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 2dwy_1_B DATA FIRST_RESID 511 DATA SEQUENCE NILPVTVYDQ HGFRILFHFA RDPLPGRSDV LVVVVSMLST APQPIRNIVF DATA SEQUENCE QSAVPKVMKV KLQPPSGTEL PAFNPIVHPS AITQVLLLAN PQKEKVRLRY DATA SEQUENCE KLTFTMGDQT YNEMGDVDQF PPPETW 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 511 N HA 0.000 nan 4.740 nan 0.000 0.220 511 N C 0.000 175.543 175.510 0.054 0.000 1.280 511 N CA 0.000 53.075 53.050 0.042 0.000 0.885 511 N CB 0.000 38.513 38.487 0.043 0.000 1.341 512 I N 4.064 124.680 120.570 0.078 0.000 2.710 512 I HA 0.050 4.220 4.170 -0.001 0.000 0.286 512 I C 0.989 177.169 176.117 0.105 0.000 1.181 512 I CA 0.138 61.502 61.300 0.107 0.000 1.430 512 I CB -0.261 37.847 38.000 0.180 0.000 1.367 512 I HN 0.357 nan 8.210 nan 0.000 0.577 513 L N 8.095 129.370 121.223 0.086 0.000 2.397 513 L HA 0.281 4.620 4.340 -0.001 0.000 0.271 513 L C -1.974 174.915 176.870 0.030 0.000 1.148 513 L CA -1.248 53.619 54.840 0.044 0.000 0.825 513 L CB 0.988 43.059 42.059 0.021 0.000 1.117 513 L HN 0.343 nan 8.230 nan 0.000 0.456 514 P HA 0.077 nan 4.420 nan 0.000 0.271 514 P C -0.640 176.529 177.300 -0.219 0.000 1.226 514 P CA -0.236 62.694 63.100 -0.284 0.000 0.765 514 P CB 0.642 32.067 31.700 -0.458 0.000 0.835 515 V N 4.552 124.335 119.914 -0.218 0.000 2.461 515 V HA 0.106 4.226 4.120 -0.001 0.000 0.275 515 V C 0.675 176.590 176.094 -0.299 0.000 1.047 515 V CA 0.143 62.343 62.300 -0.166 0.000 0.955 515 V CB 0.934 32.730 31.823 -0.044 0.000 0.988 515 V HN 0.514 nan 8.190 nan 0.000 0.471 516 T N 5.097 119.502 114.554 -0.247 0.000 2.727 516 T HA 0.172 4.521 4.350 -0.001 0.000 0.295 516 T C 0.994 175.518 174.700 -0.294 0.000 0.915 516 T CA 0.012 61.946 62.100 -0.277 0.000 1.066 516 T CB 1.051 69.796 68.868 -0.204 0.000 0.891 516 T HN 0.699 nan 8.240 nan 0.000 0.516 517 V N 2.174 121.833 119.914 -0.424 0.000 2.949 517 V HA 0.416 4.535 4.120 -0.001 0.000 0.245 517 V C 0.106 176.083 176.094 -0.194 0.000 1.086 517 V CA 0.458 62.521 62.300 -0.395 0.000 1.097 517 V CB -0.372 30.962 31.823 -0.816 0.000 0.762 517 V HN 0.703 nan 8.190 nan 0.000 0.470 518 Y N 0.470 120.537 120.300 -0.388 0.000 2.492 518 Y HA 0.687 5.236 4.550 -0.001 0.000 0.346 518 Y C -1.658 174.071 175.900 -0.285 0.000 0.997 518 Y CA -0.976 56.966 58.100 -0.263 0.000 1.025 518 Y CB 2.194 40.469 38.460 -0.308 0.000 1.263 518 Y HN 0.210 nan 8.280 nan 0.000 0.454 519 D N 4.380 124.398 120.400 -0.638 0.000 2.445 519 D HA 0.227 4.867 4.640 -0.001 0.000 0.236 519 D C -1.749 174.228 176.300 -0.538 0.000 1.315 519 D CA -0.155 53.578 54.000 -0.445 0.000 0.924 519 D CB 0.557 41.182 40.800 -0.292 0.000 1.447 519 D HN 0.531 nan 8.370 nan 0.000 0.532 520 Q N 1.134 120.632 119.800 -0.505 0.000 2.340 520 Q HA 0.264 4.603 4.340 -0.001 0.000 0.276 520 Q C -0.385 175.537 176.000 -0.130 0.000 1.048 520 Q CA -0.544 54.989 55.803 -0.450 0.000 0.832 520 Q CB 1.713 30.093 28.738 -0.598 0.000 1.373 520 Q HN 0.666 nan 8.270 nan 0.000 0.409 521 H N 0.320 119.390 119.070 0.001 0.000 2.862 521 H HA -0.222 4.334 4.556 -0.001 0.000 0.290 521 H C 1.015 176.367 175.328 0.039 0.000 1.211 521 H CA 1.179 57.247 56.048 0.033 0.000 1.140 521 H CB -1.480 28.305 29.762 0.040 0.000 1.341 521 H HN 1.113 nan 8.280 nan 0.000 0.392 522 G N -0.621 108.213 108.800 0.057 0.000 2.189 522 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.267 522 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.267 522 G C 0.231 175.175 174.900 0.073 0.000 0.975 522 G CA 0.371 45.479 45.100 0.014 0.000 0.644 522 G HN 0.666 nan 8.290 nan 0.000 0.537 523 F N 1.533 121.448 119.950 -0.059 0.000 2.391 523 F HA 0.677 5.203 4.527 -0.001 0.000 0.359 523 F C 0.587 176.372 175.800 -0.024 0.000 1.122 523 F CA -1.235 56.701 58.000 -0.106 0.000 1.120 523 F CB 0.621 39.458 39.000 -0.272 0.000 1.142 523 F HN 0.043 nan 8.300 nan 0.000 0.483 524 R N 7.911 128.179 120.500 -0.386 0.000 2.476 524 R HA 0.458 4.798 4.340 -0.001 0.000 0.305 524 R C -1.578 174.410 176.300 -0.520 0.000 0.965 524 R CA -0.698 55.173 56.100 -0.382 0.000 0.867 524 R CB 1.195 31.356 30.300 -0.231 0.000 1.176 524 R HN 0.575 nan 8.270 nan 0.000 0.447 525 I N 6.181 126.441 120.570 -0.516 0.000 2.412 525 I HA 0.438 4.608 4.170 -0.001 0.000 0.296 525 I C -0.239 175.600 176.117 -0.463 0.000 0.987 525 I CA -0.795 60.182 61.300 -0.539 0.000 1.180 525 I CB 1.551 39.155 38.000 -0.660 0.000 1.340 525 I HN 0.566 nan 8.210 nan 0.000 0.455 526 L N 4.895 125.874 121.223 -0.407 0.000 2.409 526 L HA 0.513 4.853 4.340 -0.001 0.000 0.262 526 L C -1.164 175.528 176.870 -0.297 0.000 0.992 526 L CA -0.697 53.892 54.840 -0.418 0.000 0.817 526 L CB 2.571 44.388 42.059 -0.403 0.000 1.350 526 L HN 0.207 nan 8.230 nan 0.000 0.411 527 F N 0.636 120.258 119.950 -0.547 0.000 2.385 527 F HA 0.373 4.900 4.527 -0.001 0.000 0.360 527 F C 0.151 175.385 175.800 -0.943 0.000 1.122 527 F CA -1.094 56.503 58.000 -0.671 0.000 1.090 527 F CB 0.627 39.183 39.000 -0.741 0.000 1.150 527 F HN 0.340 nan 8.300 nan 0.000 0.472 528 H N 3.623 122.427 119.070 -0.443 0.000 2.556 528 H HA 0.343 4.898 4.556 -0.001 0.000 0.310 528 H C -0.766 174.260 175.328 -0.502 0.000 1.057 528 H CA -0.403 55.398 56.048 -0.413 0.000 1.264 528 H CB 0.527 30.163 29.762 -0.210 0.000 1.404 528 H HN 0.328 nan 8.280 nan 0.000 0.462 529 F N 1.883 121.845 119.950 0.020 0.000 2.410 529 F HA 0.445 4.971 4.527 -0.001 0.000 0.348 529 F C 1.141 176.921 175.800 -0.034 0.000 1.106 529 F CA -0.709 57.265 58.000 -0.043 0.000 1.163 529 F CB 0.793 39.758 39.000 -0.058 0.000 1.129 529 F HN 0.607 nan 8.300 nan 0.000 0.516 530 A N 4.360 127.241 122.820 0.101 0.000 2.445 530 A HA 0.640 4.959 4.320 -0.001 0.000 0.270 530 A C 0.821 178.429 177.584 0.039 0.000 1.495 530 A CA -0.389 51.671 52.037 0.039 0.000 0.840 530 A CB 0.425 19.421 19.000 -0.006 0.000 1.472 530 A HN 0.821 nan 8.150 nan 0.000 0.541 531 R N -0.726 119.784 120.500 0.017 0.000 1.222 531 R HA 0.356 4.695 4.340 -0.001 0.000 0.089 531 R C -0.527 175.783 176.300 0.016 0.000 1.314 531 R CA 0.348 56.460 56.100 0.020 0.000 2.025 531 R CB -0.590 29.720 30.300 0.016 0.000 0.991 531 R HN 0.653 nan 8.270 nan 0.000 0.686 532 D N 1.929 122.341 120.400 0.021 0.000 2.499 532 D HA 0.193 4.833 4.640 -0.001 0.000 0.225 532 D C -1.671 174.639 176.300 0.017 0.000 1.124 532 D CA -2.145 51.872 54.000 0.029 0.000 0.938 532 D CB 0.721 41.544 40.800 0.037 0.000 1.014 532 D HN 0.096 nan 8.370 nan 0.000 0.517 533 P HA -0.079 nan 4.420 nan 0.000 0.215 533 P C 0.193 177.495 177.300 0.003 0.000 1.157 533 P CA 0.686 63.782 63.100 -0.007 0.000 0.863 533 P CB 0.427 32.109 31.700 -0.030 0.000 0.787 534 L N 0.348 121.579 121.223 0.014 0.000 2.294 534 L HA 0.295 4.635 4.340 -0.001 0.000 0.283 534 L C -1.511 175.376 176.870 0.027 0.000 1.015 534 L CA -2.198 52.654 54.840 0.020 0.000 0.831 534 L CB 1.504 43.578 42.059 0.025 0.000 1.217 534 L HN -0.209 nan 8.230 nan 0.000 0.420 535 P HA -0.191 nan 4.420 nan 0.000 0.213 535 P C 1.359 178.676 177.300 0.029 0.000 1.176 535 P CA 1.390 64.504 63.100 0.023 0.000 0.919 535 P CB 0.273 31.983 31.700 0.017 0.000 0.791 536 G N -1.590 107.225 108.800 0.026 0.000 2.920 536 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.208 536 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.208 536 G C 0.584 175.505 174.900 0.034 0.000 1.159 536 G CA -0.046 45.070 45.100 0.027 0.000 0.784 536 G HN 0.175 nan 8.290 nan 0.000 0.535 537 R N 0.025 120.551 120.500 0.044 0.000 2.664 537 R HA 0.410 4.750 4.340 -0.001 0.000 0.286 537 R C 0.183 176.536 176.300 0.089 0.000 0.967 537 R CA -0.000 56.135 56.100 0.059 0.000 0.933 537 R CB 1.711 32.046 30.300 0.058 0.000 1.146 537 R HN 0.170 nan 8.270 nan 0.000 0.468 538 S N -1.081 114.684 115.700 0.108 0.000 2.701 538 S HA -0.022 4.447 4.470 -0.001 0.000 0.242 538 S C 0.558 175.309 174.600 0.251 0.000 1.025 538 S CA -0.288 58.012 58.200 0.167 0.000 1.016 538 S CB 0.237 63.497 63.200 0.101 0.000 0.977 538 S HN 0.712 nan 8.310 nan 0.000 0.546 539 D N 0.977 121.506 120.400 0.215 0.000 2.367 539 D HA 0.091 4.730 4.640 -0.001 0.000 0.207 539 D C 0.140 176.675 176.300 0.392 0.000 1.034 539 D CA 0.070 54.219 54.000 0.249 0.000 0.861 539 D CB 0.200 41.069 40.800 0.115 0.000 0.943 539 D HN 0.304 nan 8.370 nan 0.000 0.515 540 V N 1.824 121.903 119.914 0.275 0.000 2.370 540 V HA 0.298 4.417 4.120 -0.001 0.000 0.283 540 V C -0.320 175.738 176.094 -0.060 0.000 1.023 540 V CA -0.919 61.458 62.300 0.127 0.000 0.857 540 V CB 1.573 33.429 31.823 0.056 0.000 0.985 540 V HN 0.087 nan 8.190 nan 0.000 0.443 541 L N 6.383 127.389 121.223 -0.362 0.000 2.295 541 L HA 0.643 4.982 4.340 -0.001 0.000 0.285 541 L C -0.407 176.294 176.870 -0.281 0.000 1.035 541 L CA 0.110 54.563 54.840 -0.646 0.000 0.806 541 L CB 1.757 43.030 42.059 -1.310 0.000 1.214 541 L HN 0.439 nan 8.230 nan 0.000 0.426 542 V N 5.950 125.752 119.914 -0.187 0.000 2.384 542 V HA 0.500 4.619 4.120 -0.001 0.000 0.287 542 V C -0.406 175.644 176.094 -0.073 0.000 1.020 542 V CA -0.562 61.676 62.300 -0.103 0.000 0.850 542 V CB 1.658 33.438 31.823 -0.071 0.000 0.987 542 V HN 0.526 nan 8.190 nan 0.000 0.436 543 V N 5.712 125.556 119.914 -0.117 0.000 2.555 543 V HA 0.476 4.595 4.120 -0.001 0.000 0.302 543 V C -0.255 175.732 176.094 -0.178 0.000 1.038 543 V CA -0.661 61.516 62.300 -0.206 0.000 0.887 543 V CB 2.330 33.914 31.823 -0.398 0.000 0.991 543 V HN 0.568 nan 8.190 nan 0.000 0.434 544 V N 5.584 125.411 119.914 -0.145 0.000 2.350 544 V HA 0.336 4.456 4.120 -0.001 0.000 0.276 544 V C -0.040 176.034 176.094 -0.033 0.000 1.028 544 V CA -0.505 61.737 62.300 -0.096 0.000 0.860 544 V CB 1.769 33.526 31.823 -0.111 0.000 0.990 544 V HN 0.626 nan 8.190 nan 0.000 0.453 545 V N 5.480 125.364 119.914 -0.050 0.000 2.432 545 V HA 0.390 4.510 4.120 -0.001 0.000 0.271 545 V C 0.543 176.614 176.094 -0.039 0.000 1.046 545 V CA -0.146 62.149 62.300 -0.008 0.000 0.945 545 V CB 1.399 33.163 31.823 -0.098 0.000 0.992 545 V HN 0.992 nan 8.190 nan 0.000 0.471 546 S N 6.022 121.727 115.700 0.008 0.000 2.549 546 S HA 0.868 5.338 4.470 -0.001 0.000 0.297 546 S C -0.749 173.776 174.600 -0.124 0.000 1.115 546 S CA -0.902 57.278 58.200 -0.032 0.000 1.059 546 S CB 1.736 64.972 63.200 0.061 0.000 1.046 546 S HN 0.566 nan 8.310 nan 0.000 0.506 547 M N 2.577 122.115 119.600 -0.103 0.000 2.263 547 M HA 0.551 5.030 4.480 -0.001 0.000 0.295 547 M C -1.669 174.634 176.300 0.004 0.000 1.028 547 M CA -0.416 54.813 55.300 -0.119 0.000 0.921 547 M CB 1.788 34.363 32.600 -0.042 0.000 1.601 547 M HN 0.593 nan 8.290 nan 0.000 0.440 548 L N 1.233 122.456 121.223 0.000 0.000 2.424 548 L HA 0.692 5.031 4.340 -0.001 0.000 0.258 548 L C -0.761 176.173 176.870 0.106 0.000 0.995 548 L CA -0.259 54.609 54.840 0.046 0.000 0.821 548 L CB 2.620 44.667 42.059 -0.020 0.000 1.383 548 L HN 0.735 nan 8.230 nan 0.000 0.410 549 S N -0.409 115.343 115.700 0.086 0.000 2.672 549 S HA 0.457 4.927 4.470 -0.001 0.000 0.291 549 S C -0.033 174.520 174.600 -0.078 0.000 1.145 549 S CA -0.375 57.869 58.200 0.073 0.000 1.013 549 S CB 1.419 64.663 63.200 0.074 0.000 1.017 549 S HN 0.637 nan 8.310 nan 0.000 0.487 550 T N 3.379 117.803 114.554 -0.216 0.000 3.163 550 T HA 0.359 4.709 4.350 -0.001 0.000 0.252 550 T C 0.688 175.329 174.700 -0.098 0.000 1.056 550 T CA 0.224 62.023 62.100 -0.501 0.000 0.947 550 T CB -0.131 68.376 68.868 -0.603 0.000 1.016 550 T HN 0.766 nan 8.240 nan 0.000 0.554 551 A N 3.008 125.845 122.820 0.029 0.000 2.462 551 A HA 0.388 4.708 4.320 -0.001 0.000 0.243 551 A C -0.837 176.832 177.584 0.141 0.000 1.076 551 A CA -1.206 50.882 52.037 0.085 0.000 0.773 551 A CB 0.395 19.437 19.000 0.069 0.000 1.010 551 A HN 0.102 nan 8.150 nan 0.000 0.493 552 P HA -0.053 nan 4.420 nan 0.000 0.233 552 P C 0.067 177.416 177.300 0.082 0.000 1.167 552 P CA 0.994 64.163 63.100 0.115 0.000 0.770 552 P CB 0.314 32.070 31.700 0.093 0.000 0.837 553 Q N -0.034 119.810 119.800 0.073 0.000 2.351 553 Q HA 0.491 4.830 4.340 -0.001 0.000 0.273 553 Q C -2.614 173.409 176.000 0.039 0.000 1.077 553 Q CA -2.467 53.368 55.803 0.053 0.000 0.843 553 Q CB 1.150 29.921 28.738 0.055 0.000 1.367 553 Q HN -0.048 nan 8.270 nan 0.000 0.449 554 P HA 0.134 nan 4.420 nan 0.000 0.272 554 P C -0.917 176.372 177.300 -0.018 0.000 1.230 554 P CA 0.095 63.197 63.100 0.002 0.000 0.788 554 P CB 0.601 32.305 31.700 0.006 0.000 0.949 555 I N 1.777 122.299 120.570 -0.080 0.000 2.465 555 I HA 0.490 4.660 4.170 -0.001 0.000 0.291 555 I C 0.571 176.636 176.117 -0.086 0.000 1.014 555 I CA -0.763 60.459 61.300 -0.129 0.000 1.093 555 I CB 1.777 39.493 38.000 -0.474 0.000 1.267 555 I HN 0.393 nan 8.210 nan 0.000 0.431 556 R N 2.594 123.094 120.500 -0.000 0.000 2.855 556 R HA 0.567 4.907 4.340 -0.001 0.000 0.266 556 R C -0.517 175.818 176.300 0.058 0.000 1.034 556 R CA -0.970 55.139 56.100 0.016 0.000 0.944 556 R CB 0.610 30.921 30.300 0.019 0.000 1.219 556 R HN 0.576 nan 8.270 nan 0.000 0.474 557 N N -0.357 118.373 118.700 0.051 0.000 2.716 557 N HA -0.195 4.545 4.740 -0.001 0.000 0.250 557 N C -0.885 174.691 175.510 0.109 0.000 1.033 557 N CA 0.701 53.792 53.050 0.068 0.000 0.727 557 N CB -1.307 37.214 38.487 0.056 0.000 0.950 557 N HN 0.451 nan 8.380 nan 0.000 0.541 558 I N 0.355 120.991 120.570 0.110 0.000 2.618 558 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 558 I C 0.430 176.651 176.117 0.173 0.000 1.146 558 I CA 0.052 61.452 61.300 0.168 0.000 1.425 558 I CB 0.626 38.700 38.000 0.124 0.000 1.383 558 I HN -0.108 nan 8.210 nan 0.000 0.562 559 V N 7.730 127.774 119.914 0.218 0.000 2.532 559 V HA 0.277 4.396 4.120 -0.001 0.000 0.294 559 V C -0.828 175.426 176.094 0.266 0.000 1.036 559 V CA -0.558 61.862 62.300 0.199 0.000 0.876 559 V CB 1.684 33.589 31.823 0.137 0.000 1.012 559 V HN 0.416 nan 8.190 nan 0.000 0.432 560 F N 4.613 124.628 119.950 0.109 0.000 2.427 560 F HA 0.678 5.204 4.527 -0.001 0.000 0.346 560 F C 0.138 176.012 175.800 0.124 0.000 1.120 560 F CA 0.036 58.104 58.000 0.113 0.000 1.033 560 F CB 1.425 40.472 39.000 0.079 0.000 1.126 560 F HN 0.479 nan 8.300 nan 0.000 0.462 561 Q N 3.598 123.207 119.800 -0.318 0.000 2.372 561 Q HA 0.571 4.911 4.340 -0.001 0.000 0.273 561 Q C -1.264 174.564 176.000 -0.287 0.000 1.078 561 Q CA -1.088 54.604 55.803 -0.184 0.000 0.806 561 Q CB 2.496 31.197 28.738 -0.062 0.000 1.332 561 Q HN 0.577 nan 8.270 nan 0.000 0.435 562 S N 0.569 116.209 115.700 -0.100 0.000 2.542 562 S HA 0.877 5.347 4.470 -0.001 0.000 0.293 562 S C -1.431 173.189 174.600 0.034 0.000 1.089 562 S CA -0.681 57.515 58.200 -0.008 0.000 0.961 562 S CB 1.813 65.082 63.200 0.113 0.000 1.062 562 S HN 0.655 nan 8.310 nan 0.000 0.483 563 A N 1.744 124.597 122.820 0.056 0.000 2.422 563 A HA 0.864 5.184 4.320 -0.001 0.000 0.302 563 A C -0.624 176.995 177.584 0.057 0.000 1.041 563 A CA -0.773 51.290 52.037 0.043 0.000 0.708 563 A CB 1.035 20.048 19.000 0.023 0.000 1.257 563 A HN 1.033 nan 8.150 nan 0.000 0.414 564 V N -0.815 119.122 119.914 0.038 0.000 3.126 564 V HA 0.835 4.954 4.120 -0.001 0.000 0.314 564 V C -2.883 173.220 176.094 0.014 0.000 1.138 564 V CA -2.576 59.739 62.300 0.025 0.000 1.034 564 V CB 0.961 32.788 31.823 0.006 0.000 1.075 564 V HN 0.678 nan 8.190 nan 0.000 0.442 565 P HA 0.278 nan 4.420 nan 0.000 0.268 565 P C -0.003 177.298 177.300 0.002 0.000 1.208 565 P CA -0.222 62.879 63.100 0.003 0.000 0.777 565 P CB 0.442 32.141 31.700 -0.003 0.000 0.875 566 K N 1.003 121.404 120.400 0.001 0.000 2.147 566 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 566 K C 1.647 178.247 176.600 0.000 0.000 1.049 566 K CA 1.321 57.609 56.287 0.002 0.000 0.936 566 K CB -1.075 31.426 32.500 0.002 0.000 0.722 566 K HN 0.355 nan 8.250 nan 0.000 0.446 567 V N -0.250 119.661 119.914 -0.005 0.000 2.546 567 V HA -0.180 3.939 4.120 -0.001 0.000 0.254 567 V C 1.029 177.119 176.094 -0.006 0.000 1.076 567 V CA 1.369 63.663 62.300 -0.010 0.000 1.087 567 V CB -1.229 30.582 31.823 -0.020 0.000 0.674 567 V HN 0.344 nan 8.190 nan 0.000 0.470 568 M N -0.785 118.815 119.600 0.000 0.000 2.761 568 M HA 0.845 5.325 4.480 -0.001 0.000 0.305 568 M C -0.746 175.565 176.300 0.019 0.000 1.235 568 M CA -1.100 54.208 55.300 0.014 0.000 0.850 568 M CB 2.118 34.728 32.600 0.017 0.000 1.744 568 M HN -0.076 nan 8.290 nan 0.000 0.480 569 K N 0.813 121.231 120.400 0.030 0.000 2.443 569 K HA 0.664 4.984 4.320 -0.001 0.000 0.252 569 K C -2.186 174.432 176.600 0.030 0.000 0.933 569 K CA -0.663 55.640 56.287 0.027 0.000 0.792 569 K CB 2.335 34.851 32.500 0.027 0.000 1.185 569 K HN 0.669 nan 8.250 nan 0.000 0.425 570 V N 4.298 124.229 119.914 0.029 0.000 2.513 570 V HA 0.639 4.759 4.120 -0.001 0.000 0.299 570 V C -1.317 174.798 176.094 0.035 0.000 1.035 570 V CA -0.525 61.794 62.300 0.032 0.000 0.889 570 V CB 1.423 33.275 31.823 0.047 0.000 0.988 570 V HN 0.815 nan 8.190 nan 0.000 0.440 571 K N 5.982 126.401 120.400 0.031 0.000 2.601 571 K HA 0.544 4.863 4.320 -0.001 0.000 0.249 571 K C -1.825 174.798 176.600 0.038 0.000 0.966 571 K CA -0.622 55.684 56.287 0.033 0.000 0.827 571 K CB 1.489 34.003 32.500 0.023 0.000 1.178 571 K HN 0.667 nan 8.250 nan 0.000 0.437 572 L N 3.983 125.242 121.223 0.059 0.000 2.289 572 L HA 0.317 4.656 4.340 -0.001 0.000 0.285 572 L C 0.216 177.119 176.870 0.055 0.000 1.049 572 L CA -0.716 54.167 54.840 0.073 0.000 0.804 572 L CB 1.383 43.521 42.059 0.131 0.000 1.195 572 L HN 0.485 nan 8.230 nan 0.000 0.428 573 Q N 3.238 123.063 119.800 0.041 0.000 2.306 573 Q HA 0.369 4.709 4.340 -0.001 0.000 0.241 573 Q C -2.213 173.812 176.000 0.041 0.000 0.948 573 Q CA -2.251 53.571 55.803 0.032 0.000 0.886 573 Q CB 0.265 29.013 28.738 0.015 0.000 1.227 573 Q HN 0.276 nan 8.270 nan 0.000 0.457 574 P HA 0.037 nan 4.420 nan 0.000 0.264 574 P C -2.196 175.125 177.300 0.034 0.000 1.183 574 P CA -0.501 62.623 63.100 0.040 0.000 0.763 574 P CB -0.193 31.525 31.700 0.031 0.000 0.807 575 P HA 0.053 nan 4.420 nan 0.000 0.277 575 P C 0.570 177.881 177.300 0.019 0.000 1.271 575 P CA -0.238 62.881 63.100 0.031 0.000 0.795 575 P CB 0.600 32.328 31.700 0.047 0.000 1.101 576 S N -1.072 114.634 115.700 0.009 0.000 2.453 576 S HA 0.196 4.665 4.470 -0.001 0.000 0.231 576 S C 1.064 175.670 174.600 0.011 0.000 1.005 576 S CA 0.672 58.874 58.200 0.004 0.000 0.949 576 S CB -0.770 62.426 63.200 -0.006 0.000 0.774 576 S HN 0.855 nan 8.310 nan 0.000 0.510 577 G N -1.392 107.419 108.800 0.019 0.000 2.548 577 G HA2 0.497 4.457 3.960 -0.001 0.000 0.301 577 G HA3 0.497 4.457 3.960 -0.001 0.000 0.301 577 G C -0.529 174.391 174.900 0.034 0.000 1.349 577 G CA -0.017 45.096 45.100 0.023 0.000 0.792 577 G HN -0.037 nan 8.290 nan 0.000 0.481 578 T N -0.503 114.071 114.554 0.032 0.000 3.192 578 T HA 0.400 4.750 4.350 -0.001 0.000 0.295 578 T C -0.245 174.468 174.700 0.022 0.000 0.947 578 T CA 0.259 62.383 62.100 0.041 0.000 0.916 578 T CB 0.220 69.114 68.868 0.043 0.000 1.169 578 T HN 0.414 nan 8.240 nan 0.000 0.540 579 E N 0.712 120.916 120.200 0.007 0.000 2.343 579 E HA 0.635 4.984 4.350 -0.001 0.000 0.278 579 E C -1.751 174.837 176.600 -0.019 0.000 0.910 579 E CA -0.481 55.911 56.400 -0.014 0.000 0.757 579 E CB 1.856 31.556 29.700 -0.001 0.000 1.218 579 E HN 0.115 nan 8.360 nan 0.000 0.435 580 L N 4.382 125.575 121.223 -0.049 0.000 2.385 580 L HA 0.611 4.951 4.340 -0.001 0.000 0.273 580 L C -2.252 174.610 176.870 -0.015 0.000 0.990 580 L CA -2.133 52.691 54.840 -0.027 0.000 0.821 580 L CB 1.887 43.919 42.059 -0.045 0.000 1.279 580 L HN 0.422 nan 8.230 nan 0.000 0.412 581 P HA 0.134 nan 4.420 nan 0.000 0.273 581 P C -0.591 176.737 177.300 0.047 0.000 1.250 581 P CA -0.467 62.647 63.100 0.023 0.000 0.793 581 P CB 0.604 32.319 31.700 0.024 0.000 1.011 582 A N 1.214 124.060 122.820 0.043 0.000 2.498 582 A HA 0.156 4.475 4.320 -0.001 0.000 0.239 582 A C -0.004 177.647 177.584 0.112 0.000 1.068 582 A CA -0.257 51.823 52.037 0.072 0.000 0.766 582 A CB -0.834 18.193 19.000 0.045 0.000 1.003 582 A HN 0.566 nan 8.150 nan 0.000 0.497 583 F N 2.622 122.573 119.950 0.001 0.000 2.484 583 F HA 0.363 4.890 4.527 -0.000 0.000 0.360 583 F C 0.388 176.188 175.800 -0.001 0.000 1.101 583 F CA 0.096 58.098 58.000 0.003 0.000 1.251 583 F CB 0.550 39.556 39.000 0.010 0.000 1.132 583 F HN 0.638 nan 8.300 nan 0.000 0.570 584 N N 7.503 125.693 118.700 -0.849 0.000 2.519 584 N HA 0.343 5.082 4.740 -0.001 0.000 0.286 584 N C -2.313 172.616 175.510 -0.969 0.000 1.079 584 N CA -2.379 50.260 53.050 -0.684 0.000 0.878 584 N CB 1.819 40.115 38.487 -0.319 0.000 1.375 584 N HN 0.229 nan 8.380 nan 0.000 0.514 585 P HA 0.026 nan 4.420 nan 0.000 0.234 585 P C 0.820 177.958 177.300 -0.269 0.000 1.167 585 P CA 0.413 63.191 63.100 -0.536 0.000 0.763 585 P CB 0.524 32.095 31.700 -0.215 0.000 0.835 586 I N -1.156 119.254 120.570 -0.267 0.000 4.018 586 I HA 0.133 4.302 4.170 -0.001 0.000 0.337 586 I C 0.345 176.328 176.117 -0.224 0.000 1.327 586 I CA -0.398 60.788 61.300 -0.190 0.000 1.100 586 I CB 0.766 38.677 38.000 -0.149 0.000 1.025 586 I HN -0.281 nan 8.210 nan 0.000 0.396 587 V N 0.934 120.697 119.914 -0.252 0.000 2.769 587 V HA 0.407 4.526 4.120 -0.001 0.000 0.312 587 V C -0.433 175.531 176.094 -0.217 0.000 1.061 587 V CA -0.788 61.353 62.300 -0.266 0.000 0.931 587 V CB 1.359 33.081 31.823 -0.168 0.000 1.010 587 V HN 0.164 nan 8.190 nan 0.000 0.433 588 H N 5.068 124.130 119.070 -0.014 0.000 3.145 588 H HA 0.143 4.699 4.556 -0.001 0.000 0.288 588 H C -2.141 173.210 175.328 0.038 0.000 0.969 588 H CA -1.062 54.996 56.048 0.017 0.000 1.444 588 H CB -0.090 29.678 29.762 0.010 0.000 1.500 588 H HN 0.518 nan 8.280 nan 0.000 0.552 589 P HA -0.028 nan 4.420 nan 0.000 0.266 589 P C 0.087 177.469 177.300 0.136 0.000 1.193 589 P CA 0.171 63.390 63.100 0.198 0.000 0.770 589 P CB 0.678 32.533 31.700 0.258 0.000 0.836 590 S N 0.449 116.217 115.700 0.113 0.000 2.632 590 S HA 0.657 5.127 4.470 -0.001 0.000 0.267 590 S C -0.030 174.607 174.600 0.061 0.000 1.276 590 S CA -0.117 58.127 58.200 0.073 0.000 0.998 590 S CB 0.749 63.984 63.200 0.059 0.000 0.953 590 S HN 0.650 nan 8.310 nan 0.000 0.547 591 A N 1.629 124.470 122.820 0.035 0.000 2.520 591 A HA 0.641 4.960 4.320 -0.001 0.000 0.298 591 A C -1.195 176.394 177.584 0.008 0.000 1.051 591 A CA -0.677 51.372 52.037 0.020 0.000 0.690 591 A CB 0.730 19.729 19.000 -0.001 0.000 1.281 591 A HN 0.550 nan 8.150 nan 0.000 0.402 592 I N 1.743 122.319 120.570 0.011 0.000 2.428 592 I HA 0.453 4.622 4.170 -0.001 0.000 0.289 592 I C 0.460 176.560 176.117 -0.030 0.000 1.019 592 I CA 0.172 61.472 61.300 0.000 0.000 1.351 592 I CB 0.865 38.877 38.000 0.020 0.000 1.412 592 I HN 0.581 nan 8.210 nan 0.000 0.513 593 T N 6.765 121.299 114.554 -0.034 0.000 2.829 593 T HA 0.518 4.868 4.350 -0.001 0.000 0.280 593 T C -0.425 174.252 174.700 -0.038 0.000 0.999 593 T CA -0.608 61.461 62.100 -0.052 0.000 0.983 593 T CB 1.982 70.810 68.868 -0.067 0.000 0.968 593 T HN 0.574 nan 8.240 nan 0.000 0.446 594 Q N 2.235 122.007 119.800 -0.046 0.000 2.284 594 Q HA 0.544 4.883 4.340 -0.001 0.000 0.269 594 Q C -1.756 174.222 176.000 -0.036 0.000 1.026 594 Q CA -0.603 55.186 55.803 -0.024 0.000 0.831 594 Q CB 1.884 30.619 28.738 -0.004 0.000 1.322 594 Q HN 0.461 nan 8.270 nan 0.000 0.419 595 V N 4.669 124.567 119.914 -0.026 0.000 2.546 595 V HA 0.432 4.552 4.120 -0.001 0.000 0.284 595 V C -0.168 175.908 176.094 -0.030 0.000 1.050 595 V CA -0.468 61.807 62.300 -0.042 0.000 0.981 595 V CB 1.341 33.143 31.823 -0.035 0.000 0.990 595 V HN 0.731 nan 8.190 nan 0.000 0.474 596 L N 5.857 127.038 121.223 -0.070 0.000 2.362 596 L HA 0.623 4.963 4.340 -0.001 0.000 0.275 596 L C -1.503 175.321 176.870 -0.077 0.000 0.998 596 L CA -0.562 54.240 54.840 -0.063 0.000 0.820 596 L CB 1.522 43.504 42.059 -0.128 0.000 1.270 596 L HN 0.385 nan 8.230 nan 0.000 0.415 597 L N 5.725 126.923 121.223 -0.041 0.000 2.346 597 L HA 0.546 4.886 4.340 -0.001 0.000 0.274 597 L C -0.751 176.100 176.870 -0.032 0.000 1.007 597 L CA -0.543 54.270 54.840 -0.045 0.000 0.818 597 L CB 1.864 43.909 42.059 -0.022 0.000 1.284 597 L HN 0.555 nan 8.230 nan 0.000 0.424 598 L N 2.665 123.857 121.223 -0.052 0.000 2.415 598 L HA 0.569 4.909 4.340 -0.001 0.000 0.268 598 L C -0.269 176.641 176.870 0.066 0.000 0.984 598 L CA -0.320 54.510 54.840 -0.016 0.000 0.853 598 L CB 1.652 43.664 42.059 -0.079 0.000 1.215 598 L HN 0.763 nan 8.230 nan 0.000 0.419 599 A N 3.829 126.704 122.820 0.092 0.000 2.279 599 A HA 0.477 4.797 4.320 -0.001 0.000 0.306 599 A C 0.050 177.722 177.584 0.147 0.000 1.300 599 A CA -0.366 51.748 52.037 0.128 0.000 0.925 599 A CB -0.140 18.903 19.000 0.071 0.000 1.152 599 A HN 0.688 nan 8.150 nan 0.000 0.544 600 N N 3.788 122.620 118.700 0.220 0.000 2.813 600 N HA 0.305 5.044 4.740 -0.001 0.000 0.282 600 N C -1.969 173.534 175.510 -0.012 0.000 1.748 600 N CA -1.847 51.253 53.050 0.082 0.000 0.860 600 N CB 1.322 39.843 38.487 0.057 0.000 1.204 600 N HN 0.262 nan 8.380 nan 0.000 0.490 601 P HA -0.173 nan 4.420 nan 0.000 0.213 601 P C 0.135 177.401 177.300 -0.056 0.000 1.170 601 P CA 0.856 63.948 63.100 -0.012 0.000 0.893 601 P CB 0.187 31.889 31.700 0.004 0.000 0.784 602 Q N 0.992 120.761 119.800 -0.053 0.000 2.247 602 Q HA -0.029 4.310 4.340 -0.001 0.000 0.288 602 Q C 0.034 175.960 176.000 -0.123 0.000 1.079 602 Q CA 0.410 56.170 55.803 -0.073 0.000 0.932 602 Q CB 0.066 28.773 28.738 -0.053 0.000 1.133 602 Q HN 0.076 nan 8.270 nan 0.000 0.377 603 K N 4.273 124.578 120.400 -0.159 0.000 3.001 603 K HA 0.123 4.443 4.320 -0.001 0.000 0.257 603 K C -0.601 175.858 176.600 -0.235 0.000 1.290 603 K CA -0.162 55.967 56.287 -0.264 0.000 1.252 603 K CB 0.331 32.665 32.500 -0.278 0.000 1.656 603 K HN 0.540 nan 8.250 nan 0.000 0.351 604 E N 1.244 121.335 120.200 -0.181 0.000 2.342 604 E HA 0.163 4.512 4.350 -0.001 0.000 0.257 604 E C 0.194 176.712 176.600 -0.136 0.000 1.150 604 E CA -0.425 55.898 56.400 -0.129 0.000 0.926 604 E CB 0.826 30.477 29.700 -0.082 0.000 1.074 604 E HN -0.035 nan 8.360 nan 0.000 0.449 605 K N 0.747 121.098 120.400 -0.081 0.000 2.350 605 K HA 0.190 4.509 4.320 -0.001 0.000 0.279 605 K C -0.429 176.153 176.600 -0.032 0.000 1.027 605 K CA -0.307 55.953 56.287 -0.044 0.000 0.969 605 K CB 0.645 33.141 32.500 -0.006 0.000 0.954 605 K HN 0.193 nan 8.250 nan 0.000 0.474 606 V N 4.793 124.693 119.914 -0.023 0.000 2.461 606 V HA 0.256 4.375 4.120 -0.001 0.000 0.275 606 V C 0.356 176.439 176.094 -0.019 0.000 1.047 606 V CA -0.447 61.775 62.300 -0.130 0.000 0.955 606 V CB 0.546 32.094 31.823 -0.458 0.000 0.988 606 V HN 0.570 nan 8.190 nan 0.000 0.471 607 R N 4.503 125.001 120.500 -0.004 0.000 2.468 607 R HA 0.539 4.879 4.340 -0.001 0.000 0.302 607 R C -0.976 175.392 176.300 0.114 0.000 1.041 607 R CA -0.410 55.760 56.100 0.117 0.000 0.899 607 R CB 1.782 32.136 30.300 0.090 0.000 1.167 607 R HN 0.721 nan 8.270 nan 0.000 0.483 608 L N 2.744 124.120 121.223 0.256 0.000 2.307 608 L HA 0.593 4.932 4.340 -0.001 0.000 0.282 608 L C -0.720 176.318 176.870 0.280 0.000 1.051 608 L CA -0.717 54.294 54.840 0.284 0.000 0.804 608 L CB 0.895 43.262 42.059 0.512 0.000 1.197 608 L HN 0.466 nan 8.230 nan 0.000 0.431 609 R N 3.935 124.541 120.500 0.177 0.000 2.445 609 R HA 0.452 4.791 4.340 -0.001 0.000 0.308 609 R C -1.439 174.909 176.300 0.080 0.000 0.961 609 R CA -0.308 55.841 56.100 0.081 0.000 0.862 609 R CB 1.503 31.809 30.300 0.010 0.000 1.144 609 R HN 0.589 nan 8.270 nan 0.000 0.447 610 Y N -0.940 119.362 120.300 0.003 0.000 2.549 610 Y HA 0.738 5.288 4.550 -0.001 0.000 0.339 610 Y C -0.751 175.075 175.900 -0.125 0.000 1.053 610 Y CA -1.450 56.554 58.100 -0.160 0.000 1.105 610 Y CB 1.622 39.921 38.460 -0.267 0.000 1.258 610 Y HN 0.326 nan 8.280 nan 0.000 0.478 611 K N 3.366 123.763 120.400 -0.004 0.000 2.502 611 K HA 0.494 4.814 4.320 -0.001 0.000 0.254 611 K C -2.214 174.459 176.600 0.122 0.000 0.947 611 K CA -0.534 55.778 56.287 0.041 0.000 0.834 611 K CB 1.250 33.747 32.500 -0.005 0.000 1.112 611 K HN 0.940 nan 8.250 nan 0.000 0.427 612 L N 3.961 125.345 121.223 0.269 0.000 2.307 612 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 612 L C -1.078 175.947 176.870 0.259 0.000 1.023 612 L CA -0.352 54.666 54.840 0.298 0.000 0.810 612 L CB 1.896 44.130 42.059 0.292 0.000 1.231 612 L HN 0.743 nan 8.230 nan 0.000 0.423 613 T N 5.140 119.853 114.554 0.266 0.000 2.812 613 T HA 0.644 4.993 4.350 -0.001 0.000 0.282 613 T C -0.808 174.086 174.700 0.323 0.000 0.990 613 T CA -0.273 61.944 62.100 0.195 0.000 0.960 613 T CB 1.096 70.029 68.868 0.108 0.000 0.948 613 T HN 0.454 nan 8.240 nan 0.000 0.438 614 F N -0.677 119.339 119.950 0.111 0.000 2.715 614 F HA 0.860 5.386 4.527 -0.001 0.000 0.318 614 F C -0.894 174.959 175.800 0.088 0.000 1.141 614 F CA -1.115 56.917 58.000 0.054 0.000 0.950 614 F CB 1.118 40.089 39.000 -0.049 0.000 1.374 614 F HN 0.302 nan 8.300 nan 0.000 0.477 615 T N 2.806 117.477 114.554 0.196 0.000 2.841 615 T HA 0.539 4.889 4.350 -0.001 0.000 0.285 615 T C -1.184 173.631 174.700 0.191 0.000 0.991 615 T CA -0.395 61.760 62.100 0.093 0.000 0.966 615 T CB 1.274 70.161 68.868 0.032 0.000 0.962 615 T HN 0.817 nan 8.240 nan 0.000 0.438 616 M N 3.553 123.280 119.600 0.210 0.000 2.106 616 M HA 0.483 4.962 4.480 -0.001 0.000 0.288 616 M C 0.714 177.088 176.300 0.123 0.000 0.941 616 M CA 0.306 55.724 55.300 0.197 0.000 0.934 616 M CB 0.370 33.142 32.600 0.286 0.000 1.551 616 M HN 0.949 nan 8.290 nan 0.000 0.437 617 G N 4.487 113.331 108.800 0.072 0.000 2.574 617 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.301 617 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.301 617 G C 0.222 175.135 174.900 0.022 0.000 1.166 617 G CA 0.639 45.766 45.100 0.045 0.000 0.971 617 G HN 0.831 nan 8.290 nan 0.000 0.542 618 D N 0.798 121.203 120.400 0.009 0.000 2.271 618 D HA 0.111 4.751 4.640 -0.001 0.000 0.206 618 D C 1.343 177.607 176.300 -0.060 0.000 0.967 618 D CA 1.052 55.040 54.000 -0.020 0.000 0.867 618 D CB 0.159 40.947 40.800 -0.020 0.000 0.960 618 D HN 0.493 nan 8.370 nan 0.000 0.509 619 Q N 0.898 120.651 119.800 -0.079 0.000 2.235 619 Q HA 0.302 4.641 4.340 -0.001 0.000 0.250 619 Q C -1.036 174.777 176.000 -0.312 0.000 0.909 619 Q CA -0.058 55.602 55.803 -0.237 0.000 0.910 619 Q CB 1.647 30.186 28.738 -0.332 0.000 1.223 619 Q HN -0.148 nan 8.270 nan 0.000 0.432 620 T N 3.623 117.923 114.554 -0.424 0.000 2.859 620 T HA 0.480 4.830 4.350 -0.001 0.000 0.281 620 T C -1.211 173.063 174.700 -0.710 0.000 1.005 620 T CA -0.220 61.635 62.100 -0.407 0.000 1.025 620 T CB 0.336 69.070 68.868 -0.225 0.000 0.977 620 T HN 0.384 nan 8.240 nan 0.000 0.458 621 Y N 1.806 121.795 120.300 -0.518 0.000 2.364 621 Y HA 0.445 4.995 4.550 -0.001 0.000 0.340 621 Y C 0.359 176.068 175.900 -0.319 0.000 0.975 621 Y CA -1.069 56.727 58.100 -0.507 0.000 1.089 621 Y CB 1.255 39.140 38.460 -0.958 0.000 1.192 621 Y HN 0.577 nan 8.280 nan 0.000 0.454 622 N N 2.635 121.329 118.700 -0.010 0.000 2.804 622 N HA 0.201 4.940 4.740 -0.001 0.000 0.251 622 N C -1.459 174.110 175.510 0.099 0.000 1.250 622 N CA -0.620 52.447 53.050 0.029 0.000 0.820 622 N CB 0.798 39.281 38.487 -0.007 0.000 1.156 622 N HN 0.437 nan 8.380 nan 0.000 0.512 623 E N 1.631 121.934 120.200 0.171 0.000 2.191 623 E HA 0.431 4.781 4.350 -0.001 0.000 0.278 623 E C -0.257 176.431 176.600 0.146 0.000 0.972 623 E CA -0.248 56.299 56.400 0.245 0.000 0.804 623 E CB 1.978 31.951 29.700 0.455 0.000 1.110 623 E HN 0.366 nan 8.360 nan 0.000 0.394 624 M N 0.891 120.505 119.600 0.023 0.000 2.535 624 M HA 0.695 5.174 4.480 -0.001 0.000 0.314 624 M C 0.076 176.130 176.300 -0.411 0.000 1.153 624 M CA -0.757 54.403 55.300 -0.233 0.000 0.924 624 M CB 2.734 35.248 32.600 -0.143 0.000 1.710 624 M HN 0.626 nan 8.290 nan 0.000 0.451 625 G N 0.561 108.783 108.800 -0.965 0.000 2.623 625 G HA2 0.592 4.551 3.960 -0.001 0.000 0.290 625 G HA3 0.592 4.551 3.960 -0.001 0.000 0.290 625 G C -2.379 172.267 174.900 -0.423 0.000 1.437 625 G CA -0.549 44.150 45.100 -0.667 0.000 0.798 625 G HN 0.528 nan 8.290 nan 0.000 0.488 626 D N -0.326 120.051 120.400 -0.038 0.000 2.256 626 D HA 0.569 5.208 4.640 -0.001 0.000 0.246 626 D C -0.404 176.029 176.300 0.223 0.000 1.042 626 D CA -0.193 53.868 54.000 0.103 0.000 0.841 626 D CB 2.263 43.108 40.800 0.074 0.000 1.223 626 D HN 0.207 nan 8.370 nan 0.000 0.470 627 V N 2.337 122.442 119.914 0.319 0.000 2.409 627 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 627 V C -0.071 176.275 176.094 0.421 0.000 1.020 627 V CA -0.590 61.904 62.300 0.323 0.000 0.848 627 V CB 1.863 33.907 31.823 0.370 0.000 0.990 627 V HN 0.435 nan 8.190 nan 0.000 0.430 628 D N 2.263 122.829 120.400 0.276 0.000 2.469 628 D HA 0.111 4.751 4.640 -0.001 0.000 0.213 628 D C 0.697 177.153 176.300 0.260 0.000 1.135 628 D CA 0.167 54.335 54.000 0.279 0.000 0.834 628 D CB 0.952 41.848 40.800 0.159 0.000 1.009 628 D HN 0.593 nan 8.370 nan 0.000 0.507 629 Q N 0.426 120.322 119.800 0.159 0.000 2.404 629 Q HA 0.226 4.565 4.340 -0.001 0.000 0.368 629 Q C -0.634 175.338 176.000 -0.047 0.000 0.939 629 Q CA -0.340 55.498 55.803 0.057 0.000 1.099 629 Q CB 0.310 29.055 28.738 0.012 0.000 1.284 629 Q HN 0.035 nan 8.270 nan 0.000 0.421 630 F N 1.872 121.866 119.950 0.074 0.000 2.377 630 F HA 0.339 4.866 4.527 -0.001 0.000 0.328 630 F C -1.517 174.204 175.800 -0.131 0.000 1.094 630 F CA -2.547 55.387 58.000 -0.110 0.000 1.093 630 F CB 0.157 39.197 39.000 0.066 0.000 1.214 630 F HN 0.114 nan 8.300 nan 0.000 0.518 631 P HA 0.091 nan 4.420 nan 0.000 0.266 631 P C -2.681 174.808 177.300 0.314 0.000 1.195 631 P CA -1.069 62.074 63.100 0.071 0.000 0.768 631 P CB -0.218 31.474 31.700 -0.012 0.000 0.838 632 P HA 0.069 nan 4.420 nan 0.000 0.264 632 P C -1.836 175.337 177.300 -0.213 0.000 1.193 632 P CA -1.006 62.102 63.100 0.012 0.000 0.763 632 P CB -0.511 31.181 31.700 -0.014 0.000 0.810 633 P HA -0.188 nan 4.420 nan 0.000 0.217 633 P C -0.042 176.838 177.300 -0.701 0.000 1.148 633 P CA 1.507 63.821 63.100 -1.311 0.000 0.828 633 P CB -0.234 30.912 31.700 -0.924 0.000 0.783 634 E N -0.756 119.235 120.200 -0.348 0.000 2.346 634 E HA 0.145 4.495 4.350 -0.001 0.000 0.317 634 E C 0.308 176.862 176.600 -0.077 0.000 1.404 634 E CA 0.362 56.661 56.400 -0.168 0.000 1.534 634 E CB -1.165 28.466 29.700 -0.115 0.000 1.309 634 E HN 0.147 nan 8.360 nan 0.000 0.499 635 T N -2.289 112.251 114.554 -0.024 0.000 3.286 635 T HA 0.026 4.375 4.350 -0.001 0.000 0.271 635 T C 0.020 174.874 174.700 0.257 0.000 0.847 635 T CA -0.588 61.582 62.100 0.116 0.000 0.826 635 T CB -0.147 68.810 68.868 0.148 0.000 1.250 635 T HN 0.219 nan 8.240 nan 0.000 0.686 636 W N 0.000 121.293 121.300 -0.012 0.000 2.388 636 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 636 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 636 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 636 W HN 0.000 nan 8.180 nan 0.000 0.535