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_D 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 0.000 175.540 175.510 0.050 0.000 1.280 511 N CA 0.000 53.074 53.050 0.040 0.000 0.885 511 N CB 0.000 38.512 38.487 0.042 0.000 1.341 512 I N 3.516 124.128 120.570 0.069 0.000 2.581 512 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 512 I C 0.685 176.861 176.117 0.098 0.000 1.129 512 I CA 0.079 61.438 61.300 0.098 0.000 1.397 512 I CB -0.155 37.925 38.000 0.133 0.000 1.399 512 I HN 0.282 nan 8.210 nan 0.000 0.537 513 L N 7.955 129.222 121.223 0.074 0.000 2.421 513 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 513 L C -1.919 174.938 176.870 -0.022 0.000 1.122 513 L CA -1.703 53.148 54.840 0.019 0.000 0.804 513 L CB 0.893 42.950 42.059 -0.003 0.000 1.150 513 L HN 0.342 nan 8.230 nan 0.000 0.457 514 P HA 0.106 nan 4.420 nan 0.000 0.271 514 P C -0.926 176.195 177.300 -0.298 0.000 1.218 514 P CA -0.229 62.623 63.100 -0.414 0.000 0.780 514 P CB 0.731 32.027 31.700 -0.674 0.000 0.901 515 V N 2.647 122.353 119.914 -0.347 0.000 2.435 515 V HA 0.243 4.363 4.120 -0.000 0.000 0.290 515 V C 0.372 176.275 176.094 -0.317 0.000 1.030 515 V CA -0.328 61.822 62.300 -0.250 0.000 0.881 515 V CB 1.574 33.288 31.823 -0.182 0.000 0.983 515 V HN 0.481 nan 8.190 nan 0.000 0.445 516 T N 4.416 118.823 114.554 -0.244 0.000 2.782 516 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 516 T C 1.096 175.646 174.700 -0.251 0.000 0.944 516 T CA -0.097 61.861 62.100 -0.237 0.000 1.001 516 T CB 1.028 69.795 68.868 -0.169 0.000 0.932 516 T HN 0.416 nan 8.240 nan 0.000 0.524 517 V N 2.825 122.517 119.914 -0.370 0.000 2.407 517 V HA 0.040 4.160 4.120 -0.000 0.000 0.245 517 V C 0.227 176.246 176.094 -0.124 0.000 1.041 517 V CA 1.139 63.199 62.300 -0.401 0.000 1.040 517 V CB -0.213 31.094 31.823 -0.861 0.000 0.671 517 V HN 0.807 nan 8.190 nan 0.000 0.455 518 Y N -0.299 119.818 120.300 -0.304 0.000 2.470 518 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 518 Y C -1.356 174.420 175.900 -0.206 0.000 1.021 518 Y CA -1.651 56.333 58.100 -0.193 0.000 1.025 518 Y CB 2.035 40.346 38.460 -0.250 0.000 1.266 518 Y HN 0.065 nan 8.280 nan 0.000 0.448 519 D N 4.328 124.362 120.400 -0.611 0.000 2.934 519 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 519 D C -1.585 174.448 176.300 -0.444 0.000 1.293 519 D CA 0.015 53.750 54.000 -0.441 0.000 0.812 519 D CB 0.336 40.993 40.800 -0.238 0.000 1.439 519 D HN 0.715 nan 8.370 nan 0.000 0.555 520 Q N 0.594 120.044 119.800 -0.584 0.000 2.359 520 Q HA 0.365 4.705 4.340 -0.000 0.000 0.274 520 Q C -0.575 175.521 176.000 0.160 0.000 1.074 520 Q CA -0.812 54.885 55.803 -0.177 0.000 0.810 520 Q CB 1.951 30.583 28.738 -0.176 0.000 1.342 520 Q HN 0.358 nan 8.270 nan 0.000 0.427 521 H N 0.398 119.423 119.070 -0.075 0.000 2.936 521 H HA -0.221 4.335 4.556 -0.000 0.000 0.276 521 H C 0.939 176.254 175.328 -0.022 0.000 1.216 521 H CA 1.527 57.561 56.048 -0.024 0.000 1.132 521 H CB -1.753 28.009 29.762 -0.000 0.000 1.303 521 H HN 1.105 nan 8.280 nan 0.000 0.370 522 G N -0.938 107.887 108.800 0.041 0.000 2.304 522 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.252 522 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.252 522 G C 0.449 175.384 174.900 0.059 0.000 1.014 522 G CA 0.156 45.250 45.100 -0.010 0.000 0.619 522 G HN 0.657 nan 8.290 nan 0.000 0.525 523 F N 3.245 123.132 119.950 -0.105 0.000 2.541 523 F HA 0.492 5.019 4.527 -0.000 0.000 0.378 523 F C 0.865 176.600 175.800 -0.107 0.000 1.068 523 F CA -0.668 57.255 58.000 -0.129 0.000 1.199 523 F CB 0.329 39.206 39.000 -0.205 0.000 1.091 523 F HN -0.018 nan 8.300 nan 0.000 0.555 524 R N 8.030 128.436 120.500 -0.156 0.000 2.480 524 R HA 0.507 4.847 4.340 -0.000 0.000 0.306 524 R C -1.157 174.904 176.300 -0.399 0.000 0.958 524 R CA -0.820 55.122 56.100 -0.264 0.000 0.861 524 R CB 2.276 32.488 30.300 -0.145 0.000 1.171 524 R HN 0.667 nan 8.270 nan 0.000 0.445 525 I N 5.145 125.474 120.570 -0.401 0.000 2.410 525 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 525 I C -0.186 175.750 176.117 -0.301 0.000 1.009 525 I CA -0.622 60.439 61.300 -0.398 0.000 1.111 525 I CB 1.446 39.136 38.000 -0.516 0.000 1.262 525 I HN 0.304 nan 8.210 nan 0.000 0.443 526 L N 5.159 126.259 121.223 -0.206 0.000 2.322 526 L HA 0.583 4.922 4.340 -0.000 0.000 0.269 526 L C -0.989 175.850 176.870 -0.050 0.000 1.012 526 L CA -0.837 53.874 54.840 -0.215 0.000 0.815 526 L CB 2.052 43.976 42.059 -0.225 0.000 1.295 526 L HN 0.327 nan 8.230 nan 0.000 0.438 527 F N 0.626 120.261 119.950 -0.524 0.000 2.427 527 F HA 0.411 4.938 4.527 -0.000 0.000 0.346 527 F C 0.387 175.604 175.800 -0.972 0.000 1.120 527 F CA -0.792 56.817 58.000 -0.651 0.000 1.033 527 F CB 0.852 39.429 39.000 -0.706 0.000 1.126 527 F HN 0.260 nan 8.300 nan 0.000 0.462 528 H N 4.827 123.559 119.070 -0.564 0.000 2.587 528 H HA 0.277 4.833 4.556 -0.000 0.000 0.325 528 H C -0.901 174.103 175.328 -0.540 0.000 1.012 528 H CA -0.445 55.294 56.048 -0.515 0.000 1.213 528 H CB 1.148 30.749 29.762 -0.269 0.000 1.431 528 H HN 0.371 nan 8.280 nan 0.000 0.492 529 F N 1.999 121.936 119.950 -0.021 0.000 2.420 529 F HA 0.500 5.027 4.527 -0.000 0.000 0.352 529 F C 0.722 176.485 175.800 -0.062 0.000 1.108 529 F CA -0.522 57.431 58.000 -0.078 0.000 1.162 529 F CB 1.078 40.019 39.000 -0.098 0.000 1.118 529 F HN 0.471 nan 8.300 nan 0.000 0.510 530 A N 4.007 126.877 122.820 0.084 0.000 2.530 530 A HA 0.880 5.200 4.320 -0.000 0.000 0.288 530 A C -1.201 176.375 177.584 -0.013 0.000 1.172 530 A CA -0.999 51.054 52.037 0.027 0.000 0.733 530 A CB 1.986 20.985 19.000 -0.002 0.000 1.320 530 A HN 0.781 nan 8.150 nan 0.000 0.419 531 R N 0.181 120.680 120.500 -0.002 0.000 2.740 531 R HA 0.451 4.791 4.340 -0.000 0.000 0.282 531 R C -1.370 174.931 176.300 0.002 0.000 0.969 531 R CA -0.537 55.563 56.100 -0.001 0.000 0.918 531 R CB 1.443 31.759 30.300 0.027 0.000 1.175 531 R HN 0.768 nan 8.270 nan 0.000 0.464 532 D N 4.265 124.667 120.400 0.004 0.000 2.382 532 D HA 0.045 4.685 4.640 -0.000 0.000 0.259 532 D C -1.390 174.916 176.300 0.009 0.000 1.224 532 D CA -1.652 52.350 54.000 0.003 0.000 0.894 532 D CB 1.364 42.168 40.800 0.006 0.000 1.127 532 D HN 0.331 nan 8.370 nan 0.000 0.487 533 P HA -0.015 nan 4.420 nan 0.000 0.234 533 P C -0.011 177.294 177.300 0.009 0.000 1.167 533 P CA 0.525 63.629 63.100 0.007 0.000 0.763 533 P CB 0.264 31.965 31.700 0.001 0.000 0.835 534 L N 0.032 121.260 121.223 0.009 0.000 2.322 534 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 534 L C -2.206 174.672 176.870 0.014 0.000 1.012 534 L CA -2.946 51.899 54.840 0.010 0.000 0.815 534 L CB 0.960 43.023 42.059 0.007 0.000 1.295 534 L HN -0.368 nan 8.230 nan 0.000 0.438 535 P HA 0.112 nan 4.420 nan 0.000 0.261 535 P C -0.286 177.027 177.300 0.020 0.000 1.165 535 P CA 0.304 63.415 63.100 0.018 0.000 0.759 535 P CB 0.399 32.108 31.700 0.015 0.000 0.772 536 G N 1.990 110.805 108.800 0.026 0.000 2.488 536 G HA2 0.351 4.311 3.960 -0.000 0.000 0.301 536 G HA3 0.351 4.311 3.960 -0.000 0.000 0.301 536 G C -1.386 173.539 174.900 0.041 0.000 1.339 536 G CA -1.032 44.086 45.100 0.030 0.000 0.803 536 G HN 0.375 nan 8.290 nan 0.000 0.482 537 R N 0.387 120.915 120.500 0.047 0.000 2.537 537 R HA 0.308 4.648 4.340 -0.000 0.000 0.280 537 R C 0.755 177.107 176.300 0.088 0.000 1.058 537 R CA 0.084 56.219 56.100 0.059 0.000 1.057 537 R CB 0.855 31.191 30.300 0.060 0.000 0.973 537 R HN 0.335 nan 8.270 nan 0.000 0.438 538 S N 1.445 117.199 115.700 0.090 0.000 2.607 538 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 538 S C 0.764 175.483 174.600 0.197 0.000 0.969 538 S CA 0.788 59.066 58.200 0.129 0.000 0.927 538 S CB -0.090 63.161 63.200 0.084 0.000 0.772 538 S HN 0.704 nan 8.310 nan 0.000 0.533 539 D N 0.502 121.007 120.400 0.175 0.000 2.402 539 D HA 0.086 4.726 4.640 -0.000 0.000 0.216 539 D C -0.084 176.429 176.300 0.355 0.000 1.128 539 D CA -0.019 54.106 54.000 0.208 0.000 0.833 539 D CB 0.076 40.920 40.800 0.074 0.000 0.971 539 D HN 0.100 nan 8.370 nan 0.000 0.503 540 V N 1.556 121.652 119.914 0.303 0.000 2.409 540 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 540 V C -0.597 175.538 176.094 0.068 0.000 1.020 540 V CA -0.994 61.422 62.300 0.193 0.000 0.848 540 V CB 1.771 33.651 31.823 0.096 0.000 0.990 540 V HN 0.117 nan 8.190 nan 0.000 0.430 541 L N 6.465 127.584 121.223 -0.174 0.000 2.307 541 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 541 L C -0.426 176.303 176.870 -0.235 0.000 1.023 541 L CA 0.010 54.553 54.840 -0.495 0.000 0.810 541 L CB 1.843 43.068 42.059 -1.390 0.000 1.231 541 L HN 0.422 nan 8.230 nan 0.000 0.423 542 V N 6.153 125.974 119.914 -0.154 0.000 2.383 542 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 542 V C -0.332 175.724 176.094 -0.063 0.000 1.036 542 V CA -0.497 61.753 62.300 -0.085 0.000 0.889 542 V CB 1.517 33.304 31.823 -0.059 0.000 0.985 542 V HN 0.537 nan 8.190 nan 0.000 0.459 543 V N 6.476 126.337 119.914 -0.089 0.000 2.334 543 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 543 V C -0.058 175.885 176.094 -0.252 0.000 1.016 543 V CA -0.580 61.624 62.300 -0.161 0.000 0.832 543 V CB 1.711 33.410 31.823 -0.208 0.000 0.999 543 V HN 0.589 nan 8.190 nan 0.000 0.439 544 V N 6.124 125.901 119.914 -0.229 0.000 2.348 544 V HA 0.309 4.429 4.120 -0.000 0.000 0.270 544 V C 0.163 176.122 176.094 -0.224 0.000 1.037 544 V CA -0.449 61.732 62.300 -0.198 0.000 0.872 544 V CB 1.645 33.380 31.823 -0.146 0.000 1.002 544 V HN 0.667 nan 8.190 nan 0.000 0.464 545 V N 5.751 125.496 119.914 -0.281 0.000 2.333 545 V HA 0.724 4.844 4.120 -0.000 0.000 0.274 545 V C 0.281 176.262 176.094 -0.188 0.000 1.028 545 V CA 0.070 62.209 62.300 -0.270 0.000 0.851 545 V CB 1.443 32.962 31.823 -0.505 0.000 1.000 545 V HN 0.961 nan 8.190 nan 0.000 0.456 546 S N 7.428 123.070 115.700 -0.096 0.000 2.549 546 S HA 0.863 5.333 4.470 -0.000 0.000 0.297 546 S C -0.636 173.897 174.600 -0.112 0.000 1.115 546 S CA -0.920 57.222 58.200 -0.097 0.000 1.059 546 S CB 1.675 64.820 63.200 -0.093 0.000 1.046 546 S HN 0.847 nan 8.310 nan 0.000 0.506 547 M N 2.689 122.241 119.600 -0.079 0.000 2.263 547 M HA 0.520 5.000 4.480 -0.000 0.000 0.295 547 M C -1.858 174.482 176.300 0.068 0.000 1.028 547 M CA -0.497 54.772 55.300 -0.052 0.000 0.921 547 M CB 1.775 34.378 32.600 0.006 0.000 1.601 547 M HN 0.493 nan 8.290 nan 0.000 0.440 548 L N 1.624 122.896 121.223 0.083 0.000 2.439 548 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 548 L C -0.272 176.700 176.870 0.171 0.000 0.972 548 L CA -0.071 54.838 54.840 0.115 0.000 0.836 548 L CB 2.245 44.337 42.059 0.054 0.000 1.255 548 L HN 0.758 nan 8.230 nan 0.000 0.404 549 S N 0.746 116.551 115.700 0.175 0.000 2.687 549 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 549 S C 0.461 175.087 174.600 0.044 0.000 1.170 549 S CA -0.175 58.099 58.200 0.123 0.000 1.008 549 S CB 1.358 64.564 63.200 0.010 0.000 1.026 549 S HN 0.677 nan 8.310 nan 0.000 0.541 550 T N 1.803 116.306 114.554 -0.085 0.000 3.087 550 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 550 T C 0.055 174.637 174.700 -0.196 0.000 0.956 550 T CA 0.059 61.911 62.100 -0.413 0.000 0.894 550 T CB 0.231 68.793 68.868 -0.510 0.000 1.160 550 T HN 0.759 nan 8.240 nan 0.000 0.532 551 A N 2.652 125.458 122.820 -0.024 0.000 2.454 551 A HA 0.462 4.782 4.320 -0.000 0.000 0.260 551 A C -1.406 176.224 177.584 0.077 0.000 1.106 551 A CA -1.040 51.009 52.037 0.021 0.000 0.780 551 A CB 0.294 19.313 19.000 0.032 0.000 1.044 551 A HN 0.057 nan 8.150 nan 0.000 0.498 552 P HA -0.096 nan 4.420 nan 0.000 0.234 552 P C -0.146 177.206 177.300 0.087 0.000 1.162 552 P CA 1.194 64.355 63.100 0.102 0.000 0.759 552 P CB -0.001 31.743 31.700 0.074 0.000 0.813 553 Q N -0.636 119.210 119.800 0.077 0.000 2.351 553 Q HA 0.534 4.874 4.340 -0.000 0.000 0.273 553 Q C -2.783 173.250 176.000 0.056 0.000 1.077 553 Q CA -3.039 52.804 55.803 0.067 0.000 0.843 553 Q CB 0.698 29.479 28.738 0.072 0.000 1.367 553 Q HN -0.106 nan 8.270 nan 0.000 0.449 554 P HA 0.129 nan 4.420 nan 0.000 0.271 554 P C -0.695 176.608 177.300 0.006 0.000 1.233 554 P CA 0.097 63.209 63.100 0.021 0.000 0.789 554 P CB 0.687 32.400 31.700 0.021 0.000 0.951 555 I N 1.241 121.784 120.570 -0.046 0.000 2.498 555 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 555 I C 0.589 176.678 176.117 -0.046 0.000 1.032 555 I CA -0.806 60.448 61.300 -0.076 0.000 1.073 555 I CB 1.976 39.773 38.000 -0.338 0.000 1.251 555 I HN 0.371 nan 8.210 nan 0.000 0.426 556 R N 4.572 125.089 120.500 0.029 0.000 2.795 556 R HA 0.468 4.808 4.340 -0.000 0.000 0.268 556 R C -0.666 175.682 176.300 0.080 0.000 1.041 556 R CA -0.625 55.497 56.100 0.038 0.000 0.927 556 R CB 0.855 31.174 30.300 0.033 0.000 1.235 556 R HN 0.687 nan 8.270 nan 0.000 0.463 557 N N 0.078 118.819 118.700 0.068 0.000 2.735 557 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 557 N C -0.468 175.115 175.510 0.121 0.000 1.083 557 N CA 1.051 54.150 53.050 0.082 0.000 0.703 557 N CB -1.291 37.239 38.487 0.072 0.000 1.005 557 N HN 0.555 nan 8.380 nan 0.000 0.550 558 I N 0.829 121.475 120.570 0.127 0.000 2.556 558 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 558 I C 0.684 176.914 176.117 0.188 0.000 1.114 558 I CA 0.005 61.416 61.300 0.185 0.000 1.418 558 I CB 0.774 38.863 38.000 0.149 0.000 1.394 558 I HN -0.195 nan 8.210 nan 0.000 0.552 559 V N 6.990 127.041 119.914 0.229 0.000 2.524 559 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 559 V C -0.700 175.550 176.094 0.259 0.000 1.035 559 V CA -0.637 61.783 62.300 0.200 0.000 0.867 559 V CB 1.564 33.466 31.823 0.132 0.000 1.004 559 V HN 0.401 nan 8.190 nan 0.000 0.426 560 F N 4.200 124.213 119.950 0.104 0.000 2.391 560 F HA 0.606 5.133 4.527 0.000 0.000 0.359 560 F C 0.372 176.239 175.800 0.112 0.000 1.122 560 F CA 0.024 58.090 58.000 0.109 0.000 1.120 560 F CB 1.204 40.250 39.000 0.077 0.000 1.142 560 F HN 0.543 nan 8.300 nan 0.000 0.483 561 Q N 2.945 122.557 119.800 -0.312 0.000 2.306 561 Q HA 0.645 4.985 4.340 -0.000 0.000 0.265 561 Q C -1.068 174.732 176.000 -0.334 0.000 1.022 561 Q CA -1.094 54.588 55.803 -0.201 0.000 0.853 561 Q CB 2.294 30.977 28.738 -0.091 0.000 1.327 561 Q HN 0.519 nan 8.270 nan 0.000 0.449 562 S N 0.519 116.153 115.700 -0.110 0.000 2.619 562 S HA 0.736 5.206 4.470 -0.000 0.000 0.280 562 S C -1.554 173.069 174.600 0.037 0.000 1.150 562 S CA -0.627 57.569 58.200 -0.007 0.000 0.978 562 S CB 1.626 64.902 63.200 0.127 0.000 1.041 562 S HN 0.643 nan 8.310 nan 0.000 0.485 563 A N 2.531 125.379 122.820 0.048 0.000 2.355 563 A HA 0.900 5.220 4.320 -0.000 0.000 0.317 563 A C -0.225 177.396 177.584 0.062 0.000 1.094 563 A CA -0.770 51.292 52.037 0.042 0.000 0.764 563 A CB 0.905 19.914 19.000 0.016 0.000 1.230 563 A HN 1.051 nan 8.150 nan 0.000 0.448 564 V N -0.319 119.622 119.914 0.044 0.000 3.113 564 V HA 0.826 4.946 4.120 -0.000 0.000 0.316 564 V C -2.742 173.360 176.094 0.015 0.000 1.125 564 V CA -2.358 59.960 62.300 0.030 0.000 1.026 564 V CB 0.651 32.481 31.823 0.012 0.000 1.080 564 V HN 0.706 nan 8.190 nan 0.000 0.444 565 P HA 0.250 nan 4.420 nan 0.000 0.270 565 P C 0.317 177.617 177.300 -0.000 0.000 1.227 565 P CA -0.321 62.779 63.100 0.001 0.000 0.788 565 P CB 0.448 32.144 31.700 -0.007 0.000 0.926 566 K N 1.002 121.402 120.400 -0.001 0.000 2.217 566 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 566 K C 1.524 178.123 176.600 -0.001 0.000 1.051 566 K CA 1.047 57.334 56.287 0.001 0.000 0.952 566 K CB -0.864 31.636 32.500 0.000 0.000 0.736 566 K HN 0.402 nan 8.250 nan 0.000 0.453 567 V N -1.427 118.484 119.914 -0.005 0.000 3.305 567 V HA 0.076 4.196 4.120 -0.000 0.000 0.269 567 V C 0.970 177.061 176.094 -0.006 0.000 1.157 567 V CA 0.377 62.672 62.300 -0.008 0.000 1.157 567 V CB -0.564 31.249 31.823 -0.017 0.000 0.772 567 V HN 0.016 nan 8.190 nan 0.000 0.498 568 M N 0.650 120.250 119.600 -0.001 0.000 2.598 568 M HA 0.532 5.012 4.480 -0.000 0.000 0.317 568 M C -0.351 175.960 176.300 0.018 0.000 1.201 568 M CA -0.467 54.840 55.300 0.011 0.000 0.971 568 M CB 2.192 34.797 32.600 0.007 0.000 1.657 568 M HN 0.060 nan 8.290 nan 0.000 0.470 569 K N 0.741 121.159 120.400 0.030 0.000 2.267 569 K HA 0.761 5.081 4.320 -0.000 0.000 0.246 569 K C -1.903 174.719 176.600 0.037 0.000 0.954 569 K CA -0.786 55.519 56.287 0.030 0.000 0.824 569 K CB 2.288 34.806 32.500 0.029 0.000 1.167 569 K HN 0.534 nan 8.250 nan 0.000 0.431 570 V N 3.617 123.552 119.914 0.036 0.000 2.524 570 V HA 0.462 4.582 4.120 -0.000 0.000 0.297 570 V C -1.748 174.369 176.094 0.039 0.000 1.035 570 V CA -0.689 61.636 62.300 0.042 0.000 0.867 570 V CB 1.502 33.359 31.823 0.056 0.000 1.004 570 V HN 0.772 nan 8.190 nan 0.000 0.426 571 K N 7.242 127.662 120.400 0.033 0.000 2.281 571 K HA 0.493 4.813 4.320 -0.000 0.000 0.272 571 K C -1.066 175.553 176.600 0.032 0.000 1.048 571 K CA -0.501 55.804 56.287 0.030 0.000 0.898 571 K CB 0.944 33.458 32.500 0.022 0.000 1.128 571 K HN 0.657 nan 8.250 nan 0.000 0.460 572 L N 6.005 127.253 121.223 0.043 0.000 2.295 572 L HA 0.228 4.568 4.340 -0.000 0.000 0.288 572 L C 0.259 177.152 176.870 0.039 0.000 1.079 572 L CA -0.221 54.651 54.840 0.054 0.000 0.830 572 L CB 0.946 43.054 42.059 0.082 0.000 1.200 572 L HN 0.722 nan 8.230 nan 0.000 0.438 573 Q N 4.722 124.536 119.800 0.023 0.000 2.471 573 Q HA 0.319 4.659 4.340 -0.000 0.000 0.223 573 Q C -2.078 173.936 176.000 0.024 0.000 1.045 573 Q CA -1.688 54.124 55.803 0.015 0.000 0.956 573 Q CB -0.039 28.698 28.738 -0.002 0.000 1.249 573 Q HN 0.374 nan 8.270 nan 0.000 0.549 574 P HA 0.226 nan 4.420 nan 0.000 0.279 574 P C -2.331 174.980 177.300 0.018 0.000 1.239 574 P CA -1.218 61.897 63.100 0.026 0.000 0.789 574 P CB 0.064 31.776 31.700 0.021 0.000 0.933 575 P HA 0.029 nan 4.420 nan 0.000 0.274 575 P C 0.610 177.916 177.300 0.010 0.000 1.237 575 P CA -0.123 62.987 63.100 0.016 0.000 0.793 575 P CB 0.542 32.266 31.700 0.039 0.000 0.977 576 S N 0.025 115.724 115.700 -0.001 0.000 2.555 576 S HA 0.220 4.690 4.470 -0.000 0.000 0.230 576 S C 0.872 175.476 174.600 0.007 0.000 0.978 576 S CA 0.507 58.705 58.200 -0.003 0.000 0.934 576 S CB -0.864 62.328 63.200 -0.014 0.000 0.766 576 S HN 0.841 nan 8.310 nan 0.000 0.533 577 G N -1.604 107.205 108.800 0.016 0.000 2.506 577 G HA2 0.474 4.434 3.960 -0.000 0.000 0.292 577 G HA3 0.474 4.434 3.960 -0.000 0.000 0.292 577 G C -0.317 174.605 174.900 0.036 0.000 1.425 577 G CA -0.017 45.097 45.100 0.022 0.000 0.788 577 G HN -0.016 nan 8.290 nan 0.000 0.490 578 T N -0.581 113.994 114.554 0.035 0.000 2.958 578 T HA 0.303 4.653 4.350 -0.000 0.000 0.256 578 T C 0.146 174.868 174.700 0.037 0.000 0.983 578 T CA 0.967 63.095 62.100 0.046 0.000 0.924 578 T CB 0.091 68.985 68.868 0.043 0.000 1.136 578 T HN 0.785 nan 8.240 nan 0.000 0.506 579 E N 0.404 120.616 120.200 0.019 0.000 2.366 579 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 579 E C -1.485 175.108 176.600 -0.012 0.000 0.923 579 E CA -0.922 55.477 56.400 -0.003 0.000 0.761 579 E CB 1.354 31.056 29.700 0.004 0.000 1.231 579 E HN 0.050 nan 8.360 nan 0.000 0.443 580 L N 2.089 123.284 121.223 -0.046 0.000 2.375 580 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 580 L C -1.945 174.915 176.870 -0.017 0.000 1.058 580 L CA -2.051 52.772 54.840 -0.028 0.000 0.803 580 L CB 1.190 43.218 42.059 -0.051 0.000 1.212 580 L HN 0.574 nan 8.230 nan 0.000 0.451 581 P HA 0.256 nan 4.420 nan 0.000 0.297 581 P C -1.061 176.258 177.300 0.032 0.000 1.307 581 P CA -0.543 62.565 63.100 0.013 0.000 0.773 581 P CB 0.796 32.502 31.700 0.010 0.000 1.265 582 A N -0.071 122.772 122.820 0.039 0.000 2.366 582 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 582 A C 0.109 177.764 177.584 0.120 0.000 1.084 582 A CA -0.364 51.718 52.037 0.074 0.000 0.794 582 A CB -0.690 18.346 19.000 0.059 0.000 1.034 582 A HN 0.543 nan 8.150 nan 0.000 0.491 583 F N 1.183 121.134 119.950 0.002 0.000 2.490 583 F HA 0.318 4.845 4.527 -0.000 0.000 0.336 583 F C 0.548 176.353 175.800 0.009 0.000 1.178 583 F CA 0.622 58.626 58.000 0.007 0.000 1.301 583 F CB 0.545 39.550 39.000 0.009 0.000 1.175 583 F HN 0.613 nan 8.300 nan 0.000 0.593 584 N N 4.619 122.851 118.700 -0.780 0.000 2.537 584 N HA 0.228 4.968 4.740 -0.000 0.000 0.281 584 N C -2.094 173.013 175.510 -0.672 0.000 1.097 584 N CA -1.546 51.207 53.050 -0.495 0.000 0.964 584 N CB 1.967 40.303 38.487 -0.251 0.000 1.588 584 N HN 0.183 nan 8.380 nan 0.000 0.511 585 P HA -0.061 nan 4.420 nan 0.000 0.218 585 P C 1.261 178.463 177.300 -0.163 0.000 1.148 585 P CA 1.073 64.034 63.100 -0.232 0.000 0.822 585 P CB 0.906 32.570 31.700 -0.060 0.000 0.784 586 I N -1.229 119.260 120.570 -0.135 0.000 2.512 586 I HA -0.026 4.144 4.170 -0.000 0.000 0.247 586 I C 1.214 177.304 176.117 -0.044 0.000 1.094 586 I CA 0.264 61.524 61.300 -0.067 0.000 1.427 586 I CB -0.333 37.633 38.000 -0.056 0.000 1.149 586 I HN -0.289 nan 8.210 nan 0.000 0.438 587 V N 1.281 121.145 119.914 -0.083 0.000 2.924 587 V HA -0.067 4.053 4.120 -0.000 0.000 0.305 587 V C 0.312 176.429 176.094 0.038 0.000 1.073 587 V CA -0.214 62.056 62.300 -0.050 0.000 1.098 587 V CB 0.294 32.069 31.823 -0.081 0.000 1.000 587 V HN 0.269 nan 8.190 nan 0.000 0.484 588 H N 4.926 123.950 119.070 -0.077 0.000 3.253 588 H HA 0.092 4.648 4.556 -0.000 0.000 0.250 588 H C -1.707 173.587 175.328 -0.056 0.000 1.051 588 H CA -1.443 54.570 56.048 -0.059 0.000 1.458 588 H CB 0.090 29.828 29.762 -0.039 0.000 1.549 588 H HN 0.547 nan 8.280 nan 0.000 0.506 589 P HA -0.051 nan 4.420 nan 0.000 0.269 589 P C -0.170 177.157 177.300 0.045 0.000 1.217 589 P CA -0.184 62.932 63.100 0.026 0.000 0.783 589 P CB 1.058 32.795 31.700 0.062 0.000 0.898 590 S N -0.377 115.350 115.700 0.046 0.000 2.726 590 S HA 0.895 5.365 4.470 -0.000 0.000 0.308 590 S C -0.698 173.928 174.600 0.043 0.000 1.115 590 S CA -0.602 57.620 58.200 0.036 0.000 0.965 590 S CB 1.805 65.021 63.200 0.026 0.000 1.145 590 S HN 0.815 nan 8.310 nan 0.000 0.532 591 A N 0.376 123.212 122.820 0.027 0.000 2.606 591 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 591 A C -1.220 176.373 177.584 0.016 0.000 1.082 591 A CA -0.710 51.344 52.037 0.028 0.000 0.685 591 A CB 1.326 20.331 19.000 0.009 0.000 1.284 591 A HN 1.143 nan 8.150 nan 0.000 0.408 592 I N 0.790 121.374 120.570 0.023 0.000 2.412 592 I HA 0.754 4.923 4.170 -0.000 0.000 0.296 592 I C -0.898 175.202 176.117 -0.029 0.000 0.987 592 I CA 0.120 61.425 61.300 0.008 0.000 1.180 592 I CB 1.264 39.286 38.000 0.037 0.000 1.340 592 I HN 0.542 nan 8.210 nan 0.000 0.455 593 T N 7.770 122.298 114.554 -0.043 0.000 2.848 593 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 593 T C -0.833 173.823 174.700 -0.073 0.000 0.995 593 T CA -0.407 61.648 62.100 -0.075 0.000 0.970 593 T CB 1.517 70.338 68.868 -0.078 0.000 0.976 593 T HN 0.681 nan 8.240 nan 0.000 0.441 594 Q N 2.509 122.246 119.800 -0.105 0.000 2.289 594 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 594 Q C -1.577 174.352 176.000 -0.117 0.000 1.038 594 Q CA -0.639 55.112 55.803 -0.088 0.000 0.812 594 Q CB 1.810 30.504 28.738 -0.073 0.000 1.300 594 Q HN 0.481 nan 8.270 nan 0.000 0.427 595 V N 4.194 124.058 119.914 -0.083 0.000 2.567 595 V HA 0.477 4.597 4.120 -0.000 0.000 0.289 595 V C -0.448 175.604 176.094 -0.071 0.000 1.049 595 V CA -0.668 61.577 62.300 -0.093 0.000 0.969 595 V CB 1.165 32.946 31.823 -0.070 0.000 0.995 595 V HN 0.672 nan 8.190 nan 0.000 0.471 596 L N 4.576 125.742 121.223 -0.094 0.000 2.441 596 L HA 0.687 5.027 4.340 -0.000 0.000 0.270 596 L C -0.983 175.861 176.870 -0.044 0.000 0.973 596 L CA -0.302 54.508 54.840 -0.050 0.000 0.842 596 L CB 1.298 43.334 42.059 -0.038 0.000 1.239 596 L HN 0.439 nan 8.230 nan 0.000 0.406 597 L N 4.321 125.534 121.223 -0.016 0.000 2.350 597 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 597 L C -0.336 176.539 176.870 0.007 0.000 1.099 597 L CA -0.430 54.402 54.840 -0.013 0.000 0.808 597 L CB 1.565 43.623 42.059 -0.001 0.000 1.149 597 L HN 0.678 nan 8.230 nan 0.000 0.442 598 L N 2.479 123.702 121.223 -0.000 0.000 2.438 598 L HA 0.743 5.083 4.340 -0.000 0.000 0.270 598 L C -0.840 176.090 176.870 0.099 0.000 0.972 598 L CA -0.441 54.417 54.840 0.031 0.000 0.831 598 L CB 1.900 43.959 42.059 -0.000 0.000 1.273 598 L HN 0.749 nan 8.230 nan 0.000 0.405 599 A N 2.896 125.790 122.820 0.123 0.000 2.287 599 A HA 0.539 4.859 4.320 -0.000 0.000 0.317 599 A C -0.674 177.004 177.584 0.157 0.000 1.220 599 A CA -0.500 51.632 52.037 0.159 0.000 0.835 599 A CB 0.678 19.732 19.000 0.091 0.000 1.180 599 A HN 0.638 nan 8.150 nan 0.000 0.500 600 N N 3.679 122.498 118.700 0.198 0.000 2.886 600 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 600 N C -1.906 173.573 175.510 -0.051 0.000 1.706 600 N CA -2.046 51.020 53.050 0.027 0.000 0.904 600 N CB 1.200 39.628 38.487 -0.098 0.000 1.224 600 N HN 0.317 nan 8.380 nan 0.000 0.488 601 P HA -0.134 nan 4.420 nan 0.000 0.218 601 P C 1.080 178.344 177.300 -0.059 0.000 1.149 601 P CA 0.996 64.081 63.100 -0.025 0.000 0.817 601 P CB 0.701 32.399 31.700 -0.003 0.000 0.785 602 Q N 0.531 120.294 119.800 -0.062 0.000 2.084 602 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 602 Q C 0.571 176.500 176.000 -0.119 0.000 0.978 602 Q CA 1.297 57.056 55.803 -0.074 0.000 0.844 602 Q CB -0.628 28.073 28.738 -0.060 0.000 0.898 602 Q HN 0.212 nan 8.270 nan 0.000 0.426 603 K N 0.077 120.371 120.400 -0.177 0.000 3.235 603 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 603 K C -0.686 175.781 176.600 -0.220 0.000 1.183 603 K CA 0.402 56.519 56.287 -0.283 0.000 0.807 603 K CB -1.326 31.008 32.500 -0.277 0.000 1.297 603 K HN 0.214 nan 8.250 nan 0.000 0.508 604 E N 1.026 121.128 120.200 -0.163 0.000 3.466 604 E HA 0.187 4.537 4.350 -0.000 0.000 0.265 604 E C 0.206 176.743 176.600 -0.103 0.000 1.291 604 E CA -0.742 55.591 56.400 -0.111 0.000 1.226 604 E CB 0.300 29.957 29.700 -0.072 0.000 1.404 604 E HN 0.023 nan 8.360 nan 0.000 0.697 605 K N 1.177 121.541 120.400 -0.059 0.000 2.338 605 K HA 0.142 4.462 4.320 -0.000 0.000 0.290 605 K C -1.073 175.507 176.600 -0.033 0.000 1.069 605 K CA -0.066 56.204 56.287 -0.028 0.000 0.941 605 K CB -0.181 32.315 32.500 -0.006 0.000 1.023 605 K HN 0.152 nan 8.250 nan 0.000 0.477 606 V N 6.118 126.010 119.914 -0.037 0.000 2.455 606 V HA 0.323 4.443 4.120 -0.000 0.000 0.273 606 V C 0.506 176.533 176.094 -0.112 0.000 1.045 606 V CA -0.273 61.934 62.300 -0.155 0.000 0.976 606 V CB 0.600 32.243 31.823 -0.300 0.000 0.993 606 V HN 0.707 nan 8.190 nan 0.000 0.475 607 R N 3.941 124.384 120.500 -0.096 0.000 2.807 607 R HA 0.806 5.146 4.340 -0.000 0.000 0.276 607 R C -1.615 174.716 176.300 0.051 0.000 0.979 607 R CA -0.759 55.377 56.100 0.060 0.000 0.928 607 R CB 1.978 32.338 30.300 0.101 0.000 1.191 607 R HN 0.678 nan 8.270 nan 0.000 0.471 608 L N 2.098 123.487 121.223 0.276 0.000 2.370 608 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 608 L C -1.027 176.006 176.870 0.271 0.000 1.002 608 L CA -0.726 54.296 54.840 0.303 0.000 0.818 608 L CB 1.888 44.294 42.059 0.577 0.000 1.325 608 L HN 0.579 nan 8.230 nan 0.000 0.418 609 R N 3.473 124.083 120.500 0.183 0.000 2.393 609 R HA 0.385 4.725 4.340 -0.000 0.000 0.315 609 R C -1.632 174.716 176.300 0.080 0.000 0.952 609 R CA -0.613 55.538 56.100 0.085 0.000 0.842 609 R CB 1.650 31.958 30.300 0.013 0.000 1.163 609 R HN 0.580 nan 8.270 nan 0.000 0.450 610 Y N -0.308 119.978 120.300 -0.023 0.000 2.528 610 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 610 Y C -0.753 175.029 175.900 -0.196 0.000 1.093 610 Y CA -1.286 56.689 58.100 -0.209 0.000 1.134 610 Y CB 1.537 39.808 38.460 -0.315 0.000 1.253 610 Y HN 0.274 nan 8.280 nan 0.000 0.478 611 K N 3.501 123.806 120.400 -0.159 0.000 2.502 611 K HA 0.486 4.806 4.320 -0.000 0.000 0.254 611 K C -2.118 174.482 176.600 0.001 0.000 0.947 611 K CA -0.600 55.620 56.287 -0.111 0.000 0.834 611 K CB 1.238 33.680 32.500 -0.096 0.000 1.112 611 K HN 0.919 nan 8.250 nan 0.000 0.427 612 L N 3.988 125.287 121.223 0.126 0.000 2.322 612 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 612 L C -1.167 175.833 176.870 0.215 0.000 1.014 612 L CA -0.364 54.612 54.840 0.227 0.000 0.815 612 L CB 2.019 44.217 42.059 0.232 0.000 1.247 612 L HN 0.724 nan 8.230 nan 0.000 0.421 613 T N 3.369 118.087 114.554 0.273 0.000 2.881 613 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 613 T C -0.798 174.115 174.700 0.355 0.000 0.990 613 T CA -0.457 61.770 62.100 0.211 0.000 0.976 613 T CB 1.181 70.117 68.868 0.114 0.000 0.970 613 T HN 0.432 nan 8.240 nan 0.000 0.438 614 F N -1.212 118.809 119.950 0.118 0.000 2.665 614 F HA 0.726 5.253 4.527 -0.000 0.000 0.308 614 F C -0.961 174.916 175.800 0.128 0.000 1.112 614 F CA -1.085 56.963 58.000 0.080 0.000 0.972 614 F CB 0.875 39.879 39.000 0.007 0.000 1.295 614 F HN 0.337 nan 8.300 nan 0.000 0.440 615 T N 3.911 118.581 114.554 0.194 0.000 2.767 615 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 615 T C -0.528 174.297 174.700 0.208 0.000 0.973 615 T CA -0.332 61.852 62.100 0.141 0.000 0.996 615 T CB 1.129 70.048 68.868 0.084 0.000 0.927 615 T HN 0.814 nan 8.240 nan 0.000 0.456 616 M N 3.963 123.710 119.600 0.246 0.000 2.386 616 M HA 0.450 4.930 4.480 -0.000 0.000 0.245 616 M C 0.646 177.053 176.300 0.178 0.000 0.982 616 M CA 0.193 55.626 55.300 0.222 0.000 0.860 616 M CB -0.616 32.147 32.600 0.271 0.000 1.371 616 M HN 0.998 nan 8.290 nan 0.000 0.425 617 G N 2.261 111.130 108.800 0.115 0.000 3.138 617 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.247 617 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.247 617 G C 0.082 175.019 174.900 0.063 0.000 1.642 617 G CA 0.257 45.408 45.100 0.084 0.000 1.087 617 G HN 0.556 nan 8.290 nan 0.000 0.558 618 D N 0.673 121.105 120.400 0.054 0.000 2.463 618 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 618 D C 1.202 177.501 176.300 -0.002 0.000 1.013 618 D CA 0.364 54.377 54.000 0.023 0.000 0.910 618 D CB 0.276 41.084 40.800 0.015 0.000 1.080 618 D HN 0.297 nan 8.370 nan 0.000 0.498 619 Q N 1.457 121.256 119.800 -0.002 0.000 2.364 619 Q HA 0.161 4.501 4.340 -0.000 0.000 0.267 619 Q C -0.717 175.202 176.000 -0.136 0.000 0.999 619 Q CA 0.707 56.443 55.803 -0.110 0.000 0.886 619 Q CB 0.815 29.480 28.738 -0.121 0.000 1.243 619 Q HN -0.129 nan 8.270 nan 0.000 0.415 620 T N 3.615 117.994 114.554 -0.292 0.000 2.885 620 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 620 T C -1.309 173.090 174.700 -0.500 0.000 1.019 620 T CA -0.302 61.652 62.100 -0.243 0.000 1.010 620 T CB 0.469 69.256 68.868 -0.135 0.000 1.022 620 T HN 0.374 nan 8.240 nan 0.000 0.466 621 Y N 1.439 121.478 120.300 -0.436 0.000 2.425 621 Y HA 0.465 5.015 4.550 -0.000 0.000 0.344 621 Y C 0.535 176.232 175.900 -0.338 0.000 0.969 621 Y CA -1.022 56.788 58.100 -0.483 0.000 1.052 621 Y CB 1.661 39.562 38.460 -0.932 0.000 1.215 621 Y HN 0.482 nan 8.280 nan 0.000 0.451 622 N N 3.120 121.796 118.700 -0.040 0.000 2.617 622 N HA 0.226 4.966 4.740 -0.000 0.000 0.263 622 N C -1.320 174.206 175.510 0.026 0.000 1.074 622 N CA -0.418 52.624 53.050 -0.013 0.000 0.841 622 N CB 1.734 40.200 38.487 -0.036 0.000 1.221 622 N HN 0.709 nan 8.380 nan 0.000 0.529 623 E N 1.313 121.542 120.200 0.048 0.000 2.235 623 E HA 0.597 4.947 4.350 -0.000 0.000 0.265 623 E C -0.623 175.936 176.600 -0.068 0.000 0.940 623 E CA -0.270 56.167 56.400 0.062 0.000 0.819 623 E CB 2.172 31.965 29.700 0.154 0.000 1.206 623 E HN 0.342 nan 8.360 nan 0.000 0.409 624 M N 0.932 120.442 119.600 -0.150 0.000 2.421 624 M HA 0.672 5.152 4.480 -0.000 0.000 0.287 624 M C -0.670 175.368 176.300 -0.436 0.000 1.183 624 M CA -0.670 54.397 55.300 -0.388 0.000 0.916 624 M CB 2.611 35.082 32.600 -0.215 0.000 1.701 624 M HN 0.624 nan 8.290 nan 0.000 0.470 625 G N 0.975 109.313 108.800 -0.769 0.000 2.623 625 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 625 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 625 G C -2.530 172.270 174.900 -0.167 0.000 1.437 625 G CA -0.539 44.343 45.100 -0.362 0.000 0.798 625 G HN 0.591 nan 8.290 nan 0.000 0.488 626 D N -0.164 120.266 120.400 0.051 0.000 2.425 626 D HA 0.483 5.123 4.640 -0.000 0.000 0.240 626 D C -0.192 176.221 176.300 0.187 0.000 1.080 626 D CA -0.132 53.940 54.000 0.119 0.000 0.836 626 D CB 2.203 43.049 40.800 0.076 0.000 1.125 626 D HN 0.230 nan 8.370 nan 0.000 0.525 627 V N 3.148 123.226 119.914 0.274 0.000 2.364 627 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 627 V C 0.152 176.492 176.094 0.410 0.000 1.036 627 V CA -0.435 62.019 62.300 0.256 0.000 0.880 627 V CB 1.234 33.193 31.823 0.227 0.000 0.991 627 V HN 0.618 nan 8.190 nan 0.000 0.460 628 D N 2.224 122.800 120.400 0.294 0.000 2.520 628 D HA 0.017 4.657 4.640 -0.000 0.000 0.223 628 D C 0.686 177.176 176.300 0.317 0.000 1.186 628 D CA -0.105 54.089 54.000 0.323 0.000 0.821 628 D CB 0.359 41.268 40.800 0.182 0.000 1.072 628 D HN 0.484 nan 8.370 nan 0.000 0.518 629 Q N 0.638 120.573 119.800 0.225 0.000 2.916 629 Q HA 0.270 4.610 4.340 -0.000 0.000 0.314 629 Q C -1.172 174.860 176.000 0.054 0.000 1.194 629 Q CA -0.501 55.379 55.803 0.130 0.000 1.079 629 Q CB -0.084 28.688 28.738 0.056 0.000 1.322 629 Q HN 0.034 nan 8.270 nan 0.000 0.500 630 F N 1.043 121.017 119.950 0.039 0.000 2.408 630 F HA 0.497 5.024 4.527 -0.000 0.000 0.325 630 F C -1.702 173.989 175.800 -0.182 0.000 1.082 630 F CA -2.336 55.549 58.000 -0.192 0.000 1.032 630 F CB 0.398 39.367 39.000 -0.050 0.000 1.259 630 F HN 0.323 nan 8.300 nan 0.000 0.503 631 P HA 0.171 nan 4.420 nan 0.000 0.275 631 P C -2.605 174.890 177.300 0.325 0.000 1.227 631 P CA -1.173 61.966 63.100 0.066 0.000 0.781 631 P CB -0.108 31.578 31.700 -0.023 0.000 0.906 632 P HA 0.078 nan 4.420 nan 0.000 0.268 632 P C -2.085 175.165 177.300 -0.083 0.000 1.205 632 P CA -1.413 61.721 63.100 0.057 0.000 0.771 632 P CB -0.071 31.640 31.700 0.018 0.000 0.858 633 P HA -0.190 nan 4.420 nan 0.000 0.217 633 P C 0.993 177.923 177.300 -0.618 0.000 1.148 633 P CA 1.644 64.097 63.100 -1.078 0.000 0.828 633 P CB -0.163 31.057 31.700 -0.801 0.000 0.783 634 E N -1.610 118.427 120.200 -0.271 0.000 2.401 634 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 634 E C 1.790 178.377 176.600 -0.022 0.000 1.023 634 E CA 1.330 57.654 56.400 -0.127 0.000 0.859 634 E CB -0.936 28.717 29.700 -0.078 0.000 0.780 634 E HN 0.251 nan 8.360 nan 0.000 0.523 635 T N -1.526 113.061 114.554 0.055 0.000 3.022 635 T HA -0.009 4.341 4.350 -0.000 0.000 0.250 635 T C 0.700 175.576 174.700 0.294 0.000 1.060 635 T CA -0.181 62.014 62.100 0.159 0.000 1.013 635 T CB -0.120 68.843 68.868 0.158 0.000 0.982 635 T HN 0.195 nan 8.240 nan 0.000 0.508 636 W N 1.733 123.033 121.300 -0.001 0.000 2.338 636 W HA 0.239 4.899 4.660 -0.000 0.000 0.304 636 W C 2.567 179.095 176.519 0.016 0.000 1.212 636 W CA 0.775 58.124 57.345 0.008 0.000 1.264 636 W CB -1.251 28.210 29.460 0.003 0.000 1.142 636 W HN 0.416 nan 8.180 nan 0.000 0.512 637 G N -0.800 108.150 108.800 0.251 0.000 2.625 637 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 637 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 637 G C 1.046 176.008 174.900 0.105 0.000 1.132 637 G CA 1.224 46.411 45.100 0.146 0.000 0.782 637 G HN 0.284 nan 8.290 nan 0.000 0.538 638 S N -0.865 114.901 115.700 0.111 0.000 2.900 638 S HA 0.412 4.882 4.470 -0.000 0.000 0.253 638 S C 0.500 175.146 174.600 0.077 0.000 1.029 638 S CA -0.649 57.599 58.200 0.079 0.000 1.096 638 S CB 0.463 63.701 63.200 0.064 0.000 1.067 638 S HN -0.046 nan 8.310 nan 0.000 0.610 639 L N 0.000 121.277 121.223 0.090 0.000 2.949 639 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 639 L CA 0.000 54.886 54.840 0.077 0.000 0.813 639 L CB 0.000 42.098 42.059 0.065 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502