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_A DATA FIRST_RESID 511 DATA SEQUENCE NILPVTVYDQ HGFRILFHFA RDPLPGRSDV LVVVVSMLST APQPIRNIVF DATA SEQUENCE QSAVPKVMKV KLQPPSGTEL PAFNPIVHPS AITQVLLLAN PQKEKVRLRY DATA SEQUENCE KLTFTMGDQT YNEMGDVDQF PPPETWGSL 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 0.000 175.546 175.510 0.059 0.000 1.280 511 N CA 0.000 53.077 53.050 0.045 0.000 0.885 511 N CB 0.000 38.516 38.487 0.048 0.000 1.341 512 I N 2.678 123.298 120.570 0.083 0.000 2.396 512 I HA 0.349 4.519 4.170 0.001 0.000 0.289 512 I C -0.213 175.976 176.117 0.121 0.000 1.056 512 I CA -0.093 61.281 61.300 0.123 0.000 1.365 512 I CB 0.324 38.422 38.000 0.164 0.000 1.407 512 I HN 0.348 nan 8.210 nan 0.000 0.509 513 L N 7.695 128.981 121.223 0.105 0.000 2.334 513 L HA 0.505 4.846 4.340 0.001 0.000 0.270 513 L C -2.127 174.734 176.870 -0.016 0.000 1.018 513 L CA -1.914 52.948 54.840 0.038 0.000 0.811 513 L CB 1.418 43.480 42.059 0.006 0.000 1.271 513 L HN 0.333 nan 8.230 nan 0.000 0.443 514 P HA 0.012 nan 4.420 nan 0.000 0.266 514 P C -0.994 176.122 177.300 -0.307 0.000 1.195 514 P CA -0.132 62.711 63.100 -0.427 0.000 0.768 514 P CB 0.645 31.989 31.700 -0.593 0.000 0.838 515 V N 1.461 121.160 119.914 -0.358 0.000 2.435 515 V HA 0.436 4.557 4.120 0.001 0.000 0.290 515 V C -0.270 175.613 176.094 -0.351 0.000 1.030 515 V CA -0.258 61.890 62.300 -0.254 0.000 0.881 515 V CB 1.543 33.284 31.823 -0.137 0.000 0.983 515 V HN 0.432 nan 8.190 nan 0.000 0.445 516 T N 5.660 120.039 114.554 -0.292 0.000 2.752 516 T HA 0.286 4.637 4.350 0.001 0.000 0.295 516 T C 0.992 175.477 174.700 -0.357 0.000 0.923 516 T CA 0.027 61.940 62.100 -0.313 0.000 1.112 516 T CB 1.233 69.958 68.868 -0.237 0.000 0.884 516 T HN 0.681 nan 8.240 nan 0.000 0.525 517 V N 3.105 122.732 119.914 -0.479 0.000 2.949 517 V HA 0.196 4.316 4.120 0.001 0.000 0.245 517 V C 0.003 175.919 176.094 -0.297 0.000 1.086 517 V CA 0.545 62.530 62.300 -0.526 0.000 1.097 517 V CB -0.194 31.092 31.823 -0.895 0.000 0.762 517 V HN 0.826 nan 8.190 nan 0.000 0.470 518 Y N 0.086 120.137 120.300 -0.416 0.000 2.470 518 Y HA 0.614 5.165 4.550 0.001 0.000 0.341 518 Y C -1.684 174.038 175.900 -0.295 0.000 1.021 518 Y CA -1.195 56.728 58.100 -0.296 0.000 1.025 518 Y CB 2.117 40.390 38.460 -0.312 0.000 1.266 518 Y HN 0.045 nan 8.280 nan 0.000 0.448 519 D N 4.485 124.462 120.400 -0.705 0.000 2.411 519 D HA 0.282 4.923 4.640 0.001 0.000 0.239 519 D C -1.635 174.348 176.300 -0.528 0.000 1.307 519 D CA -0.016 53.707 54.000 -0.461 0.000 0.930 519 D CB 0.690 41.309 40.800 -0.302 0.000 1.395 519 D HN 0.718 nan 8.370 nan 0.000 0.536 520 Q N 1.108 120.637 119.800 -0.451 0.000 2.391 520 Q HA 0.356 4.697 4.340 0.001 0.000 0.279 520 Q C -0.135 175.817 176.000 -0.080 0.000 1.028 520 Q CA -0.785 54.784 55.803 -0.390 0.000 0.836 520 Q CB 1.950 30.365 28.738 -0.538 0.000 1.414 520 Q HN 0.364 nan 8.270 nan 0.000 0.397 521 H N 0.277 119.357 119.070 0.018 0.000 3.366 521 H HA -0.260 4.296 4.556 0.001 0.000 0.233 521 H C 0.805 176.147 175.328 0.022 0.000 1.102 521 H CA 1.533 57.602 56.048 0.036 0.000 1.184 521 H CB -1.269 28.526 29.762 0.055 0.000 1.216 521 H HN 1.135 nan 8.280 nan 0.000 0.317 522 G N 0.138 108.979 108.800 0.068 0.000 2.176 522 G HA2 -0.292 3.669 3.960 0.001 0.000 0.232 522 G HA3 -0.292 3.669 3.960 0.001 0.000 0.232 522 G C 0.082 175.036 174.900 0.091 0.000 0.986 522 G CA 0.155 45.271 45.100 0.026 0.000 0.643 522 G HN 0.562 nan 8.290 nan 0.000 0.522 523 F N 2.786 122.718 119.950 -0.030 0.000 2.404 523 F HA 0.687 5.214 4.527 0.001 0.000 0.358 523 F C 0.569 176.382 175.800 0.022 0.000 1.120 523 F CA -1.086 56.880 58.000 -0.056 0.000 1.144 523 F CB 0.486 39.389 39.000 -0.161 0.000 1.133 523 F HN -0.073 nan 8.300 nan 0.000 0.495 524 R N 7.947 128.313 120.500 -0.223 0.000 2.439 524 R HA 0.493 4.834 4.340 0.001 0.000 0.310 524 R C -1.236 174.788 176.300 -0.461 0.000 0.955 524 R CA -0.830 55.093 56.100 -0.295 0.000 0.853 524 R CB 2.291 32.483 30.300 -0.179 0.000 1.171 524 R HN 0.690 nan 8.270 nan 0.000 0.449 525 I N 4.715 124.993 120.570 -0.487 0.000 2.355 525 I HA 0.276 4.447 4.170 0.001 0.000 0.288 525 I C -0.770 175.095 176.117 -0.419 0.000 0.999 525 I CA -0.833 60.161 61.300 -0.510 0.000 1.163 525 I CB 1.298 38.885 38.000 -0.689 0.000 1.316 525 I HN 0.217 nan 8.210 nan 0.000 0.454 526 L N 6.513 127.552 121.223 -0.306 0.000 2.334 526 L HA 0.526 4.866 4.340 0.001 0.000 0.273 526 L C -0.687 176.082 176.870 -0.168 0.000 1.013 526 L CA -0.305 54.337 54.840 -0.329 0.000 0.816 526 L CB 1.376 43.231 42.059 -0.340 0.000 1.278 526 L HN 0.235 nan 8.230 nan 0.000 0.431 527 F N 2.386 122.030 119.950 -0.509 0.000 2.404 527 F HA 0.365 4.893 4.527 0.002 0.000 0.354 527 F C 0.460 175.698 175.800 -0.937 0.000 1.122 527 F CA -0.809 56.851 58.000 -0.567 0.000 1.080 527 F CB 0.386 39.072 39.000 -0.523 0.000 1.131 527 F HN 0.329 nan 8.300 nan 0.000 0.471 528 H N 4.816 123.637 119.070 -0.416 0.000 2.519 528 H HA 0.275 4.832 4.556 0.001 0.000 0.316 528 H C -0.654 174.400 175.328 -0.457 0.000 1.065 528 H CA -0.336 55.444 56.048 -0.446 0.000 1.264 528 H CB 1.061 30.693 29.762 -0.217 0.000 1.413 528 H HN 0.373 nan 8.280 nan 0.000 0.465 529 F N 1.533 121.508 119.950 0.042 0.000 2.385 529 F HA 0.544 5.071 4.527 0.001 0.000 0.336 529 F C 0.637 176.414 175.800 -0.038 0.000 1.100 529 F CA -0.548 57.432 58.000 -0.033 0.000 1.116 529 F CB 1.344 40.315 39.000 -0.049 0.000 1.166 529 F HN 0.526 nan 8.300 nan 0.000 0.511 530 A N 2.905 125.783 122.820 0.097 0.000 2.602 530 A HA 0.892 5.213 4.320 0.001 0.000 0.290 530 A C -1.210 176.345 177.584 -0.047 0.000 1.114 530 A CA -1.195 50.856 52.037 0.023 0.000 0.683 530 A CB 1.757 20.761 19.000 0.006 0.000 1.281 530 A HN 0.831 nan 8.150 nan 0.000 0.416 531 R N 0.380 120.860 120.500 -0.033 0.000 2.873 531 R HA 0.641 4.982 4.340 0.001 0.000 0.264 531 R C -0.964 175.323 176.300 -0.022 0.000 1.026 531 R CA -0.566 55.508 56.100 -0.043 0.000 1.002 531 R CB 0.478 30.768 30.300 -0.017 0.000 1.174 531 R HN 0.682 nan 8.270 nan 0.000 0.488 532 D N 1.468 121.856 120.400 -0.020 0.000 2.488 532 D HA -0.031 4.609 4.640 0.001 0.000 0.238 532 D C -1.382 174.916 176.300 -0.003 0.000 1.138 532 D CA -1.323 52.671 54.000 -0.011 0.000 0.873 532 D CB 0.505 41.300 40.800 -0.007 0.000 1.183 532 D HN 0.438 nan 8.370 nan 0.000 0.458 533 P HA 0.007 nan 4.420 nan 0.000 0.233 533 P C 0.380 177.682 177.300 0.003 0.000 1.167 533 P CA 0.333 63.433 63.100 -0.001 0.000 0.770 533 P CB 0.369 32.066 31.700 -0.005 0.000 0.837 534 L N 1.222 122.447 121.223 0.003 0.000 2.325 534 L HA 0.361 4.702 4.340 0.001 0.000 0.279 534 L C -2.019 174.857 176.870 0.010 0.000 1.054 534 L CA -2.645 52.198 54.840 0.005 0.000 0.804 534 L CB 0.645 42.706 42.059 0.003 0.000 1.200 534 L HN -0.330 nan 8.230 nan 0.000 0.436 535 P HA -0.017 nan 4.420 nan 0.000 0.248 535 P C 0.005 177.316 177.300 0.018 0.000 1.254 535 P CA 0.303 63.413 63.100 0.016 0.000 1.252 535 P CB 0.074 31.783 31.700 0.015 0.000 1.465 536 G N 2.505 111.318 108.800 0.022 0.000 2.990 536 G HA2 0.477 4.438 3.960 0.001 0.000 0.208 536 G HA3 0.477 4.438 3.960 0.001 0.000 0.208 536 G C -0.683 174.238 174.900 0.036 0.000 1.334 536 G CA -0.845 44.270 45.100 0.024 0.000 1.024 536 G HN 0.202 nan 8.290 nan 0.000 0.574 537 R N -0.258 120.267 120.500 0.042 0.000 2.390 537 R HA 0.358 4.699 4.340 0.001 0.000 0.291 537 R C 0.715 177.074 176.300 0.097 0.000 1.070 537 R CA -0.002 56.134 56.100 0.060 0.000 1.014 537 R CB 1.297 31.630 30.300 0.056 0.000 1.007 537 R HN 0.394 nan 8.270 nan 0.000 0.466 538 S N 2.074 117.842 115.700 0.113 0.000 2.763 538 S HA -0.028 4.442 4.470 0.001 0.000 0.237 538 S C 0.361 175.109 174.600 0.247 0.000 0.966 538 S CA 0.109 58.419 58.200 0.185 0.000 1.017 538 S CB -0.168 63.109 63.200 0.128 0.000 0.780 538 S HN 0.735 nan 8.310 nan 0.000 0.476 539 D N -0.231 120.315 120.400 0.244 0.000 2.469 539 D HA 0.095 4.735 4.640 0.001 0.000 0.215 539 D C 0.070 176.601 176.300 0.385 0.000 1.154 539 D CA -0.124 54.032 54.000 0.261 0.000 0.832 539 D CB 0.472 41.334 40.800 0.103 0.000 1.008 539 D HN 0.289 nan 8.370 nan 0.000 0.506 540 V N 1.452 121.562 119.914 0.328 0.000 2.588 540 V HA 0.481 4.602 4.120 0.001 0.000 0.304 540 V C -1.546 174.418 176.094 -0.216 0.000 1.042 540 V CA -0.918 61.448 62.300 0.109 0.000 0.877 540 V CB 2.125 33.974 31.823 0.042 0.000 0.996 540 V HN 0.149 nan 8.190 nan 0.000 0.425 541 L N 7.150 128.113 121.223 -0.434 0.000 2.307 541 L HA 0.667 5.008 4.340 0.001 0.000 0.284 541 L C -0.566 176.129 176.870 -0.292 0.000 1.023 541 L CA 0.046 54.463 54.840 -0.705 0.000 0.810 541 L CB 1.887 43.278 42.059 -1.114 0.000 1.231 541 L HN 0.500 nan 8.230 nan 0.000 0.423 542 V N 6.300 126.090 119.914 -0.205 0.000 2.368 542 V HA 0.302 4.423 4.120 0.001 0.000 0.266 542 V C -0.213 175.857 176.094 -0.040 0.000 1.045 542 V CA -0.546 61.697 62.300 -0.095 0.000 0.899 542 V CB 1.190 32.973 31.823 -0.068 0.000 1.006 542 V HN 0.514 nan 8.190 nan 0.000 0.470 543 V N 6.417 126.306 119.914 -0.041 0.000 2.333 543 V HA 0.323 4.443 4.120 0.001 0.000 0.274 543 V C 0.046 176.071 176.094 -0.115 0.000 1.028 543 V CA -0.535 61.731 62.300 -0.057 0.000 0.851 543 V CB 1.555 33.306 31.823 -0.120 0.000 1.000 543 V HN 0.596 nan 8.190 nan 0.000 0.456 544 V N 6.020 125.883 119.914 -0.084 0.000 2.364 544 V HA 0.310 4.431 4.120 0.001 0.000 0.272 544 V C 0.142 176.232 176.094 -0.007 0.000 1.036 544 V CA -0.567 61.702 62.300 -0.052 0.000 0.880 544 V CB 1.503 33.296 31.823 -0.050 0.000 0.991 544 V HN 0.598 nan 8.190 nan 0.000 0.460 545 V N 5.193 125.095 119.914 -0.021 0.000 2.368 545 V HA 0.360 4.481 4.120 0.001 0.000 0.266 545 V C 0.578 176.672 176.094 -0.001 0.000 1.045 545 V CA -0.158 62.162 62.300 0.032 0.000 0.899 545 V CB 1.324 33.151 31.823 0.008 0.000 1.006 545 V HN 1.006 nan 8.190 nan 0.000 0.470 546 S N 6.165 121.884 115.700 0.031 0.000 2.462 546 S HA 0.808 5.278 4.470 0.001 0.000 0.294 546 S C -0.656 173.886 174.600 -0.096 0.000 1.144 546 S CA -0.845 57.344 58.200 -0.019 0.000 1.088 546 S CB 1.332 64.547 63.200 0.025 0.000 1.009 546 S HN 0.586 nan 8.310 nan 0.000 0.484 547 M N 3.693 123.242 119.600 -0.085 0.000 2.093 547 M HA 0.461 4.942 4.480 0.001 0.000 0.297 547 M C -1.524 174.789 176.300 0.021 0.000 0.938 547 M CA -0.542 54.699 55.300 -0.097 0.000 0.920 547 M CB 1.469 34.052 32.600 -0.028 0.000 1.517 547 M HN 0.599 nan 8.290 nan 0.000 0.427 548 L N 2.032 123.262 121.223 0.010 0.000 2.362 548 L HA 0.664 5.005 4.340 0.001 0.000 0.275 548 L C -0.561 176.379 176.870 0.117 0.000 0.998 548 L CA 0.037 54.908 54.840 0.051 0.000 0.820 548 L CB 2.208 44.265 42.059 -0.004 0.000 1.270 548 L HN 0.710 nan 8.230 nan 0.000 0.415 549 S N 1.625 117.398 115.700 0.123 0.000 2.454 549 S HA 0.566 5.037 4.470 0.001 0.000 0.306 549 S C 0.187 174.800 174.600 0.022 0.000 1.100 549 S CA -0.351 57.914 58.200 0.107 0.000 1.087 549 S CB 1.243 64.474 63.200 0.051 0.000 1.019 549 S HN 0.728 nan 8.310 nan 0.000 0.480 550 T N 3.302 117.803 114.554 -0.089 0.000 3.132 550 T HA 0.391 4.742 4.350 0.001 0.000 0.274 550 T C 0.518 175.162 174.700 -0.093 0.000 1.011 550 T CA -0.010 61.888 62.100 -0.336 0.000 0.899 550 T CB 0.122 68.618 68.868 -0.619 0.000 1.089 550 T HN 0.757 nan 8.240 nan 0.000 0.543 551 A N 3.048 125.884 122.820 0.026 0.000 2.445 551 A HA 0.404 4.725 4.320 0.001 0.000 0.242 551 A C -0.919 176.732 177.584 0.112 0.000 1.075 551 A CA -1.047 51.028 52.037 0.062 0.000 0.777 551 A CB 0.324 19.343 19.000 0.032 0.000 1.013 551 A HN 0.104 nan 8.150 nan 0.000 0.493 552 P HA -0.016 nan 4.420 nan 0.000 0.241 552 P C -0.045 177.290 177.300 0.058 0.000 1.191 552 P CA 0.905 64.066 63.100 0.100 0.000 0.771 552 P CB 0.305 32.056 31.700 0.084 0.000 0.929 553 Q N 0.313 120.134 119.800 0.036 0.000 2.348 553 Q HA 0.478 4.818 4.340 0.001 0.000 0.271 553 Q C -2.663 173.328 176.000 -0.016 0.000 1.067 553 Q CA -2.758 53.053 55.803 0.013 0.000 0.839 553 Q CB 1.067 29.813 28.738 0.013 0.000 1.354 553 Q HN -0.042 nan 8.270 nan 0.000 0.447 554 P HA 0.020 nan 4.420 nan 0.000 0.268 554 P C -0.889 176.355 177.300 -0.094 0.000 1.205 554 P CA 0.129 63.200 63.100 -0.048 0.000 0.771 554 P CB 0.464 32.148 31.700 -0.027 0.000 0.858 555 I N 3.721 124.180 120.570 -0.185 0.000 2.321 555 I HA 0.373 4.544 4.170 0.001 0.000 0.291 555 I C 0.908 176.926 176.117 -0.165 0.000 0.998 555 I CA -0.162 60.958 61.300 -0.301 0.000 1.227 555 I CB 0.592 38.127 38.000 -0.774 0.000 1.368 555 I HN 0.337 nan 8.210 nan 0.000 0.466 556 R N 4.522 124.993 120.500 -0.048 0.000 2.912 556 R HA 0.443 4.784 4.340 0.001 0.000 0.262 556 R C -0.122 176.213 176.300 0.058 0.000 1.057 556 R CA -0.999 55.101 56.100 0.000 0.000 0.981 556 R CB 1.178 31.487 30.300 0.016 0.000 1.201 556 R HN 0.537 nan 8.270 nan 0.000 0.484 557 N N 0.724 119.457 118.700 0.055 0.000 2.714 557 N HA -0.203 4.537 4.740 0.001 0.000 0.252 557 N C -0.639 174.946 175.510 0.125 0.000 1.014 557 N CA 0.830 53.927 53.050 0.079 0.000 0.735 557 N CB -1.309 37.221 38.487 0.072 0.000 0.924 557 N HN 0.500 nan 8.380 nan 0.000 0.540 558 I N 0.656 121.298 120.570 0.119 0.000 2.505 558 I HA 0.029 4.200 4.170 0.001 0.000 0.287 558 I C 0.612 176.847 176.117 0.197 0.000 1.104 558 I CA 0.043 61.452 61.300 0.182 0.000 1.387 558 I CB 0.640 38.726 38.000 0.143 0.000 1.404 558 I HN -0.165 nan 8.210 nan 0.000 0.528 559 V N 8.135 128.192 119.914 0.239 0.000 2.407 559 V HA 0.330 4.451 4.120 0.001 0.000 0.291 559 V C -0.711 175.570 176.094 0.312 0.000 1.018 559 V CA -0.598 61.832 62.300 0.217 0.000 0.842 559 V CB 1.524 33.435 31.823 0.148 0.000 0.996 559 V HN 0.445 nan 8.190 nan 0.000 0.426 560 F N 5.007 125.045 119.950 0.147 0.000 2.513 560 F HA 0.594 5.121 4.527 0.001 0.000 0.358 560 F C 0.004 175.900 175.800 0.161 0.000 1.118 560 F CA -0.232 57.871 58.000 0.171 0.000 1.037 560 F CB 1.361 40.454 39.000 0.156 0.000 1.276 560 F HN 0.496 nan 8.300 nan 0.000 0.446 561 Q N 2.955 122.610 119.800 -0.241 0.000 2.257 561 Q HA 0.723 5.064 4.340 0.001 0.000 0.262 561 Q C -0.927 174.899 176.000 -0.290 0.000 0.997 561 Q CA -1.101 54.604 55.803 -0.164 0.000 0.873 561 Q CB 2.324 31.023 28.738 -0.064 0.000 1.312 561 Q HN 0.549 nan 8.270 nan 0.000 0.450 562 S N 0.168 115.803 115.700 -0.108 0.000 2.548 562 S HA 0.866 5.336 4.470 0.001 0.000 0.286 562 S C -1.481 173.130 174.600 0.018 0.000 1.098 562 S CA -0.761 57.426 58.200 -0.021 0.000 0.930 562 S CB 1.861 65.107 63.200 0.077 0.000 1.070 562 S HN 0.668 nan 8.310 nan 0.000 0.480 563 A N 1.455 124.300 122.820 0.043 0.000 2.449 563 A HA 0.894 5.214 4.320 0.001 0.000 0.302 563 A C -0.811 176.803 177.584 0.049 0.000 1.048 563 A CA -0.832 51.225 52.037 0.032 0.000 0.708 563 A CB 1.279 20.288 19.000 0.015 0.000 1.274 563 A HN 1.356 nan 8.150 nan 0.000 0.410 564 V N -0.711 119.218 119.914 0.025 0.000 3.007 564 V HA 0.847 4.968 4.120 0.001 0.000 0.311 564 V C -2.995 173.100 176.094 0.002 0.000 1.120 564 V CA -2.375 59.932 62.300 0.011 0.000 0.980 564 V CB 1.098 32.907 31.823 -0.023 0.000 1.033 564 V HN 0.701 nan 8.190 nan 0.000 0.429 565 P HA 0.096 nan 4.420 nan 0.000 0.268 565 P C 0.539 177.836 177.300 -0.005 0.000 1.189 565 P CA 0.010 63.109 63.100 -0.002 0.000 0.771 565 P CB 0.411 32.107 31.700 -0.007 0.000 0.822 566 K N 1.240 121.638 120.400 -0.003 0.000 2.209 566 K HA -0.064 4.256 4.320 0.001 0.000 0.204 566 K C 1.518 178.115 176.600 -0.005 0.000 1.048 566 K CA 1.322 57.607 56.287 -0.003 0.000 0.940 566 K CB -0.823 31.675 32.500 -0.002 0.000 0.729 566 K HN 0.425 nan 8.250 nan 0.000 0.451 567 V N -0.223 119.687 119.914 -0.008 0.000 3.444 567 V HA 0.029 4.149 4.120 0.001 0.000 0.271 567 V C 0.971 177.059 176.094 -0.010 0.000 1.188 567 V CA 0.325 62.619 62.300 -0.010 0.000 1.168 567 V CB -1.337 30.477 31.823 -0.015 0.000 0.810 567 V HN 0.199 nan 8.190 nan 0.000 0.500 568 M N -1.331 118.264 119.600 -0.009 0.000 2.446 568 M HA 0.663 5.144 4.480 0.001 0.000 0.294 568 M C -0.996 175.303 176.300 -0.003 0.000 1.158 568 M CA -0.909 54.389 55.300 -0.004 0.000 0.899 568 M CB 2.372 34.966 32.600 -0.010 0.000 1.687 568 M HN -0.283 nan 8.290 nan 0.000 0.455 569 K N 2.062 122.464 120.400 0.004 0.000 2.234 569 K HA 0.303 4.623 4.320 0.001 0.000 0.282 569 K C 1.054 177.654 176.600 0.000 0.000 1.039 569 K CA -0.238 56.050 56.287 0.003 0.000 0.928 569 K CB 2.280 34.784 32.500 0.007 0.000 1.039 569 K HN 0.782 nan 8.250 nan 0.000 0.470 570 V N 0.694 120.608 119.914 0.000 0.000 2.237 570 V HA -0.161 3.960 4.120 0.001 0.000 0.245 570 V C 0.775 176.870 176.094 0.001 0.000 1.046 570 V CA 0.936 63.236 62.300 -0.000 0.000 1.007 570 V CB -0.819 31.010 31.823 0.009 0.000 0.638 570 V HN 0.887 nan 8.190 nan 0.000 0.445 571 K N 0.317 120.720 120.400 0.005 0.000 3.393 571 K HA -0.185 4.135 4.320 0.001 0.000 0.272 571 K C -0.569 176.036 176.600 0.009 0.000 1.004 571 K CA 0.416 56.707 56.287 0.006 0.000 0.764 571 K CB -2.292 30.209 32.500 0.002 0.000 1.373 571 K HN 0.717 nan 8.250 nan 0.000 0.458 572 L N 1.755 122.989 121.223 0.018 0.000 2.397 572 L HA 0.271 4.611 4.340 0.001 0.000 0.271 572 L C 1.104 177.991 176.870 0.028 0.000 1.148 572 L CA -0.183 54.674 54.840 0.029 0.000 0.825 572 L CB 0.857 42.942 42.059 0.043 0.000 1.117 572 L HN 0.332 nan 8.230 nan 0.000 0.456 573 Q N 2.755 122.574 119.800 0.031 0.000 2.351 573 Q HA 0.487 4.828 4.340 0.001 0.000 0.273 573 Q C -2.422 173.604 176.000 0.044 0.000 1.077 573 Q CA -2.037 53.783 55.803 0.029 0.000 0.843 573 Q CB 1.363 30.112 28.738 0.019 0.000 1.367 573 Q HN 0.359 nan 8.270 nan 0.000 0.449 574 P HA 0.065 nan 4.420 nan 0.000 0.268 574 P C -2.404 174.927 177.300 0.051 0.000 1.205 574 P CA -0.835 62.295 63.100 0.049 0.000 0.771 574 P CB -0.177 31.546 31.700 0.038 0.000 0.858 575 P HA -0.002 nan 4.420 nan 0.000 0.272 575 P C 0.779 178.105 177.300 0.043 0.000 1.223 575 P CA -0.055 63.082 63.100 0.062 0.000 0.784 575 P CB 0.653 32.407 31.700 0.089 0.000 0.923 576 S N 1.062 116.780 115.700 0.030 0.000 2.440 576 S HA 0.032 4.502 4.470 0.001 0.000 0.238 576 S C 1.038 175.653 174.600 0.025 0.000 1.010 576 S CA 0.917 59.130 58.200 0.021 0.000 0.972 576 S CB -0.797 62.409 63.200 0.011 0.000 0.774 576 S HN 0.840 nan 8.310 nan 0.000 0.501 577 G N -1.902 106.919 108.800 0.035 0.000 2.554 577 G HA2 0.504 4.464 3.960 0.001 0.000 0.306 577 G HA3 0.504 4.464 3.960 0.001 0.000 0.306 577 G C -0.344 174.585 174.900 0.049 0.000 1.320 577 G CA 0.184 45.305 45.100 0.035 0.000 0.800 577 G HN 0.003 nan 8.290 nan 0.000 0.481 578 T N -0.228 114.351 114.554 0.041 0.000 3.131 578 T HA 0.288 4.638 4.350 0.001 0.000 0.283 578 T C -0.181 174.533 174.700 0.024 0.000 0.906 578 T CA 0.666 62.795 62.100 0.049 0.000 0.882 578 T CB -0.015 68.882 68.868 0.049 0.000 1.208 578 T HN 0.726 nan 8.240 nan 0.000 0.561 579 E N 0.848 121.049 120.200 0.002 0.000 2.390 579 E HA 0.621 4.972 4.350 0.001 0.000 0.277 579 E C -1.740 174.834 176.600 -0.043 0.000 0.939 579 E CA -0.969 55.411 56.400 -0.032 0.000 0.769 579 E CB 1.863 31.553 29.700 -0.017 0.000 1.251 579 E HN 0.096 nan 8.360 nan 0.000 0.450 580 L N 1.666 122.836 121.223 -0.088 0.000 2.410 580 L HA 0.495 4.836 4.340 0.001 0.000 0.270 580 L C -2.530 174.307 176.870 -0.055 0.000 0.983 580 L CA -2.223 52.578 54.840 -0.065 0.000 0.822 580 L CB 2.272 44.275 42.059 -0.092 0.000 1.285 580 L HN 0.412 nan 8.230 nan 0.000 0.409 581 P HA 0.153 nan 4.420 nan 0.000 0.274 581 P C -0.679 176.628 177.300 0.012 0.000 1.246 581 P CA -0.465 62.631 63.100 -0.007 0.000 0.795 581 P CB 0.630 32.330 31.700 0.001 0.000 1.006 582 A N 2.006 124.832 122.820 0.010 0.000 2.546 582 A HA 0.119 4.440 4.320 0.001 0.000 0.243 582 A C -0.109 177.516 177.584 0.068 0.000 1.063 582 A CA -0.025 52.035 52.037 0.039 0.000 0.757 582 A CB -1.038 17.972 19.000 0.017 0.000 0.991 582 A HN 0.557 nan 8.150 nan 0.000 0.503 583 F N 3.393 123.333 119.950 -0.016 0.000 2.495 583 F HA 0.400 4.928 4.527 0.001 0.000 0.365 583 F C 0.337 176.131 175.800 -0.011 0.000 1.090 583 F CA 0.206 58.201 58.000 -0.009 0.000 1.235 583 F CB 0.530 39.530 39.000 -0.000 0.000 1.119 583 F HN 0.731 nan 8.300 nan 0.000 0.562 584 N N 6.383 124.534 118.700 -0.916 0.000 2.260 584 N HA 0.459 5.200 4.740 0.001 0.000 0.293 584 N C -2.604 172.295 175.510 -1.019 0.000 1.058 584 N CA -2.078 50.544 53.050 -0.713 0.000 0.824 584 N CB 2.390 40.678 38.487 -0.331 0.000 1.551 584 N HN 0.153 nan 8.380 nan 0.000 0.475 585 P HA -0.074 nan 4.420 nan 0.000 0.219 585 P C 1.171 178.323 177.300 -0.248 0.000 1.146 585 P CA 0.612 63.498 63.100 -0.358 0.000 0.808 585 P CB 0.208 31.847 31.700 -0.101 0.000 0.779 586 I N -1.074 119.349 120.570 -0.244 0.000 2.315 586 I HA -0.073 4.098 4.170 0.001 0.000 0.248 586 I C 1.530 177.499 176.117 -0.247 0.000 1.117 586 I CA 0.931 62.115 61.300 -0.192 0.000 1.404 586 I CB -1.366 36.536 38.000 -0.163 0.000 1.071 586 I HN -0.112 nan 8.210 nan 0.000 0.419 587 V N -1.560 118.166 119.914 -0.312 0.000 3.267 587 V HA 0.413 4.533 4.120 0.001 0.000 0.317 587 V C 0.219 176.138 176.094 -0.293 0.000 1.131 587 V CA -0.908 61.172 62.300 -0.367 0.000 1.031 587 V CB 1.084 32.743 31.823 -0.273 0.000 1.159 587 V HN 0.151 nan 8.190 nan 0.000 0.454 588 H N 1.940 120.984 119.070 -0.044 0.000 2.767 588 H HA 0.394 4.951 4.556 0.001 0.000 0.316 588 H C -2.227 173.125 175.328 0.039 0.000 1.059 588 H CA -1.694 54.358 56.048 0.006 0.000 1.461 588 H CB 0.325 30.090 29.762 0.005 0.000 1.475 588 H HN 0.613 nan 8.280 nan 0.000 0.531 589 P HA 0.050 nan 4.420 nan 0.000 0.271 589 P C -0.162 177.231 177.300 0.155 0.000 1.216 589 P CA -0.213 63.038 63.100 0.252 0.000 0.771 589 P CB 0.885 32.764 31.700 0.299 0.000 0.864 590 S N 0.905 116.676 115.700 0.119 0.000 2.632 590 S HA 0.687 5.157 4.470 0.001 0.000 0.271 590 S C 0.053 174.689 174.600 0.059 0.000 1.260 590 S CA -0.350 57.894 58.200 0.074 0.000 1.010 590 S CB 1.091 64.323 63.200 0.054 0.000 0.965 590 S HN 0.734 nan 8.310 nan 0.000 0.534 591 A N 1.730 124.571 122.820 0.036 0.000 2.486 591 A HA 0.693 5.014 4.320 0.001 0.000 0.300 591 A C -1.069 176.525 177.584 0.018 0.000 1.048 591 A CA -0.667 51.385 52.037 0.025 0.000 0.696 591 A CB 0.785 19.787 19.000 0.004 0.000 1.278 591 A HN 0.607 nan 8.150 nan 0.000 0.405 592 I N 1.887 122.471 120.570 0.023 0.000 2.353 592 I HA 0.439 4.610 4.170 0.001 0.000 0.293 592 I C 0.303 176.417 176.117 -0.004 0.000 0.992 592 I CA 0.124 61.435 61.300 0.018 0.000 1.268 592 I CB 1.090 39.114 38.000 0.039 0.000 1.387 592 I HN 0.592 nan 8.210 nan 0.000 0.478 593 T N 6.334 120.884 114.554 -0.006 0.000 2.888 593 T HA 0.515 4.866 4.350 0.001 0.000 0.284 593 T C -0.425 174.275 174.700 -0.001 0.000 1.017 593 T CA -0.603 61.487 62.100 -0.018 0.000 1.022 593 T CB 2.263 71.113 68.868 -0.030 0.000 1.013 593 T HN 0.569 nan 8.240 nan 0.000 0.465 594 Q N 1.648 121.447 119.800 -0.001 0.000 2.309 594 Q HA 0.588 4.929 4.340 0.001 0.000 0.273 594 Q C -2.039 173.961 176.000 0.000 0.000 1.040 594 Q CA -0.618 55.197 55.803 0.020 0.000 0.834 594 Q CB 1.901 30.679 28.738 0.066 0.000 1.345 594 Q HN 0.463 nan 8.270 nan 0.000 0.414 595 V N 5.148 125.061 119.914 -0.001 0.000 2.417 595 V HA 0.488 4.609 4.120 0.001 0.000 0.291 595 V C -0.431 175.653 176.094 -0.016 0.000 1.024 595 V CA -0.568 61.720 62.300 -0.021 0.000 0.861 595 V CB 1.309 33.119 31.823 -0.021 0.000 0.985 595 V HN 0.650 nan 8.190 nan 0.000 0.436 596 L N 5.842 127.040 121.223 -0.042 0.000 2.329 596 L HA 0.656 4.997 4.340 0.001 0.000 0.279 596 L C -0.782 176.061 176.870 -0.045 0.000 1.014 596 L CA -0.648 54.170 54.840 -0.037 0.000 0.814 596 L CB 1.694 43.720 42.059 -0.055 0.000 1.257 596 L HN 0.391 nan 8.230 nan 0.000 0.424 597 L N 4.527 125.731 121.223 -0.032 0.000 2.295 597 L HA 0.387 4.727 4.340 0.001 0.000 0.281 597 L C -0.648 176.203 176.870 -0.031 0.000 1.018 597 L CA -0.498 54.319 54.840 -0.037 0.000 0.841 597 L CB 1.708 43.754 42.059 -0.023 0.000 1.218 597 L HN 0.416 nan 8.230 nan 0.000 0.424 598 L N 4.198 125.391 121.223 -0.050 0.000 2.270 598 L HA 0.529 4.869 4.340 0.001 0.000 0.286 598 L C 0.361 177.255 176.870 0.040 0.000 1.059 598 L CA -0.172 54.651 54.840 -0.027 0.000 0.839 598 L CB 0.917 42.933 42.059 -0.071 0.000 1.221 598 L HN 0.617 nan 8.230 nan 0.000 0.431 599 A N 4.965 127.810 122.820 0.042 0.000 2.316 599 A HA 0.355 4.675 4.320 0.001 0.000 0.311 599 A C 0.198 177.827 177.584 0.075 0.000 1.339 599 A CA -0.343 51.736 52.037 0.069 0.000 0.960 599 A CB -0.331 18.691 19.000 0.038 0.000 1.152 599 A HN 0.823 nan 8.150 nan 0.000 0.547 600 N N 4.780 123.555 118.700 0.124 0.000 2.791 600 N HA 0.207 4.948 4.740 0.001 0.000 0.265 600 N C -2.086 173.434 175.510 0.016 0.000 1.580 600 N CA -1.522 51.566 53.050 0.064 0.000 0.809 600 N CB 1.469 40.007 38.487 0.085 0.000 1.178 600 N HN 0.347 nan 8.380 nan 0.000 0.499 601 P HA -0.097 nan 4.420 nan 0.000 0.221 601 P C 0.837 178.115 177.300 -0.037 0.000 1.150 601 P CA 0.942 64.037 63.100 -0.007 0.000 0.800 601 P CB 0.447 32.150 31.700 0.005 0.000 0.787 602 Q N 0.161 119.937 119.800 -0.040 0.000 2.435 602 Q HA -0.003 4.338 4.340 0.001 0.000 0.207 602 Q C 0.572 176.524 176.000 -0.080 0.000 0.956 602 Q CA 0.372 56.145 55.803 -0.050 0.000 0.917 602 Q CB -0.339 28.376 28.738 -0.038 0.000 0.997 602 Q HN 0.352 nan 8.270 nan 0.000 0.497 603 K N 1.139 121.471 120.400 -0.113 0.000 3.096 603 K HA -0.180 4.140 4.320 0.001 0.000 0.266 603 K C -0.586 175.916 176.600 -0.164 0.000 1.043 603 K CA 0.509 56.682 56.287 -0.190 0.000 0.758 603 K CB -1.301 31.072 32.500 -0.211 0.000 1.260 603 K HN 0.420 nan 8.250 nan 0.000 0.481 604 E N 0.749 120.879 120.200 -0.116 0.000 2.312 604 E HA 0.174 4.525 4.350 0.001 0.000 0.259 604 E C -0.236 176.309 176.600 -0.091 0.000 1.122 604 E CA -0.855 55.493 56.400 -0.087 0.000 0.922 604 E CB 0.600 30.267 29.700 -0.055 0.000 1.109 604 E HN -0.013 nan 8.360 nan 0.000 0.442 605 K N 0.536 120.903 120.400 -0.055 0.000 2.451 605 K HA 0.098 4.418 4.320 0.001 0.000 0.280 605 K C -0.842 175.750 176.600 -0.014 0.000 1.020 605 K CA -0.053 56.219 56.287 -0.025 0.000 1.008 605 K CB 0.376 32.880 32.500 0.007 0.000 0.917 605 K HN 0.112 nan 8.250 nan 0.000 0.478 606 V N 4.354 124.267 119.914 -0.003 0.000 2.406 606 V HA 0.256 4.377 4.120 0.001 0.000 0.272 606 V C 0.291 176.415 176.094 0.049 0.000 1.043 606 V CA -0.515 61.726 62.300 -0.099 0.000 0.915 606 V CB 0.729 32.328 31.823 -0.373 0.000 0.988 606 V HN 0.609 nan 8.190 nan 0.000 0.466 607 R N 4.945 125.471 120.500 0.043 0.000 2.513 607 R HA 0.587 4.928 4.340 0.001 0.000 0.301 607 R C -1.667 174.739 176.300 0.177 0.000 0.968 607 R CA -0.704 55.508 56.100 0.187 0.000 0.872 607 R CB 1.767 32.143 30.300 0.127 0.000 1.177 607 R HN 0.714 nan 8.270 nan 0.000 0.444 608 L N 4.126 125.578 121.223 0.380 0.000 2.322 608 L HA 0.541 4.882 4.340 0.001 0.000 0.281 608 L C -0.647 176.419 176.870 0.326 0.000 1.014 608 L CA -0.831 54.224 54.840 0.359 0.000 0.815 608 L CB 1.194 43.635 42.059 0.636 0.000 1.247 608 L HN 0.549 nan 8.230 nan 0.000 0.421 609 R N 4.271 124.891 120.500 0.199 0.000 2.265 609 R HA 0.412 4.752 4.340 0.001 0.000 0.319 609 R C -1.593 174.771 176.300 0.108 0.000 1.006 609 R CA -0.236 55.931 56.100 0.111 0.000 0.880 609 R CB 0.597 30.913 30.300 0.027 0.000 1.077 609 R HN 0.557 nan 8.270 nan 0.000 0.454 610 Y N 0.576 120.882 120.300 0.010 0.000 2.549 610 Y HA 0.650 5.201 4.550 0.001 0.000 0.339 610 Y C -1.077 174.741 175.900 -0.137 0.000 1.053 610 Y CA -1.347 56.657 58.100 -0.160 0.000 1.105 610 Y CB 1.538 39.890 38.460 -0.180 0.000 1.258 610 Y HN 0.572 nan 8.280 nan 0.000 0.478 611 K N 3.840 124.141 120.400 -0.164 0.000 2.426 611 K HA 0.588 4.909 4.320 0.001 0.000 0.254 611 K C -2.330 174.330 176.600 0.101 0.000 0.936 611 K CA -0.709 55.526 56.287 -0.086 0.000 0.801 611 K CB 1.549 34.006 32.500 -0.072 0.000 1.139 611 K HN 0.969 nan 8.250 nan 0.000 0.424 612 L N 3.815 125.188 121.223 0.249 0.000 2.356 612 L HA 0.559 4.900 4.340 0.001 0.000 0.277 612 L C -1.375 175.646 176.870 0.251 0.000 0.996 612 L CA -0.334 54.730 54.840 0.374 0.000 0.822 612 L CB 2.241 44.591 42.059 0.484 0.000 1.256 612 L HN 0.820 nan 8.230 nan 0.000 0.413 613 T N 4.982 119.697 114.554 0.268 0.000 2.952 613 T HA 0.719 5.070 4.350 0.001 0.000 0.305 613 T C -1.139 173.731 174.700 0.284 0.000 1.064 613 T CA -0.301 61.898 62.100 0.165 0.000 1.008 613 T CB 1.583 70.515 68.868 0.106 0.000 1.078 613 T HN 0.509 nan 8.240 nan 0.000 0.459 614 F N -0.874 119.153 119.950 0.128 0.000 2.807 614 F HA 0.744 5.271 4.527 0.001 0.000 0.316 614 F C -1.294 174.577 175.800 0.119 0.000 1.162 614 F CA -1.006 57.039 58.000 0.075 0.000 0.910 614 F CB 1.002 39.994 39.000 -0.015 0.000 1.314 614 F HN 0.374 nan 8.300 nan 0.000 0.454 615 T N 3.637 118.384 114.554 0.320 0.000 2.824 615 T HA 0.670 5.020 4.350 0.001 0.000 0.282 615 T C -1.092 173.784 174.700 0.293 0.000 0.993 615 T CA -0.498 61.737 62.100 0.224 0.000 0.967 615 T CB 1.382 70.316 68.868 0.110 0.000 0.960 615 T HN 0.847 nan 8.240 nan 0.000 0.441 616 M N 2.610 122.390 119.600 0.300 0.000 2.322 616 M HA 0.487 4.968 4.480 0.001 0.000 0.285 616 M C 0.397 176.798 176.300 0.168 0.000 1.119 616 M CA 0.264 55.682 55.300 0.197 0.000 0.953 616 M CB 1.269 33.974 32.600 0.174 0.000 1.701 616 M HN 0.907 nan 8.290 nan 0.000 0.479 617 G N 4.142 112.993 108.800 0.084 0.000 2.583 617 G HA2 -0.332 3.629 3.960 0.001 0.000 0.292 617 G HA3 -0.332 3.629 3.960 0.001 0.000 0.292 617 G C -0.208 174.723 174.900 0.053 0.000 1.203 617 G CA 0.777 45.914 45.100 0.063 0.000 0.987 617 G HN 1.033 nan 8.290 nan 0.000 0.554 618 D N 1.073 121.496 120.400 0.038 0.000 2.395 618 D HA 0.267 4.907 4.640 0.001 0.000 0.226 618 D C 0.773 177.062 176.300 -0.018 0.000 1.146 618 D CA 0.500 54.506 54.000 0.011 0.000 0.830 618 D CB 0.209 41.010 40.800 0.003 0.000 0.958 618 D HN 0.663 nan 8.370 nan 0.000 0.501 619 Q N -0.565 119.228 119.800 -0.013 0.000 2.423 619 Q HA 0.462 4.803 4.340 0.001 0.000 0.278 619 Q C -0.953 174.967 176.000 -0.134 0.000 1.097 619 Q CA -0.729 54.988 55.803 -0.143 0.000 0.809 619 Q CB 2.430 30.976 28.738 -0.320 0.000 1.391 619 Q HN -0.054 nan 8.270 nan 0.000 0.428 620 T N 1.668 116.078 114.554 -0.240 0.000 2.794 620 T HA 0.474 4.825 4.350 0.001 0.000 0.280 620 T C -1.116 173.333 174.700 -0.418 0.000 0.987 620 T CA -0.319 61.658 62.100 -0.205 0.000 0.993 620 T CB 0.215 69.013 68.868 -0.117 0.000 0.939 620 T HN 0.252 nan 8.240 nan 0.000 0.449 621 Y N 2.612 122.626 120.300 -0.477 0.000 2.330 621 Y HA 0.493 5.043 4.550 0.001 0.000 0.336 621 Y C 0.488 176.170 175.900 -0.363 0.000 1.036 621 Y CA -0.952 56.839 58.100 -0.515 0.000 1.125 621 Y CB 1.173 39.035 38.460 -0.996 0.000 1.194 621 Y HN 0.595 nan 8.280 nan 0.000 0.469 622 N N 2.262 120.935 118.700 -0.045 0.000 2.249 622 N HA 0.472 5.213 4.740 0.001 0.000 0.296 622 N C -1.563 173.992 175.510 0.074 0.000 1.051 622 N CA -1.148 51.908 53.050 0.009 0.000 0.815 622 N CB 2.315 40.794 38.487 -0.014 0.000 1.487 622 N HN 0.702 nan 8.380 nan 0.000 0.475 623 E N 1.392 121.657 120.200 0.109 0.000 2.407 623 E HA 0.598 4.949 4.350 0.001 0.000 0.279 623 E C -1.674 174.937 176.600 0.017 0.000 1.012 623 E CA -0.826 55.641 56.400 0.112 0.000 0.800 623 E CB 1.646 31.490 29.700 0.241 0.000 1.276 623 E HN 0.402 nan 8.360 nan 0.000 0.452 624 M N 1.319 120.853 119.600 -0.110 0.000 2.433 624 M HA 0.733 5.213 4.480 0.001 0.000 0.290 624 M C -0.396 175.632 176.300 -0.453 0.000 1.173 624 M CA -0.593 54.481 55.300 -0.376 0.000 0.905 624 M CB 2.594 35.058 32.600 -0.227 0.000 1.692 624 M HN 0.849 nan 8.290 nan 0.000 0.462 625 G N 0.480 108.755 108.800 -0.876 0.000 2.634 625 G HA2 0.591 4.552 3.960 0.001 0.000 0.309 625 G HA3 0.591 4.552 3.960 0.001 0.000 0.309 625 G C -2.343 172.453 174.900 -0.174 0.000 1.299 625 G CA -0.486 44.387 45.100 -0.379 0.000 0.798 625 G HN 0.525 nan 8.290 nan 0.000 0.490 626 D N 0.125 120.591 120.400 0.109 0.000 2.391 626 D HA 0.529 5.170 4.640 0.001 0.000 0.245 626 D C -0.340 176.130 176.300 0.282 0.000 1.069 626 D CA -0.144 53.976 54.000 0.200 0.000 0.831 626 D CB 2.139 43.017 40.800 0.130 0.000 1.204 626 D HN 0.197 nan 8.370 nan 0.000 0.503 627 V N 2.591 122.718 119.914 0.355 0.000 2.407 627 V HA 0.237 4.358 4.120 0.001 0.000 0.278 627 V C 0.413 176.711 176.094 0.340 0.000 1.037 627 V CA -0.521 61.936 62.300 0.262 0.000 0.900 627 V CB 1.566 33.541 31.823 0.253 0.000 0.983 627 V HN 0.541 nan 8.190 nan 0.000 0.459 628 D N 1.986 122.510 120.400 0.206 0.000 2.513 628 D HA 0.042 4.683 4.640 0.001 0.000 0.222 628 D C 0.529 176.940 176.300 0.186 0.000 1.210 628 D CA -0.142 54.017 54.000 0.264 0.000 0.825 628 D CB 0.316 41.222 40.800 0.177 0.000 1.037 628 D HN 0.527 nan 8.370 nan 0.000 0.506 629 Q N 0.458 120.261 119.800 0.004 0.000 2.735 629 Q HA 0.265 4.605 4.340 0.001 0.000 0.380 629 Q C -0.872 175.041 176.000 -0.145 0.000 1.060 629 Q CA -0.432 55.355 55.803 -0.026 0.000 1.025 629 Q CB 0.036 28.760 28.738 -0.023 0.000 1.350 629 Q HN 0.204 nan 8.270 nan 0.000 0.424 630 F N 1.353 121.337 119.950 0.056 0.000 2.375 630 F HA 0.334 4.861 4.527 0.001 0.000 0.333 630 F C -1.595 174.142 175.800 -0.104 0.000 1.104 630 F CA -2.583 55.325 58.000 -0.152 0.000 1.149 630 F CB 0.258 39.279 39.000 0.036 0.000 1.190 630 F HN 0.163 nan 8.300 nan 0.000 0.533 631 P HA 0.114 nan 4.420 nan 0.000 0.269 631 P C -2.632 174.825 177.300 0.262 0.000 1.215 631 P CA -1.106 62.093 63.100 0.164 0.000 0.780 631 P CB -0.261 31.548 31.700 0.182 0.000 0.898 632 P HA 0.071 nan 4.420 nan 0.000 0.268 632 P C -1.897 175.174 177.300 -0.382 0.000 1.204 632 P CA -0.999 62.037 63.100 -0.106 0.000 0.768 632 P CB -0.561 31.104 31.700 -0.058 0.000 0.842 633 P HA -0.229 nan 4.420 nan 0.000 0.218 633 P C 1.373 178.257 177.300 -0.693 0.000 1.146 633 P CA 1.397 63.677 63.100 -1.367 0.000 0.820 633 P CB -0.029 31.144 31.700 -0.879 0.000 0.778 634 E N -1.095 118.912 120.200 -0.322 0.000 2.153 634 E HA -0.130 4.221 4.350 0.001 0.000 0.194 634 E C 1.051 177.646 176.600 -0.009 0.000 0.988 634 E CA 1.336 57.655 56.400 -0.134 0.000 0.811 634 E CB -0.211 29.438 29.700 -0.085 0.000 0.746 634 E HN 0.231 nan 8.360 nan 0.000 0.466 635 T N -0.482 114.112 114.554 0.067 0.000 3.113 635 T HA -0.049 4.302 4.350 0.001 0.000 0.256 635 T C 1.006 175.917 174.700 0.351 0.000 1.131 635 T CA -0.066 62.146 62.100 0.187 0.000 1.074 635 T CB -0.276 68.704 68.868 0.185 0.000 0.944 635 T HN 0.371 nan 8.240 nan 0.000 0.516 636 W N 1.463 122.759 121.300 -0.007 0.000 2.308 636 W HA -0.180 4.481 4.660 0.001 0.000 0.301 636 W C 2.476 179.002 176.519 0.012 0.000 1.220 636 W CA 0.572 57.917 57.345 -0.000 0.000 1.240 636 W CB -0.180 29.275 29.460 -0.007 0.000 1.142 636 W HN 0.385 nan 8.180 nan 0.000 0.521 637 G N -1.303 107.652 108.800 0.258 0.000 2.603 637 G HA2 -0.158 3.803 3.960 0.001 0.000 0.214 637 G HA3 -0.158 3.803 3.960 0.001 0.000 0.214 637 G C 1.270 176.230 174.900 0.100 0.000 1.140 637 G CA 0.918 46.106 45.100 0.145 0.000 0.800 637 G HN 0.235 nan 8.290 nan 0.000 0.533 638 S N -0.299 115.464 115.700 0.105 0.000 2.540 638 S HA 0.378 4.849 4.470 0.001 0.000 0.218 638 S C 1.017 175.662 174.600 0.075 0.000 0.977 638 S CA -0.579 57.666 58.200 0.076 0.000 0.918 638 S CB -0.049 63.192 63.200 0.067 0.000 0.806 638 S HN 0.155 nan 8.310 nan 0.000 0.496 639 L N 0.000 121.275 121.223 0.087 0.000 2.949 639 L HA 0.000 4.341 4.340 0.001 0.000 0.249 639 L CA 0.000 54.886 54.840 0.077 0.000 0.813 639 L CB 0.000 42.098 42.059 0.066 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502