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 2zjt_1_A DATA FIRST_RESID 486 DATA SEQUENCE FTDPRKSELY VVEGDXXXXX XXXXXXXMFQ AILPLRGKXX XXXXXXXDRV DATA SEQUENCE LKNTEVQAII TALGTGIHDE FDIGKLRYHK IVLMADADVD GQHISTLLLT DATA SEQUENCE LLFRFMRPLI ENGHVFLAQP PLYKLKWQRS DPEFAYSDRE RDGLLEAGLK DATA SEQUENCE AGKKINKEDG IQRYKGLGEM DAKELWETTM DPSVRVLRQV TLDDAAAADE DATA SEQUENCE LFSILM 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 486 F HA 0.000 nan 4.527 nan 0.000 0.279 486 F C 0.000 175.789 175.800 -0.019 0.000 0.967 486 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 486 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 487 T N 0.307 114.665 114.554 -0.328 0.000 3.260 487 T HA 0.195 4.543 4.350 -0.002 0.000 0.254 487 T C 0.103 174.678 174.700 -0.208 0.000 0.951 487 T CA -0.156 61.642 62.100 -0.504 0.000 0.918 487 T CB -0.825 67.415 68.868 -1.047 0.000 1.098 487 T HN 0.339 nan 8.240 nan 0.000 0.563 488 D N 1.873 122.203 120.400 -0.118 0.000 2.424 488 D HA 0.084 4.722 4.640 -0.002 0.000 0.244 488 D C -1.391 174.855 176.300 -0.089 0.000 1.134 488 D CA -1.660 52.286 54.000 -0.090 0.000 0.881 488 D CB 1.692 42.459 40.800 -0.055 0.000 1.191 488 D HN 0.026 nan 8.370 nan 0.000 0.445 489 P HA -0.224 nan 4.420 nan 0.000 0.219 489 P C 0.925 178.173 177.300 -0.086 0.000 1.161 489 P CA 2.064 65.072 63.100 -0.154 0.000 0.909 489 P CB -0.019 31.593 31.700 -0.147 0.000 0.793 490 R N -0.654 119.789 120.500 -0.094 0.000 2.313 490 R HA 0.103 4.441 4.340 -0.002 0.000 0.199 490 R C 0.895 177.118 176.300 -0.128 0.000 0.958 490 R CA 0.759 56.761 56.100 -0.164 0.000 1.047 490 R CB -0.343 29.828 30.300 -0.216 0.000 0.955 490 R HN 0.215 nan 8.270 nan 0.000 0.481 491 K N 0.843 121.231 120.400 -0.020 0.000 2.501 491 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 491 K C -0.602 176.045 176.600 0.079 0.000 1.067 491 K CA -0.146 56.161 56.287 0.033 0.000 1.060 491 K CB 1.488 33.996 32.500 0.014 0.000 0.873 491 K HN 0.186 nan 8.250 nan 0.000 0.540 492 S N 0.328 116.102 115.700 0.123 0.000 2.599 492 S HA 0.527 4.995 4.470 -0.002 0.000 0.294 492 S C -0.850 173.905 174.600 0.259 0.000 1.094 492 S CA -1.025 57.292 58.200 0.196 0.000 0.931 492 S CB 2.099 65.510 63.200 0.351 0.000 1.093 492 S HN 0.082 nan 8.310 nan 0.000 0.488 493 E N 0.065 120.373 120.200 0.179 0.000 2.312 493 E HA 0.580 4.929 4.350 -0.002 0.000 0.267 493 E C -1.697 174.808 176.600 -0.158 0.000 0.894 493 E CA -0.973 55.469 56.400 0.070 0.000 0.773 493 E CB 2.106 31.765 29.700 -0.068 0.000 1.241 493 E HN 0.433 nan 8.360 nan 0.000 0.432 494 L N 2.301 123.287 121.223 -0.395 0.000 2.294 494 L HA 0.393 4.732 4.340 -0.002 0.000 0.283 494 L C -1.777 174.913 176.870 -0.300 0.000 1.015 494 L CA -0.390 54.080 54.840 -0.617 0.000 0.831 494 L CB 0.227 41.753 42.059 -0.889 0.000 1.217 494 L HN 0.482 nan 8.230 nan 0.000 0.420 495 Y N 3.622 123.749 120.300 -0.289 0.000 2.308 495 Y HA 0.552 5.100 4.550 -0.003 0.000 0.329 495 Y C -0.014 175.794 175.900 -0.153 0.000 1.111 495 Y CA -0.293 57.691 58.100 -0.192 0.000 1.179 495 Y CB 1.836 40.188 38.460 -0.181 0.000 1.201 495 Y HN 0.318 nan 8.280 nan 0.000 0.483 496 V N 5.234 125.157 119.914 0.015 0.000 2.284 496 V HA 0.190 4.308 4.120 -0.002 0.000 0.274 496 V C -0.717 175.396 176.094 0.032 0.000 1.023 496 V CA -0.913 61.389 62.300 0.003 0.000 0.808 496 V CB 0.923 32.730 31.823 -0.027 0.000 1.035 496 V HN 0.480 nan 8.190 nan 0.000 0.445 497 V N 4.627 124.563 119.914 0.037 0.000 2.387 497 V HA 0.200 4.319 4.120 -0.002 0.000 0.260 497 V C 0.638 176.741 176.094 0.014 0.000 1.054 497 V CA -0.329 61.988 62.300 0.028 0.000 0.967 497 V CB 0.480 32.310 31.823 0.012 0.000 1.036 497 V HN 0.870 nan 8.190 nan 0.000 0.481 498 E N 4.190 124.398 120.200 0.013 0.000 1.893 498 E HA 0.383 4.731 4.350 -0.002 0.000 0.269 498 E C 0.824 177.429 176.600 0.008 0.000 1.129 498 E CA -0.112 56.296 56.400 0.012 0.000 0.904 498 E CB 0.925 30.633 29.700 0.015 0.000 1.077 498 E HN 0.835 nan 8.360 nan 0.000 0.407 499 G N 2.325 111.130 108.800 0.007 0.000 2.630 499 G HA2 0.259 4.218 3.960 -0.002 0.000 0.223 499 G HA3 0.259 4.218 3.960 -0.002 0.000 0.223 499 G C -0.098 174.805 174.900 0.005 0.000 1.434 499 G CA -0.046 45.057 45.100 0.004 0.000 1.057 499 G HN 0.574 nan 8.290 nan 0.000 0.570 514 F N 4.976 124.746 119.950 -0.300 0.000 2.421 514 F HA 0.627 5.155 4.527 0.001 0.000 0.358 514 F C -0.427 175.342 175.800 -0.052 0.000 1.115 514 F CA 0.094 57.855 58.000 -0.398 0.000 1.160 514 F CB 0.684 39.291 39.000 -0.654 0.000 1.123 514 F HN 0.616 nan 8.300 nan 0.000 0.508 515 Q N 6.096 125.462 119.800 -0.723 0.000 2.341 515 Q HA 0.584 4.923 4.340 -0.002 0.000 0.268 515 Q C -0.754 174.787 176.000 -0.765 0.000 1.013 515 Q CA -0.994 54.475 55.803 -0.556 0.000 0.798 515 Q CB 1.958 30.588 28.738 -0.180 0.000 1.253 515 Q HN 0.767 nan 8.270 nan 0.000 0.457 516 A N 3.623 126.026 122.820 -0.694 0.000 2.293 516 A HA 0.782 5.101 4.320 -0.002 0.000 0.302 516 A C -0.481 176.980 177.584 -0.205 0.000 1.119 516 A CA -0.450 51.343 52.037 -0.407 0.000 0.823 516 A CB 0.635 19.478 19.000 -0.262 0.000 1.097 516 A HN 0.761 nan 8.150 nan 0.000 0.491 517 I N 1.232 121.738 120.570 -0.106 0.000 2.533 517 I HA 0.416 4.584 4.170 -0.002 0.000 0.290 517 I C -1.409 174.688 176.117 -0.035 0.000 1.056 517 I CA -0.600 60.665 61.300 -0.058 0.000 1.057 517 I CB 1.927 39.890 38.000 -0.062 0.000 1.240 517 I HN 0.389 nan 8.210 nan 0.000 0.423 518 L N 8.077 129.283 121.223 -0.028 0.000 2.422 518 L HA 0.717 5.056 4.340 -0.002 0.000 0.264 518 L C -2.572 174.295 176.870 -0.005 0.000 0.984 518 L CA -1.679 53.151 54.840 -0.017 0.000 0.819 518 L CB 2.753 44.793 42.059 -0.032 0.000 1.330 518 L HN 0.292 nan 8.230 nan 0.000 0.410 519 P HA 0.544 nan 4.420 nan 0.000 0.285 519 P C -1.788 175.517 177.300 0.009 0.000 1.280 519 P CA -0.708 62.396 63.100 0.006 0.000 0.862 519 P CB 2.577 34.282 31.700 0.008 0.000 1.153 520 L N 1.171 122.401 121.223 0.012 0.000 2.580 520 L HA 0.465 4.803 4.340 -0.002 0.000 0.266 520 L C -0.717 176.164 176.870 0.020 0.000 0.955 520 L CA -0.454 54.395 54.840 0.016 0.000 0.886 520 L CB 1.574 43.641 42.059 0.014 0.000 1.263 520 L HN 0.304 nan 8.230 nan 0.000 0.406 521 R N 2.654 123.168 120.500 0.023 0.000 2.598 521 R HA 0.700 5.039 4.340 -0.002 0.000 0.279 521 R C 0.186 176.507 176.300 0.035 0.000 0.984 521 R CA -0.593 55.522 56.100 0.025 0.000 0.999 521 R CB 1.408 31.720 30.300 0.021 0.000 1.114 521 R HN 0.887 nan 8.270 nan 0.000 0.493 522 G N 2.938 111.759 108.800 0.035 0.000 2.272 522 G HA2 0.022 3.981 3.960 -0.002 0.000 0.274 522 G HA3 0.022 3.981 3.960 -0.002 0.000 0.274 522 G C -0.275 174.659 174.900 0.058 0.000 1.136 522 G CA 0.292 45.423 45.100 0.052 0.000 1.098 522 G HN 0.283 nan 8.290 nan 0.000 0.425 534 R N 0.183 120.749 120.500 0.110 0.000 2.552 534 R HA 0.144 4.482 4.340 -0.002 0.000 0.314 534 R C 2.040 178.385 176.300 0.074 0.000 1.041 534 R CA 0.132 56.282 56.100 0.085 0.000 1.076 534 R CB 0.539 30.879 30.300 0.065 0.000 1.290 534 R HN 0.070 nan 8.270 nan 0.000 0.563 535 V N -1.833 118.134 119.914 0.089 0.000 2.720 535 V HA -0.142 3.977 4.120 -0.002 0.000 0.256 535 V C 1.669 177.797 176.094 0.056 0.000 1.082 535 V CA 1.349 63.692 62.300 0.072 0.000 1.101 535 V CB -0.547 31.320 31.823 0.073 0.000 0.693 535 V HN 0.314 nan 8.190 nan 0.000 0.479 536 L N -0.302 120.957 121.223 0.059 0.000 2.551 536 L HA -0.083 4.255 4.340 -0.002 0.000 0.230 536 L C 2.388 179.262 176.870 0.007 0.000 1.163 536 L CA 1.505 56.356 54.840 0.018 0.000 0.826 536 L CB -0.533 41.505 42.059 -0.034 0.000 0.943 536 L HN 0.377 nan 8.230 nan 0.000 0.452 537 K N -1.009 119.404 120.400 0.021 0.000 2.358 537 K HA 0.068 4.387 4.320 -0.002 0.000 0.200 537 K C 0.575 177.188 176.600 0.021 0.000 1.030 537 K CA -0.275 56.023 56.287 0.017 0.000 1.097 537 K CB 0.182 32.694 32.500 0.020 0.000 0.862 537 K HN 0.118 nan 8.250 nan 0.000 0.534 538 N N 2.027 120.743 118.700 0.027 0.000 2.475 538 N HA -0.056 4.683 4.740 -0.002 0.000 0.267 538 N C 0.964 176.488 175.510 0.022 0.000 1.169 538 N CA 0.493 53.559 53.050 0.028 0.000 0.947 538 N CB 1.431 39.938 38.487 0.034 0.000 1.061 538 N HN 0.124 nan 8.380 nan 0.000 0.466 539 T N 1.451 116.017 114.554 0.020 0.000 2.737 539 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 539 T C 1.179 175.890 174.700 0.019 0.000 1.040 539 T CA 1.391 63.502 62.100 0.018 0.000 1.142 539 T CB -0.199 68.679 68.868 0.018 0.000 0.861 539 T HN 0.652 nan 8.240 nan 0.000 0.456 540 E N 0.684 120.897 120.200 0.020 0.000 2.106 540 E HA -0.039 4.309 4.350 -0.002 0.000 0.192 540 E C 2.440 179.051 176.600 0.019 0.000 0.984 540 E CA 1.121 57.532 56.400 0.019 0.000 0.806 540 E CB -0.264 29.448 29.700 0.019 0.000 0.750 540 E HN 0.436 nan 8.360 nan 0.000 0.458 541 V N 1.423 121.350 119.914 0.022 0.000 2.379 541 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 541 V C 2.235 178.341 176.094 0.021 0.000 1.044 541 V CA 1.665 63.979 62.300 0.024 0.000 1.036 541 V CB -0.519 31.321 31.823 0.030 0.000 0.664 541 V HN 0.216 nan 8.190 nan 0.000 0.453 542 Q N -0.081 119.729 119.800 0.016 0.000 2.170 542 Q HA -0.164 4.175 4.340 -0.002 0.000 0.203 542 Q C 2.406 178.416 176.000 0.018 0.000 0.976 542 Q CA 1.698 57.508 55.803 0.012 0.000 0.858 542 Q CB -0.367 28.376 28.738 0.008 0.000 0.907 542 Q HN 0.691 nan 8.270 nan 0.000 0.433 543 A N 0.865 123.697 122.820 0.021 0.000 1.873 543 A HA -0.149 4.170 4.320 -0.002 0.000 0.215 543 A C 2.008 179.609 177.584 0.027 0.000 1.186 543 A CA 1.026 53.078 52.037 0.025 0.000 0.616 543 A CB -0.536 18.478 19.000 0.023 0.000 0.823 543 A HN 0.289 nan 8.150 nan 0.000 0.442 544 I N -0.303 120.278 120.570 0.019 0.000 2.286 544 I HA -0.243 3.925 4.170 -0.002 0.000 0.248 544 I C 2.236 178.373 176.117 0.034 0.000 1.115 544 I CA 1.241 62.548 61.300 0.013 0.000 1.392 544 I CB -0.313 37.691 38.000 0.006 0.000 1.065 544 I HN 0.298 nan 8.210 nan 0.000 0.418 545 I N 0.167 120.760 120.570 0.037 0.000 2.353 545 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 545 I C 2.511 178.657 176.117 0.047 0.000 1.119 545 I CA 1.339 62.668 61.300 0.048 0.000 1.417 545 I CB -0.523 37.495 38.000 0.030 0.000 1.078 545 I HN 0.216 nan 8.210 nan 0.000 0.421 546 T N 0.927 115.504 114.554 0.038 0.000 2.701 546 T HA -0.131 4.218 4.350 -0.002 0.000 0.263 546 T C 2.107 176.846 174.700 0.065 0.000 1.040 546 T CA 1.428 63.550 62.100 0.038 0.000 1.147 546 T CB -0.375 68.512 68.868 0.032 0.000 0.865 546 T HN 0.450 nan 8.240 nan 0.000 0.426 547 A N 1.127 124.000 122.820 0.088 0.000 2.032 547 A HA -0.041 4.277 4.320 -0.002 0.000 0.221 547 A C 2.213 179.951 177.584 0.257 0.000 1.165 547 A CA 1.248 53.384 52.037 0.165 0.000 0.645 547 A CB -0.911 18.166 19.000 0.127 0.000 0.807 547 A HN 0.511 nan 8.150 nan 0.000 0.453 548 L N -1.499 119.828 121.223 0.173 0.000 2.313 548 L HA 0.068 4.406 4.340 -0.002 0.000 0.214 548 L C 2.022 178.946 176.870 0.089 0.000 1.119 548 L CA 0.609 55.565 54.840 0.194 0.000 0.809 548 L CB -0.444 41.699 42.059 0.140 0.000 0.933 548 L HN 0.574 nan 8.230 nan 0.000 0.449 549 G N 0.059 108.887 108.800 0.046 0.000 2.186 549 G HA2 -0.405 3.553 3.960 -0.002 0.000 0.266 549 G HA3 -0.405 3.553 3.960 -0.002 0.000 0.266 549 G C 1.008 175.853 174.900 -0.092 0.000 0.982 549 G CA 0.958 46.045 45.100 -0.021 0.000 0.670 549 G HN 0.439 nan 8.290 nan 0.000 0.533 550 T N -1.841 112.633 114.554 -0.133 0.000 3.100 550 T HA 0.480 4.829 4.350 -0.002 0.000 0.253 550 T C 1.901 176.409 174.700 -0.319 0.000 1.118 550 T CA 1.224 63.113 62.100 -0.351 0.000 1.058 550 T CB 0.391 68.850 68.868 -0.681 0.000 0.953 550 T HN 2.344 nan 8.240 nan 0.000 0.515 551 G N 0.795 109.528 108.800 -0.113 0.000 2.760 551 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.246 551 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.246 551 G C -0.823 174.129 174.900 0.086 0.000 1.359 551 G CA -0.290 44.787 45.100 -0.039 0.000 0.861 551 G HN 0.822 nan 8.290 nan 0.000 0.541 552 I N -0.936 119.700 120.570 0.111 0.000 3.074 552 I HA 0.666 4.835 4.170 -0.002 0.000 0.310 552 I C 1.221 177.478 176.117 0.233 0.000 1.153 552 I CA 0.115 61.523 61.300 0.179 0.000 0.993 552 I CB 1.953 39.938 38.000 -0.024 0.000 1.237 552 I HN 1.299 nan 8.210 nan 0.000 0.443 553 H N 2.254 121.400 119.070 0.127 0.000 1.452 553 H HA -0.309 4.246 4.556 -0.003 0.000 0.090 553 H C 0.278 175.681 175.328 0.124 0.000 0.740 553 H CA 1.952 58.080 56.048 0.132 0.000 1.901 553 H CB -0.616 29.183 29.762 0.061 0.000 2.257 553 H HN 0.739 nan 8.280 nan 0.000 0.961 554 D N 0.588 121.081 120.400 0.156 0.000 2.224 554 D HA -0.059 4.580 4.640 -0.002 0.000 0.205 554 D C 1.499 177.846 176.300 0.077 0.000 0.965 554 D CA 1.477 55.504 54.000 0.045 0.000 0.852 554 D CB -0.236 40.481 40.800 -0.139 0.000 0.947 554 D HN 0.413 nan 8.370 nan 0.000 0.494 555 E N -0.071 120.175 120.200 0.077 0.000 2.476 555 E HA 0.051 4.399 4.350 -0.002 0.000 0.191 555 E C 0.117 176.762 176.600 0.075 0.000 1.064 555 E CA -0.373 56.058 56.400 0.050 0.000 0.866 555 E CB -0.319 29.387 29.700 0.009 0.000 0.952 555 E HN 0.161 nan 8.360 nan 0.000 0.492 556 F N 2.014 121.985 119.950 0.035 0.000 2.578 556 F HA 0.055 4.581 4.527 -0.001 0.000 0.381 556 F C 0.080 175.896 175.800 0.027 0.000 1.069 556 F CA 0.085 58.108 58.000 0.038 0.000 1.231 556 F CB 0.497 39.531 39.000 0.057 0.000 1.086 556 F HN -0.186 nan 8.300 nan 0.000 0.564 557 D N 6.583 126.572 120.400 -0.685 0.000 2.421 557 D HA 0.108 4.746 4.640 -0.002 0.000 0.254 557 D C 0.608 176.571 176.300 -0.561 0.000 1.238 557 D CA -0.430 53.327 54.000 -0.406 0.000 0.919 557 D CB 0.807 41.473 40.800 -0.224 0.000 1.152 557 D HN 0.539 nan 8.370 nan 0.000 0.552 558 I N 3.213 123.600 120.570 -0.305 0.000 2.657 558 I HA -0.016 4.152 4.170 -0.002 0.000 0.261 558 I C 1.999 178.058 176.117 -0.096 0.000 1.212 558 I CA 1.504 62.739 61.300 -0.108 0.000 1.453 558 I CB -0.033 38.083 38.000 0.192 0.000 1.092 558 I HN 0.567 nan 8.210 nan 0.000 0.452 559 G N -0.072 108.667 108.800 -0.101 0.000 2.422 559 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.218 559 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.218 559 G C 1.517 176.357 174.900 -0.101 0.000 1.146 559 G CA 0.385 45.441 45.100 -0.073 0.000 0.769 559 G HN 0.410 nan 8.290 nan 0.000 0.547 560 K N -0.005 120.304 120.400 -0.152 0.000 2.469 560 K HA 0.225 4.544 4.320 -0.002 0.000 0.201 560 K C -0.084 176.427 176.600 -0.149 0.000 1.028 560 K CA -0.593 55.608 56.287 -0.142 0.000 1.170 560 K CB 0.258 32.672 32.500 -0.142 0.000 0.874 560 K HN 0.208 nan 8.250 nan 0.000 0.507 561 L N 1.589 122.722 121.223 -0.149 0.000 2.455 561 L HA 0.012 4.350 4.340 -0.002 0.000 0.272 561 L C 1.093 177.886 176.870 -0.129 0.000 1.174 561 L CA 0.607 55.372 54.840 -0.124 0.000 0.869 561 L CB 0.526 42.505 42.059 -0.133 0.000 1.130 561 L HN 0.043 nan 8.230 nan 0.000 0.474 562 R N 3.260 123.675 120.500 -0.140 0.000 2.334 562 R HA 0.137 4.475 4.340 -0.002 0.000 0.212 562 R C -0.885 175.061 176.300 -0.589 0.000 0.897 562 R CA 0.075 55.972 56.100 -0.339 0.000 1.056 562 R CB 0.261 30.322 30.300 -0.399 0.000 1.046 562 R HN 0.636 nan 8.270 nan 0.000 0.513 563 Y N -0.700 119.586 120.300 -0.024 0.000 2.338 563 Y HA 0.186 4.734 4.550 -0.003 0.000 0.333 563 Y C 0.945 176.839 175.900 -0.011 0.000 0.968 563 Y CA -0.822 57.276 58.100 -0.002 0.000 1.123 563 Y CB 1.337 39.789 38.460 -0.015 0.000 1.165 563 Y HN -0.002 nan 8.280 nan 0.000 0.452 564 H N 2.430 121.531 119.070 0.052 0.000 2.319 564 H HA -0.006 4.549 4.556 -0.003 0.000 0.299 564 H C -0.136 175.275 175.328 0.139 0.000 1.092 564 H CA 1.268 57.348 56.048 0.055 0.000 1.302 564 H CB 0.526 30.328 29.762 0.065 0.000 1.373 564 H HN 0.473 nan 8.280 nan 0.000 0.497 565 K N 0.797 121.214 120.400 0.028 0.000 2.316 565 K HA 0.413 4.731 4.320 -0.002 0.000 0.251 565 K C -1.148 175.421 176.600 -0.051 0.000 0.934 565 K CA -0.609 55.622 56.287 -0.093 0.000 0.802 565 K CB 2.445 34.725 32.500 -0.367 0.000 1.171 565 K HN 0.129 nan 8.250 nan 0.000 0.426 566 I N 3.267 123.845 120.570 0.014 0.000 2.437 566 I HA 0.200 4.369 4.170 -0.002 0.000 0.279 566 I C -0.724 175.341 176.117 -0.087 0.000 1.028 566 I CA -0.975 60.293 61.300 -0.054 0.000 1.142 566 I CB 1.602 39.620 38.000 0.031 0.000 1.266 566 I HN 0.134 nan 8.210 nan 0.000 0.461 567 V N 7.007 126.721 119.914 -0.334 0.000 2.383 567 V HA 0.361 4.480 4.120 -0.002 0.000 0.275 567 V C 0.283 176.201 176.094 -0.294 0.000 1.036 567 V CA -0.453 61.597 62.300 -0.416 0.000 0.889 567 V CB 1.569 32.763 31.823 -1.048 0.000 0.985 567 V HN 0.481 nan 8.190 nan 0.000 0.459 568 L N 5.913 127.060 121.223 -0.126 0.000 2.275 568 L HA 0.611 4.949 4.340 -0.002 0.000 0.288 568 L C -0.233 176.620 176.870 -0.029 0.000 1.046 568 L CA -0.186 54.618 54.840 -0.060 0.000 0.805 568 L CB 1.397 43.437 42.059 -0.032 0.000 1.193 568 L HN 0.645 nan 8.230 nan 0.000 0.426 569 M N 4.070 123.678 119.600 0.013 0.000 2.134 569 M HA 0.713 5.191 4.480 -0.002 0.000 0.310 569 M C -0.992 175.320 176.300 0.020 0.000 0.966 569 M CA -0.083 55.238 55.300 0.036 0.000 0.922 569 M CB 1.568 34.226 32.600 0.097 0.000 1.537 569 M HN 0.758 nan 8.290 nan 0.000 0.424 570 A N 2.820 125.647 122.820 0.011 0.000 2.529 570 A HA 0.733 5.051 4.320 -0.002 0.000 0.296 570 A C -1.854 175.731 177.584 0.002 0.000 1.205 570 A CA -0.843 51.197 52.037 0.005 0.000 0.671 570 A CB 1.205 20.209 19.000 0.008 0.000 1.301 570 A HN 0.640 nan 8.150 nan 0.000 0.450 571 D N 0.991 121.390 120.400 -0.002 0.000 2.232 571 D HA 0.505 5.143 4.640 -0.002 0.000 0.242 571 D C 0.460 176.760 176.300 -0.000 0.000 1.093 571 D CA 0.411 54.408 54.000 -0.004 0.000 0.845 571 D CB 1.664 42.458 40.800 -0.009 0.000 1.124 571 D HN 0.636 nan 8.370 nan 0.000 0.467 572 A N 2.369 125.190 122.820 0.002 0.000 2.370 572 A HA 0.012 4.330 4.320 -0.002 0.000 0.238 572 A C 0.944 178.528 177.584 0.001 0.000 1.289 572 A CA -0.066 51.974 52.037 0.004 0.000 0.885 572 A CB -0.003 19.000 19.000 0.006 0.000 0.961 572 A HN 0.537 nan 8.150 nan 0.000 0.499 573 D N -1.433 118.964 120.400 -0.004 0.000 2.498 573 D HA 0.139 4.778 4.640 -0.002 0.000 0.223 573 D C 0.293 176.586 176.300 -0.011 0.000 1.125 573 D CA 0.299 54.295 54.000 -0.007 0.000 0.835 573 D CB 0.113 40.906 40.800 -0.011 0.000 1.086 573 D HN 0.143 nan 8.370 nan 0.000 0.510 574 V N 1.009 120.913 119.914 -0.017 0.000 3.234 574 V HA 0.194 4.313 4.120 -0.002 0.000 0.317 574 V C 0.780 176.840 176.094 -0.057 0.000 1.147 574 V CA -0.502 61.778 62.300 -0.033 0.000 1.037 574 V CB 1.480 33.283 31.823 -0.034 0.000 1.148 574 V HN -0.130 nan 8.190 nan 0.000 0.455 575 D N 1.378 121.712 120.400 -0.110 0.000 3.643 575 D HA -0.261 4.377 4.640 -0.002 0.000 0.495 575 D C 1.079 177.277 176.300 -0.170 0.000 0.524 575 D CA 3.060 56.912 54.000 -0.246 0.000 1.287 575 D CB -0.939 39.648 40.800 -0.355 0.000 0.324 575 D HN 1.295 nan 8.370 nan 0.000 0.229 576 G N -2.024 106.744 108.800 -0.055 0.000 4.706 576 G HA2 0.197 4.155 3.960 -0.002 0.000 0.223 576 G HA3 0.197 4.155 3.960 -0.002 0.000 0.223 576 G C -0.508 174.544 174.900 0.253 0.000 0.812 576 G CA 0.582 45.791 45.100 0.182 0.000 1.222 576 G HN 0.363 nan 8.290 nan 0.000 0.732 577 Q N -0.420 119.453 119.800 0.122 0.000 2.461 577 Q HA -0.282 4.057 4.340 -0.002 0.000 0.273 577 Q C 1.110 177.228 176.000 0.197 0.000 1.163 577 Q CA 0.875 56.742 55.803 0.106 0.000 0.929 577 Q CB -1.307 27.470 28.738 0.066 0.000 1.334 577 Q HN 0.652 nan 8.270 nan 0.000 0.499 578 H N -0.205 118.885 119.070 0.032 0.000 2.501 578 H HA -0.185 4.370 4.556 -0.003 0.000 0.296 578 H C 1.929 177.299 175.328 0.070 0.000 1.115 578 H CA 1.816 57.900 56.048 0.059 0.000 1.242 578 H CB -0.166 29.627 29.762 0.052 0.000 1.363 578 H HN 0.727 nan 8.280 nan 0.000 0.537 579 I N -3.928 116.741 120.570 0.165 0.000 3.526 579 I HA 0.108 4.276 4.170 -0.002 0.000 0.294 579 I C 2.101 178.247 176.117 0.049 0.000 1.229 579 I CA 0.626 61.981 61.300 0.092 0.000 1.408 579 I CB -0.028 38.012 38.000 0.066 0.000 1.127 579 I HN -0.018 nan 8.210 nan 0.000 0.439 580 S N 0.783 116.513 115.700 0.051 0.000 2.489 580 S HA -0.021 4.447 4.470 -0.002 0.000 0.228 580 S C 1.821 176.423 174.600 0.004 0.000 0.995 580 S CA 1.473 59.685 58.200 0.019 0.000 0.934 580 S CB -0.303 62.908 63.200 0.018 0.000 0.771 580 S HN 0.487 nan 8.310 nan 0.000 0.522 581 T N 2.012 116.583 114.554 0.028 0.000 3.037 581 T HA 0.225 4.573 4.350 -0.002 0.000 0.252 581 T C 1.514 176.198 174.700 -0.027 0.000 1.073 581 T CA 0.121 62.227 62.100 0.010 0.000 1.091 581 T CB 0.051 68.947 68.868 0.047 0.000 0.935 581 T HN 0.274 nan 8.240 nan 0.000 0.488 582 L N 1.028 122.242 121.223 -0.016 0.000 2.095 582 L HA 0.179 4.517 4.340 -0.002 0.000 0.204 582 L C 2.106 178.867 176.870 -0.183 0.000 1.080 582 L CA 1.550 56.301 54.840 -0.149 0.000 0.759 582 L CB -0.907 41.152 42.059 0.001 0.000 0.914 582 L HN 0.236 nan 8.230 nan 0.000 0.439 583 L N 0.231 121.408 121.223 -0.077 0.000 2.027 583 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 583 L C 2.502 179.335 176.870 -0.062 0.000 1.074 583 L CA 1.556 56.364 54.840 -0.053 0.000 0.745 583 L CB -0.567 41.480 42.059 -0.019 0.000 0.898 583 L HN 0.198 nan 8.230 nan 0.000 0.433 584 L N -0.613 120.571 121.223 -0.065 0.000 1.990 584 L HA -0.287 4.052 4.340 -0.002 0.000 0.213 584 L C 2.643 179.467 176.870 -0.077 0.000 1.072 584 L CA 2.284 57.086 54.840 -0.063 0.000 0.755 584 L CB -1.085 40.925 42.059 -0.081 0.000 0.889 584 L HN 0.576 nan 8.230 nan 0.000 0.432 585 T N -2.109 112.352 114.554 -0.155 0.000 2.684 585 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 585 T C 1.844 176.442 174.700 -0.169 0.000 1.036 585 T CA 1.130 63.122 62.100 -0.181 0.000 1.148 585 T CB -0.607 68.040 68.868 -0.368 0.000 0.863 585 T HN 0.056 nan 8.240 nan 0.000 0.436 586 L N 1.159 122.267 121.223 -0.192 0.000 1.997 586 L HA -0.028 4.310 4.340 -0.002 0.000 0.216 586 L C 2.732 179.609 176.870 0.011 0.000 1.074 586 L CA 1.646 56.439 54.840 -0.080 0.000 0.763 586 L CB -0.940 41.132 42.059 0.023 0.000 0.890 586 L HN 0.341 nan 8.230 nan 0.000 0.434 587 L N -2.390 118.851 121.223 0.029 0.000 2.012 587 L HA -0.282 4.056 4.340 -0.002 0.000 0.210 587 L C 2.477 179.357 176.870 0.017 0.000 1.073 587 L CA 1.446 56.315 54.840 0.049 0.000 0.748 587 L CB -0.819 41.269 42.059 0.047 0.000 0.891 587 L HN 0.208 nan 8.230 nan 0.000 0.431 588 F N 1.669 121.532 119.950 -0.144 0.000 2.154 588 F HA -0.230 4.296 4.527 -0.003 0.000 0.301 588 F C 2.210 177.883 175.800 -0.212 0.000 1.087 588 F CA 1.497 59.397 58.000 -0.168 0.000 1.274 588 F CB -0.052 38.851 39.000 -0.161 0.000 1.009 588 F HN 0.069 nan 8.300 nan 0.000 0.485 589 R N -1.723 118.606 120.500 -0.284 0.000 2.865 589 R HA 0.289 4.627 4.340 -0.002 0.000 0.370 589 R C -0.460 175.485 176.300 -0.591 0.000 1.168 589 R CA 0.025 55.817 56.100 -0.512 0.000 1.058 589 R CB -0.871 29.129 30.300 -0.501 0.000 1.419 589 R HN 0.384 nan 8.270 nan 0.000 0.580 590 F N -0.410 119.408 119.950 -0.219 0.000 2.817 590 F HA 0.247 4.773 4.527 -0.002 0.000 0.419 590 F C 0.393 176.111 175.800 -0.138 0.000 0.901 590 F CA -0.493 57.413 58.000 -0.157 0.000 0.920 590 F CB 0.927 39.878 39.000 -0.081 0.000 1.287 590 F HN -0.015 nan 8.300 nan 0.000 0.562 591 M N 0.186 119.743 119.600 -0.072 0.000 4.752 591 M HA 0.205 4.684 4.480 -0.002 0.000 0.582 591 M C 0.912 176.917 176.300 -0.491 0.000 2.135 591 M CA -0.003 55.069 55.300 -0.380 0.000 0.515 591 M CB 0.669 33.300 32.600 0.052 0.000 1.472 591 M HN -0.064 nan 8.290 nan 0.000 0.624 592 R N 2.093 122.335 120.500 -0.429 0.000 2.119 592 R HA -0.142 4.197 4.340 -0.002 0.000 0.246 592 R C -1.089 175.043 176.300 -0.281 0.000 1.146 592 R CA 2.171 58.068 56.100 -0.338 0.000 0.962 592 R CB -0.813 29.222 30.300 -0.442 0.000 0.863 592 R HN 0.189 nan 8.270 nan 0.000 0.442 593 P HA -0.138 nan 4.420 nan 0.000 0.221 593 P C 0.916 178.223 177.300 0.011 0.000 1.145 593 P CA 1.088 64.076 63.100 -0.186 0.000 0.795 593 P CB -0.028 31.570 31.700 -0.169 0.000 0.775 594 L N -1.735 119.492 121.223 0.007 0.000 2.141 594 L HA -0.124 4.214 4.340 -0.002 0.000 0.209 594 L C 2.210 179.181 176.870 0.167 0.000 1.094 594 L CA 1.273 56.270 54.840 0.261 0.000 0.763 594 L CB -0.525 41.675 42.059 0.235 0.000 0.908 594 L HN -0.007 nan 8.230 nan 0.000 0.437 595 I N -0.547 120.050 120.570 0.044 0.000 2.277 595 I HA -0.215 3.954 4.170 -0.002 0.000 0.243 595 I C 2.390 178.487 176.117 -0.032 0.000 1.094 595 I CA 1.008 62.313 61.300 0.009 0.000 1.393 595 I CB -0.194 37.830 38.000 0.040 0.000 1.078 595 I HN 0.186 nan 8.210 nan 0.000 0.417 596 E N 0.980 121.163 120.200 -0.029 0.000 2.085 596 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 596 E C 1.272 177.831 176.600 -0.069 0.000 0.994 596 E CA 1.095 57.470 56.400 -0.043 0.000 0.801 596 E CB -0.161 29.515 29.700 -0.040 0.000 0.743 596 E HN 0.452 nan 8.360 nan 0.000 0.453 597 N N 0.096 118.749 118.700 -0.079 0.000 2.434 597 N HA -0.009 4.730 4.740 -0.002 0.000 0.196 597 N C 0.364 175.669 175.510 -0.341 0.000 1.183 597 N CA 0.817 53.764 53.050 -0.172 0.000 0.849 597 N CB 0.830 39.241 38.487 -0.127 0.000 0.992 597 N HN 0.207 nan 8.380 nan 0.000 0.460 598 G N 1.230 109.887 108.800 -0.237 0.000 2.314 598 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.292 598 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.292 598 G C 0.501 175.284 174.900 -0.194 0.000 1.059 598 G CA 0.127 45.083 45.100 -0.241 0.000 0.982 598 G HN 0.505 nan 8.290 nan 0.000 0.505 599 H N -1.499 117.598 119.070 0.044 0.000 2.557 599 H HA 0.182 4.737 4.556 -0.002 0.000 0.281 599 H C 1.742 177.196 175.328 0.211 0.000 0.990 599 H CA 0.728 56.865 56.048 0.148 0.000 1.278 599 H CB 0.426 30.268 29.762 0.133 0.000 1.451 599 H HN 0.347 nan 8.280 nan 0.000 0.516 600 V N 1.827 121.829 119.914 0.145 0.000 2.881 600 V HA 0.149 4.268 4.120 -0.002 0.000 0.303 600 V C -0.174 175.856 176.094 -0.106 0.000 1.070 600 V CA 0.458 62.804 62.300 0.077 0.000 1.074 600 V CB 0.662 32.480 31.823 -0.008 0.000 1.012 600 V HN 0.024 nan 8.190 nan 0.000 0.482 601 F N 1.884 121.770 119.950 -0.106 0.000 2.711 601 F HA 0.638 5.163 4.527 -0.002 0.000 0.313 601 F C -0.594 175.126 175.800 -0.134 0.000 1.141 601 F CA -0.801 57.121 58.000 -0.128 0.000 0.941 601 F CB 1.773 40.669 39.000 -0.173 0.000 1.349 601 F HN 0.155 nan 8.300 nan 0.000 0.464 602 L N 1.878 123.151 121.223 0.084 0.000 2.362 602 L HA 0.798 5.136 4.340 -0.002 0.000 0.275 602 L C -0.755 176.123 176.870 0.012 0.000 0.998 602 L CA -1.010 53.838 54.840 0.013 0.000 0.820 602 L CB 1.891 43.942 42.059 -0.013 0.000 1.270 602 L HN 0.705 nan 8.230 nan 0.000 0.415 603 A N 2.880 125.692 122.820 -0.013 0.000 2.276 603 A HA 0.519 4.838 4.320 -0.002 0.000 0.316 603 A C -0.593 176.990 177.584 -0.002 0.000 1.229 603 A CA -0.472 51.556 52.037 -0.015 0.000 0.851 603 A CB 1.230 20.249 19.000 0.030 0.000 1.165 603 A HN 0.625 nan 8.150 nan 0.000 0.513 604 Q N 2.427 122.214 119.800 -0.021 0.000 2.331 604 Q HA 0.356 4.695 4.340 -0.002 0.000 0.257 604 Q C -2.516 173.560 176.000 0.126 0.000 0.957 604 Q CA -1.804 54.019 55.803 0.033 0.000 0.923 604 Q CB 1.223 29.975 28.738 0.023 0.000 1.212 604 Q HN 0.445 nan 8.270 nan 0.000 0.443 605 P HA 0.214 nan 4.420 nan 0.000 0.272 605 P C -2.554 174.871 177.300 0.207 0.000 1.240 605 P CA -1.246 61.924 63.100 0.117 0.000 0.791 605 P CB 0.033 31.722 31.700 -0.019 0.000 0.978 606 P HA 0.128 nan 4.420 nan 0.000 0.275 606 P C -0.032 177.214 177.300 -0.089 0.000 1.228 606 P CA 0.114 62.991 63.100 -0.372 0.000 0.786 606 P CB 0.380 31.883 31.700 -0.328 0.000 0.927 607 L N 1.283 122.428 121.223 -0.130 0.000 2.556 607 L HA 0.255 4.594 4.340 -0.002 0.000 0.226 607 L C 0.050 176.761 176.870 -0.265 0.000 1.089 607 L CA 0.772 55.480 54.840 -0.220 0.000 0.864 607 L CB -0.400 41.343 42.059 -0.526 0.000 1.067 607 L HN 0.398 nan 8.230 nan 0.000 0.477 608 Y N -1.498 118.880 120.300 0.130 0.000 2.562 608 Y HA 0.448 4.996 4.550 -0.002 0.000 0.345 608 Y C -0.185 175.666 175.900 -0.082 0.000 1.045 608 Y CA -1.223 56.852 58.100 -0.040 0.000 1.028 608 Y CB 1.848 40.256 38.460 -0.087 0.000 1.297 608 Y HN -0.316 nan 8.280 nan 0.000 0.463 609 K N 2.638 122.951 120.400 -0.144 0.000 2.535 609 K HA 0.461 4.779 4.320 -0.002 0.000 0.253 609 K C -2.025 174.330 176.600 -0.409 0.000 0.953 609 K CA -0.751 55.296 56.287 -0.401 0.000 0.863 609 K CB 0.848 33.088 32.500 -0.434 0.000 1.111 609 K HN 0.517 nan 8.250 nan 0.000 0.431 610 L N 4.892 125.846 121.223 -0.448 0.000 2.312 610 L HA 0.254 4.592 4.340 -0.002 0.000 0.287 610 L C 0.054 176.536 176.870 -0.646 0.000 1.091 610 L CA 0.196 54.687 54.840 -0.583 0.000 0.846 610 L CB 0.750 42.455 42.059 -0.589 0.000 1.219 610 L HN 0.465 nan 8.230 nan 0.000 0.439 611 K N 3.684 123.765 120.400 -0.532 0.000 2.480 611 K HA 0.070 4.388 4.320 -0.002 0.000 0.241 611 K C -0.665 175.746 176.600 -0.315 0.000 1.261 611 K CA -0.246 55.834 56.287 -0.345 0.000 1.193 611 K CB -0.212 32.146 32.500 -0.238 0.000 1.598 611 K HN 0.374 nan 8.250 nan 0.000 0.278 612 W N 1.284 122.532 121.300 -0.086 0.000 2.314 612 W HA -0.092 4.566 4.660 -0.003 0.000 0.339 612 W C 1.722 178.216 176.519 -0.043 0.000 1.293 612 W CA -0.228 57.082 57.345 -0.058 0.000 1.288 612 W CB 0.234 29.667 29.460 -0.045 0.000 1.186 612 W HN 0.469 nan 8.180 nan 0.000 0.566 613 Q N 1.557 121.478 119.800 0.201 0.000 2.152 613 Q HA -0.171 4.168 4.340 -0.002 0.000 0.206 613 Q C 1.192 177.253 176.000 0.100 0.000 0.985 613 Q CA 1.854 57.721 55.803 0.106 0.000 0.863 613 Q CB -0.028 28.764 28.738 0.091 0.000 0.904 613 Q HN 0.437 nan 8.270 nan 0.000 0.422 614 R N -1.161 119.416 120.500 0.128 0.000 2.569 614 R HA 0.337 4.676 4.340 -0.002 0.000 0.429 614 R C -1.241 175.105 176.300 0.077 0.000 0.994 614 R CA -0.032 56.117 56.100 0.083 0.000 1.089 614 R CB 1.146 31.478 30.300 0.052 0.000 1.420 614 R HN -0.062 nan 8.270 nan 0.000 0.615 615 S N -0.228 115.545 115.700 0.122 0.000 2.569 615 S HA 0.289 4.757 4.470 -0.002 0.000 0.280 615 S C -1.094 173.591 174.600 0.140 0.000 1.111 615 S CA -1.025 57.224 58.200 0.082 0.000 0.887 615 S CB 2.117 65.306 63.200 -0.018 0.000 1.095 615 S HN 0.096 nan 8.310 nan 0.000 0.476 616 D N 3.901 124.367 120.400 0.109 0.000 2.525 616 D HA 0.103 4.741 4.640 -0.002 0.000 0.235 616 D C -1.891 174.530 176.300 0.200 0.000 1.137 616 D CA -0.277 53.807 54.000 0.140 0.000 0.868 616 D CB 0.220 41.100 40.800 0.134 0.000 1.180 616 D HN 0.225 nan 8.370 nan 0.000 0.465 617 P HA 0.017 nan 4.420 nan 0.000 0.270 617 P C -0.488 176.844 177.300 0.055 0.000 1.227 617 P CA 0.164 63.298 63.100 0.057 0.000 0.788 617 P CB 1.070 32.681 31.700 -0.148 0.000 0.926 618 E N -0.203 119.963 120.200 -0.056 0.000 2.312 618 E HA 0.542 4.890 4.350 -0.002 0.000 0.267 618 E C -1.052 175.386 176.600 -0.271 0.000 0.894 618 E CA -0.528 55.905 56.400 0.056 0.000 0.773 618 E CB 1.295 31.190 29.700 0.325 0.000 1.241 618 E HN 0.301 nan 8.360 nan 0.000 0.432 619 F N 0.788 120.804 119.950 0.110 0.000 2.508 619 F HA 0.641 5.167 4.527 -0.002 0.000 0.325 619 F C 0.081 175.849 175.800 -0.053 0.000 1.090 619 F CA -0.833 57.168 58.000 0.003 0.000 0.945 619 F CB 1.859 40.806 39.000 -0.088 0.000 1.156 619 F HN 0.407 nan 8.300 nan 0.000 0.463 620 A N 1.948 124.812 122.820 0.072 0.000 2.365 620 A HA 0.650 4.969 4.320 -0.002 0.000 0.318 620 A C -1.221 176.298 177.584 -0.109 0.000 1.091 620 A CA -0.461 51.637 52.037 0.102 0.000 0.763 620 A CB 0.517 19.672 19.000 0.258 0.000 1.248 620 A HN 0.818 nan 8.150 nan 0.000 0.442 621 Y N 1.161 121.559 120.300 0.163 0.000 2.467 621 Y HA 0.258 4.806 4.550 -0.003 0.000 0.250 621 Y C 1.026 176.953 175.900 0.044 0.000 1.155 621 Y CA 0.717 58.864 58.100 0.080 0.000 1.249 621 Y CB 0.585 39.082 38.460 0.061 0.000 1.146 621 Y HN 0.694 nan 8.280 nan 0.000 0.524 622 S N -2.177 113.640 115.700 0.196 0.000 2.550 622 S HA 0.258 4.727 4.470 -0.002 0.000 0.270 622 S C -0.270 174.471 174.600 0.236 0.000 1.145 622 S CA -0.916 57.378 58.200 0.156 0.000 0.852 622 S CB 1.792 65.080 63.200 0.146 0.000 1.119 622 S HN -0.040 nan 8.310 nan 0.000 0.465 623 D N 1.415 121.957 120.400 0.237 0.000 2.116 623 D HA -0.163 4.476 4.640 -0.002 0.000 0.193 623 D C 1.889 178.296 176.300 0.179 0.000 0.998 623 D CA 1.629 55.810 54.000 0.301 0.000 0.836 623 D CB -0.279 40.640 40.800 0.198 0.000 0.951 623 D HN 0.685 nan 8.370 nan 0.000 0.449 624 R N 0.970 121.548 120.500 0.131 0.000 2.083 624 R HA -0.183 4.156 4.340 -0.002 0.000 0.237 624 R C 2.095 178.460 176.300 0.108 0.000 1.137 624 R CA 1.764 57.923 56.100 0.098 0.000 0.951 624 R CB -0.212 30.137 30.300 0.082 0.000 0.851 624 R HN 0.183 nan 8.270 nan 0.000 0.434 625 E N 0.148 120.433 120.200 0.142 0.000 2.209 625 E HA -0.244 4.104 4.350 -0.002 0.000 0.196 625 E C 2.106 178.792 176.600 0.143 0.000 0.993 625 E CA 0.951 57.442 56.400 0.152 0.000 0.819 625 E CB -0.004 29.814 29.700 0.198 0.000 0.745 625 E HN 0.303 nan 8.360 nan 0.000 0.477 626 R N 0.588 121.174 120.500 0.144 0.000 2.082 626 R HA -0.161 4.177 4.340 -0.002 0.000 0.228 626 R C 1.747 178.050 176.300 0.005 0.000 1.140 626 R CA 2.083 58.209 56.100 0.043 0.000 0.920 626 R CB -0.297 29.929 30.300 -0.123 0.000 0.828 626 R HN 0.179 nan 8.270 nan 0.000 0.430 627 D N -0.589 119.807 120.400 -0.007 0.000 2.191 627 D HA -0.178 4.461 4.640 -0.002 0.000 0.195 627 D C 1.692 178.016 176.300 0.039 0.000 1.003 627 D CA 1.693 55.692 54.000 -0.001 0.000 0.867 627 D CB -0.548 40.255 40.800 0.006 0.000 0.926 627 D HN 0.604 nan 8.370 nan 0.000 0.450 628 G N 0.231 109.067 108.800 0.060 0.000 2.403 628 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.216 628 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.216 628 G C 1.593 176.550 174.900 0.094 0.000 1.154 628 G CA 0.028 45.170 45.100 0.070 0.000 0.784 628 G HN 0.137 nan 8.290 nan 0.000 0.538 629 L N -0.048 121.250 121.223 0.124 0.000 2.072 629 L HA 0.170 4.509 4.340 -0.002 0.000 0.205 629 L C 2.684 179.734 176.870 0.300 0.000 1.079 629 L CA 0.895 55.847 54.840 0.187 0.000 0.752 629 L CB -0.859 41.327 42.059 0.213 0.000 0.906 629 L HN 0.110 nan 8.230 nan 0.000 0.436 630 L N -0.092 121.277 121.223 0.243 0.000 1.970 630 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 630 L C 2.654 179.686 176.870 0.270 0.000 1.071 630 L CA 2.066 57.071 54.840 0.276 0.000 0.751 630 L CB -0.842 41.238 42.059 0.035 0.000 0.889 630 L HN 0.492 nan 8.230 nan 0.000 0.432 631 E N -0.784 119.497 120.200 0.136 0.000 2.097 631 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 631 E C 1.999 178.642 176.600 0.073 0.000 1.000 631 E CA 1.440 57.893 56.400 0.088 0.000 0.804 631 E CB -0.130 29.603 29.700 0.055 0.000 0.740 631 E HN 0.504 nan 8.360 nan 0.000 0.454 632 A N 0.961 123.822 122.820 0.068 0.000 1.873 632 A HA -0.037 4.281 4.320 -0.002 0.000 0.215 632 A C 2.506 180.046 177.584 -0.073 0.000 1.186 632 A CA 1.698 53.738 52.037 0.006 0.000 0.616 632 A CB -1.304 17.701 19.000 0.008 0.000 0.823 632 A HN 0.468 nan 8.150 nan 0.000 0.442 633 G N -0.110 108.616 108.800 -0.123 0.000 2.421 633 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.216 633 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.216 633 G C 1.589 176.321 174.900 -0.281 0.000 1.171 633 G CA 1.091 45.849 45.100 -0.570 0.000 0.775 633 G HN 0.408 nan 8.290 nan 0.000 0.543 634 L N -0.196 121.066 121.223 0.066 0.000 1.955 634 L HA -0.070 4.269 4.340 -0.002 0.000 0.213 634 L C 2.816 179.697 176.870 0.019 0.000 1.072 634 L CA 1.512 56.417 54.840 0.108 0.000 0.755 634 L CB -0.340 41.805 42.059 0.144 0.000 0.888 634 L HN 0.071 nan 8.230 nan 0.000 0.432 635 K N 0.047 120.454 120.400 0.012 0.000 2.520 635 K HA -0.094 4.224 4.320 -0.002 0.000 0.197 635 K C 1.425 178.007 176.600 -0.030 0.000 1.043 635 K CA 0.978 57.263 56.287 -0.004 0.000 0.944 635 K CB -0.244 32.257 32.500 0.002 0.000 0.770 635 K HN 0.335 nan 8.250 nan 0.000 0.480 636 A N -0.880 121.901 122.820 -0.066 0.000 2.387 636 A HA 0.428 4.746 4.320 -0.002 0.000 0.234 636 A C 1.107 178.636 177.584 -0.093 0.000 1.253 636 A CA 0.337 52.319 52.037 -0.091 0.000 0.894 636 A CB -0.062 18.853 19.000 -0.143 0.000 0.963 636 A HN 0.252 nan 8.150 nan 0.000 0.508 637 G N -0.435 108.325 108.800 -0.067 0.000 2.132 637 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.228 637 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.228 637 G C 0.042 174.911 174.900 -0.052 0.000 1.000 637 G CA 0.438 45.511 45.100 -0.046 0.000 0.693 637 G HN 0.570 nan 8.290 nan 0.000 0.515 638 K N 0.272 120.621 120.400 -0.085 0.000 2.138 638 K HA 0.580 4.898 4.320 -0.002 0.000 0.263 638 K C 0.250 176.955 176.600 0.174 0.000 0.965 638 K CA -0.655 55.597 56.287 -0.058 0.000 0.868 638 K CB 0.811 33.043 32.500 -0.447 0.000 1.083 638 K HN 0.134 nan 8.250 nan 0.000 0.443 639 K N 2.873 123.411 120.400 0.229 0.000 2.156 639 K HA 0.531 4.850 4.320 -0.002 0.000 0.254 639 K C -0.860 175.890 176.600 0.251 0.000 0.950 639 K CA -0.785 55.631 56.287 0.215 0.000 0.849 639 K CB 1.640 34.203 32.500 0.105 0.000 1.100 639 K HN 0.501 nan 8.250 nan 0.000 0.434 640 I N 1.542 122.172 120.570 0.100 0.000 2.680 640 I HA 0.145 4.314 4.170 -0.002 0.000 0.291 640 I C -1.219 174.842 176.117 -0.093 0.000 1.244 640 I CA -0.814 60.442 61.300 -0.074 0.000 1.042 640 I CB 1.919 39.695 38.000 -0.372 0.000 1.277 640 I HN 0.586 nan 8.210 nan 0.000 0.423 641 N N 6.266 124.904 118.700 -0.103 0.000 2.447 641 N HA -0.033 4.706 4.740 -0.002 0.000 0.263 641 N C 0.540 175.982 175.510 -0.113 0.000 1.226 641 N CA 0.635 53.632 53.050 -0.088 0.000 0.906 641 N CB 1.152 39.590 38.487 -0.082 0.000 1.060 641 N HN 0.684 nan 8.380 nan 0.000 0.468 642 K N 2.912 123.260 120.400 -0.086 0.000 2.504 642 K HA -0.038 4.281 4.320 -0.002 0.000 0.195 642 K C 0.628 177.173 176.600 -0.091 0.000 1.036 642 K CA 1.036 57.269 56.287 -0.091 0.000 0.984 642 K CB 0.326 32.788 32.500 -0.064 0.000 0.788 642 K HN 0.612 nan 8.250 nan 0.000 0.488 643 E N 0.071 120.221 120.200 -0.084 0.000 2.206 643 E HA -0.061 4.288 4.350 -0.002 0.000 0.195 643 E C 0.313 176.860 176.600 -0.089 0.000 0.935 643 E CA 0.832 57.186 56.400 -0.077 0.000 0.875 643 E CB 0.403 30.068 29.700 -0.058 0.000 0.841 643 E HN 0.395 nan 8.360 nan 0.000 0.477 644 D N -0.550 119.790 120.400 -0.100 0.000 2.673 644 D HA 0.072 4.711 4.640 -0.002 0.000 0.278 644 D C 1.160 177.373 176.300 -0.146 0.000 1.393 644 D CA -0.031 53.904 54.000 -0.110 0.000 0.805 644 D CB 0.196 40.945 40.800 -0.085 0.000 1.110 644 D HN 0.101 nan 8.370 nan 0.000 0.476 645 G N 0.413 109.107 108.800 -0.177 0.000 2.464 645 G HA2 0.087 4.045 3.960 -0.002 0.000 0.217 645 G HA3 0.087 4.045 3.960 -0.002 0.000 0.217 645 G C 0.497 175.213 174.900 -0.307 0.000 1.138 645 G CA 0.277 45.232 45.100 -0.242 0.000 0.793 645 G HN 0.240 nan 8.290 nan 0.000 0.539 646 I N 0.701 121.102 120.570 -0.281 0.000 2.388 646 I HA 0.252 4.420 4.170 -0.002 0.000 0.281 646 I C -0.031 175.945 176.117 -0.235 0.000 1.046 646 I CA -0.808 60.307 61.300 -0.308 0.000 1.187 646 I CB 1.755 39.539 38.000 -0.359 0.000 1.351 646 I HN -0.002 nan 8.210 nan 0.000 0.472 647 Q N 4.755 124.401 119.800 -0.257 0.000 2.297 647 Q HA 0.222 4.560 4.340 -0.002 0.000 0.267 647 Q C 0.183 176.058 176.000 -0.209 0.000 1.006 647 Q CA -0.474 55.167 55.803 -0.270 0.000 0.896 647 Q CB 0.691 29.181 28.738 -0.413 0.000 1.186 647 Q HN 0.417 nan 8.270 nan 0.000 0.392 648 R N 4.655 125.097 120.500 -0.096 0.000 2.522 648 R HA 0.135 4.474 4.340 -0.002 0.000 0.290 648 R C -1.612 174.667 176.300 -0.034 0.000 1.216 648 R CA -0.252 55.877 56.100 0.049 0.000 1.250 648 R CB -0.389 29.984 30.300 0.122 0.000 1.143 648 R HN 0.531 nan 8.270 nan 0.000 0.553 649 Y N 3.267 123.574 120.300 0.011 0.000 2.846 649 Y HA -0.069 4.480 4.550 -0.002 0.000 0.352 649 Y C 0.627 176.510 175.900 -0.029 0.000 1.298 649 Y CA 0.468 58.563 58.100 -0.010 0.000 1.634 649 Y CB 0.518 38.969 38.460 -0.015 0.000 1.214 649 Y HN 0.142 nan 8.280 nan 0.000 0.529 650 K N 3.807 124.288 120.400 0.135 0.000 2.264 650 K HA 0.426 4.745 4.320 -0.002 0.000 0.277 650 K C 0.562 177.206 176.600 0.073 0.000 1.067 650 K CA 0.327 56.657 56.287 0.070 0.000 0.900 650 K CB 1.056 33.583 32.500 0.044 0.000 1.124 650 K HN 0.959 nan 8.250 nan 0.000 0.469 651 G N 1.706 110.533 108.800 0.046 0.000 2.632 651 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.224 651 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.224 651 G C -0.927 173.982 174.900 0.014 0.000 1.341 651 G CA -0.067 45.048 45.100 0.024 0.000 0.880 651 G HN 0.591 nan 8.290 nan 0.000 0.566 652 L N -2.720 118.495 121.223 -0.013 0.000 2.389 652 L HA 0.919 5.258 4.340 -0.002 0.000 0.249 652 L C 1.686 178.527 176.870 -0.048 0.000 1.083 652 L CA 0.908 55.709 54.840 -0.064 0.000 0.876 652 L CB 1.241 43.260 42.059 -0.067 0.000 1.489 652 L HN 2.800 nan 8.230 nan 0.000 0.412 653 G N -0.620 108.135 108.800 -0.075 0.000 2.623 653 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.241 653 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.241 653 G C 0.725 175.618 174.900 -0.012 0.000 1.114 653 G CA 0.839 45.914 45.100 -0.042 0.000 0.682 653 G HN 0.856 nan 8.290 nan 0.000 0.524 654 E N 1.070 121.276 120.200 0.010 0.000 2.505 654 E HA 0.122 4.471 4.350 -0.002 0.000 0.197 654 E C 2.339 178.997 176.600 0.096 0.000 1.111 654 E CA 0.865 57.295 56.400 0.050 0.000 0.887 654 E CB -0.307 29.430 29.700 0.062 0.000 0.913 654 E HN 0.892 nan 8.360 nan 0.000 0.517 655 M N -0.154 119.480 119.600 0.056 0.000 2.206 655 M HA 0.159 4.638 4.480 -0.002 0.000 0.249 655 M C 0.613 176.997 176.300 0.140 0.000 1.125 655 M CA 0.783 56.164 55.300 0.136 0.000 1.166 655 M CB 0.392 32.871 32.600 -0.201 0.000 1.266 655 M HN -0.207 nan 8.290 nan 0.000 0.445 656 D N 0.276 120.717 120.400 0.068 0.000 2.555 656 D HA 0.216 4.855 4.640 -0.002 0.000 0.209 656 D C -1.725 174.609 176.300 0.056 0.000 1.043 656 D CA -0.171 53.877 54.000 0.080 0.000 0.836 656 D CB 1.067 41.946 40.800 0.131 0.000 3.236 656 D HN 0.521 nan 8.370 nan 0.000 0.467 657 A N 4.011 126.861 122.820 0.050 0.000 2.522 657 A HA 0.413 4.732 4.320 -0.002 0.000 0.256 657 A C 1.390 179.021 177.584 0.077 0.000 1.086 657 A CA 1.393 53.463 52.037 0.055 0.000 0.763 657 A CB 0.088 19.113 19.000 0.040 0.000 1.024 657 A HN 0.925 nan 8.150 nan 0.000 0.502 658 K N 0.996 121.471 120.400 0.126 0.000 3.596 658 K HA -0.140 4.178 4.320 -0.002 0.000 0.250 658 K C 0.078 176.751 176.600 0.123 0.000 1.034 658 K CA 1.457 57.846 56.287 0.169 0.000 1.051 658 K CB -1.462 31.089 32.500 0.085 0.000 1.288 658 K HN 0.653 nan 8.250 nan 0.000 0.574 659 E N 0.569 120.808 120.200 0.065 0.000 2.501 659 E HA 0.096 4.445 4.350 -0.002 0.000 0.201 659 E C 1.065 177.584 176.600 -0.134 0.000 1.016 659 E CA 0.449 56.843 56.400 -0.010 0.000 0.920 659 E CB 0.578 30.392 29.700 0.191 0.000 1.023 659 E HN 0.324 nan 8.360 nan 0.000 0.474 660 L N -1.541 119.643 121.223 -0.065 0.000 2.730 660 L HA 0.256 4.594 4.340 -0.002 0.000 0.236 660 L C 1.431 178.232 176.870 -0.116 0.000 1.061 660 L CA 0.558 55.329 54.840 -0.115 0.000 0.898 660 L CB -0.060 41.958 42.059 -0.069 0.000 1.270 660 L HN 0.093 nan 8.230 nan 0.000 0.500 661 W N 1.204 122.415 121.300 -0.149 0.000 2.539 661 W HA -0.033 4.625 4.660 -0.002 0.000 0.315 661 W C 2.146 178.581 176.519 -0.139 0.000 1.148 661 W CA 1.703 58.960 57.345 -0.148 0.000 1.403 661 W CB 0.054 29.450 29.460 -0.107 0.000 1.168 661 W HN 0.079 nan 8.180 nan 0.000 0.489 662 E N -0.759 119.666 120.200 0.375 0.000 2.233 662 E HA -0.275 4.074 4.350 -0.002 0.000 0.199 662 E C 1.927 178.441 176.600 -0.144 0.000 1.004 662 E CA 1.720 58.253 56.400 0.221 0.000 0.819 662 E CB -0.436 29.385 29.700 0.202 0.000 0.738 662 E HN 0.210 nan 8.360 nan 0.000 0.478 663 T N -0.899 113.501 114.554 -0.257 0.000 3.009 663 T HA -0.038 4.311 4.350 -0.002 0.000 0.258 663 T C 1.878 176.477 174.700 -0.169 0.000 1.063 663 T CA 1.508 63.433 62.100 -0.291 0.000 1.139 663 T CB 0.167 68.725 68.868 -0.518 0.000 0.890 663 T HN 0.379 nan 8.240 nan 0.000 0.471 664 T N -2.042 112.345 114.554 -0.278 0.000 2.969 664 T HA 0.283 4.632 4.350 -0.002 0.000 0.258 664 T C 1.614 176.080 174.700 -0.390 0.000 0.962 664 T CA -0.306 61.649 62.100 -0.242 0.000 0.903 664 T CB 0.078 68.853 68.868 -0.155 0.000 1.177 664 T HN 0.079 nan 8.240 nan 0.000 0.511 665 M N 1.435 120.571 119.600 -0.772 0.000 2.516 665 M HA 0.297 4.776 4.480 -0.002 0.000 0.259 665 M C 0.429 176.161 176.300 -0.946 0.000 1.146 665 M CA 0.331 55.005 55.300 -1.043 0.000 1.122 665 M CB -0.707 30.840 32.600 -1.755 0.000 1.341 665 M HN 0.166 nan 8.290 nan 0.000 0.478 666 D N 3.804 123.624 120.400 -0.966 0.000 2.346 666 D HA 0.049 4.688 4.640 -0.002 0.000 0.267 666 D C -1.496 174.654 176.300 -0.250 0.000 1.320 666 D CA -1.476 52.199 54.000 -0.543 0.000 0.951 666 D CB 1.251 41.879 40.800 -0.286 0.000 1.079 666 D HN 0.086 nan 8.370 nan 0.000 0.509 667 P HA -0.155 nan 4.420 nan 0.000 0.220 667 P C 1.028 178.290 177.300 -0.064 0.000 1.144 667 P CA 0.750 63.794 63.100 -0.093 0.000 0.800 667 P CB 0.494 32.169 31.700 -0.041 0.000 0.772 668 S N 0.585 116.264 115.700 -0.035 0.000 2.326 668 S HA -0.087 4.382 4.470 -0.002 0.000 0.211 668 S C 2.088 176.674 174.600 -0.024 0.000 1.031 668 S CA 1.302 59.497 58.200 -0.009 0.000 0.985 668 S CB -1.468 61.749 63.200 0.028 0.000 0.961 668 S HN 0.142 nan 8.310 nan 0.000 0.436 669 V N 4.024 123.927 119.914 -0.018 0.000 2.970 669 V HA 0.021 4.140 4.120 -0.002 0.000 0.260 669 V C 0.939 176.981 176.094 -0.086 0.000 1.100 669 V CA 0.422 62.718 62.300 -0.006 0.000 1.122 669 V CB -0.987 30.868 31.823 0.053 0.000 0.721 669 V HN 0.468 nan 8.190 nan 0.000 0.483 670 R N 0.267 120.679 120.500 -0.146 0.000 2.738 670 R HA 0.387 4.725 4.340 -0.002 0.000 0.268 670 R C -0.820 175.307 176.300 -0.289 0.000 1.062 670 R CA -0.217 55.747 56.100 -0.227 0.000 1.158 670 R CB 0.755 30.941 30.300 -0.189 0.000 1.046 670 R HN 0.149 nan 8.270 nan 0.000 0.493 671 V N 3.815 123.478 119.914 -0.418 0.000 2.284 671 V HA 0.219 4.338 4.120 -0.002 0.000 0.274 671 V C -0.685 175.290 176.094 -0.199 0.000 1.023 671 V CA -0.778 61.301 62.300 -0.368 0.000 0.808 671 V CB 0.821 32.272 31.823 -0.621 0.000 1.035 671 V HN 0.508 nan 8.190 nan 0.000 0.445 672 L N 4.740 125.897 121.223 -0.109 0.000 2.322 672 L HA 0.661 5.000 4.340 -0.002 0.000 0.279 672 L C 0.118 177.035 176.870 0.078 0.000 1.036 672 L CA -0.200 54.637 54.840 -0.005 0.000 0.807 672 L CB 1.535 43.576 42.059 -0.030 0.000 1.226 672 L HN 0.617 nan 8.230 nan 0.000 0.433 673 R N 2.733 123.304 120.500 0.118 0.000 2.500 673 R HA 0.322 4.660 4.340 -0.002 0.000 0.299 673 R C -0.734 175.534 176.300 -0.053 0.000 1.038 673 R CA -0.584 55.539 56.100 0.039 0.000 0.903 673 R CB 1.094 31.386 30.300 -0.014 0.000 1.177 673 R HN 0.755 nan 8.270 nan 0.000 0.455 674 Q N 2.617 122.267 119.800 -0.251 0.000 2.386 674 Q HA 0.095 4.433 4.340 -0.002 0.000 0.282 674 Q C -0.892 174.832 176.000 -0.460 0.000 1.050 674 Q CA -0.016 55.309 55.803 -0.795 0.000 0.918 674 Q CB 1.069 29.323 28.738 -0.806 0.000 1.266 674 Q HN 0.448 nan 8.270 nan 0.000 0.423 675 V N 4.597 124.225 119.914 -0.477 0.000 2.406 675 V HA 0.223 4.342 4.120 -0.002 0.000 0.272 675 V C 0.278 176.237 176.094 -0.226 0.000 1.043 675 V CA -0.282 61.861 62.300 -0.262 0.000 0.915 675 V CB 0.927 32.637 31.823 -0.189 0.000 0.988 675 V HN 0.999 nan 8.190 nan 0.000 0.466 676 T N 2.620 117.074 114.554 -0.166 0.000 2.902 676 T HA 0.488 4.837 4.350 -0.002 0.000 0.280 676 T C 1.226 175.873 174.700 -0.088 0.000 0.992 676 T CA -0.703 61.322 62.100 -0.125 0.000 1.015 676 T CB 1.300 70.105 68.868 -0.105 0.000 1.044 676 T HN 0.297 nan 8.240 nan 0.000 0.520 677 L N 0.341 121.537 121.223 -0.046 0.000 2.079 677 L HA -0.141 4.197 4.340 -0.002 0.000 0.210 677 L C 2.185 179.023 176.870 -0.053 0.000 1.081 677 L CA 1.507 56.355 54.840 0.014 0.000 0.752 677 L CB -0.489 41.604 42.059 0.057 0.000 0.896 677 L HN 0.717 nan 8.230 nan 0.000 0.433 678 D N -0.160 120.198 120.400 -0.069 0.000 2.078 678 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 678 D C 1.794 178.010 176.300 -0.140 0.000 0.990 678 D CA 1.246 55.190 54.000 -0.093 0.000 0.827 678 D CB -0.346 40.412 40.800 -0.071 0.000 0.975 678 D HN 0.238 nan 8.370 nan 0.000 0.451 679 D N 0.440 120.764 120.400 -0.127 0.000 2.133 679 D HA -0.179 4.460 4.640 -0.002 0.000 0.192 679 D C 1.923 178.110 176.300 -0.189 0.000 1.001 679 D CA 1.661 55.580 54.000 -0.136 0.000 0.844 679 D CB -0.315 40.411 40.800 -0.123 0.000 0.944 679 D HN 0.191 nan 8.370 nan 0.000 0.447 680 A N 0.612 123.295 122.820 -0.228 0.000 2.014 680 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 680 A C 2.278 179.430 177.584 -0.720 0.000 1.163 680 A CA 1.813 53.636 52.037 -0.356 0.000 0.652 680 A CB -0.420 18.453 19.000 -0.213 0.000 0.808 680 A HN 0.240 nan 8.150 nan 0.000 0.449 681 A N 0.088 122.493 122.820 -0.692 0.000 1.898 681 A HA 0.191 4.509 4.320 -0.002 0.000 0.216 681 A C 2.497 179.833 177.584 -0.415 0.000 1.181 681 A CA 1.911 53.506 52.037 -0.735 0.000 0.620 681 A CB -0.999 17.779 19.000 -0.369 0.000 0.819 681 A HN 0.970 nan 8.150 nan 0.000 0.442 682 A N 0.077 122.734 122.820 -0.270 0.000 1.865 682 A HA 0.105 4.424 4.320 -0.002 0.000 0.217 682 A C 2.549 180.037 177.584 -0.160 0.000 1.191 682 A CA 2.365 54.300 52.037 -0.171 0.000 0.623 682 A CB -1.225 17.700 19.000 -0.125 0.000 0.826 682 A HN 1.159 nan 8.150 nan 0.000 0.444 683 A N -0.184 122.526 122.820 -0.184 0.000 1.903 683 A HA -0.304 4.015 4.320 -0.002 0.000 0.219 683 A C 1.984 179.503 177.584 -0.107 0.000 1.191 683 A CA 2.219 54.177 52.037 -0.132 0.000 0.638 683 A CB -0.757 18.152 19.000 -0.152 0.000 0.823 683 A HN 0.616 nan 8.150 nan 0.000 0.451 684 D N -0.794 119.473 120.400 -0.222 0.000 2.117 684 D HA -0.197 4.441 4.640 -0.002 0.000 0.197 684 D C 1.946 178.235 176.300 -0.019 0.000 0.987 684 D CA 1.611 55.533 54.000 -0.130 0.000 0.829 684 D CB -0.177 40.464 40.800 -0.264 0.000 0.961 684 D HN 0.699 nan 8.370 nan 0.000 0.460 685 E N -0.224 119.929 120.200 -0.079 0.000 2.031 685 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 685 E C 2.388 178.969 176.600 -0.032 0.000 0.994 685 E CA 0.585 56.957 56.400 -0.047 0.000 0.800 685 E CB -0.229 29.431 29.700 -0.067 0.000 0.752 685 E HN 0.158 nan 8.360 nan 0.000 0.447 686 L N 0.531 121.732 121.223 -0.038 0.000 2.079 686 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 686 L C 2.065 178.910 176.870 -0.043 0.000 1.081 686 L CA 1.683 56.496 54.840 -0.045 0.000 0.752 686 L CB -0.757 41.276 42.059 -0.042 0.000 0.896 686 L HN 0.281 nan 8.230 nan 0.000 0.433 687 F N -0.603 119.278 119.950 -0.115 0.000 2.113 687 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 687 F C 2.489 178.236 175.800 -0.088 0.000 1.103 687 F CA 1.666 59.602 58.000 -0.108 0.000 1.248 687 F CB -0.503 38.441 39.000 -0.094 0.000 0.999 687 F HN 0.074 nan 8.300 nan 0.000 0.475 688 S N 1.041 116.718 115.700 -0.037 0.000 2.353 688 S HA -0.199 4.270 4.470 -0.002 0.000 0.222 688 S C 2.149 176.647 174.600 -0.171 0.000 1.035 688 S CA 1.805 59.946 58.200 -0.099 0.000 1.025 688 S CB -0.625 62.569 63.200 -0.009 0.000 0.902 688 S HN 0.408 nan 8.310 nan 0.000 0.440 689 I N 1.511 122.002 120.570 -0.131 0.000 2.454 689 I HA -0.117 4.051 4.170 -0.002 0.000 0.254 689 I C 1.137 177.155 176.117 -0.166 0.000 1.156 689 I CA 0.935 62.161 61.300 -0.123 0.000 1.433 689 I CB -0.382 37.564 38.000 -0.090 0.000 1.082 689 I HN 0.220 nan 8.210 nan 0.000 0.432 690 L N 0.874 121.951 121.223 -0.243 0.000 2.713 690 L HA 0.035 4.374 4.340 -0.002 0.000 0.245 690 L C 0.307 176.996 176.870 -0.302 0.000 1.169 690 L CA 0.141 54.817 54.840 -0.274 0.000 0.962 690 L CB -0.523 41.323 42.059 -0.355 0.000 1.161 690 L HN 0.259 nan 8.230 nan 0.000 0.427 691 M N 0.000 119.441 119.600 -0.265 0.000 2.572 691 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 691 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 691 M CB 0.000 32.443 32.600 -0.262 0.000 1.302 691 M HN 0.000 nan 8.290 nan 0.000 0.411