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 2dwx_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 0.000 175.517 175.510 0.012 0.000 1.280 511 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 511 N CB 0.000 38.433 38.487 -0.091 0.000 1.341 512 I N -1.368 119.231 120.570 0.047 0.000 2.292 512 I HA -0.302 3.868 4.170 -0.000 0.000 0.255 512 I C 0.494 176.742 176.117 0.217 0.000 1.078 512 I CA 1.546 62.928 61.300 0.137 0.000 1.365 512 I CB -0.609 37.445 38.000 0.090 0.000 1.049 512 I HN 0.017 nan 8.210 nan 0.000 0.439 513 L N 1.171 122.490 121.223 0.161 0.000 2.456 513 L HA 0.362 4.702 4.340 -0.000 0.000 0.257 513 L C -2.107 174.829 176.870 0.110 0.000 1.162 513 L CA -1.875 53.031 54.840 0.110 0.000 0.808 513 L CB 0.029 42.121 42.059 0.055 0.000 1.136 513 L HN -0.164 nan 8.230 nan 0.000 0.466 514 P HA 0.071 nan 4.420 nan 0.000 0.271 514 P C -0.857 176.331 177.300 -0.186 0.000 1.226 514 P CA -0.149 62.799 63.100 -0.252 0.000 0.765 514 P CB 0.685 32.159 31.700 -0.377 0.000 0.835 515 V N 4.738 124.527 119.914 -0.209 0.000 2.406 515 V HA 0.116 4.236 4.120 -0.000 0.000 0.272 515 V C 0.563 176.501 176.094 -0.259 0.000 1.043 515 V CA -0.024 62.177 62.300 -0.165 0.000 0.915 515 V CB 0.938 32.707 31.823 -0.089 0.000 0.988 515 V HN 0.507 nan 8.190 nan 0.000 0.466 516 T N 5.515 119.942 114.554 -0.211 0.000 2.750 516 T HA 0.108 4.458 4.350 -0.000 0.000 0.286 516 T C 1.104 175.656 174.700 -0.246 0.000 0.911 516 T CA -0.091 61.879 62.100 -0.218 0.000 1.130 516 T CB 1.001 69.769 68.868 -0.166 0.000 0.873 516 T HN 0.431 nan 8.240 nan 0.000 0.536 517 V N 3.186 122.901 119.914 -0.332 0.000 2.878 517 V HA 0.131 4.251 4.120 -0.000 0.000 0.250 517 V C 0.044 176.056 176.094 -0.137 0.000 1.075 517 V CA 0.783 62.871 62.300 -0.353 0.000 1.096 517 V CB -0.245 31.146 31.823 -0.720 0.000 0.724 517 V HN 0.842 nan 8.190 nan 0.000 0.467 518 Y N -0.143 119.976 120.300 -0.303 0.000 2.401 518 Y HA 0.556 5.106 4.550 -0.000 0.000 0.330 518 Y C -1.521 174.250 175.900 -0.214 0.000 1.071 518 Y CA -1.158 56.803 58.100 -0.232 0.000 1.049 518 Y CB 1.864 40.115 38.460 -0.348 0.000 1.239 518 Y HN -0.008 nan 8.280 nan 0.000 0.437 519 D N 5.167 125.152 120.400 -0.691 0.000 2.381 519 D HA 0.290 4.930 4.640 -0.000 0.000 0.245 519 D C -1.353 174.634 176.300 -0.522 0.000 1.297 519 D CA 0.057 53.784 54.000 -0.456 0.000 0.931 519 D CB 0.696 41.335 40.800 -0.268 0.000 1.334 519 D HN 0.744 nan 8.370 nan 0.000 0.535 520 Q N 0.673 120.171 119.800 -0.504 0.000 2.462 520 Q HA 0.290 4.630 4.340 -0.000 0.000 0.285 520 Q C -0.233 175.706 176.000 -0.101 0.000 1.035 520 Q CA -0.826 54.750 55.803 -0.379 0.000 0.799 520 Q CB 2.059 30.480 28.738 -0.528 0.000 1.452 520 Q HN 0.352 nan 8.270 nan 0.000 0.404 521 H N -0.489 118.581 119.070 0.001 0.000 2.861 521 H HA -0.212 4.344 4.556 -0.000 0.000 0.289 521 H C 0.717 176.043 175.328 -0.004 0.000 1.176 521 H CA 1.257 57.308 56.048 0.004 0.000 1.146 521 H CB -1.538 28.224 29.762 0.001 0.000 1.330 521 H HN 1.124 nan 8.280 nan 0.000 0.379 522 G N 0.228 109.044 108.800 0.027 0.000 2.225 522 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 522 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 522 G C 0.018 174.954 174.900 0.060 0.000 1.024 522 G CA 0.437 45.530 45.100 -0.012 0.000 0.784 522 G HN 0.658 nan 8.290 nan 0.000 0.507 523 F N 1.380 121.286 119.950 -0.073 0.000 2.402 523 F HA 0.630 5.157 4.527 -0.000 0.000 0.355 523 F C 0.481 176.285 175.800 0.007 0.000 1.123 523 F CA -1.448 56.495 58.000 -0.096 0.000 1.021 523 F CB 0.710 39.571 39.000 -0.232 0.000 1.160 523 F HN -0.029 nan 8.300 nan 0.000 0.451 524 R N 7.515 128.037 120.500 0.037 0.000 2.514 524 R HA 0.605 4.945 4.340 -0.000 0.000 0.301 524 R C -1.218 174.939 176.300 -0.239 0.000 0.962 524 R CA -0.930 55.100 56.100 -0.117 0.000 0.882 524 R CB 2.690 32.934 30.300 -0.092 0.000 1.143 524 R HN 0.676 nan 8.270 nan 0.000 0.452 525 I N 4.771 125.177 120.570 -0.272 0.000 2.447 525 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 525 I C -0.440 175.532 176.117 -0.241 0.000 1.023 525 I CA -0.659 60.453 61.300 -0.313 0.000 1.083 525 I CB 1.602 39.319 38.000 -0.471 0.000 1.245 525 I HN 0.300 nan 8.210 nan 0.000 0.434 526 L N 4.998 126.117 121.223 -0.174 0.000 2.330 526 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 526 L C -0.995 175.841 176.870 -0.057 0.000 1.013 526 L CA -0.797 53.922 54.840 -0.201 0.000 0.816 526 L CB 1.596 43.497 42.059 -0.263 0.000 1.287 526 L HN 0.298 nan 8.230 nan 0.000 0.435 527 F N 0.786 120.437 119.950 -0.498 0.000 2.420 527 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 527 F C 0.451 175.680 175.800 -0.951 0.000 1.113 527 F CA -0.695 56.949 58.000 -0.593 0.000 1.059 527 F CB 0.845 39.490 39.000 -0.592 0.000 1.128 527 F HN 0.313 nan 8.300 nan 0.000 0.475 528 H N 3.978 122.727 119.070 -0.534 0.000 2.469 528 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 528 H C -1.024 173.966 175.328 -0.562 0.000 1.115 528 H CA -0.514 55.228 56.048 -0.510 0.000 1.204 528 H CB 1.775 31.389 29.762 -0.247 0.000 1.492 528 H HN 0.386 nan 8.280 nan 0.000 0.499 529 F N 0.860 120.849 119.950 0.064 0.000 2.450 529 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 529 F C 0.522 176.304 175.800 -0.030 0.000 1.093 529 F CA -0.489 57.506 58.000 -0.008 0.000 1.003 529 F CB 1.755 40.754 39.000 -0.002 0.000 1.151 529 F HN 0.598 nan 8.300 nan 0.000 0.474 530 A N 2.767 125.651 122.820 0.107 0.000 2.594 530 A HA 0.911 5.231 4.320 -0.000 0.000 0.307 530 A C -1.463 176.086 177.584 -0.059 0.000 1.203 530 A CA -0.799 51.251 52.037 0.021 0.000 0.644 530 A CB 2.378 21.380 19.000 0.002 0.000 1.349 530 A HN 0.637 nan 8.150 nan 0.000 0.510 531 R N -0.064 120.413 120.500 -0.037 0.000 2.664 531 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 531 R C -2.464 173.834 176.300 -0.002 0.000 1.046 531 R CA 0.294 56.368 56.100 -0.044 0.000 0.885 531 R CB 1.986 32.281 30.300 -0.007 0.000 1.254 531 R HN 1.180 nan 8.270 nan 0.000 0.465 532 D N 2.830 123.234 120.400 0.006 0.000 2.792 532 D HA 0.345 4.985 4.640 -0.000 0.000 0.335 532 D C -2.590 173.727 176.300 0.028 0.000 1.353 532 D CA -0.712 53.297 54.000 0.016 0.000 0.839 532 D CB 1.613 42.414 40.800 0.001 0.000 1.396 532 D HN 0.310 nan 8.370 nan 0.000 0.479 533 P HA 0.235 nan 4.420 nan 0.000 0.228 533 P C 0.809 178.121 177.300 0.021 0.000 1.132 533 P CA -0.071 63.040 63.100 0.018 0.000 0.922 533 P CB 1.026 32.733 31.700 0.012 0.000 0.943 534 L N 2.787 124.025 121.223 0.025 0.000 2.667 534 L HA 0.037 4.377 4.340 -0.000 0.000 0.278 534 L C -1.391 175.497 176.870 0.030 0.000 1.217 534 L CA -0.691 54.164 54.840 0.025 0.000 0.935 534 L CB -0.400 41.675 42.059 0.027 0.000 1.193 534 L HN -0.129 nan 8.230 nan 0.000 0.493 535 P HA -0.140 nan 4.420 nan 0.000 0.215 535 P C 1.419 178.739 177.300 0.034 0.000 1.157 535 P CA 1.708 64.826 63.100 0.029 0.000 0.874 535 P CB -0.064 31.649 31.700 0.023 0.000 0.790 536 G N -0.520 108.298 108.800 0.029 0.000 2.507 536 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 536 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 536 G C 1.018 175.940 174.900 0.036 0.000 1.119 536 G CA 0.420 45.538 45.100 0.029 0.000 0.751 536 G HN 0.267 nan 8.290 nan 0.000 0.574 537 R N -0.550 119.977 120.500 0.045 0.000 2.549 537 R HA 0.483 4.823 4.340 -0.000 0.000 0.267 537 R C -0.096 176.256 176.300 0.087 0.000 1.045 537 R CA 0.101 56.235 56.100 0.057 0.000 1.115 537 R CB 0.961 31.296 30.300 0.058 0.000 1.121 537 R HN 0.028 nan 8.270 nan 0.000 0.543 538 S N 0.651 116.411 115.700 0.101 0.000 3.025 538 S HA 0.171 4.641 4.470 -0.000 0.000 0.251 538 S C -0.921 173.797 174.600 0.197 0.000 0.954 538 S CA -0.487 57.808 58.200 0.158 0.000 1.092 538 S CB 0.272 63.523 63.200 0.085 0.000 1.079 538 S HN 0.662 nan 8.310 nan 0.000 0.543 539 D N 0.385 120.920 120.400 0.226 0.000 2.431 539 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 539 D C 0.218 176.787 176.300 0.450 0.000 1.030 539 D CA 0.539 54.677 54.000 0.230 0.000 0.897 539 D CB 0.641 41.508 40.800 0.112 0.000 1.058 539 D HN 0.311 nan 8.370 nan 0.000 0.500 540 V N 2.217 122.334 119.914 0.337 0.000 2.394 540 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 540 V C -0.309 175.774 176.094 -0.018 0.000 1.031 540 V CA -0.918 61.494 62.300 0.186 0.000 0.881 540 V CB 1.835 33.705 31.823 0.078 0.000 0.982 540 V HN -0.019 nan 8.190 nan 0.000 0.451 541 L N 6.382 127.369 121.223 -0.394 0.000 2.275 541 L HA 0.556 4.896 4.340 -0.000 0.000 0.288 541 L C -0.167 176.524 176.870 -0.298 0.000 1.046 541 L CA 0.186 54.605 54.840 -0.702 0.000 0.805 541 L CB 1.532 42.716 42.059 -1.459 0.000 1.193 541 L HN 0.467 nan 8.230 nan 0.000 0.426 542 V N 6.080 125.876 119.914 -0.197 0.000 2.530 542 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 542 V C -0.159 175.880 176.094 -0.092 0.000 1.048 542 V CA -0.369 61.862 62.300 -0.114 0.000 0.997 542 V CB 1.399 33.176 31.823 -0.077 0.000 0.987 542 V HN 0.534 nan 8.190 nan 0.000 0.477 543 V N 5.902 125.742 119.914 -0.123 0.000 2.443 543 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 543 V C -0.267 175.683 176.094 -0.240 0.000 1.021 543 V CA -0.548 61.629 62.300 -0.204 0.000 0.848 543 V CB 2.068 33.713 31.823 -0.298 0.000 0.998 543 V HN 0.605 nan 8.190 nan 0.000 0.424 544 V N 5.939 125.732 119.914 -0.202 0.000 2.364 544 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 544 V C 0.104 176.097 176.094 -0.169 0.000 1.036 544 V CA -0.458 61.739 62.300 -0.173 0.000 0.880 544 V CB 1.734 33.466 31.823 -0.152 0.000 0.991 544 V HN 0.633 nan 8.190 nan 0.000 0.460 545 V N 6.419 126.199 119.914 -0.224 0.000 2.350 545 V HA 0.686 4.806 4.120 -0.000 0.000 0.276 545 V C 0.304 176.324 176.094 -0.124 0.000 1.028 545 V CA -0.008 62.168 62.300 -0.206 0.000 0.860 545 V CB 1.592 33.166 31.823 -0.416 0.000 0.990 545 V HN 0.990 nan 8.190 nan 0.000 0.453 546 S N 7.345 123.034 115.700 -0.018 0.000 2.593 546 S HA 0.870 5.340 4.470 -0.000 0.000 0.297 546 S C -0.606 173.960 174.600 -0.057 0.000 1.112 546 S CA -0.922 57.263 58.200 -0.025 0.000 1.043 546 S CB 1.756 64.984 63.200 0.046 0.000 1.054 546 S HN 0.797 nan 8.310 nan 0.000 0.516 547 M N 2.219 121.797 119.600 -0.037 0.000 2.326 547 M HA 0.518 4.998 4.480 -0.000 0.000 0.292 547 M C -1.500 174.836 176.300 0.060 0.000 1.081 547 M CA -0.352 54.940 55.300 -0.014 0.000 0.919 547 M CB 1.974 34.598 32.600 0.040 0.000 1.634 547 M HN 0.553 nan 8.290 nan 0.000 0.451 548 L N 0.749 122.016 121.223 0.073 0.000 2.333 548 L HA 0.801 5.141 4.340 -0.000 0.000 0.263 548 L C -0.426 176.505 176.870 0.103 0.000 1.014 548 L CA -0.672 54.211 54.840 0.070 0.000 0.820 548 L CB 2.469 44.538 42.059 0.018 0.000 1.352 548 L HN 0.722 nan 8.230 nan 0.000 0.421 549 S N -0.802 114.914 115.700 0.027 0.000 2.526 549 S HA 0.516 4.986 4.470 -0.000 0.000 0.293 549 S C -0.095 174.374 174.600 -0.218 0.000 1.092 549 S CA -0.308 57.865 58.200 -0.045 0.000 0.980 549 S CB 1.774 64.920 63.200 -0.090 0.000 1.048 549 S HN 0.636 nan 8.310 nan 0.000 0.483 550 T N 2.698 117.054 114.554 -0.330 0.000 3.084 550 T HA 0.430 4.779 4.350 -0.000 0.000 0.270 550 T C 0.428 174.981 174.700 -0.245 0.000 1.008 550 T CA 0.154 61.833 62.100 -0.702 0.000 0.900 550 T CB 0.096 68.590 68.868 -0.624 0.000 1.084 550 T HN 0.768 nan 8.240 nan 0.000 0.538 551 A N 2.637 125.409 122.820 -0.080 0.000 2.351 551 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 551 A C -1.045 176.588 177.584 0.081 0.000 1.087 551 A CA -1.182 50.857 52.037 0.002 0.000 0.798 551 A CB 0.479 19.469 19.000 -0.016 0.000 1.033 551 A HN 0.081 nan 8.150 nan 0.000 0.488 552 P HA -0.060 nan 4.420 nan 0.000 0.222 552 P C 0.033 177.372 177.300 0.065 0.000 1.153 552 P CA 0.974 64.128 63.100 0.090 0.000 0.798 552 P CB 0.090 31.834 31.700 0.074 0.000 0.796 553 Q N 1.042 120.873 119.800 0.051 0.000 2.266 553 Q HA 0.559 4.899 4.340 -0.000 0.000 0.261 553 Q C -2.634 173.378 176.000 0.020 0.000 0.985 553 Q CA -2.867 52.959 55.803 0.039 0.000 0.873 553 Q CB 0.929 29.694 28.738 0.045 0.000 1.306 553 Q HN 0.017 nan 8.270 nan 0.000 0.447 554 P HA 0.213 nan 4.420 nan 0.000 0.274 554 P C -0.745 176.535 177.300 -0.033 0.000 1.237 554 P CA -0.184 62.908 63.100 -0.013 0.000 0.793 554 P CB 0.961 32.659 31.700 -0.003 0.000 0.977 555 I N 2.042 122.553 120.570 -0.098 0.000 2.406 555 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 555 I C 0.893 176.957 176.117 -0.088 0.000 0.999 555 I CA -0.750 60.464 61.300 -0.144 0.000 1.124 555 I CB 1.454 39.157 38.000 -0.493 0.000 1.289 555 I HN 0.344 nan 8.210 nan 0.000 0.441 556 R N 4.345 124.848 120.500 0.005 0.000 2.855 556 R HA 0.528 4.868 4.340 -0.000 0.000 0.266 556 R C -0.732 175.615 176.300 0.078 0.000 1.034 556 R CA -0.796 55.319 56.100 0.025 0.000 0.944 556 R CB 0.924 31.238 30.300 0.024 0.000 1.219 556 R HN 0.592 nan 8.270 nan 0.000 0.474 557 N N 0.024 118.767 118.700 0.071 0.000 2.756 557 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 557 N C -0.785 174.811 175.510 0.144 0.000 1.062 557 N CA 0.790 53.894 53.050 0.090 0.000 0.696 557 N CB -1.323 37.209 38.487 0.075 0.000 0.946 557 N HN 0.574 nan 8.380 nan 0.000 0.548 558 I N 0.554 121.216 120.570 0.154 0.000 2.452 558 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 558 I C 0.586 176.825 176.117 0.202 0.000 1.079 558 I CA -0.292 61.146 61.300 0.230 0.000 1.387 558 I CB 0.876 39.011 38.000 0.224 0.000 1.404 558 I HN -0.173 nan 8.210 nan 0.000 0.522 559 V N 7.356 127.407 119.914 0.228 0.000 2.483 559 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 559 V C -0.689 175.560 176.094 0.259 0.000 1.027 559 V CA -0.692 61.727 62.300 0.199 0.000 0.855 559 V CB 1.604 33.507 31.823 0.132 0.000 0.995 559 V HN 0.429 nan 8.190 nan 0.000 0.424 560 F N 4.701 124.708 119.950 0.094 0.000 2.402 560 F HA 0.602 5.129 4.527 -0.000 0.000 0.355 560 F C 0.260 176.121 175.800 0.102 0.000 1.123 560 F CA -0.089 57.966 58.000 0.092 0.000 1.021 560 F CB 1.280 40.312 39.000 0.052 0.000 1.160 560 F HN 0.549 nan 8.300 nan 0.000 0.451 561 Q N 3.183 122.787 119.800 -0.326 0.000 2.241 561 Q HA 0.687 5.027 4.340 -0.000 0.000 0.262 561 Q C -1.048 174.718 176.000 -0.391 0.000 1.014 561 Q CA -1.304 54.367 55.803 -0.221 0.000 0.885 561 Q CB 2.285 30.967 28.738 -0.093 0.000 1.311 561 Q HN 0.569 nan 8.270 nan 0.000 0.461 562 S N -0.565 115.065 115.700 -0.117 0.000 2.564 562 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 562 S C -1.639 172.984 174.600 0.037 0.000 1.124 562 S CA -0.641 57.553 58.200 -0.010 0.000 0.869 562 S CB 1.933 65.219 63.200 0.143 0.000 1.105 562 S HN 0.682 nan 8.310 nan 0.000 0.472 563 A N 1.342 124.200 122.820 0.063 0.000 2.498 563 A HA 0.932 5.252 4.320 -0.000 0.000 0.298 563 A C -0.815 176.812 177.584 0.072 0.000 1.075 563 A CA -0.777 51.292 52.037 0.052 0.000 0.714 563 A CB 1.250 20.265 19.000 0.025 0.000 1.299 563 A HN 1.277 nan 8.150 nan 0.000 0.407 564 V N -1.586 118.358 119.914 0.051 0.000 3.130 564 V HA 0.845 4.965 4.120 -0.000 0.000 0.310 564 V C -2.951 173.160 176.094 0.027 0.000 1.158 564 V CA -2.281 60.044 62.300 0.041 0.000 1.029 564 V CB 0.767 32.607 31.823 0.028 0.000 1.057 564 V HN 0.720 nan 8.190 nan 0.000 0.436 565 P HA 0.298 nan 4.420 nan 0.000 0.270 565 P C 0.515 177.821 177.300 0.010 0.000 1.223 565 P CA -0.418 62.690 63.100 0.014 0.000 0.785 565 P CB 0.434 32.140 31.700 0.010 0.000 0.923 566 K N 0.800 121.205 120.400 0.007 0.000 2.280 566 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 566 K C 1.521 178.124 176.600 0.005 0.000 1.047 566 K CA 1.429 57.720 56.287 0.006 0.000 0.942 566 K CB -0.766 31.737 32.500 0.004 0.000 0.739 566 K HN 0.415 nan 8.250 nan 0.000 0.457 567 V N -1.821 118.094 119.914 0.001 0.000 3.041 567 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 567 V C 1.219 177.314 176.094 0.001 0.000 1.105 567 V CA 0.587 62.885 62.300 -0.004 0.000 1.125 567 V CB -0.581 31.234 31.823 -0.013 0.000 0.730 567 V HN 0.065 nan 8.190 nan 0.000 0.479 568 M N 0.258 119.862 119.600 0.007 0.000 2.753 568 M HA 0.557 5.037 4.480 -0.000 0.000 0.299 568 M C -0.281 176.034 176.300 0.025 0.000 1.219 568 M CA -0.476 54.836 55.300 0.020 0.000 0.900 568 M CB 1.863 34.473 32.600 0.017 0.000 1.628 568 M HN 0.002 nan 8.290 nan 0.000 0.502 569 K N 0.726 121.147 120.400 0.035 0.000 2.525 569 K HA 0.645 4.965 4.320 -0.000 0.000 0.254 569 K C -2.276 174.346 176.600 0.036 0.000 0.934 569 K CA -0.536 55.771 56.287 0.033 0.000 0.802 569 K CB 2.749 35.267 32.500 0.031 0.000 1.295 569 K HN 0.556 nan 8.250 nan 0.000 0.433 570 V N 2.998 122.933 119.914 0.036 0.000 2.769 570 V HA 0.647 4.767 4.120 -0.000 0.000 0.312 570 V C -1.495 174.622 176.094 0.039 0.000 1.061 570 V CA -0.521 61.804 62.300 0.042 0.000 0.931 570 V CB 1.989 33.849 31.823 0.061 0.000 1.010 570 V HN 0.805 nan 8.190 nan 0.000 0.433 571 K N 5.490 125.911 120.400 0.036 0.000 2.535 571 K HA 0.557 4.877 4.320 -0.000 0.000 0.250 571 K C -2.086 174.535 176.600 0.035 0.000 0.948 571 K CA -0.417 55.889 56.287 0.032 0.000 0.796 571 K CB 1.462 33.974 32.500 0.021 0.000 1.216 571 K HN 0.498 nan 8.250 nan 0.000 0.432 572 L N 4.922 126.172 121.223 0.046 0.000 2.298 572 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 572 L C -0.233 176.661 176.870 0.040 0.000 1.013 572 L CA -0.760 54.115 54.840 0.059 0.000 0.824 572 L CB 1.414 43.534 42.059 0.102 0.000 1.221 572 L HN 0.732 nan 8.230 nan 0.000 0.418 573 Q N 3.860 123.674 119.800 0.023 0.000 2.368 573 Q HA 0.361 4.701 4.340 -0.000 0.000 0.237 573 Q C -2.069 173.944 176.000 0.021 0.000 0.987 573 Q CA -2.008 53.803 55.803 0.014 0.000 0.896 573 Q CB 0.258 28.994 28.738 -0.003 0.000 1.241 573 Q HN 0.322 nan 8.270 nan 0.000 0.485 574 P HA 0.088 nan 4.420 nan 0.000 0.268 574 P C -2.301 175.007 177.300 0.014 0.000 1.205 574 P CA -0.725 62.389 63.100 0.023 0.000 0.771 574 P CB -0.078 31.633 31.700 0.018 0.000 0.858 575 P HA 0.027 nan 4.420 nan 0.000 0.278 575 P C 0.720 178.024 177.300 0.006 0.000 1.238 575 P CA -0.125 62.983 63.100 0.012 0.000 0.794 575 P CB 0.733 32.452 31.700 0.031 0.000 0.955 576 S N 1.167 116.864 115.700 -0.006 0.000 2.440 576 S HA 0.057 4.527 4.470 -0.000 0.000 0.238 576 S C 0.992 175.594 174.600 0.003 0.000 1.010 576 S CA 0.893 59.089 58.200 -0.007 0.000 0.972 576 S CB -0.865 62.325 63.200 -0.016 0.000 0.774 576 S HN 0.843 nan 8.310 nan 0.000 0.501 577 G N -1.909 106.898 108.800 0.012 0.000 2.488 577 G HA2 0.482 4.442 3.960 -0.000 0.000 0.301 577 G HA3 0.482 4.442 3.960 -0.000 0.000 0.301 577 G C -0.336 174.584 174.900 0.034 0.000 1.339 577 G CA 0.121 45.232 45.100 0.019 0.000 0.803 577 G HN -0.016 nan 8.290 nan 0.000 0.482 578 T N -0.250 114.324 114.554 0.034 0.000 3.041 578 T HA 0.331 4.681 4.350 -0.000 0.000 0.276 578 T C 0.023 174.745 174.700 0.035 0.000 0.948 578 T CA 0.815 62.944 62.100 0.047 0.000 0.885 578 T CB -0.013 68.880 68.868 0.042 0.000 1.175 578 T HN 0.712 nan 8.240 nan 0.000 0.529 579 E N 0.482 120.691 120.200 0.014 0.000 2.433 579 E HA 0.693 5.043 4.350 -0.000 0.000 0.278 579 E C -1.730 174.853 176.600 -0.028 0.000 0.976 579 E CA -1.080 55.311 56.400 -0.015 0.000 0.793 579 E CB 1.805 31.501 29.700 -0.007 0.000 1.311 579 E HN 0.032 nan 8.360 nan 0.000 0.460 580 L N 0.832 122.018 121.223 -0.062 0.000 2.431 580 L HA 0.536 4.876 4.340 -0.000 0.000 0.266 580 L C -2.445 174.405 176.870 -0.035 0.000 0.978 580 L CA -2.280 52.531 54.840 -0.048 0.000 0.822 580 L CB 2.343 44.350 42.059 -0.086 0.000 1.310 580 L HN 0.462 nan 8.230 nan 0.000 0.409 581 P HA 0.112 nan 4.420 nan 0.000 0.272 581 P C -0.490 176.831 177.300 0.036 0.000 1.240 581 P CA -0.406 62.702 63.100 0.015 0.000 0.791 581 P CB 0.735 32.450 31.700 0.024 0.000 0.978 582 A N 2.104 124.946 122.820 0.038 0.000 2.587 582 A HA -0.013 4.307 4.320 -0.000 0.000 0.233 582 A C 0.133 177.792 177.584 0.125 0.000 1.049 582 A CA -0.076 52.003 52.037 0.070 0.000 0.754 582 A CB -0.897 18.131 19.000 0.047 0.000 0.977 582 A HN 0.580 nan 8.150 nan 0.000 0.509 583 F N 2.208 122.150 119.950 -0.013 0.000 2.538 583 F HA 0.271 4.798 4.527 -0.000 0.000 0.371 583 F C 0.632 176.430 175.800 -0.005 0.000 1.087 583 F CA 0.134 58.129 58.000 -0.008 0.000 1.250 583 F CB 0.453 39.450 39.000 -0.006 0.000 1.110 583 F HN 0.687 nan 8.300 nan 0.000 0.570 584 N N 8.027 126.419 118.700 -0.513 0.000 2.623 584 N HA 0.337 5.077 4.740 -0.000 0.000 0.256 584 N C -2.082 172.969 175.510 -0.765 0.000 1.045 584 N CA -2.256 50.505 53.050 -0.481 0.000 0.863 584 N CB 1.259 39.614 38.487 -0.219 0.000 1.182 584 N HN 0.200 nan 8.380 nan 0.000 0.523 585 P HA -0.077 nan 4.420 nan 0.000 0.225 585 P C 1.215 178.313 177.300 -0.336 0.000 1.148 585 P CA 0.736 63.382 63.100 -0.756 0.000 0.779 585 P CB 0.581 32.066 31.700 -0.357 0.000 0.780 586 I N -0.153 120.261 120.570 -0.260 0.000 2.315 586 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 586 I C 1.602 177.638 176.117 -0.135 0.000 1.117 586 I CA 0.790 61.998 61.300 -0.152 0.000 1.404 586 I CB -0.319 37.615 38.000 -0.110 0.000 1.071 586 I HN -0.119 nan 8.210 nan 0.000 0.419 587 V N -2.086 117.745 119.914 -0.139 0.000 3.234 587 V HA 0.322 4.442 4.120 -0.000 0.000 0.317 587 V C 0.009 176.067 176.094 -0.060 0.000 1.081 587 V CA -0.925 61.343 62.300 -0.054 0.000 1.037 587 V CB 0.675 32.496 31.823 -0.004 0.000 1.148 587 V HN 0.080 nan 8.190 nan 0.000 0.453 588 H N 2.501 121.552 119.070 -0.032 0.000 3.034 588 H HA 0.288 4.844 4.556 -0.000 0.000 0.324 588 H C -2.081 173.255 175.328 0.013 0.000 1.015 588 H CA -0.088 55.958 56.048 -0.004 0.000 1.429 588 H CB -0.086 29.674 29.762 -0.003 0.000 1.429 588 H HN 0.690 nan 8.280 nan 0.000 0.585 589 P HA 0.042 nan 4.420 nan 0.000 0.271 589 P C -0.438 176.938 177.300 0.127 0.000 1.218 589 P CA -0.340 62.860 63.100 0.168 0.000 0.780 589 P CB 1.018 32.848 31.700 0.218 0.000 0.901 590 S N 0.566 116.329 115.700 0.106 0.000 2.592 590 S HA 0.569 5.039 4.470 -0.000 0.000 0.271 590 S C 0.115 174.751 174.600 0.061 0.000 1.326 590 S CA -0.214 58.026 58.200 0.067 0.000 1.024 590 S CB 0.590 63.820 63.200 0.049 0.000 0.921 590 S HN 0.709 nan 8.310 nan 0.000 0.527 591 A N 2.585 125.428 122.820 0.038 0.000 2.408 591 A HA 0.679 4.999 4.320 -0.000 0.000 0.295 591 A C -0.705 176.886 177.584 0.012 0.000 1.040 591 A CA -0.635 51.419 52.037 0.027 0.000 0.707 591 A CB 0.651 19.660 19.000 0.016 0.000 1.235 591 A HN 0.746 nan 8.150 nan 0.000 0.418 592 I N 1.159 121.739 120.570 0.017 0.000 2.499 592 I HA 0.544 4.714 4.170 -0.000 0.000 0.296 592 I C 0.400 176.501 176.117 -0.027 0.000 0.992 592 I CA -0.086 61.217 61.300 0.004 0.000 1.297 592 I CB 2.073 40.090 38.000 0.029 0.000 1.410 592 I HN 0.597 nan 8.210 nan 0.000 0.507 593 T N 4.965 119.495 114.554 -0.040 0.000 2.952 593 T HA 0.385 4.735 4.350 -0.000 0.000 0.305 593 T C -1.293 173.365 174.700 -0.070 0.000 1.064 593 T CA -0.516 61.543 62.100 -0.069 0.000 1.008 593 T CB 1.627 70.451 68.868 -0.073 0.000 1.078 593 T HN 0.626 nan 8.240 nan 0.000 0.459 594 Q N 2.530 122.272 119.800 -0.098 0.000 2.340 594 Q HA 0.690 5.030 4.340 -0.000 0.000 0.276 594 Q C -1.798 174.136 176.000 -0.109 0.000 1.048 594 Q CA -0.683 55.068 55.803 -0.087 0.000 0.832 594 Q CB 2.138 30.824 28.738 -0.087 0.000 1.373 594 Q HN 0.483 nan 8.270 nan 0.000 0.409 595 V N 3.915 123.781 119.914 -0.079 0.000 2.547 595 V HA 0.639 4.759 4.120 -0.000 0.000 0.299 595 V C -0.738 175.312 176.094 -0.073 0.000 1.040 595 V CA -0.681 61.565 62.300 -0.090 0.000 0.913 595 V CB 1.447 33.229 31.823 -0.068 0.000 0.992 595 V HN 0.688 nan 8.190 nan 0.000 0.449 596 L N 4.412 125.575 121.223 -0.100 0.000 2.445 596 L HA 0.792 5.132 4.340 -0.000 0.000 0.262 596 L C -1.440 175.389 176.870 -0.069 0.000 0.974 596 L CA -0.493 54.309 54.840 -0.065 0.000 0.822 596 L CB 1.853 43.882 42.059 -0.051 0.000 1.339 596 L HN 0.459 nan 8.230 nan 0.000 0.409 597 L N 3.979 125.181 121.223 -0.034 0.000 2.341 597 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 597 L C -0.772 176.087 176.870 -0.019 0.000 1.005 597 L CA -0.552 54.266 54.840 -0.037 0.000 0.818 597 L CB 2.052 44.099 42.059 -0.020 0.000 1.259 597 L HN 0.668 nan 8.230 nan 0.000 0.418 598 L N 3.511 124.709 121.223 -0.041 0.000 2.384 598 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 598 L C 0.195 177.110 176.870 0.075 0.000 1.024 598 L CA -0.387 54.448 54.840 -0.008 0.000 0.899 598 L CB 1.152 43.172 42.059 -0.066 0.000 1.243 598 L HN 0.769 nan 8.230 nan 0.000 0.449 599 A N 2.767 125.639 122.820 0.087 0.000 2.451 599 A HA 0.279 4.599 4.320 -0.000 0.000 0.266 599 A C 0.207 177.875 177.584 0.141 0.000 1.119 599 A CA 0.005 52.117 52.037 0.126 0.000 0.786 599 A CB -0.069 18.975 19.000 0.073 0.000 1.061 599 A HN 0.731 nan 8.150 nan 0.000 0.503 600 N N 3.278 122.093 118.700 0.193 0.000 2.664 600 N HA 0.229 4.969 4.740 -0.000 0.000 0.287 600 N C -2.052 173.443 175.510 -0.026 0.000 1.869 600 N CA -1.284 51.811 53.050 0.075 0.000 0.832 600 N CB 1.010 39.545 38.487 0.079 0.000 1.293 600 N HN 0.272 nan 8.380 nan 0.000 0.498 601 P HA -0.138 nan 4.420 nan 0.000 0.222 601 P C 0.529 177.792 177.300 -0.061 0.000 1.147 601 P CA 1.103 64.190 63.100 -0.022 0.000 0.790 601 P CB 0.393 32.096 31.700 0.004 0.000 0.780 602 Q N -0.075 119.686 119.800 -0.064 0.000 2.482 602 Q HA 0.007 4.347 4.340 -0.000 0.000 0.209 602 Q C 0.163 176.097 176.000 -0.110 0.000 0.961 602 Q CA 0.260 56.020 55.803 -0.071 0.000 0.945 602 Q CB -0.125 28.582 28.738 -0.051 0.000 1.012 602 Q HN 0.159 nan 8.270 nan 0.000 0.515 603 K N 0.770 121.065 120.400 -0.175 0.000 3.071 603 K HA -0.141 4.179 4.320 -0.000 0.000 0.265 603 K C -0.588 175.900 176.600 -0.188 0.000 1.060 603 K CA 0.764 56.901 56.287 -0.250 0.000 0.767 603 K CB -1.654 30.717 32.500 -0.215 0.000 1.241 603 K HN 0.339 nan 8.250 nan 0.000 0.486 604 E N 1.228 121.340 120.200 -0.147 0.000 2.314 604 E HA 0.168 4.518 4.350 -0.000 0.000 0.262 604 E C 0.578 177.121 176.600 -0.095 0.000 1.093 604 E CA -0.652 55.690 56.400 -0.097 0.000 0.908 604 E CB 1.080 30.743 29.700 -0.061 0.000 1.091 604 E HN 0.169 nan 8.360 nan 0.000 0.425 605 K N 0.612 120.980 120.400 -0.054 0.000 2.561 605 K HA -0.008 4.312 4.320 -0.000 0.000 0.280 605 K C -0.752 175.843 176.600 -0.009 0.000 0.975 605 K CA 0.008 56.282 56.287 -0.021 0.000 1.024 605 K CB 0.395 32.897 32.500 0.003 0.000 0.883 605 K HN 0.131 nan 8.250 nan 0.000 0.496 606 V N 5.524 125.456 119.914 0.029 0.000 2.350 606 V HA 0.392 4.512 4.120 -0.000 0.000 0.276 606 V C 0.036 176.191 176.094 0.101 0.000 1.028 606 V CA -0.701 61.590 62.300 -0.015 0.000 0.860 606 V CB 0.970 32.736 31.823 -0.095 0.000 0.990 606 V HN 0.700 nan 8.190 nan 0.000 0.453 607 R N 4.003 124.539 120.500 0.059 0.000 2.574 607 R HA 0.663 5.003 4.340 -0.000 0.000 0.288 607 R C -1.624 174.776 176.300 0.166 0.000 1.004 607 R CA -0.610 55.596 56.100 0.177 0.000 0.895 607 R CB 2.344 32.714 30.300 0.117 0.000 1.191 607 R HN 0.759 nan 8.270 nan 0.000 0.444 608 L N 2.283 123.704 121.223 0.329 0.000 2.401 608 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 608 L C -0.891 176.139 176.870 0.266 0.000 0.991 608 L CA -0.753 54.282 54.840 0.324 0.000 0.818 608 L CB 2.074 44.480 42.059 0.578 0.000 1.321 608 L HN 0.552 nan 8.230 nan 0.000 0.413 609 R N 3.454 124.059 120.500 0.175 0.000 2.451 609 R HA 0.412 4.752 4.340 -0.000 0.000 0.307 609 R C -1.679 174.648 176.300 0.045 0.000 0.965 609 R CA -0.546 55.590 56.100 0.061 0.000 0.865 609 R CB 1.075 31.378 30.300 0.006 0.000 1.174 609 R HN 0.647 nan 8.270 nan 0.000 0.455 610 Y N 1.164 121.458 120.300 -0.011 0.000 2.453 610 Y HA 0.554 5.104 4.550 -0.000 0.000 0.326 610 Y C -0.929 174.860 175.900 -0.185 0.000 1.186 610 Y CA -1.028 56.947 58.100 -0.207 0.000 1.200 610 Y CB 1.205 39.496 38.460 -0.282 0.000 1.247 610 Y HN 0.389 nan 8.280 nan 0.000 0.482 611 K N 4.268 124.628 120.400 -0.066 0.000 2.579 611 K HA 0.431 4.751 4.320 -0.000 0.000 0.250 611 K C -2.144 174.492 176.600 0.060 0.000 0.952 611 K CA -0.624 55.657 56.287 -0.009 0.000 0.857 611 K CB 1.154 33.625 32.500 -0.048 0.000 1.123 611 K HN 0.941 nan 8.250 nan 0.000 0.433 612 L N 3.992 125.346 121.223 0.218 0.000 2.307 612 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 612 L C -1.212 175.791 176.870 0.222 0.000 1.023 612 L CA -0.246 54.736 54.840 0.236 0.000 0.810 612 L CB 1.972 44.146 42.059 0.191 0.000 1.231 612 L HN 0.734 nan 8.230 nan 0.000 0.423 613 T N 5.130 119.839 114.554 0.259 0.000 2.879 613 T HA 0.647 4.997 4.350 -0.000 0.000 0.290 613 T C -0.890 174.001 174.700 0.318 0.000 0.993 613 T CA -0.340 61.872 62.100 0.186 0.000 0.975 613 T CB 1.231 70.163 68.868 0.107 0.000 0.981 613 T HN 0.489 nan 8.240 nan 0.000 0.439 614 F N -0.935 119.110 119.950 0.158 0.000 2.693 614 F HA 0.795 5.322 4.527 -0.000 0.000 0.309 614 F C -1.173 174.701 175.800 0.124 0.000 1.129 614 F CA -0.966 57.107 58.000 0.122 0.000 0.948 614 F CB 1.103 40.166 39.000 0.106 0.000 1.315 614 F HN 0.348 nan 8.300 nan 0.000 0.447 615 T N 3.482 118.194 114.554 0.264 0.000 2.841 615 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 615 T C -1.190 173.655 174.700 0.241 0.000 1.000 615 T CA -0.484 61.706 62.100 0.150 0.000 0.977 615 T CB 1.425 70.332 68.868 0.065 0.000 0.979 615 T HN 0.841 nan 8.240 nan 0.000 0.446 616 M N 3.103 122.842 119.600 0.231 0.000 2.149 616 M HA 0.492 4.972 4.480 -0.000 0.000 0.273 616 M C 0.523 176.904 176.300 0.134 0.000 0.972 616 M CA 0.275 55.695 55.300 0.199 0.000 0.984 616 M CB 0.562 33.329 32.600 0.277 0.000 1.699 616 M HN 0.922 nan 8.290 nan 0.000 0.462 617 G N 4.007 112.855 108.800 0.080 0.000 2.561 617 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.289 617 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.289 617 G C 0.019 174.940 174.900 0.034 0.000 1.169 617 G CA 0.558 45.691 45.100 0.055 0.000 0.980 617 G HN 0.719 nan 8.290 nan 0.000 0.550 618 D N 1.212 121.624 120.400 0.020 0.000 2.369 618 D HA 0.187 4.827 4.640 -0.000 0.000 0.211 618 D C 1.106 177.376 176.300 -0.049 0.000 1.077 618 D CA 0.446 54.441 54.000 -0.010 0.000 0.842 618 D CB 0.368 41.162 40.800 -0.010 0.000 0.947 618 D HN 0.314 nan 8.370 nan 0.000 0.509 619 Q N 0.202 119.961 119.800 -0.067 0.000 2.205 619 Q HA 0.392 4.732 4.340 -0.000 0.000 0.249 619 Q C -0.385 175.440 176.000 -0.292 0.000 0.948 619 Q CA 0.112 55.779 55.803 -0.226 0.000 0.895 619 Q CB 1.964 30.495 28.738 -0.344 0.000 1.249 619 Q HN -0.121 nan 8.270 nan 0.000 0.458 620 T N 2.335 116.609 114.554 -0.467 0.000 2.906 620 T HA 0.391 4.741 4.350 -0.000 0.000 0.302 620 T C -1.088 173.258 174.700 -0.590 0.000 1.002 620 T CA -0.412 61.452 62.100 -0.394 0.000 0.988 620 T CB 0.030 68.767 68.868 -0.217 0.000 0.972 620 T HN 0.223 nan 8.240 nan 0.000 0.447 621 Y N 2.542 122.515 120.300 -0.545 0.000 2.316 621 Y HA 0.397 4.947 4.550 -0.000 0.000 0.331 621 Y C 0.788 176.480 175.900 -0.346 0.000 1.083 621 Y CA -0.847 56.939 58.100 -0.524 0.000 1.206 621 Y CB 0.631 38.549 38.460 -0.903 0.000 1.195 621 Y HN 0.522 nan 8.280 nan 0.000 0.497 622 N N 2.788 121.461 118.700 -0.043 0.000 2.626 622 N HA 0.303 5.043 4.740 -0.000 0.000 0.242 622 N C -1.185 174.377 175.510 0.087 0.000 1.005 622 N CA -0.626 52.428 53.050 0.007 0.000 0.905 622 N CB 1.016 39.490 38.487 -0.021 0.000 1.128 622 N HN 0.542 nan 8.380 nan 0.000 0.512 623 E N 1.413 121.700 120.200 0.146 0.000 2.207 623 E HA 0.570 4.920 4.350 -0.000 0.000 0.270 623 E C -0.880 175.808 176.600 0.147 0.000 0.927 623 E CA -0.435 56.103 56.400 0.229 0.000 0.799 623 E CB 1.494 31.427 29.700 0.389 0.000 1.172 623 E HN 0.351 nan 8.360 nan 0.000 0.404 624 M N 1.242 120.868 119.600 0.042 0.000 2.501 624 M HA 0.704 5.184 4.480 -0.000 0.000 0.293 624 M C -0.575 175.456 176.300 -0.448 0.000 1.192 624 M CA -0.599 54.551 55.300 -0.251 0.000 0.886 624 M CB 2.639 35.141 32.600 -0.162 0.000 1.710 624 M HN 0.603 nan 8.290 nan 0.000 0.457 625 G N 0.702 108.868 108.800 -1.058 0.000 2.677 625 G HA2 0.610 4.570 3.960 -0.000 0.000 0.291 625 G HA3 0.610 4.570 3.960 -0.000 0.000 0.291 625 G C -2.363 172.253 174.900 -0.472 0.000 1.435 625 G CA -0.539 44.136 45.100 -0.710 0.000 0.826 625 G HN 0.512 nan 8.290 nan 0.000 0.491 626 D N -0.084 120.247 120.400 -0.115 0.000 2.192 626 D HA 0.539 5.179 4.640 -0.000 0.000 0.246 626 D C -0.135 176.229 176.300 0.106 0.000 1.042 626 D CA -0.111 53.900 54.000 0.018 0.000 0.847 626 D CB 2.137 42.951 40.800 0.023 0.000 1.186 626 D HN 0.212 nan 8.370 nan 0.000 0.461 627 V N 2.099 122.122 119.914 0.183 0.000 2.417 627 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 627 V C 0.188 176.436 176.094 0.257 0.000 1.024 627 V CA -0.653 61.722 62.300 0.124 0.000 0.861 627 V CB 1.703 33.554 31.823 0.048 0.000 0.985 627 V HN 0.570 nan 8.190 nan 0.000 0.436 628 D N 1.682 122.159 120.400 0.129 0.000 2.514 628 D HA 0.007 4.647 4.640 -0.000 0.000 0.225 628 D C 0.673 177.070 176.300 0.161 0.000 1.159 628 D CA -0.106 54.039 54.000 0.241 0.000 0.823 628 D CB 0.241 41.132 40.800 0.153 0.000 1.097 628 D HN 0.349 nan 8.370 nan 0.000 0.519 629 Q N 0.693 120.442 119.800 -0.084 0.000 3.247 629 Q HA 0.228 4.568 4.340 -0.000 0.000 0.326 629 Q C -0.903 174.947 176.000 -0.250 0.000 1.402 629 Q CA -0.049 55.694 55.803 -0.101 0.000 0.994 629 Q CB -0.340 28.343 28.738 -0.091 0.000 1.647 629 Q HN 0.287 nan 8.270 nan 0.000 0.523 630 F N 1.017 120.964 119.950 -0.005 0.000 2.399 630 F HA 0.377 4.904 4.527 -0.000 0.000 0.328 630 F C -1.714 173.959 175.800 -0.212 0.000 1.084 630 F CA -2.658 55.220 58.000 -0.203 0.000 1.053 630 F CB 0.564 39.586 39.000 0.036 0.000 1.209 630 F HN 0.125 nan 8.300 nan 0.000 0.502 631 P HA 0.101 nan 4.420 nan 0.000 0.271 631 P C -2.508 174.980 177.300 0.314 0.000 1.216 631 P CA -1.017 62.094 63.100 0.019 0.000 0.771 631 P CB -0.098 31.564 31.700 -0.064 0.000 0.864 632 P HA 0.013 nan 4.420 nan 0.000 0.265 632 P C -1.881 175.332 177.300 -0.145 0.000 1.193 632 P CA -1.202 61.925 63.100 0.045 0.000 0.765 632 P CB -0.146 31.553 31.700 -0.001 0.000 0.823 633 P HA -0.192 nan 4.420 nan 0.000 0.218 633 P C 1.160 177.985 177.300 -0.790 0.000 1.146 633 P CA 1.526 63.775 63.100 -1.418 0.000 0.813 633 P CB 0.018 31.072 31.700 -1.078 0.000 0.778 634 E N -0.021 119.968 120.200 -0.353 0.000 2.049 634 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 634 E C 1.646 178.211 176.600 -0.058 0.000 1.007 634 E CA 2.101 58.401 56.400 -0.167 0.000 0.809 634 E CB -1.361 28.282 29.700 -0.094 0.000 0.749 634 E HN 0.370 nan 8.360 nan 0.000 0.450 635 T N -2.038 112.530 114.554 0.022 0.000 3.380 635 T HA 0.003 4.353 4.350 -0.000 0.000 0.250 635 T C 0.440 175.329 174.700 0.314 0.000 1.082 635 T CA -0.280 61.902 62.100 0.138 0.000 0.968 635 T CB -0.298 68.647 68.868 0.128 0.000 1.027 635 T HN 0.155 nan 8.240 nan 0.000 0.575 636 W N 1.510 122.813 121.300 0.005 0.000 2.576 636 W HA 0.403 5.063 4.660 -0.000 0.000 0.270 636 W C 2.292 178.822 176.519 0.019 0.000 1.255 636 W CA -0.354 56.999 57.345 0.014 0.000 1.314 636 W CB -1.014 28.453 29.460 0.010 0.000 1.101 636 W HN 0.455 nan 8.180 nan 0.000 0.595 637 G N -0.129 108.811 108.800 0.234 0.000 2.433 637 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 637 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 637 G C 0.894 175.858 174.900 0.107 0.000 1.186 637 G CA 0.905 46.088 45.100 0.137 0.000 0.779 637 G HN 0.136 nan 8.290 nan 0.000 0.543 638 S N 0.569 116.332 115.700 0.104 0.000 2.509 638 S HA 0.300 4.770 4.470 -0.000 0.000 0.287 638 S C 0.344 174.995 174.600 0.086 0.000 1.248 638 S CA -0.707 57.542 58.200 0.082 0.000 1.089 638 S CB -0.001 63.243 63.200 0.075 0.000 0.900 638 S HN 0.064 nan 8.310 nan 0.000 0.496 639 L N 0.000 121.262 121.223 0.065 0.000 2.949 639 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 639 L CA 0.000 54.873 54.840 0.055 0.000 0.813 639 L CB 0.000 42.083 42.059 0.040 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502