529 K CB -0.041 32.362 32.500 -0.162 0.000 0.726 529 K HN 0.699 nan 8.250 nan 0.000 0.440 530 F N 0.114 120.026 119.950 -0.063 0.000 2.563 530 F HA 0.122 4.649 4.527 0.000 0.000 0.316 530 F C 0.590 176.388 175.800 -0.003 0.000 1.076 530 F CA -0.998 56.977 58.000 -0.041 0.000 0.921 530 F CB 1.582 40.542 39.000 -0.066 0.000 1.209 530 F HN 0.121 nan 8.300 nan 0.000 0.462 531 D N -1.343 119.185 120.400 0.214 0.000 2.423 531 D HA -0.029 4.611 4.640 0.000 0.000 0.208 531 D C -0.060 176.327 176.300 0.144 0.000 1.068 531 D CA 0.298 54.396 54.000 0.164 0.000 0.860 531 D CB -0.045 40.886 40.800 0.218 0.000 0.992 531 D HN 0.387 nan 8.370 nan 0.000 0.504 532 D N 0.044 120.576 120.400 0.220 0.000 2.313 532 D HA -0.023 4.617 4.640 0.000 0.000 0.239 532 D C 0.306 176.698 176.300 0.152 0.000 1.142 532 D CA -0.566 53.569 54.000 0.226 0.000 0.847 532 D CB 0.898 41.840 40.800 0.236 0.000 1.082 532 D HN -0.033 nan 8.370 nan 0.000 0.480 533 Y N 4.616 124.952 120.300 0.060 0.000 2.145 533 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 533 Y C 1.522 177.446 175.900 0.040 0.000 1.145 533 Y CA 1.750 59.853 58.100 0.005 0.000 1.148 533 Y CB 0.262 38.769 38.460 0.079 0.000 0.981 533 Y HN 0.411 nan 8.280 nan 0.000 0.507 534 D N 0.183 120.657 120.400 0.123 0.000 2.117 534 D HA -0.165 4.475 4.640 0.000 0.000 0.198 534 D C 2.224 178.458 176.300 -0.109 0.000 0.982 534 D CA 1.644 55.645 54.000 0.003 0.000 0.828 534 D CB -0.347 40.541 40.800 0.146 0.000 0.967 534 D HN 0.421 nan 8.370 nan 0.000 0.464 535 L N 0.767 121.944 121.223 -0.076 0.000 2.131 535 L HA 0.078 4.418 4.340 0.000 0.000 0.206 535 L C 1.796 178.350 176.870 -0.526 0.000 1.087 535 L CA 0.454 55.218 54.840 -0.127 0.000 0.767 535 L CB -0.624 41.475 42.059 0.067 0.000 0.917 535 L HN -0.046 nan 8.230 nan 0.000 0.441 539 Y N 1.666 121.875 120.300 -0.152 0.000 2.114 539 Y HA -0.132 4.418 4.550 0.000 0.000 0.282 539 Y C 2.083 178.035 175.900 0.088 0.000 1.165 539 Y CA 3.270 61.380 58.100 0.015 0.000 1.148 539 Y CB -0.486 37.944 38.460 -0.050 0.000 0.972 539 Y HN 0.219 nan 8.280 nan 0.000 0.504 540 A N 0.531 123.410 122.820 0.098 0.000 1.883 540 A HA -0.256 4.064 4.320 0.000 0.000 0.217 540 A C 2.367 179.940 177.584 -0.018 0.000 1.186 540 A CA 1.977 54.036 52.037 0.035 0.000 0.624 540 A CB -0.930 18.062 19.000 -0.013 0.000 0.822 540 A HN 0.582 nan 8.150 nan 0.000 0.444 541 R N -0.486 119.996 120.500 -0.031 0.000 2.083 541 R HA -0.216 4.124 4.340 0.000 0.000 0.237 541 R C 2.350 178.605 176.300 -0.075 0.000 1.137 541 R CA 2.071 58.155 56.100 -0.027 0.000 0.951 541 R CB -0.338 29.945 30.300 -0.028 0.000 0.851 541 R HN 0.693 nan 8.270 nan 0.000 0.434 542 Q N -1.232 118.485 119.800 -0.137 0.000 2.224 542 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 542 Q C 1.139 176.874 176.000 -0.442 0.000 0.970 542 Q CA 1.063 56.700 55.803 -0.277 0.000 0.865 542 Q CB 0.145 28.675 28.738 -0.348 0.000 0.922 542 Q HN 0.563 nan 8.270 nan 0.000 0.445 543 H N -0.400 118.511 119.070 -0.266 0.000 2.549 543 H HA 0.185 4.741 4.556 0.000 0.000 0.279 543 H C -0.291 174.965 175.328 -0.121 0.000 1.018 543 H CA -0.066 55.833 56.048 -0.249 0.000 1.175 543 H CB 0.231 29.730 29.762 -0.438 0.000 1.485 543 H HN 0.323 nan 8.280 nan 0.000 0.543 544 N N 1.681 120.383 118.700 0.004 0.000 2.714 544 N HA -0.192 4.548 4.740 0.000 0.000 0.252 544 N C -0.768 174.815 175.510 0.122 0.000 1.014 544 N CA 0.497 53.605 53.050 0.098 0.000 0.735 544 N CB -0.515 38.013 38.487 0.070 0.000 0.924 544 N HN 0.371 nan 8.380 nan 0.000 0.540 545 K N 0.245 120.629 120.400 -0.027 0.000 2.259 545 K HA 0.473 4.794 4.320 0.000 0.000 0.249 545 K C -2.378 173.875 176.600 -0.579 0.000 0.942 545 K CA -1.945 54.163 56.287 -0.298 0.000 0.816 545 K CB 1.964 34.370 32.500 -0.157 0.000 1.155 545 K HN -0.108 nan 8.250 nan 0.000 0.428 546 P HA 0.124 nan 4.420 nan 0.000 0.274 546 P C -0.549 176.609 177.300 -0.238 0.000 1.246 546 P CA -0.381 62.221 63.100 -0.830 0.000 0.795 546 P CB 0.934 32.019 31.700 -1.025 0.000 1.006 550 D N 2.925 123.244 120.400 -0.135 0.000 2.464 550 D HA 0.380 5.020 4.640 0.000 0.000 0.243 550 D C -0.930 175.181 176.300 -0.316 0.000 1.104 550 D CA -0.130 53.844 54.000 -0.044 0.000 0.883 550 D CB 0.569 41.478 40.800 0.182 0.000 1.050 550 D HN 0.121 nan 8.370 nan 0.000 0.524 551 F N 2.466 122.308 119.950 -0.179 0.000 2.471 551 F HA 0.313 4.840 4.527 0.000 0.000 0.365 551 F C 1.370 177.017 175.800 -0.255 0.000 1.095 551 F CA 0.186 58.083 58.000 -0.171 0.000 1.174 551 F CB 1.273 40.255 39.000 -0.029 0.000 1.105 551 F HN 0.132 nan 8.300 nan 0.000 0.535 552 T N 1.739 116.160 114.554 -0.223 0.000 2.654 552 T HA 0.869 5.219 4.350 0.000 0.000 0.289 552 T C -0.731 173.820 174.700 -0.248 0.000 1.062 552 T CA -0.566 61.346 62.100 -0.313 0.000 1.041 552 T CB 1.717 70.283 68.868 -0.504 0.000 1.417 552 T HN 0.737 nan 8.240 nan 0.000 0.510 553 G N -0.160 108.545 108.800 -0.159 0.000 2.733 553 G HA2 0.519 4.479 3.960 0.000 0.000 0.297 553 G HA3 0.519 4.479 3.960 0.000 0.000 0.297 553 G C -0.565 174.385 174.900 0.082 0.000 1.422 553 G CA -0.523 44.579 45.100 0.003 0.000 0.942 553 G HN 0.660 nan 8.290 nan 0.000 0.510 554 Y N 1.151 121.621 120.300 0.284 0.000 2.274 554 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 554 Y C 2.563 178.506 175.900 0.070 0.000 1.145 554 Y CA 2.008 60.187 58.100 0.131 0.000 1.203 554 Y CB 0.217 38.678 38.460 0.001 0.000 0.984 554 Y HN 0.567 nan 8.280 nan 0.000 0.533 555 G N -2.174 106.738 108.800 0.185 0.000 3.393 555 G HA2 0.015 3.975 3.960 0.000 0.000 0.255 555 G HA3 0.015 3.975 3.960 0.000 0.000 0.255 555 G C -0.439 174.483 174.900 0.037 0.000 1.097 555 G CA -0.220 44.937 45.100 0.095 0.000 0.780 555 G HN 0.296 nan 8.290 nan 0.000 0.540 556 C N 1.865 121.178 119.300 0.022 0.000 2.610 556 C HA 0.267 4.727 4.460 0.000 0.000 0.382 556 C C 2.198 177.145 174.990 -0.071 0.000 1.287 556 C CA -0.418 58.579 59.018 -0.037 0.000 1.640 556 C CB -0.988 26.715 27.740 -0.060 0.000 2.335 556 C HN 0.272 nan 8.230 nan 0.000 0.577 557 V N 6.384 126.245 119.914 -0.089 0.000 2.282 557 V HA -0.196 3.924 4.120 0.000 0.000 0.249 557 V C 2.270 178.252 176.094 -0.188 0.000 1.057 557 V CA 2.299 64.529 62.300 -0.116 0.000 1.032 557 V CB -0.505 31.250 31.823 -0.114 0.000 0.645 557 V HN 0.830 nan 8.190 nan 0.000 0.447 558 N N -0.716 117.811 118.700 -0.288 0.000 2.270 558 N HA -0.114 4.627 4.740 0.000 0.000 0.181 558 N C 1.774 177.138 175.510 -0.243 0.000 1.016 558 N CA 1.552 54.314 53.050 -0.480 0.000 0.870 558 N CB -0.643 37.338 38.487 -0.844 0.000 0.979 558 N HN 0.474 nan 8.380 nan 0.000 0.431 559 C N 0.811 120.001 119.300 -0.183 0.000 2.413 559 C HA -0.102 4.358 4.460 0.000 0.000 0.276 559 C C 2.828 177.701 174.990 -0.195 0.000 1.236 559 C CA 0.693 59.603 59.018 -0.179 0.000 1.735 559 C CB -0.847 26.785 27.740 -0.180 0.000 2.031 559 C HN 0.467 nan 8.230 nan 0.000 0.474 560 R N 1.592 122.008 120.500 -0.141 0.000 2.075 560 R HA -0.022 4.318 4.340 0.000 0.000 0.232 560 R C 1.134 177.376 176.300 -0.097 0.000 1.126 560 R CA 1.282 57.316 56.100 -0.109 0.000 0.963 560 R CB -0.370 29.895 30.300 -0.058 0.000 0.858 560 R HN 0.481 nan 8.270 nan 0.000 0.435 564 L N 0.951 122.135 121.223 -0.063 0.000 2.179 564 L HA 0.161 4.501 4.340 0.000 0.000 0.208 564 L C 2.344 179.212 176.870 -0.003 0.000 1.096 564 L CA 1.421 56.254 54.840 -0.011 0.000 0.779 564 L CB -0.114 41.940 42.059 -0.009 0.000 0.922 564 L HN 0.151 nan 8.230 nan 0.000 0.443 565 A N -1.148 121.660 122.820 -0.020 0.000 2.044 565 A HA 0.110 4.430 4.320 0.000 0.000 0.213 565 A C 2.000 179.571 177.584 -0.022 0.000 1.169 565 A CA 0.735 52.764 52.037 -0.014 0.000 0.724 565 A CB 0.121 19.116 19.000 -0.009 0.000 0.840 565 A HN 0.159 nan 8.150 nan 0.000 0.463 566 V N -3.433 116.456 119.914 -0.043 0.000 2.996 566 V HA 0.007 4.127 4.120 0.000 0.000 0.235 566 V C 1.888 178.035 176.094 0.087 0.000 1.205 566 V CA 0.218 62.488 62.300 -0.050 0.000 1.225 566 V CB -0.715 30.958 31.823 -0.250 0.000 0.995 566 V HN 0.657 nan 8.190 nan 0.000 0.484 567 W N 1.862 123.047 121.300 -0.191 0.000 2.392 567 W HA -0.091 4.569 4.660 0.000 0.000 0.279 567 W C 2.590 179.056 176.519 -0.088 0.000 1.225 567 W CA 1.765 59.027 57.345 -0.138 0.000 1.233 567 W CB -1.219 28.169 29.460 -0.120 0.000 1.122 567 W HN 0.472 nan 8.180 nan 0.000 0.561 568 T N -3.020 111.617 114.554 0.139 0.000 3.118 568 T HA -0.079 4.271 4.350 0.000 0.000 0.260 568 T C 0.334 175.052 174.700 0.029 0.000 1.139 568 T CA 0.228 62.364 62.100 0.061 0.000 1.085 568 T CB -0.303 68.591 68.868 0.045 0.000 0.934 568 T HN -0.024 nan 8.240 nan 0.000 0.518 569 D N 2.495 122.914 120.400 0.031 0.000 2.425 569 D HA 0.163 4.803 4.640 0.000 0.000 0.247 569 D C -1.425 174.874 176.300 -0.002 0.000 1.147 569 D CA -1.967 52.042 54.000 0.015 0.000 0.879 569 D CB 1.292 42.105 40.800 0.022 0.000 1.179 569 D HN -0.044 nan 8.370 nan 0.000 0.456 570 P HA -0.165 nan 4.420 nan 0.000 0.216 570 P C 0.964 178.250 177.300 -0.023 0.000 1.150 570 P CA 1.283 64.374 63.100 -0.016 0.000 0.837 570 P CB 0.145 31.839 31.700 -0.009 0.000 0.786 571 K N -0.256 120.136 120.400 -0.013 0.000 2.062 571 K HA -0.068 4.252 4.320 0.000 0.000 0.205 571 K C 1.838 178.422 176.600 -0.027 0.000 1.051 571 K CA 1.020 57.298 56.287 -0.016 0.000 0.941 571 K CB -0.556 31.942 32.500 -0.004 0.000 0.719 571 K HN -0.148 nan 8.250 nan 0.000 0.440 572 V N 1.345 121.248 119.914 -0.018 0.000 2.358 572 V HA -0.256 3.864 4.120 0.000 0.000 0.246 572 V C 2.383 178.402 176.094 -0.124 0.000 1.047 572 V CA 2.107 64.388 62.300 -0.030 0.000 1.035 572 V CB -0.397 31.453 31.823 0.044 0.000 0.658 572 V HN 0.578 nan 8.190 nan 0.000 0.452 573 S N -0.489 115.137 115.700 -0.122 0.000 2.368 573 S HA -0.191 4.279 4.470 0.000 0.000 0.224 573 S C 2.081 176.595 174.600 -0.145 0.000 1.029 573 S CA 1.641 59.733 58.200 -0.180 0.000 0.988 573 S CB -0.589 62.531 63.200 -0.133 0.000 0.838 573 S HN 0.481 nan 8.310 nan 0.000 0.462 574 S N 2.183 117.831 115.700 -0.088 0.000 2.359 574 S HA 0.038 4.508 4.470 0.000 0.000 0.224 574 S C 1.799 176.365 174.600 -0.057 0.000 1.035 574 S CA 1.527 59.690 58.200 -0.061 0.000 1.018 574 S CB -0.585 62.592 63.200 -0.039 0.000 0.876 574 S HN 0.520 nan 8.310 nan 0.000 0.448 575 I N 1.143 121.679 120.570 -0.057 0.000 2.226 575 I HA -0.187 3.983 4.170 0.000 0.000 0.245 575 I C 2.023 178.150 176.117 0.017 0.000 1.100 575 I CA 1.225 62.513 61.300 -0.019 0.000 1.374 575 I CB -0.346 37.646 38.000 -0.012 0.000 1.057 575 I HN 0.252 nan 8.210 nan 0.000 0.413 576 I N 0.528 121.037 120.570 -0.101 0.000 2.252 576 I HA -0.258 3.912 4.170 0.000 0.000 0.245 576 I C 2.150 178.211 176.117 -0.093 0.000 1.102 576 I CA 1.189 62.392 61.300 -0.161 0.000 1.385 576 I CB -0.494 37.236 38.000 -0.451 0.000 1.064 576 I HN 0.282 nan 8.210 nan 0.000 0.414 577 N N 1.012 119.646 118.700 -0.111 0.000 2.188 577 N HA -0.125 4.616 4.740 0.000 0.000 0.184 577 N C 1.491 176.991 175.510 -0.017 0.000 1.018 577 N CA 1.221 54.237 53.050 -0.057 0.000 0.858 577 N CB -0.366 38.094 38.487 -0.046 0.000 0.989 577 N HN 0.372 nan 8.380 nan 0.000 0.426 578 N N 0.239 118.926 118.700 -0.021 0.000 2.432 578 N HA 0.003 4.743 4.740 0.000 0.000 0.174 578 N C 0.362 175.849 175.510 -0.039 0.000 1.037 578 N CA 0.660 53.698 53.050 -0.020 0.000 0.892 578 N CB 0.201 38.673 38.487 -0.024 0.000 1.049 578 N HN 0.211 nan 8.380 nan 0.000 0.442 579 D N -1.167 119.199 120.400 -0.057 0.000 2.423 579 D HA 0.087 4.727 4.640 0.000 0.000 0.208 579 D C -0.204 175.893 176.300 -0.339 0.000 1.068 579 D CA 0.267 54.157 54.000 -0.184 0.000 0.860 579 D CB 0.712 41.380 40.800 -0.219 0.000 0.992 579 D HN 0.152 nan 8.370 nan 0.000 0.504 580 Y N 0.005 120.224 120.300 -0.135 0.000 2.562 580 Y HA 0.415 4.965 4.550 0.000 0.000 0.343 580 Y C 0.000 175.856 175.900 -0.074 0.000 1.025 580 Y CA -1.023 56.987 58.100 -0.151 0.000 1.082 580 Y CB 2.066 40.417 38.460 -0.182 0.000 1.264 580 Y HN -0.421 nan 8.280 nan 0.000 0.478 581 V N 4.026 124.022 119.914 0.136 0.000 2.333 581 V HA 0.209 4.329 4.120 0.000 0.000 0.274 581 V C -0.640 175.527 176.094 0.122 0.000 1.028 581 V CA -0.675 61.716 62.300 0.152 0.000 0.851 581 V CB 0.988 32.916 31.823 0.175 0.000 1.000 581 V HN 0.461 nan 8.190 nan 0.000 0.456 582 L N 7.662 128.945 121.223 0.101 0.000 2.319 582 L HA 0.522 4.862 4.340 0.000 0.000 0.280 582 L C -0.332 176.602 176.870 0.106 0.000 1.099 582 L CA 0.589 55.462 54.840 0.056 0.000 0.828 582 L CB 0.492 42.547 42.059 -0.007 0.000 1.150 582 L HN 0.518 nan 8.230 nan 0.000 0.442 583 I N 4.701 125.297 120.570 0.043 0.000 2.411 583 I HA 0.246 4.416 4.170 0.000 0.000 0.284 583 I C -0.119 175.933 176.117 -0.108 0.000 1.012 583 I CA -0.604 60.700 61.300 0.006 0.000 1.119 583 I CB 1.564 39.533 38.000 -0.052 0.000 1.261 583 I HN 0.640 nan 8.210 nan 0.000 0.448 584 T N 5.162 119.666 114.554 -0.083 0.000 2.729 584 T HA 0.553 4.903 4.350 0.000 0.000 0.296 584 T C -0.318 174.145 174.700 -0.394 0.000 0.928 584 T CA -0.551 61.407 62.100 -0.235 0.000 1.045 584 T CB 0.506 69.298 68.868 -0.127 0.000 0.902 584 T HN 0.347 nan 8.240 nan 0.000 0.500 585 L N 4.296 125.146 121.223 -0.621 0.000 2.297 585 L HA 0.341 4.681 4.340 0.000 0.000 0.277 585 L C -0.660 175.945 176.870 -0.442 0.000 1.040 585 L CA -1.115 53.327 54.840 -0.664 0.000 0.867 585 L CB 0.152 41.516 42.059 -1.158 0.000 1.244 585 L HN 0.679 nan 8.230 nan 0.000 0.433 586 Y N 2.178 122.376 120.300 -0.171 0.000 2.584 586 Y HA 0.027 4.577 4.550 0.000 0.000 0.351 586 Y C 1.399 177.322 175.900 0.038 0.000 1.030 586 Y CA -0.267 57.725 58.100 -0.179 0.000 1.332 586 Y CB 1.001 39.211 38.460 -0.417 0.000 1.148 586 Y HN 0.487 nan 8.280 nan 0.000 0.528 587 V N -0.679 119.337 119.914 0.169 0.000 3.305 587 V HA -0.104 4.016 4.120 0.000 0.000 0.269 587 V C 0.705 176.922 176.094 0.204 0.000 1.157 587 V CA 1.551 63.992 62.300 0.235 0.000 1.157 587 V CB -0.215 31.730 31.823 0.203 0.000 0.772 587 V HN 0.778 nan 8.190 nan 0.000 0.498 588 D N -0.600 119.923 120.400 0.204 0.000 2.501 588 D HA 0.113 4.753 4.640 0.000 0.000 0.226 588 D C 0.427 176.908 176.300 0.303 0.000 1.198 588 D CA -0.445 53.687 54.000 0.219 0.000 0.830 588 D CB -0.770 40.154 40.800 0.207 0.000 1.014 588 D HN 0.438 nan 8.370 nan 0.000 0.496 589 N N 1.647 120.547 118.700 0.333 0.000 2.468 589 N HA -0.024 4.716 4.740 0.000 0.000 0.265 589 N C 0.739 176.384 175.510 0.224 0.000 1.199 589 N CA 0.002 53.273 53.050 0.367 0.000 0.928 589 N CB 0.980 39.692 38.487 0.376 0.000 1.059 589 N HN -0.143 nan 8.380 nan 0.000 0.467 590 K N 1.461 121.956 120.400 0.159 0.000 2.379 590 K HA 0.068 4.388 4.320 0.000 0.000 0.194 590 K C 0.019 176.666 176.600 0.078 0.000 1.031 590 K CA 0.192 56.537 56.287 0.096 0.000 1.037 590 K CB -0.429 32.104 32.500 0.054 0.000 0.824 590 K HN 0.525 nan 8.250 nan 0.000 0.516 591 T N 4.730 119.339 114.554 0.092 0.000 2.765 591 T HA -0.018 4.332 4.350 0.000 0.000 0.275 591 T C -2.512 172.231 174.700 0.073 0.000 1.007 591 T CA -0.554 61.594 62.100 0.080 0.000 1.175 591 T CB 0.234 69.164 68.868 0.104 0.000 0.993 591 T HN -0.004 nan 8.240 nan 0.000 0.510 592 P HA 0.130 nan 4.420 nan 0.000 0.268 592 P C 0.219 177.544 177.300 0.041 0.000 1.205 592 P CA -0.265 62.858 63.100 0.038 0.000 0.771 592 P CB 0.427 32.144 31.700 0.027 0.000 0.858 593 L N 2.031 123.270 121.223 0.027 0.000 2.473 593 L HA 0.030 4.370 4.340 0.000 0.000 0.268 593 L C 1.944 178.823 176.870 0.016 0.000 1.215 593 L CA 0.163 55.013 54.840 0.018 0.000 0.823 593 L CB -0.146 41.908 42.059 -0.008 0.000 1.099 593 L HN 0.444 nan 8.230 nan 0.000 0.483 594 T N 0.385 114.950 114.554 0.018 0.000 2.699 594 T HA -0.162 4.188 4.350 0.000 0.000 0.268 594 T C 0.377 175.081 174.700 0.007 0.000 1.036 594 T CA 1.571 63.681 62.100 0.016 0.000 1.147 594 T CB -0.178 68.701 68.868 0.019 0.000 0.862 594 T HN 0.762 nan 8.240 nan 0.000 0.446 595 E N 0.336 120.534 120.200 -0.002 0.000 2.408 595 E HA 0.522 4.872 4.350 0.000 0.000 0.275 595 E C -3.319 173.269 176.600 -0.021 0.000 0.935 595 E CA -2.587 53.808 56.400 -0.009 0.000 0.775 595 E CB 1.521 31.215 29.700 -0.010 0.000 1.277 595 E HN -0.089 nan 8.360 nan 0.000 0.455 596 P HA 0.177 nan 4.420 nan 0.000 0.274 596 P C -0.974 176.294 177.300 -0.054 0.000 1.237 596 P CA -0.529 62.548 63.100 -0.038 0.000 0.793 596 P CB 0.708 32.389 31.700 -0.032 0.000 0.977 597 V N 1.906 121.772 119.914 -0.079 0.000 2.483 597 V HA 0.297 4.418 4.120 0.000 0.000 0.297 597 V C 0.049 176.067 176.094 -0.128 0.000 1.027 597 V CA -0.668 61.568 62.300 -0.106 0.000 0.855 597 V CB 1.484 33.224 31.823 -0.138 0.000 0.995 597 V HN 0.398 nan 8.190 nan 0.000 0.424 598 K N 4.452 124.787 120.400 -0.108 0.000 2.276 598 K HA 0.640 4.961 4.320 0.000 0.000 0.285 598 K C -0.372 176.143 176.600 -0.142 0.000 1.062 598 K CA -0.221 56.002 56.287 -0.108 0.000 0.918 598 K CB 0.945 33.403 32.500 -0.070 0.000 1.055 598 K HN 0.715 nan 8.250 nan 0.000 0.477 602 N N 1.809 120.525 118.700 0.026 0.000 2.068 602 N HA -0.120 4.620 4.740 0.000 0.000 0.290 602 N C 0.206 175.720 175.510 0.007 0.000 1.372 602 N CA 0.885 53.941 53.050 0.010 0.000 0.863 602 N CB 0.213 38.701 38.487 0.000 0.000 1.174 602 N HN 0.481 nan 8.380 nan 0.000 0.494 603 G N 1.490 110.293 108.800 0.005 0.000 4.543 603 G HA2 0.157 4.117 3.960 0.000 0.000 0.286 603 G HA3 0.157 4.117 3.960 0.000 0.000 0.286 603 G C 0.070 174.972 174.900 0.003 0.000 1.112 603 G CA -0.266 44.837 45.100 0.005 0.000 0.870 603 G HN 0.530 nan 8.290 nan 0.000 0.540 604 T N -3.415 111.141 114.554 0.004 0.000 2.887 604 T HA 0.600 4.950 4.350 0.000 0.000 0.292 604 T C -0.512 174.185 174.700 -0.005 0.000 1.087 604 T CA -0.774 61.326 62.100 -0.001 0.000 1.009 604 T CB 2.519 71.385 68.868 -0.003 0.000 1.203 604 T HN -0.003 nan 8.240 nan 0.000 0.518 605 E N 0.411 120.603 120.200 -0.012 0.000 2.413 605 E HA 0.391 4.741 4.350 0.000 0.000 0.263 605 E C -0.379 176.205 176.600 -0.026 0.000 1.015 605 E CA -0.064 56.321 56.400 -0.024 0.000 0.916 605 E CB 0.500 30.185 29.700 -0.025 0.000 0.947 605 E HN 0.978 nan 8.360 nan 0.000 0.440 606 R N 2.358 122.830 120.500 -0.046 0.000 2.621 606 R HA 0.400 4.740 4.340 0.000 0.000 0.284 606 R C -0.625 175.628 176.300 -0.079 0.000 0.998 606 R CA -0.600 55.470 56.100 -0.050 0.000 0.895 606 R CB 1.130 31.406 30.300 -0.039 0.000 1.195 606 R HN 0.552 nan 8.270 nan 0.000 0.450 607 T N 4.005 118.522 114.554 -0.061 0.000 2.738 607 T HA 0.422 4.772 4.350 0.000 0.000 0.298 607 T C 0.205 174.862 174.700 -0.071 0.000 0.962 607 T CA -0.268 61.791 62.100 -0.069 0.000 0.972 607 T CB -0.037 68.804 68.868 -0.045 0.000 0.928 607 T HN 0.436 nan 8.240 nan 0.000 0.474 608 L N 4.479 125.638 121.223 -0.108 0.000 2.313 608 L HA 0.423 4.763 4.340 0.000 0.000 0.282 608 L C 1.485 178.317 176.870 -0.063 0.000 1.092 608 L CA -0.238 54.544 54.840 -0.097 0.000 0.831 608 L CB 0.696 42.656 42.059 -0.165 0.000 1.159 608 L HN 0.596 nan 8.230 nan 0.000 0.442 609 R N 0.578 121.060 120.500 -0.031 0.000 2.342 609 R HA 0.135 4.475 4.340 0.000 0.000 0.204 609 R C 0.395 176.697 176.300 0.004 0.000 0.882 609 R CA 0.302 56.394 56.100 -0.014 0.000 1.041 609 R CB 0.835 31.132 30.300 -0.005 0.000 1.188 609 R HN 0.755 nan 8.270 nan 0.000 0.598 610 T N -2.848 111.717 114.554 0.018 0.000 2.930 610 T HA 0.281 4.632 4.350 0.000 0.000 0.290 610 T C 1.299 176.034 174.700 0.058 0.000 1.052 610 T CA -0.832 61.297 62.100 0.049 0.000 1.017 610 T CB 2.136 71.048 68.868 0.073 0.000 1.137 610 T HN -0.236 nan 8.240 nan 0.000 0.511 611 V N 1.696 121.672 119.914 0.104 0.000 2.332 611 V HA -0.061 4.059 4.120 0.000 0.000 0.248 611 V C 2.913 179.138 176.094 0.218 0.000 1.055 611 V CA 2.586 64.980 62.300 0.156 0.000 1.038 611 V CB -1.532 30.442 31.823 0.251 0.000 0.651 611 V HN 1.115 nan 8.190 nan 0.000 0.450 612 G N -0.131 108.813 108.800 0.240 0.000 2.476 612 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 612 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 612 G C 1.229 176.245 174.900 0.193 0.000 1.164 612 G CA 1.164 46.419 45.100 0.257 0.000 0.768 612 G HN 0.517 nan 8.290 nan 0.000 0.560 613 D N 0.309 120.778 120.400 0.114 0.000 2.123 613 D HA -0.112 4.529 4.640 0.000 0.000 0.196 613 D C 2.221 178.553 176.300 0.053 0.000 0.992 613 D CA 1.239 55.283 54.000 0.073 0.000 0.833 613 D CB -0.223 40.591 40.800 0.023 0.000 0.954 613 D HN 0.468 nan 8.370 nan 0.000 0.455 614 K N -0.107 120.272 120.400 -0.035 0.000 2.026 614 K HA -0.162 4.158 4.320 0.000 0.000 0.208 614 K C 2.184 178.642 176.600 -0.236 0.000 1.048 614 K CA 1.174 57.332 56.287 -0.214 0.000 0.929 614 K CB -0.294 31.971 32.500 -0.392 0.000 0.713 614 K HN 0.187 nan 8.250 nan 0.000 0.439 615 W N 1.048 122.459 121.300 0.185 0.000 2.436 615 W HA -0.035 4.625 4.660 0.000 0.000 0.284 615 W C 2.461 179.132 176.519 0.253 0.000 1.225 615 W CA 0.620 58.110 57.345 0.242 0.000 1.271 615 W CB -0.080 29.510 29.460 0.216 0.000 1.114 615 W HN 0.078 nan 8.180 nan 0.000 0.559 616 S N -0.290 115.610 115.700 0.334 0.000 2.370 616 S HA -0.291 4.179 4.470 0.000 0.000 0.226 616 S C 1.467 176.142 174.600 0.125 0.000 1.033 616 S CA 1.613 59.930 58.200 0.194 0.000 1.011 616 S CB -0.867 62.416 63.200 0.139 0.000 0.852 616 S HN 0.403 nan 8.310 nan 0.000 0.457 617 Y N 2.094 122.407 120.300 0.022 0.000 2.163 617 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 617 Y C 1.863 177.747 175.900 -0.026 0.000 1.136 617 Y CA 1.283 59.365 58.100 -0.030 0.000 1.147 617 Y CB -0.412 38.008 38.460 -0.066 0.000 0.987 617 Y HN 0.125 nan 8.280 nan 0.000 0.509 618 L N 0.182 121.392 121.223 -0.021 0.000 2.156 618 L HA -0.198 4.142 4.340 0.000 0.000 0.208 618 L C 2.670 179.537 176.870 -0.005 0.000 1.095 618 L CA 1.494 56.290 54.840 -0.073 0.000 0.770 618 L CB -0.647 41.439 42.059 0.044 0.000 0.914 618 L HN 0.327 nan 8.230 nan 0.000 0.439 619 Q N 0.483 120.327 119.800 0.074 0.000 2.061 619 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 619 Q C 2.379 178.228 176.000 -0.252 0.000 0.984 619 Q CA 1.751 57.408 55.803 -0.243 0.000 0.846 619 Q CB 0.089 28.411 28.738 -0.694 0.000 0.902 619 Q HN 0.447 nan 8.270 nan 0.000 0.421 620 R N -0.319 120.019 120.500 -0.270 0.000 2.070 620 R HA -0.131 4.209 4.340 0.000 0.000 0.233 620 R C 2.476 178.597 176.300 -0.298 0.000 1.137 620 R CA 1.775 57.710 56.100 -0.274 0.000 0.945 620 R CB -0.563 29.594 30.300 -0.238 0.000 0.845 620 R HN 0.358 nan 8.270 nan 0.000 0.430 621 V N -0.755 118.898 119.914 -0.435 0.000 2.719 621 V HA -0.061 4.060 4.120 0.000 0.000 0.252 621 V C 1.602 177.504 176.094 -0.320 0.000 1.065 621 V CA 1.390 63.450 62.300 -0.400 0.000 1.086 621 V CB -0.317 31.176 31.823 -0.551 0.000 0.700 621 V HN 0.182 nan 8.190 nan 0.000 0.467 622 K N -0.730 119.445 120.400 -0.374 0.000 2.276 622 K HA 0.286 4.606 4.320 0.000 0.000 0.198 622 K C 1.359 177.535 176.600 -0.707 0.000 1.052 622 K CA 0.934 56.885 56.287 -0.560 0.000 0.984 622 K CB 0.115 32.160 32.500 -0.757 0.000 0.836 622 K HN 0.564 nan 8.250 nan 0.000 0.490 623 F N -0.073 119.834 119.950 -0.072 0.000 2.706 623 F HA 0.285 4.812 4.527 0.000 0.000 0.313 623 F C 1.052 176.794 175.800 -0.097 0.000 1.096 623 F CA -0.143 57.845 58.000 -0.019 0.000 1.219 623 F CB 0.839 39.883 39.000 0.074 0.000 1.051 623 F HN 0.097 nan 8.300 nan 0.000 0.568 624 G N 1.272 110.037 108.800 -0.058 0.000 2.225 624 G HA2 -0.021 3.940 3.960 0.000 0.000 0.267 624 G HA3 -0.021 3.940 3.960 0.000 0.000 0.267 624 G C 0.045 174.843 174.900 -0.170 0.000 1.024 624 G CA 0.243 45.288 45.100 -0.093 0.000 0.784 624 G HN 0.767 nan 8.290 nan 0.000 0.507 625 A N -0.442 122.180 122.820 -0.331 0.000 2.475 625 A HA 0.789 5.109 4.320 0.000 0.000 0.301 625 A C 0.339 177.607 177.584 -0.525 0.000 1.059 625 A CA 0.142 51.851 52.037 -0.546 0.000 0.710 625 A CB 1.178 19.441 19.000 -1.229 0.000 1.288 625 A HN 0.966 nan 8.150 nan 0.000 0.408 626 N N 0.384 118.847 118.700 -0.396 0.000 2.241 626 N HA 0.334 5.074 4.740 0.000 0.000 0.238 626 N C -0.056 175.314 175.510 -0.235 0.000 1.244 626 N CA 0.541 53.422 53.050 -0.283 0.000 0.880 626 N CB 0.658 39.044 38.487 -0.167 0.000 1.179 626 N HN 0.756 nan 8.380 nan 0.000 0.513 627 A N 0.366 123.007 122.820 -0.299 0.000 2.293 627 A HA 0.746 5.067 4.320 0.000 0.000 0.302 627 A C -0.591 176.928 177.584 -0.109 0.000 1.119 627 A CA -0.233 51.706 52.037 -0.163 0.000 0.823 627 A CB 0.776 19.716 19.000 -0.101 0.000 1.097 627 A HN 0.284 nan 8.150 nan 0.000 0.491 628 Q N 0.995 120.762 119.800 -0.055 0.000 2.359 628 Q HA 0.519 4.859 4.340 0.000 0.000 0.274 628 Q C -2.699 173.260 176.000 -0.068 0.000 1.074 628 Q CA -1.579 54.197 55.803 -0.045 0.000 0.810 628 Q CB 2.139 30.846 28.738 -0.051 0.000 1.342 628 Q HN 0.586 nan 8.270 nan 0.000 0.427 629 P HA 0.192 nan 4.420 nan 0.000 0.271 629 P C -1.201 176.013 177.300 -0.143 0.000 1.218 629 P CA -0.050 62.923 63.100 -0.212 0.000 0.780 629 P CB 0.490 32.066 31.700 -0.206 0.000 0.901 630 F N 2.587 122.239 119.950 -0.496 0.000 2.689 630 F HA 0.370 4.897 4.527 0.000 0.000 0.332 630 F C -1.618 173.994 175.800 -0.314 0.000 1.209 630 F CA -0.719 57.096 58.000 -0.308 0.000 1.028 630 F CB 1.080 39.977 39.000 -0.172 0.000 1.291 630 F HN 0.147 nan 8.300 nan 0.000 0.500 631 Y N 5.047 125.241 120.300 -0.178 0.000 2.352 631 Y HA 0.722 5.272 4.550 0.000 0.000 0.339 631 Y C -0.641 175.167 175.900 -0.154 0.000 0.992 631 Y CA -1.322 56.766 58.100 -0.020 0.000 1.100 631 Y CB 1.791 40.360 38.460 0.181 0.000 1.192 631 Y HN 0.297 nan 8.280 nan 0.000 0.458 632 V N 4.952 124.909 119.914 0.071 0.000 2.577 632 V HA 0.410 4.530 4.120 0.000 0.000 0.303 632 V C -0.521 175.596 176.094 0.037 0.000 1.042 632 V CA -1.047 61.231 62.300 -0.036 0.000 0.872 632 V CB 1.836 33.464 31.823 -0.325 0.000 0.998 632 V HN 0.597 nan 8.190 nan 0.000 0.423 633 L N 6.429 127.667 121.223 0.026 0.000 2.275 633 L HA 0.720 5.060 4.340 0.000 0.000 0.288 633 L C -0.300 176.623 176.870 0.087 0.000 1.046 633 L CA -0.364 54.463 54.840 -0.021 0.000 0.805 633 L CB 1.153 43.103 42.059 -0.182 0.000 1.193 633 L HN 0.673 nan 8.230 nan 0.000 0.426 634 I N -1.120 119.525 120.570 0.125 0.000 2.969 634 I HA 0.604 4.774 4.170 0.000 0.000 0.307 634 I C -0.933 175.273 176.117 0.150 0.000 1.149 634 I CA -0.973 60.429 61.300 0.170 0.000 1.008 634 I CB 2.246 40.390 38.000 0.241 0.000 1.232 634 I HN 0.491 nan 8.210 nan 0.000 0.435 635 D N 2.227 122.745 120.400 0.197 0.000 2.478 635 D HA 0.160 4.801 4.640 0.000 0.000 0.274 635 D C 0.260 176.677 176.300 0.194 0.000 1.234 635 D CA -0.458 53.702 54.000 0.266 0.000 1.069 635 D CB 0.229 41.216 40.800 0.311 0.000 1.113 635 D HN 0.565 nan 8.370 nan 0.000 0.571 636 N N -0.610 118.220 118.700 0.217 0.000 2.521 636 N HA -0.063 4.677 4.740 0.000 0.000 0.188 636 N C 0.221 175.789 175.510 0.096 0.000 1.146 636 N CA 0.382 53.506 53.050 0.123 0.000 0.893 636 N CB 0.221 38.777 38.487 0.114 0.000 0.975 636 N HN 0.560 nan 8.380 nan 0.000 0.451 637 E N -0.540 119.728 120.200 0.114 0.000 2.501 637 E HA 0.180 4.530 4.350 0.000 0.000 0.201 637 E C 0.600 177.284 176.600 0.141 0.000 1.016 637 E CA -0.202 56.261 56.400 0.105 0.000 0.920 637 E CB 0.487 30.235 29.700 0.081 0.000 1.023 637 E HN 0.273 nan 8.360 nan 0.000 0.474 638 G N 1.986 110.893 108.800 0.178 0.000 2.148 638 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 638 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 638 G C -0.181 174.854 174.900 0.225 0.000 0.981 638 G CA 0.086 45.329 45.100 0.239 0.000 0.670 638 G HN 0.292 nan 8.290 nan 0.000 0.528 639 N N 1.951 120.758 118.700 0.180 0.000 2.470 639 N HA 0.470 5.211 4.740 0.000 0.000 0.268 639 N C -2.496 173.128 175.510 0.189 0.000 1.136 639 N CA -1.133 52.015 53.050 0.164 0.000 0.961 639 N CB 0.988 39.548 38.487 0.122 0.000 1.067 639 N HN 0.116 nan 8.380 nan 0.000 0.468 640 P HA -0.000 nan 4.420 nan 0.000 0.268 640 P C -0.019 177.367 177.300 0.144 0.000 1.205 640 P CA 0.169 63.388 63.100 0.200 0.000 0.771 640 P CB 0.682 32.514 31.700 0.221 0.000 0.858 641 L N 0.975 122.270 121.223 0.120 0.000 2.693 641 L HA 0.311 4.651 4.340 0.000 0.000 0.235 641 L C 0.735 177.639 176.870 0.057 0.000 1.127 641 L CA 0.471 55.366 54.840 0.091 0.000 0.914 641 L CB -0.047 42.068 42.059 0.094 0.000 1.193 641 L HN 0.440 nan 8.230 nan 0.000 0.502 642 N N -0.009 118.737 118.700 0.076 0.000 3.185 642 N HA 0.139 4.879 4.740 0.000 0.000 0.238 642 N C -1.399 174.207 175.510 0.159 0.000 1.451 642 N CA -0.641 52.470 53.050 0.102 0.000 0.888 642 N CB 1.448 39.974 38.487 0.066 0.000 1.413 642 N HN -0.046 nan 8.380 nan 0.000 0.511 643 K N 0.225 120.728 120.400 0.172 0.000 2.336 643 K HA 0.381 4.701 4.320 0.000 0.000 0.262 643 K C -0.093 176.622 176.600 0.191 0.000 0.992 643 K CA -0.241 56.139 56.287 0.156 0.000 0.927 643 K CB 0.222 32.789 32.500 0.111 0.000 0.956 643 K HN 0.323 nan 8.250 nan 0.000 0.495 644 S N 0.354 116.085 115.700 0.052 0.000 2.603 644 S HA 0.107 4.577 4.470 0.000 0.000 0.268 644 S C -0.965 173.495 174.600 -0.234 0.000 1.317 644 S CA -0.578 57.526 58.200 -0.161 0.000 1.012 644 S CB 0.121 62.940 63.200 -0.635 0.000 0.926 644 S HN 0.528 nan 8.310 nan 0.000 0.539 645 Y N 0.133 120.103 120.300 -0.551 0.000 2.409 645 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 645 Y C 0.112 175.885 175.900 -0.211 0.000 0.973 645 Y CA -0.492 57.291 58.100 -0.528 0.000 1.064 645 Y CB 0.882 38.621 38.460 -1.201 0.000 1.207 645 Y HN 0.770 nan 8.280 nan 0.000 0.452 646 A N 3.833 126.588 122.820 -0.108 0.000 3.792 646 A HA 0.328 4.648 4.320 0.000 0.000 0.176 646 A C -1.785 175.939 177.584 0.234 0.000 1.354 646 A CA -0.328 51.770 52.037 0.100 0.000 1.480 646 A CB -0.309 18.755 19.000 0.106 0.000 1.585 646 A HN 0.689 nan 8.150 nan 0.000 0.640 647 Y N 1.698 122.019 120.300 0.035 0.000 2.404 647 Y HA 0.527 5.077 4.550 0.000 0.000 0.344 647 Y C -1.034 174.872 175.900 0.012 0.000 0.995 647 Y CA -0.801 57.331 58.100 0.054 0.000 1.201 647 Y CB 0.431 38.895 38.460 0.008 0.000 1.151 647 Y HN 0.523 nan 8.280 nan 0.000 0.517 648 D N 5.057 125.215 120.400 -0.403 0.000 2.484 648 D HA 0.085 4.725 4.640 0.000 0.000 0.206 648 D C -0.657 175.523 176.300 -0.200 0.000 1.322 648 D CA -0.328 53.443 54.000 -0.381 0.000 0.913 648 D CB 0.956 41.593 40.800 -0.271 0.000 1.559 648 D HN 0.788 nan 8.370 nan 0.000 0.565 649 E N 1.502 121.510 120.200 -0.320 0.000 2.416 649 E HA -0.006 4.344 4.350 0.000 0.000 0.189 649 E C -0.156 176.405 176.600 -0.065 0.000 1.091 649 E CA -0.051 56.248 56.400 -0.169 0.000 0.889 649 E CB 0.367 29.979 29.700 -0.146 0.000 1.015 649 E HN 0.244 nan 8.360 nan 0.000 0.479 650 D N 1.025 121.421 120.400 -0.006 0.000 2.359 650 D HA 0.029 4.669 4.640 0.000 0.000 0.250 650 D C 0.969 177.318 176.300 0.081 0.000 1.264 650 D CA 0.015 54.040 54.000 0.042 0.000 0.911 650 D CB 0.337 41.175 40.800 0.064 0.000 1.056 650 D HN 0.126 nan 8.370 nan 0.000 0.499 651 I N 2.253 122.850 120.570 0.045 0.000 2.163 651 I HA -0.339 3.832 4.170 0.000 0.000 0.243 651 I C 2.432 178.606 176.117 0.095 0.000 1.085 651 I CA 1.308 62.644 61.300 0.060 0.000 1.347 651 I CB -0.198 37.823 38.000 0.034 0.000 1.044 651 I HN 0.387 nan 8.210 nan 0.000 0.408 652 S N 0.350 116.095 115.700 0.076 0.000 2.428 652 S HA -0.194 4.276 4.470 0.000 0.000 0.230 652 S C 2.039 176.700 174.600 0.102 0.000 1.014 652 S CA 0.898 59.142 58.200 0.073 0.000 0.957 652 S CB -0.298 62.932 63.200 0.050 0.000 0.784 652 S HN 0.388 nan 8.310 nan 0.000 0.499 653 K N -0.317 120.166 120.400 0.138 0.000 2.057 653 K HA -0.109 4.211 4.320 0.000 0.000 0.206 653 K C 2.029 178.778 176.600 0.248 0.000 1.050 653 K CA 1.236 57.641 56.287 0.198 0.000 0.935 653 K CB -0.360 32.276 32.500 0.228 0.000 0.715 653 K HN 0.458 nan 8.250 nan 0.000 0.439 654 Y N 1.347 121.655 120.300 0.013 0.000 2.224 654 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 654 Y C 1.805 177.681 175.900 -0.039 0.000 1.146 654 Y CA 1.385 59.350 58.100 -0.224 0.000 1.182 654 Y CB -0.028 38.224 38.460 -0.347 0.000 0.983 654 Y HN 0.017 nan 8.280 nan 0.000 0.524 655 I N -0.136 120.474 120.570 0.066 0.000 2.179 655 I HA -0.352 3.818 4.170 0.000 0.000 0.242 655 I C 2.266 178.368 176.117 -0.025 0.000 1.088 655 I CA 1.870 63.169 61.300 -0.002 0.000 1.357 655 I CB -0.495 37.523 38.000 0.030 0.000 1.051 655 I HN 0.249 nan 8.210 nan 0.000 0.409 656 N N 0.860 119.579 118.700 0.032 0.000 2.149 656 N HA -0.289 4.451 4.740 0.000 0.000 0.188 656 N C 1.878 177.414 175.510 0.045 0.000 1.019 656 N CA 1.456 54.532 53.050 0.043 0.000 0.857 656 N CB -0.263 38.270 38.487 0.078 0.000 0.997 656 N HN 0.316 nan 8.380 nan 0.000 0.426 657 F N 0.845 120.718 119.950 -0.128 0.000 2.102 657 F HA -0.060 4.467 4.527 0.000 0.000 0.298 657 F C 1.697 177.354 175.800 -0.238 0.000 1.105 657 F CA 1.311 59.205 58.000 -0.177 0.000 1.239 657 F CB -0.450 38.385 39.000 -0.275 0.000 0.991 657 F HN 0.055 nan 8.300 nan 0.000 0.474 658 L N 0.021 120.913 121.223 -0.551 0.000 2.046 658 L HA -0.216 4.125 4.340 0.000 0.000 0.208 658 L C 2.587 179.358 176.870 -0.166 0.000 1.077 658 L CA 1.581 56.107 54.840 -0.523 0.000 0.747 658 L CB -0.917 40.902 42.059 -0.401 0.000 0.896 658 L HN 0.250 nan 8.230 nan 0.000 0.432 659 Q N -0.835 118.898 119.800 -0.112 0.000 2.123 659 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 659 Q C 2.228 178.200 176.000 -0.047 0.000 0.966 659 Q CA 1.729 57.502 55.803 -0.051 0.000 0.845 659 Q CB -0.147 28.572 28.738 -0.033 0.000 0.907 659 Q HN 0.454 nan 8.270 nan 0.000 0.439 660 T N 0.406 114.926 114.554 -0.056 0.000 2.684 660 T HA -0.155 4.195 4.350 0.000 0.000 0.267 660 T C 1.811 176.487 174.700 -0.040 0.000 1.036 660 T CA 1.402 63.482 62.100 -0.033 0.000 1.148 660 T CB -0.651 68.214 68.868 -0.005 0.000 0.863 660 T HN 0.562 nan 8.240 nan 0.000 0.436 661 G N 1.190 109.931 108.800 -0.099 0.000 2.442 661 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 661 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 661 G C 1.511 176.419 174.900 0.014 0.000 1.141 661 G CA 0.694 45.765 45.100 -0.048 0.000 0.763 661 G HN 0.372 nan 8.290 nan 0.000 0.554 662 L N 0.611 121.821 121.223 -0.021 0.000 2.027 662 L HA 0.069 4.409 4.340 0.000 0.000 0.206 662 L C 2.715 179.582 176.870 -0.004 0.000 1.074 662 L CA 1.964 56.743 54.840 -0.102 0.000 0.745 662 L CB -0.771 41.199 42.059 -0.150 0.000 0.898 662 L HN 0.361 nan 8.230 nan 0.000 0.433 663 E N -0.615 119.581 120.200 -0.007 0.000 2.058 663 E HA -0.240 4.110 4.350 0.000 0.000 0.194 663 E C 1.894 178.504 176.600 0.017 0.000 0.997 663 E CA 1.424 57.825 56.400 0.002 0.000 0.801 663 E CB -0.194 29.503 29.700 -0.005 0.000 0.746 663 E HN 0.506 nan 8.360 nan 0.000 0.450 664 N N 0.133 118.850 118.700 0.029 0.000 2.149 664 N HA -0.195 4.545 4.740 0.000 0.000 0.188 664 N C 1.619 177.161 175.510 0.054 0.000 1.019 664 N CA 0.968 54.040 53.050 0.037 0.000 0.857 664 N CB -0.433 38.081 38.487 0.045 0.000 0.997 664 N HN 0.258 nan 8.380 nan 0.000 0.426 665 Y N 1.973 122.242 120.300 -0.052 0.000 2.114 665 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 665 Y C 2.363 178.226 175.900 -0.062 0.000 1.143 665 Y CA 1.607 59.670 58.100 -0.062 0.000 1.135 665 Y CB -0.146 38.249 38.460 -0.108 0.000 0.980 665 Y HN -0.079 nan 8.280 nan 0.000 0.499 666 R N 0.051 120.546 120.500 -0.008 0.000 2.096 666 R HA -0.136 4.204 4.340 0.000 0.000 0.235 666 R C 2.027 178.254 176.300 -0.121 0.000 1.127 666 R CA 1.346 57.394 56.100 -0.086 0.000 0.968 666 R CB -0.151 30.143 30.300 -0.010 0.000 0.861 666 R HN 0.130 nan 8.270 nan 0.000 0.440 667 K N 0.881 121.232 120.400 -0.083 0.000 2.442 667 K HA -0.118 4.202 4.320 0.000 0.000 0.198 667 K C 1.399 177.940 176.600 -0.097 0.000 1.042 667 K CA 0.962 57.206 56.287 -0.071 0.000 0.958 667 K CB 0.101 32.578 32.500 -0.038 0.000 0.766 667 K HN 0.396 nan 8.250 nan 0.000 0.474 668 E N 0.489 120.593 120.200 -0.161 0.000 2.285 668 E HA -0.063 4.287 4.350 0.000 0.000 0.194 668 E C 0.138 176.635 176.600 -0.172 0.000 0.997 668 E CA 0.787 57.083 56.400 -0.174 0.000 0.845 668 E CB 0.279 29.829 29.700 -0.250 0.000 0.782 668 E HN 0.239 nan 8.360 nan 0.000 0.491 669 K N 0.000 120.286 120.400 -0.189 0.000 2.780 669 K HA 0.000 4.320 4.320 0.000 0.000 0.191 669 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 669 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 669 K HN 0.000 nan 8.250 nan 0.000 0.543