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_B DATA FIRST_RESID 512 DATA SEQUENCE ILPVTVYDQH GFRILFHFAR DPLPGRSDVL VVVVSMLSTA PQPIRNIVFQ DATA SEQUENCE SAVXXXXXVK LQPPSGTELP AFNPIVHPSA ITQVLLLANP QKEXXXXRYK DATA SEQUENCE LTFTMGDQTY NEMGDVDQFP PPETWGSL 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 512 I HA 0.000 nan 4.170 nan 0.000 0.288 512 I C 0.000 176.198 176.117 0.135 0.000 1.063 512 I CA 0.000 61.386 61.300 0.144 0.000 1.566 512 I CB 0.000 38.056 38.000 0.093 0.000 1.214 513 L N 2.909 124.211 121.223 0.131 0.000 2.322 513 L HA 0.564 4.904 4.340 -0.000 0.000 0.269 513 L C -2.259 174.634 176.870 0.037 0.000 1.012 513 L CA -1.653 53.227 54.840 0.067 0.000 0.815 513 L CB 1.553 43.638 42.059 0.044 0.000 1.295 513 L HN -0.107 nan 8.230 nan 0.000 0.438 514 P HA 0.052 nan 4.420 nan 0.000 0.266 514 P C -1.077 176.104 177.300 -0.198 0.000 1.195 514 P CA -0.146 62.819 63.100 -0.225 0.000 0.768 514 P CB 0.620 32.231 31.700 -0.147 0.000 0.838 515 V N 3.446 123.188 119.914 -0.286 0.000 2.357 515 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 515 V C 0.228 176.154 176.094 -0.280 0.000 1.018 515 V CA -0.404 61.792 62.300 -0.173 0.000 0.841 515 V CB 1.267 33.074 31.823 -0.026 0.000 0.991 515 V HN 0.526 nan 8.190 nan 0.000 0.437 516 T N 5.008 119.430 114.554 -0.220 0.000 2.751 516 T HA 0.060 4.410 4.350 -0.000 0.000 0.279 516 T C 1.241 175.777 174.700 -0.273 0.000 0.941 516 T CA 0.018 61.972 62.100 -0.243 0.000 1.192 516 T CB 0.763 69.527 68.868 -0.174 0.000 0.883 516 T HN 0.436 nan 8.240 nan 0.000 0.534 517 V N 2.816 122.478 119.914 -0.420 0.000 2.649 517 V HA 0.110 4.230 4.120 -0.000 0.000 0.248 517 V C 0.155 176.114 176.094 -0.226 0.000 1.054 517 V CA 0.840 62.861 62.300 -0.464 0.000 1.073 517 V CB -0.317 30.926 31.823 -0.967 0.000 0.699 517 V HN 0.851 nan 8.190 nan 0.000 0.463 518 Y N -0.079 119.983 120.300 -0.396 0.000 2.401 518 Y HA 0.549 5.099 4.550 -0.000 0.000 0.330 518 Y C -1.511 174.214 175.900 -0.292 0.000 1.071 518 Y CA -1.327 56.590 58.100 -0.305 0.000 1.049 518 Y CB 1.905 40.136 38.460 -0.381 0.000 1.239 518 Y HN 0.020 nan 8.280 nan 0.000 0.437 519 D N 4.839 124.851 120.400 -0.647 0.000 2.517 519 D HA 0.263 4.903 4.640 -0.000 0.000 0.263 519 D C -1.408 174.530 176.300 -0.604 0.000 1.233 519 D CA 0.058 53.760 54.000 -0.496 0.000 0.849 519 D CB 0.563 41.185 40.800 -0.298 0.000 1.261 519 D HN 0.733 nan 8.370 nan 0.000 0.516 520 Q N 0.626 119.953 119.800 -0.788 0.000 2.389 520 Q HA 0.393 4.733 4.340 -0.000 0.000 0.277 520 Q C -0.113 175.675 176.000 -0.354 0.000 1.082 520 Q CA -0.768 54.630 55.803 -0.675 0.000 0.810 520 Q CB 1.817 30.001 28.738 -0.924 0.000 1.374 520 Q HN 0.299 nan 8.270 nan 0.000 0.422 521 H N 0.306 119.354 119.070 -0.036 0.000 3.179 521 H HA -0.226 4.330 4.556 -0.000 0.000 0.250 521 H C 0.735 176.065 175.328 0.003 0.000 1.142 521 H CA 1.478 57.538 56.048 0.019 0.000 1.165 521 H CB -1.481 28.319 29.762 0.062 0.000 1.253 521 H HN 1.089 nan 8.280 nan 0.000 0.325 522 G N -0.065 108.755 108.800 0.033 0.000 2.157 522 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 522 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 522 G C 0.050 174.993 174.900 0.072 0.000 0.982 522 G CA 0.140 45.237 45.100 -0.004 0.000 0.650 522 G HN 0.587 nan 8.290 nan 0.000 0.527 523 F N 2.070 121.958 119.950 -0.104 0.000 2.332 523 F HA 0.684 5.211 4.527 -0.000 0.000 0.368 523 F C 0.554 176.326 175.800 -0.047 0.000 1.110 523 F CA -1.279 56.662 58.000 -0.099 0.000 1.087 523 F CB 0.545 39.448 39.000 -0.162 0.000 1.235 523 F HN -0.016 nan 8.300 nan 0.000 0.470 524 R N 6.398 126.879 120.500 -0.032 0.000 2.532 524 R HA 0.680 5.020 4.340 -0.000 0.000 0.295 524 R C -1.144 174.944 176.300 -0.353 0.000 0.968 524 R CA -0.787 55.185 56.100 -0.214 0.000 0.916 524 R CB 2.367 32.585 30.300 -0.136 0.000 1.124 524 R HN 0.630 nan 8.270 nan 0.000 0.463 525 I N 4.649 124.997 120.570 -0.370 0.000 2.531 525 I HA 0.266 4.436 4.170 -0.000 0.000 0.283 525 I C -0.796 175.086 176.117 -0.391 0.000 1.083 525 I CA -0.420 60.624 61.300 -0.426 0.000 1.071 525 I CB 1.173 38.819 38.000 -0.590 0.000 1.210 525 I HN 0.320 nan 8.210 nan 0.000 0.450 526 L N 4.310 125.334 121.223 -0.331 0.000 2.332 526 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 526 L C -0.968 175.687 176.870 -0.359 0.000 1.016 526 L CA -0.923 53.666 54.840 -0.419 0.000 0.809 526 L CB 1.534 43.313 42.059 -0.466 0.000 1.280 526 L HN 0.255 nan 8.230 nan 0.000 0.447 527 F N 0.298 119.796 119.950 -0.754 0.000 2.436 527 F HA 0.446 4.973 4.527 -0.000 0.000 0.340 527 F C 0.195 175.224 175.800 -1.285 0.000 1.113 527 F CA -0.805 56.678 58.000 -0.862 0.000 1.022 527 F CB 1.007 39.592 39.000 -0.692 0.000 1.128 527 F HN 0.289 nan 8.300 nan 0.000 0.466 528 H N 4.819 123.495 119.070 -0.656 0.000 2.646 528 H HA 0.289 4.844 4.556 -0.000 0.000 0.328 528 H C -0.958 174.002 175.328 -0.614 0.000 0.998 528 H CA -0.495 55.185 56.048 -0.612 0.000 1.225 528 H CB 1.065 30.640 29.762 -0.313 0.000 1.457 528 H HN 0.370 nan 8.280 nan 0.000 0.505 529 F N 1.528 121.428 119.950 -0.084 0.000 2.411 529 F HA 0.501 5.028 4.527 -0.000 0.000 0.350 529 F C 0.917 176.643 175.800 -0.124 0.000 1.114 529 F CA -0.441 57.451 58.000 -0.180 0.000 1.135 529 F CB 1.237 40.100 39.000 -0.228 0.000 1.120 529 F HN 0.573 nan 8.300 nan 0.000 0.495 530 A N 3.510 126.340 122.820 0.016 0.000 2.751 530 A HA 0.890 5.209 4.320 -0.000 0.000 0.201 530 A C -0.238 177.326 177.584 -0.033 0.000 1.619 530 A CA -0.459 51.570 52.037 -0.012 0.000 1.607 530 A CB 1.210 20.189 19.000 -0.035 0.000 1.580 530 A HN 0.698 nan 8.150 nan 0.000 0.499 531 R N -0.301 120.175 120.500 -0.039 0.000 6.750 531 R HA -0.020 4.320 4.340 -0.000 0.000 0.242 531 R C -2.481 173.815 176.300 -0.007 0.000 0.885 531 R CA -0.150 55.938 56.100 -0.020 0.000 1.656 531 R CB -0.406 29.900 30.300 0.010 0.000 1.184 531 R HN 0.732 nan 8.270 nan 0.000 0.835 532 D N 5.814 126.216 120.400 0.002 0.000 2.401 532 D HA 0.126 4.766 4.640 -0.000 0.000 0.254 532 D C -0.964 175.341 176.300 0.008 0.000 1.192 532 D CA -1.291 52.712 54.000 0.004 0.000 0.885 532 D CB 1.256 42.063 40.800 0.011 0.000 1.147 532 D HN 0.260 nan 8.370 nan 0.000 0.478 533 P HA -0.127 nan 4.420 nan 0.000 0.218 533 P C 0.522 177.826 177.300 0.008 0.000 1.148 533 P CA 0.991 64.094 63.100 0.004 0.000 0.822 533 P CB 0.245 31.944 31.700 -0.002 0.000 0.784 534 L N -0.035 121.193 121.223 0.008 0.000 2.855 534 L HA 0.363 4.702 4.340 -0.000 0.000 0.204 534 L C -1.779 175.101 176.870 0.016 0.000 1.206 534 L CA -2.178 52.668 54.840 0.010 0.000 0.942 534 L CB -1.033 41.031 42.059 0.008 0.000 1.832 534 L HN -0.165 nan 8.230 nan 0.000 0.522 535 P HA 0.333 nan 4.420 nan 0.000 0.284 535 P C -0.719 176.597 177.300 0.026 0.000 1.253 535 P CA -0.008 63.105 63.100 0.021 0.000 0.800 535 P CB 1.682 33.393 31.700 0.018 0.000 0.961 536 G N 1.431 110.251 108.800 0.033 0.000 2.706 536 G HA2 0.474 4.433 3.960 -0.000 0.000 0.307 536 G HA3 0.474 4.433 3.960 -0.000 0.000 0.307 536 G C -1.218 173.712 174.900 0.049 0.000 1.307 536 G CA -0.866 44.259 45.100 0.041 0.000 0.790 536 G HN 0.571 nan 8.290 nan 0.000 0.503 537 R N 0.278 120.815 120.500 0.061 0.000 2.442 537 R HA 0.423 4.763 4.340 -0.000 0.000 0.291 537 R C 1.705 178.059 176.300 0.090 0.000 1.069 537 R CA 0.950 57.091 56.100 0.068 0.000 1.022 537 R CB 0.905 31.251 30.300 0.077 0.000 0.976 537 R HN 0.508 nan 8.270 nan 0.000 0.443 538 S N 2.480 118.222 115.700 0.070 0.000 2.399 538 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 538 S C -0.080 174.601 174.600 0.134 0.000 1.063 538 S CA 2.082 60.327 58.200 0.076 0.000 1.070 538 S CB -0.199 63.021 63.200 0.034 0.000 0.904 538 S HN 0.779 nan 8.310 nan 0.000 0.456 539 D N 0.168 120.653 120.400 0.142 0.000 2.434 539 D HA 0.352 4.992 4.640 -0.000 0.000 0.275 539 D C -0.826 175.731 176.300 0.429 0.000 1.172 539 D CA -0.131 54.049 54.000 0.299 0.000 0.916 539 D CB 1.416 42.162 40.800 -0.089 0.000 1.041 539 D HN 0.175 nan 8.370 nan 0.000 0.501 540 V N 0.600 120.755 119.914 0.401 0.000 2.468 540 V HA 0.347 4.466 4.120 -0.000 0.000 0.256 540 V C 0.135 176.284 176.094 0.093 0.000 0.998 540 V CA -1.115 61.344 62.300 0.264 0.000 1.114 540 V CB 0.392 32.297 31.823 0.137 0.000 1.378 540 V HN 0.200 nan 8.190 nan 0.000 0.573 541 L N 2.964 124.106 121.223 -0.136 0.000 2.706 541 L HA 0.115 4.455 4.340 -0.000 0.000 0.282 541 L C 0.284 176.984 176.870 -0.284 0.000 1.219 541 L CA 1.040 55.531 54.840 -0.581 0.000 0.935 541 L CB 0.565 41.691 42.059 -1.556 0.000 1.204 541 L HN 0.447 nan 8.230 nan 0.000 0.491 542 V N 6.583 126.385 119.914 -0.187 0.000 2.488 542 V HA 0.271 4.391 4.120 -0.000 0.000 0.277 542 V C 0.124 176.139 176.094 -0.132 0.000 1.046 542 V CA -0.506 61.722 62.300 -0.121 0.000 0.986 542 V CB 1.151 32.927 31.823 -0.077 0.000 0.989 542 V HN 0.532 nan 8.190 nan 0.000 0.475 543 V N 5.963 125.787 119.914 -0.149 0.000 2.376 543 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 543 V C -0.145 175.795 176.094 -0.256 0.000 1.015 543 V CA -0.571 61.597 62.300 -0.219 0.000 0.834 543 V CB 1.844 33.483 31.823 -0.306 0.000 1.001 543 V HN 0.623 nan 8.190 nan 0.000 0.428 544 V N 5.900 125.675 119.914 -0.231 0.000 2.334 544 V HA 0.298 4.418 4.120 -0.000 0.000 0.267 544 V C 0.220 176.209 176.094 -0.175 0.000 1.040 544 V CA -0.506 61.702 62.300 -0.154 0.000 0.866 544 V CB 1.568 33.350 31.823 -0.068 0.000 1.019 544 V HN 0.641 nan 8.190 nan 0.000 0.468 545 V N 5.227 125.006 119.914 -0.224 0.000 2.432 545 V HA 0.541 4.660 4.120 -0.000 0.000 0.271 545 V C 0.346 176.379 176.094 -0.101 0.000 1.046 545 V CA 0.464 62.652 62.300 -0.187 0.000 0.945 545 V CB 1.618 33.247 31.823 -0.323 0.000 0.992 545 V HN 0.875 nan 8.190 nan 0.000 0.471 546 S N 7.877 123.550 115.700 -0.044 0.000 2.449 546 S HA 0.729 5.199 4.470 -0.000 0.000 0.310 546 S C -0.587 173.972 174.600 -0.069 0.000 1.096 546 S CA -0.751 57.450 58.200 0.001 0.000 1.095 546 S CB 0.740 64.041 63.200 0.169 0.000 1.007 546 S HN 0.815 nan 8.310 nan 0.000 0.474 547 M N 5.103 124.681 119.600 -0.036 0.000 2.253 547 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 547 M C -1.633 174.735 176.300 0.113 0.000 1.019 547 M CA -0.682 54.621 55.300 0.005 0.000 0.932 547 M CB 1.626 34.280 32.600 0.089 0.000 1.606 547 M HN 0.383 nan 8.290 nan 0.000 0.430 548 L N 1.201 122.509 121.223 0.142 0.000 2.376 548 L HA 0.737 5.077 4.340 -0.000 0.000 0.258 548 L C -0.436 176.561 176.870 0.211 0.000 1.013 548 L CA -0.402 54.525 54.840 0.145 0.000 0.822 548 L CB 2.315 44.422 42.059 0.081 0.000 1.388 548 L HN 0.674 nan 8.230 nan 0.000 0.413 549 S N -0.978 114.799 115.700 0.129 0.000 2.538 549 S HA 0.611 5.081 4.470 -0.000 0.000 0.288 549 S C -0.099 174.516 174.600 0.025 0.000 1.108 549 S CA -0.239 58.002 58.200 0.067 0.000 0.971 549 S CB 1.443 64.612 63.200 -0.053 0.000 1.041 549 S HN 0.647 nan 8.310 nan 0.000 0.483 550 T N 2.889 117.372 114.554 -0.118 0.000 3.085 550 T HA 0.419 4.769 4.350 -0.000 0.000 0.264 550 T C 0.461 175.038 174.700 -0.206 0.000 1.019 550 T CA 0.195 62.028 62.100 -0.445 0.000 0.910 550 T CB 0.056 68.599 68.868 -0.542 0.000 1.059 550 T HN 0.778 nan 8.240 nan 0.000 0.542 551 A N 2.811 125.609 122.820 -0.037 0.000 2.425 551 A HA 0.473 4.793 4.320 -0.000 0.000 0.249 551 A C -1.246 176.385 177.584 0.078 0.000 1.084 551 A CA -1.228 50.817 52.037 0.013 0.000 0.781 551 A CB 0.446 19.446 19.000 0.000 0.000 1.019 551 A HN 0.078 nan 8.150 nan 0.000 0.490 552 P HA -0.003 nan 4.420 nan 0.000 0.245 552 P C -0.048 177.290 177.300 0.064 0.000 1.212 552 P CA 0.850 64.005 63.100 0.091 0.000 0.774 552 P CB 0.295 32.040 31.700 0.076 0.000 0.999 553 Q N 0.050 119.878 119.800 0.046 0.000 2.399 553 Q HA 0.470 4.810 4.340 -0.000 0.000 0.276 553 Q C -2.624 173.380 176.000 0.006 0.000 1.098 553 Q CA -2.566 53.255 55.803 0.030 0.000 0.827 553 Q CB 1.622 30.381 28.738 0.035 0.000 1.386 553 Q HN -0.049 nan 8.270 nan 0.000 0.443 554 P HA 0.170 nan 4.420 nan 0.000 0.273 554 P C -0.876 176.394 177.300 -0.051 0.000 1.250 554 P CA 0.104 63.185 63.100 -0.032 0.000 0.793 554 P CB 0.612 32.297 31.700 -0.024 0.000 1.011 555 I N 0.804 121.312 120.570 -0.104 0.000 2.548 555 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 555 I C 0.233 176.291 176.117 -0.100 0.000 1.103 555 I CA -0.695 60.517 61.300 -0.146 0.000 1.049 555 I CB 1.667 39.379 38.000 -0.480 0.000 1.232 555 I HN 0.342 nan 8.210 nan 0.000 0.429 556 R N 3.919 124.423 120.500 0.007 0.000 3.003 556 R HA 0.545 4.885 4.340 -0.000 0.000 0.251 556 R C -0.478 175.880 176.300 0.096 0.000 1.265 556 R CA -0.941 55.177 56.100 0.030 0.000 1.026 556 R CB 0.241 30.554 30.300 0.022 0.000 1.307 556 R HN 0.571 nan 8.270 nan 0.000 0.475 557 N N 0.018 118.767 118.700 0.083 0.000 2.725 557 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 557 N C -0.758 174.848 175.510 0.160 0.000 1.031 557 N CA 0.803 53.914 53.050 0.103 0.000 0.720 557 N CB -1.278 37.263 38.487 0.090 0.000 0.930 557 N HN 0.492 nan 8.380 nan 0.000 0.543 558 I N 0.688 121.353 120.570 0.159 0.000 2.322 558 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 558 I C 0.475 176.714 176.117 0.204 0.000 1.060 558 I CA -0.445 60.990 61.300 0.226 0.000 1.309 558 I CB 0.936 39.053 38.000 0.196 0.000 1.415 558 I HN -0.198 nan 8.210 nan 0.000 0.492 559 V N 7.219 127.268 119.914 0.224 0.000 2.495 559 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 559 V C -0.652 175.599 176.094 0.262 0.000 1.031 559 V CA -0.751 61.670 62.300 0.201 0.000 0.871 559 V CB 1.948 33.851 31.823 0.133 0.000 0.988 559 V HN 0.413 nan 8.190 nan 0.000 0.432 560 F N 3.733 123.747 119.950 0.106 0.000 2.507 560 F HA 0.680 5.206 4.527 -0.000 0.000 0.325 560 F C 0.018 175.886 175.800 0.114 0.000 1.116 560 F CA -0.068 57.998 58.000 0.110 0.000 0.930 560 F CB 1.781 40.832 39.000 0.084 0.000 1.146 560 F HN 0.520 nan 8.300 nan 0.000 0.447 561 Q N 2.294 121.819 119.800 -0.458 0.000 2.528 561 Q HA 0.491 4.831 4.340 -0.000 0.000 0.289 561 Q C -0.704 175.132 176.000 -0.273 0.000 1.091 561 Q CA -1.243 54.424 55.803 -0.227 0.000 0.797 561 Q CB 2.234 30.903 28.738 -0.114 0.000 1.466 561 Q HN 0.750 nan 8.270 nan 0.000 0.436 562 S N 0.006 115.676 115.700 -0.050 0.000 2.641 562 S HA 0.804 5.274 4.470 -0.000 0.000 0.261 562 S C -0.373 174.258 174.600 0.052 0.000 1.257 562 S CA -0.096 58.133 58.200 0.049 0.000 0.983 562 S CB 1.121 64.360 63.200 0.065 0.000 0.990 562 S HN 0.865 nan 8.310 nan 0.000 0.572 563 A N -0.301 122.578 122.820 0.098 0.000 2.472 563 A HA 0.548 4.868 4.320 -0.000 0.000 0.312 563 A C -0.290 177.341 177.584 0.078 0.000 1.023 563 A CA -0.361 51.723 52.037 0.077 0.000 0.938 563 A CB -0.636 18.422 19.000 0.097 0.000 1.176 563 A HN 2.231 nan 8.150 nan 0.000 0.366 571 K N 2.268 122.701 120.400 0.055 0.000 2.315 571 K HA 0.233 4.553 4.320 -0.000 0.000 0.281 571 K C -0.531 176.094 176.600 0.042 0.000 1.086 571 K CA 0.245 56.558 56.287 0.045 0.000 1.042 571 K CB 0.600 33.124 32.500 0.040 0.000 0.949 571 K HN 0.662 nan 8.250 nan 0.000 0.450 572 L N 3.988 125.239 121.223 0.047 0.000 2.325 572 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 572 L C -0.202 176.694 176.870 0.044 0.000 1.023 572 L CA -0.582 54.289 54.840 0.051 0.000 0.811 572 L CB 1.357 43.463 42.059 0.078 0.000 1.249 572 L HN 0.446 nan 8.230 nan 0.000 0.431 573 Q N 3.989 123.810 119.800 0.035 0.000 2.169 573 Q HA 0.565 4.904 4.340 -0.000 0.000 0.234 573 Q C -2.395 173.628 176.000 0.038 0.000 0.980 573 Q CA -2.190 53.630 55.803 0.028 0.000 0.941 573 Q CB 0.532 29.277 28.738 0.013 0.000 1.199 573 Q HN 0.428 nan 8.270 nan 0.000 0.496 574 P HA 0.308 nan 4.420 nan 0.000 0.282 574 P C -2.368 174.952 177.300 0.032 0.000 1.249 574 P CA -1.343 61.780 63.100 0.039 0.000 0.806 574 P CB 0.049 31.768 31.700 0.031 0.000 0.984 575 P HA 0.039 nan 4.420 nan 0.000 0.277 575 P C 0.652 177.965 177.300 0.022 0.000 1.276 575 P CA -0.162 62.957 63.100 0.032 0.000 0.788 575 P CB 0.412 32.143 31.700 0.052 0.000 1.114 576 S N -1.626 114.083 115.700 0.015 0.000 2.436 576 S HA 0.250 4.719 4.470 -0.000 0.000 0.228 576 S C 1.063 175.672 174.600 0.015 0.000 1.014 576 S CA 0.617 58.823 58.200 0.010 0.000 0.950 576 S CB -0.687 62.515 63.200 0.004 0.000 0.784 576 S HN 0.853 nan 8.310 nan 0.000 0.504 577 G N -1.054 107.759 108.800 0.022 0.000 2.548 577 G HA2 0.477 4.437 3.960 -0.000 0.000 0.301 577 G HA3 0.477 4.437 3.960 -0.000 0.000 0.301 577 G C -0.514 174.407 174.900 0.035 0.000 1.349 577 G CA -0.065 45.049 45.100 0.023 0.000 0.792 577 G HN -0.056 nan 8.290 nan 0.000 0.481 578 T N 0.009 114.581 114.554 0.031 0.000 3.091 578 T HA 0.355 4.705 4.350 -0.000 0.000 0.277 578 T C 0.074 174.792 174.700 0.030 0.000 0.996 578 T CA 0.667 62.793 62.100 0.045 0.000 0.897 578 T CB -0.216 68.679 68.868 0.045 0.000 1.109 578 T HN 0.739 nan 8.240 nan 0.000 0.534 579 E N 0.269 120.471 120.200 0.004 0.000 2.447 579 E HA 0.652 5.002 4.350 -0.000 0.000 0.279 579 E C -1.878 174.694 176.600 -0.047 0.000 1.053 579 E CA -1.053 55.330 56.400 -0.029 0.000 0.840 579 E CB 1.203 30.889 29.700 -0.023 0.000 1.409 579 E HN 0.021 nan 8.360 nan 0.000 0.461 580 L N 0.643 121.818 121.223 -0.081 0.000 2.482 580 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 580 L C -2.553 174.276 176.870 -0.070 0.000 0.957 580 L CA -2.073 52.722 54.840 -0.075 0.000 0.836 580 L CB 2.718 44.708 42.059 -0.114 0.000 1.324 580 L HN 0.522 nan 8.230 nan 0.000 0.406 581 P HA 0.198 nan 4.420 nan 0.000 0.274 581 P C -0.685 176.620 177.300 0.009 0.000 1.256 581 P CA -0.422 62.653 63.100 -0.043 0.000 0.795 581 P CB 0.880 32.536 31.700 -0.073 0.000 1.038 582 A N 1.458 124.293 122.820 0.025 0.000 2.466 582 A HA 0.121 4.441 4.320 -0.000 0.000 0.238 582 A C 0.021 177.693 177.584 0.146 0.000 1.074 582 A CA -0.392 51.692 52.037 0.078 0.000 0.774 582 A CB -0.727 18.312 19.000 0.065 0.000 1.015 582 A HN 0.588 nan 8.150 nan 0.000 0.498 583 F N 2.559 122.516 119.950 0.013 0.000 2.557 583 F HA 0.188 4.715 4.527 -0.000 0.000 0.384 583 F C 0.543 176.364 175.800 0.034 0.000 1.057 583 F CA 0.493 58.505 58.000 0.020 0.000 1.169 583 F CB 0.205 39.213 39.000 0.014 0.000 1.070 583 F HN 0.596 nan 8.300 nan 0.000 0.554 584 N N 8.768 127.239 118.700 -0.382 0.000 2.685 584 N HA 0.219 4.959 4.740 -0.000 0.000 0.252 584 N C -2.236 173.004 175.510 -0.451 0.000 1.261 584 N CA -1.776 51.022 53.050 -0.420 0.000 0.768 584 N CB 1.243 39.661 38.487 -0.116 0.000 1.304 584 N HN 0.203 nan 8.380 nan 0.000 0.536 585 P HA -0.027 nan 4.420 nan 0.000 0.220 585 P C 1.400 178.572 177.300 -0.213 0.000 1.148 585 P CA 0.787 63.645 63.100 -0.404 0.000 0.803 585 P CB 1.019 32.482 31.700 -0.396 0.000 0.782 586 I N -0.995 119.442 120.570 -0.221 0.000 2.296 586 I HA -0.112 4.058 4.170 -0.000 0.000 0.242 586 I C 2.492 178.500 176.117 -0.182 0.000 1.087 586 I CA 0.900 62.103 61.300 -0.162 0.000 1.393 586 I CB -0.572 37.341 38.000 -0.145 0.000 1.093 586 I HN -0.236 nan 8.210 nan 0.000 0.421 587 V N -0.237 119.522 119.914 -0.259 0.000 2.346 587 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 587 V C 0.818 176.617 176.094 -0.492 0.000 1.037 587 V CA 1.403 63.451 62.300 -0.420 0.000 1.029 587 V CB -0.568 30.894 31.823 -0.601 0.000 0.663 587 V HN 0.414 nan 8.190 nan 0.000 0.454 588 H N 0.019 119.036 119.070 -0.088 0.000 2.471 588 H HA 0.315 4.871 4.556 -0.000 0.000 0.234 588 H C -2.608 172.682 175.328 -0.064 0.000 1.388 588 H CA -2.183 53.827 56.048 -0.064 0.000 1.198 588 H CB -0.102 29.629 29.762 -0.051 0.000 1.714 588 H HN 0.375 nan 8.280 nan 0.000 0.536 589 P HA 0.089 nan 4.420 nan 0.000 0.268 589 P C 0.002 177.328 177.300 0.044 0.000 1.204 589 P CA 0.267 63.375 63.100 0.014 0.000 0.768 589 P CB 1.352 33.047 31.700 -0.008 0.000 0.842 590 S N 0.632 116.365 115.700 0.056 0.000 2.579 590 S HA 0.825 5.295 4.470 -0.000 0.000 0.272 590 S C -1.228 173.402 174.600 0.050 0.000 1.141 590 S CA -0.445 57.784 58.200 0.048 0.000 0.843 590 S CB 2.106 65.333 63.200 0.045 0.000 1.122 590 S HN 0.720 nan 8.310 nan 0.000 0.468 591 A N 1.644 124.486 122.820 0.036 0.000 2.547 591 A HA 0.663 4.983 4.320 -0.000 0.000 0.298 591 A C -1.658 175.942 177.584 0.025 0.000 1.062 591 A CA -0.556 51.502 52.037 0.035 0.000 0.748 591 A CB 0.574 19.587 19.000 0.021 0.000 1.288 591 A HN 0.667 nan 8.150 nan 0.000 0.396 592 I N 1.914 122.504 120.570 0.034 0.000 2.392 592 I HA 0.553 4.723 4.170 -0.000 0.000 0.295 592 I C -0.088 176.030 176.117 0.002 0.000 0.985 592 I CA -0.233 61.082 61.300 0.025 0.000 1.221 592 I CB 2.288 40.318 38.000 0.049 0.000 1.366 592 I HN 0.640 nan 8.210 nan 0.000 0.467 593 T N 5.492 120.040 114.554 -0.010 0.000 2.861 593 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 593 T C -0.828 173.853 174.700 -0.031 0.000 1.003 593 T CA -0.756 61.327 62.100 -0.029 0.000 0.977 593 T CB 1.912 70.761 68.868 -0.030 0.000 0.996 593 T HN 0.536 nan 8.240 nan 0.000 0.448 594 Q N 1.973 121.741 119.800 -0.055 0.000 2.284 594 Q HA 0.567 4.907 4.340 -0.000 0.000 0.269 594 Q C -1.807 174.153 176.000 -0.067 0.000 1.026 594 Q CA -0.622 55.156 55.803 -0.041 0.000 0.831 594 Q CB 2.118 30.845 28.738 -0.019 0.000 1.322 594 Q HN 0.516 nan 8.270 nan 0.000 0.419 595 V N 4.889 124.775 119.914 -0.047 0.000 2.481 595 V HA 0.493 4.612 4.120 -0.000 0.000 0.286 595 V C -0.239 175.829 176.094 -0.044 0.000 1.042 595 V CA -0.652 61.609 62.300 -0.065 0.000 0.928 595 V CB 1.212 33.005 31.823 -0.050 0.000 0.986 595 V HN 0.681 nan 8.190 nan 0.000 0.462 596 L N 3.871 125.050 121.223 -0.073 0.000 2.381 596 L HA 0.813 5.153 4.340 -0.000 0.000 0.274 596 L C -1.014 175.832 176.870 -0.039 0.000 0.988 596 L CA -0.599 54.223 54.840 -0.031 0.000 0.824 596 L CB 1.472 43.532 42.059 0.001 0.000 1.263 596 L HN 0.318 nan 8.230 nan 0.000 0.410 597 L N 3.748 124.967 121.223 -0.006 0.000 2.454 597 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 597 L C -0.216 176.677 176.870 0.039 0.000 1.136 597 L CA -0.200 54.640 54.840 -0.001 0.000 0.804 597 L CB 1.294 43.363 42.059 0.016 0.000 1.181 597 L HN 0.572 nan 8.230 nan 0.000 0.469 598 L N -0.205 121.056 121.223 0.064 0.000 2.409 598 L HA 0.887 5.227 4.340 -0.000 0.000 0.255 598 L C -0.551 176.465 176.870 0.244 0.000 1.027 598 L CA -0.195 54.744 54.840 0.165 0.000 0.834 598 L CB 2.035 44.223 42.059 0.214 0.000 1.426 598 L HN 0.729 nan 8.230 nan 0.000 0.411 599 A N 0.372 123.336 122.820 0.240 0.000 2.437 599 A HA 0.554 4.874 4.320 -0.000 0.000 0.288 599 A C -0.465 177.206 177.584 0.144 0.000 1.201 599 A CA -0.778 51.375 52.037 0.194 0.000 0.795 599 A CB 0.576 19.638 19.000 0.104 0.000 1.359 599 A HN 0.755 nan 8.150 nan 0.000 0.435 600 N N 0.900 119.620 118.700 0.034 0.000 1.830 600 N HA -0.118 4.622 4.740 -0.000 0.000 0.306 600 N C -1.171 174.275 175.510 -0.107 0.000 1.266 600 N CA 0.553 53.557 53.050 -0.077 0.000 0.920 600 N CB 0.312 38.766 38.487 -0.054 0.000 1.234 600 N HN 0.421 nan 8.380 nan 0.000 0.498 601 P HA -0.046 nan 4.420 nan 0.000 0.207 601 P C -0.381 176.815 177.300 -0.172 0.000 1.212 601 P CA 0.692 63.683 63.100 -0.182 0.000 0.914 601 P CB 0.130 31.634 31.700 -0.326 0.000 0.750 602 Q N -0.105 119.555 119.800 -0.233 0.000 2.463 602 Q HA -0.166 4.174 4.340 -0.000 0.000 0.299 602 Q C -0.242 175.697 176.000 -0.102 0.000 1.353 602 Q CA 1.126 56.834 55.803 -0.158 0.000 0.828 602 Q CB -2.029 26.632 28.738 -0.128 0.000 1.157 602 Q HN 0.630 nan 8.270 nan 0.000 0.436 603 K N -1.274 119.072 120.400 -0.091 0.000 2.542 603 K HA 0.591 4.911 4.320 -0.000 0.000 0.259 603 K C -0.651 175.923 176.600 -0.043 0.000 0.932 603 K CA -1.047 55.200 56.287 -0.067 0.000 0.820 603 K CB 2.162 34.611 32.500 -0.084 0.000 1.345 603 K HN -0.019 nan 8.250 nan 0.000 0.432 610 Y N -0.677 119.603 120.300 -0.033 0.000 2.326 610 Y HA 0.553 5.103 4.550 -0.000 0.000 0.324 610 Y C 0.261 176.027 175.900 -0.223 0.000 1.291 610 Y CA -0.743 57.227 58.100 -0.217 0.000 1.348 610 Y CB 0.899 39.151 38.460 -0.348 0.000 1.294 610 Y HN -0.190 nan 8.280 nan 0.000 0.525 611 K N 3.650 123.949 120.400 -0.168 0.000 2.530 611 K HA 0.302 4.622 4.320 -0.000 0.000 0.230 611 K C -1.562 175.007 176.600 -0.053 0.000 1.002 611 K CA -0.360 55.870 56.287 -0.095 0.000 1.014 611 K CB 0.859 33.307 32.500 -0.086 0.000 1.286 611 K HN 0.870 nan 8.250 nan 0.000 0.480 612 L N 2.638 123.936 121.223 0.124 0.000 2.305 612 L HA 0.391 4.731 4.340 -0.000 0.000 0.281 612 L C -0.636 176.363 176.870 0.216 0.000 1.085 612 L CA 0.208 55.181 54.840 0.221 0.000 0.813 612 L CB 1.253 43.447 42.059 0.225 0.000 1.157 612 L HN 0.408 nan 8.230 nan 0.000 0.436 613 T N 5.059 119.775 114.554 0.270 0.000 2.893 613 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 613 T C -0.991 173.931 174.700 0.370 0.000 1.027 613 T CA -0.331 61.892 62.100 0.204 0.000 0.988 613 T CB 1.553 70.491 68.868 0.117 0.000 1.043 613 T HN 0.498 nan 8.240 nan 0.000 0.461 614 F N -1.444 118.614 119.950 0.180 0.000 2.725 614 F HA 0.690 5.217 4.527 -0.000 0.000 0.309 614 F C -1.120 174.788 175.800 0.180 0.000 1.132 614 F CA -0.969 57.121 58.000 0.150 0.000 0.957 614 F CB 0.874 39.949 39.000 0.125 0.000 1.286 614 F HN 0.397 nan 8.300 nan 0.000 0.440 615 T N 3.371 118.108 114.554 0.304 0.000 2.859 615 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 615 T C -0.754 174.104 174.700 0.263 0.000 1.005 615 T CA -0.524 61.689 62.100 0.189 0.000 1.025 615 T CB 1.242 70.169 68.868 0.099 0.000 0.977 615 T HN 0.815 nan 8.240 nan 0.000 0.458 616 M N 3.164 122.900 119.600 0.227 0.000 3.093 616 M HA 0.359 4.839 4.480 -0.000 0.000 0.336 616 M C 0.274 176.644 176.300 0.117 0.000 1.637 616 M CA -0.211 55.213 55.300 0.207 0.000 0.543 616 M CB 0.170 32.976 32.600 0.344 0.000 1.571 616 M HN 0.910 nan 8.290 nan 0.000 0.431 617 G N 2.948 111.789 108.800 0.068 0.000 2.561 617 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 617 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 617 G C 0.372 175.286 174.900 0.024 0.000 0.124 617 G CA 1.008 46.130 45.100 0.037 0.000 1.129 617 G HN 1.167 nan 8.290 nan 0.000 0.532 618 D N 0.693 121.095 120.400 0.003 0.000 3.079 618 D HA -0.209 4.431 4.640 -0.000 0.000 0.214 618 D C -0.005 176.269 176.300 -0.043 0.000 1.145 618 D CA 2.164 56.155 54.000 -0.016 0.000 0.958 618 D CB -0.996 39.800 40.800 -0.007 0.000 1.117 618 D HN 0.805 nan 8.370 nan 0.000 0.416 619 Q N -0.041 119.728 119.800 -0.052 0.000 2.296 619 Q HA 0.388 4.728 4.340 -0.000 0.000 0.254 619 Q C -0.995 174.882 176.000 -0.205 0.000 0.936 619 Q CA -0.314 55.399 55.803 -0.150 0.000 0.834 619 Q CB 2.026 30.723 28.738 -0.069 0.000 1.340 619 Q HN 0.182 nan 8.270 nan 0.000 0.428 620 T N 2.141 116.471 114.554 -0.373 0.000 2.918 620 T HA 0.753 5.103 4.350 -0.000 0.000 0.286 620 T C -1.055 173.238 174.700 -0.678 0.000 1.026 620 T CA -0.208 61.691 62.100 -0.335 0.000 1.031 620 T CB 0.722 69.475 68.868 -0.192 0.000 1.046 620 T HN 0.263 nan 8.240 nan 0.000 0.479 621 Y N 1.228 121.288 120.300 -0.400 0.000 2.553 621 Y HA 0.568 5.118 4.550 -0.000 0.000 0.347 621 Y C 0.087 175.784 175.900 -0.339 0.000 1.019 621 Y CA -1.111 56.694 58.100 -0.493 0.000 1.032 621 Y CB 2.007 39.781 38.460 -1.142 0.000 1.284 621 Y HN 0.579 nan 8.280 nan 0.000 0.466 622 N N 1.714 120.408 118.700 -0.010 0.000 2.629 622 N HA 0.290 5.030 4.740 -0.000 0.000 0.277 622 N C -1.780 173.773 175.510 0.073 0.000 1.188 622 N CA -0.307 52.752 53.050 0.014 0.000 0.835 622 N CB 0.982 39.462 38.487 -0.012 0.000 1.420 622 N HN 0.670 nan 8.380 nan 0.000 0.542 623 E N 1.836 122.100 120.200 0.108 0.000 2.281 623 E HA 0.690 5.040 4.350 -0.000 0.000 0.262 623 E C -1.156 175.482 176.600 0.064 0.000 0.933 623 E CA -0.609 55.884 56.400 0.155 0.000 0.809 623 E CB 1.767 31.624 29.700 0.262 0.000 1.242 623 E HN 0.574 nan 8.360 nan 0.000 0.418 624 M N 0.815 120.398 119.600 -0.029 0.000 2.471 624 M HA 0.686 5.166 4.480 -0.000 0.000 0.284 624 M C -1.347 174.632 176.300 -0.535 0.000 1.203 624 M CA -0.229 54.862 55.300 -0.348 0.000 0.915 624 M CB 2.231 34.719 32.600 -0.187 0.000 1.734 624 M HN 0.577 nan 8.290 nan 0.000 0.485 625 G N 1.652 109.802 108.800 -1.084 0.000 2.506 625 G HA2 0.528 4.488 3.960 -0.000 0.000 0.292 625 G HA3 0.528 4.488 3.960 -0.000 0.000 0.292 625 G C -2.543 172.120 174.900 -0.394 0.000 1.425 625 G CA -0.632 44.092 45.100 -0.626 0.000 0.788 625 G HN 0.586 nan 8.290 nan 0.000 0.490 626 D N -1.004 119.382 120.400 -0.023 0.000 2.350 626 D HA 0.629 5.269 4.640 -0.000 0.000 0.245 626 D C -0.558 175.855 176.300 0.189 0.000 1.036 626 D CA -0.126 53.915 54.000 0.068 0.000 0.848 626 D CB 2.515 43.336 40.800 0.035 0.000 1.307 626 D HN 0.258 nan 8.370 nan 0.000 0.469 627 V N 2.237 122.299 119.914 0.247 0.000 2.623 627 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 627 V C -0.844 175.458 176.094 0.347 0.000 1.054 627 V CA -0.721 61.763 62.300 0.306 0.000 0.882 627 V CB 1.972 34.015 31.823 0.367 0.000 1.002 627 V HN 0.732 nan 8.190 nan 0.000 0.424 628 D N 2.257 122.838 120.400 0.301 0.000 2.651 628 D HA 0.102 4.742 4.640 -0.000 0.000 0.280 628 D C 0.359 176.820 176.300 0.268 0.000 1.496 628 D CA -0.267 53.884 54.000 0.251 0.000 0.792 628 D CB 0.548 41.424 40.800 0.127 0.000 1.144 628 D HN 0.384 nan 8.370 nan 0.000 0.470 629 Q N 0.007 120.001 119.800 0.325 0.000 2.237 629 Q HA 0.320 4.660 4.340 -0.000 0.000 0.252 629 Q C -0.602 175.519 176.000 0.201 0.000 0.877 629 Q CA -0.392 55.547 55.803 0.228 0.000 1.011 629 Q CB -0.068 28.777 28.738 0.178 0.000 1.118 629 Q HN 0.158 nan 8.270 nan 0.000 0.458 630 F N 2.015 121.959 119.950 -0.010 0.000 2.532 630 F HA 0.179 4.706 4.527 -0.000 0.000 0.323 630 F C -1.513 174.149 175.800 -0.231 0.000 1.234 630 F CA -1.768 56.076 58.000 -0.259 0.000 1.323 630 F CB 0.102 39.050 39.000 -0.087 0.000 1.183 630 F HN 0.078 nan 8.300 nan 0.000 0.589 631 P HA 0.253 nan 4.420 nan 0.000 0.288 631 P C -2.766 174.690 177.300 0.260 0.000 1.267 631 P CA -1.956 61.141 63.100 -0.005 0.000 0.815 631 P CB 0.673 32.295 31.700 -0.130 0.000 0.989 632 P HA -0.012 nan 4.420 nan 0.000 0.261 632 P C -1.594 175.754 177.300 0.080 0.000 1.173 632 P CA -0.691 62.478 63.100 0.114 0.000 0.760 632 P CB -0.493 31.244 31.700 0.063 0.000 0.783 633 P HA -0.121 nan 4.420 nan 0.000 0.230 633 P C 0.607 177.667 177.300 -0.399 0.000 1.158 633 P CA 1.179 63.812 63.100 -0.780 0.000 0.769 633 P CB 0.192 31.390 31.700 -0.835 0.000 0.807 634 E N -0.794 119.309 120.200 -0.161 0.000 2.472 634 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 634 E C 1.849 178.450 176.600 0.001 0.000 1.046 634 E CA 1.181 57.536 56.400 -0.076 0.000 0.871 634 E CB -0.688 28.987 29.700 -0.041 0.000 0.806 634 E HN 0.260 nan 8.360 nan 0.000 0.533 635 T N -2.095 112.502 114.554 0.072 0.000 2.959 635 T HA -0.007 4.343 4.350 -0.000 0.000 0.254 635 T C 0.713 175.566 174.700 0.256 0.000 1.003 635 T CA -0.251 61.935 62.100 0.144 0.000 0.950 635 T CB -0.177 68.770 68.868 0.132 0.000 1.090 635 T HN 0.146 nan 8.240 nan 0.000 0.503 636 W N 2.523 123.828 121.300 0.008 0.000 2.296 636 W HA 0.164 4.824 4.660 -0.000 0.000 0.296 636 W C 1.772 178.302 176.519 0.019 0.000 1.220 636 W CA 0.904 58.258 57.345 0.014 0.000 1.223 636 W CB -1.043 28.427 29.460 0.016 0.000 1.139 636 W HN 0.444 nan 8.180 nan 0.000 0.534 637 G N -0.854 108.094 108.800 0.245 0.000 3.714 637 G HA2 0.366 4.326 3.960 -0.000 0.000 0.276 637 G HA3 0.366 4.326 3.960 -0.000 0.000 0.276 637 G C 0.463 175.424 174.900 0.101 0.000 1.058 637 G CA 0.551 45.736 45.100 0.142 0.000 1.700 637 G HN 0.094 nan 8.290 nan 0.000 0.605 638 S N 0.615 116.374 115.700 0.098 0.000 5.323 638 S HA 0.100 4.570 4.470 -0.000 0.000 0.152 638 S C 1.035 175.672 174.600 0.062 0.000 1.116 638 S CA -0.257 57.986 58.200 0.072 0.000 1.363 638 S CB -0.940 62.305 63.200 0.074 0.000 1.891 638 S HN 0.283 nan 8.310 nan 0.000 0.543 639 L N 0.000 121.266 121.223 0.072 0.000 2.949 639 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 639 L CA 0.000 54.874 54.840 0.057 0.000 0.813 639 L CB 0.000 42.092 42.059 0.055 0.000 0.961 639 L HN 0.000 nan 8.230 nan 0.000 0.502