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 3n7c_1_B DATA FIRST_RESID 503 DATA SEQUENCE EEVLFCEKAK LLIFXXXXXG YTSRGVGELK LLRKKDDKGK VRVLCRSXXX DATA SEQUENCE GHVLLNTSVV KSFKYQPIDA DNENLIKWPI ITXXXLETFI IKVKQKADGR DATA SEQUENCE RLVGAVADAQ QA 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 503 E HA 0.000 nan 4.350 nan 0.000 0.291 503 E C 0.000 176.602 176.600 0.004 0.000 1.382 503 E CA 0.000 56.402 56.400 0.004 0.000 0.976 503 E CB 0.000 29.701 29.700 0.003 0.000 0.812 504 E N 1.699 121.903 120.200 0.007 0.000 2.195 504 E HA 0.534 4.932 4.350 0.081 0.000 0.271 504 E C -0.582 176.025 176.600 0.013 0.000 0.923 504 E CA -0.911 55.494 56.400 0.008 0.000 0.790 504 E CB 1.953 31.659 29.700 0.009 0.000 1.155 504 E HN 0.086 nan 8.360 nan 0.000 0.402 505 V N 4.044 123.964 119.914 0.011 0.000 2.530 505 V HA 0.040 4.209 4.120 0.081 0.000 0.282 505 V C 0.998 177.112 176.094 0.033 0.000 1.048 505 V CA -0.085 62.226 62.300 0.018 0.000 0.997 505 V CB 0.658 32.481 31.823 0.001 0.000 0.987 505 V HN 0.739 nan 8.190 nan 0.000 0.477 506 L N 4.454 125.715 121.223 0.064 0.000 2.575 506 L HA 0.449 4.838 4.340 0.081 0.000 0.228 506 L C 0.160 177.135 176.870 0.176 0.000 1.075 506 L CA 0.618 55.515 54.840 0.094 0.000 0.867 506 L CB 0.357 42.470 42.059 0.089 0.000 1.097 506 L HN 0.616 nan 8.230 nan 0.000 0.485 507 F N -0.428 119.510 119.950 -0.020 0.000 2.688 507 F HA 0.525 5.103 4.527 0.085 0.000 0.308 507 F C -1.594 174.183 175.800 -0.039 0.000 1.117 507 F CA -1.247 56.739 58.000 -0.023 0.000 0.976 507 F CB 1.452 40.442 39.000 -0.017 0.000 1.291 507 F HN -0.256 nan 8.300 nan 0.000 0.439 508 C N 4.322 123.226 119.300 -0.660 0.000 2.985 508 C HA 0.995 5.503 4.460 0.081 0.000 0.314 508 C C -0.852 173.648 174.990 -0.816 0.000 1.215 508 C CA 1.043 59.782 59.018 -0.465 0.000 1.414 508 C CB 0.861 28.466 27.740 -0.224 0.000 1.842 508 C HN 1.446 nan 8.230 nan 0.000 0.477 509 E N 2.751 122.714 120.200 -0.395 0.000 2.389 509 E HA 0.558 4.956 4.350 0.081 0.000 0.281 509 E C -1.671 174.889 176.600 -0.068 0.000 1.072 509 E CA -0.644 55.606 56.400 -0.251 0.000 0.845 509 E CB 1.093 30.690 29.700 -0.171 0.000 1.239 509 E HN 0.924 nan 8.360 nan 0.000 0.434 510 K N 0.279 120.648 120.400 -0.050 0.000 2.326 510 K HA 0.744 5.113 4.320 0.081 0.000 0.275 510 K C -0.306 176.299 176.600 0.009 0.000 1.018 510 K CA 0.826 57.099 56.287 -0.022 0.000 0.962 510 K CB 1.262 33.748 32.500 -0.024 0.000 0.953 510 K HN 1.265 nan 8.250 nan 0.000 0.475 511 A N 3.566 126.388 122.820 0.004 0.000 2.549 511 A HA 0.459 4.828 4.320 0.081 0.000 0.297 511 A C -1.485 176.100 177.584 0.002 0.000 1.061 511 A CA -0.889 51.155 52.037 0.012 0.000 0.690 511 A CB 1.154 20.157 19.000 0.005 0.000 1.287 511 A HN 0.704 nan 8.150 nan 0.000 0.402 512 K N 1.361 121.768 120.400 0.012 0.000 2.138 512 K HA 0.727 5.095 4.320 0.081 0.000 0.263 512 K C -1.684 174.936 176.600 0.035 0.000 0.965 512 K CA -0.533 55.766 56.287 0.020 0.000 0.868 512 K CB 1.138 33.653 32.500 0.024 0.000 1.083 512 K HN 0.593 nan 8.250 nan 0.000 0.443 513 L N 4.895 126.154 121.223 0.059 0.000 2.341 513 L HA 0.466 4.855 4.340 0.081 0.000 0.278 513 L C -1.627 175.345 176.870 0.170 0.000 1.005 513 L CA -0.544 54.370 54.840 0.124 0.000 0.818 513 L CB 1.394 43.527 42.059 0.123 0.000 1.259 513 L HN 0.593 nan 8.230 nan 0.000 0.418 514 L N 5.139 126.486 121.223 0.205 0.000 2.354 514 L HA 0.603 4.991 4.340 0.081 0.000 0.264 514 L C -0.684 176.281 176.870 0.158 0.000 1.008 514 L CA -0.310 54.637 54.840 0.177 0.000 0.819 514 L CB 1.968 44.119 42.059 0.154 0.000 1.339 514 L HN 0.444 nan 8.230 nan 0.000 0.420 515 I N 0.939 121.518 120.570 0.016 0.000 2.493 515 I HA 0.446 4.665 4.170 0.081 0.000 0.298 515 I C -0.741 175.349 176.117 -0.045 0.000 0.998 515 I CA -0.650 60.498 61.300 -0.252 0.000 1.137 515 I CB 1.785 39.467 38.000 -0.529 0.000 1.310 515 I HN 0.546 nan 8.210 nan 0.000 0.445 523 Y N 0.716 120.998 120.300 -0.029 0.000 2.331 523 Y HA 0.599 5.217 4.550 0.112 0.000 0.338 523 Y C 0.640 176.524 175.900 -0.027 0.000 0.976 523 Y CA -0.322 57.778 58.100 0.000 0.000 1.137 523 Y CB 2.388 40.886 38.460 0.063 0.000 1.172 523 Y HN 0.443 nan 8.280 nan 0.000 0.478 524 T N 1.962 116.560 114.554 0.073 0.000 2.794 524 T HA 0.230 4.628 4.350 0.081 0.000 0.280 524 T C 0.076 174.815 174.700 0.065 0.000 0.987 524 T CA -0.848 61.274 62.100 0.037 0.000 0.993 524 T CB 1.420 70.274 68.868 -0.024 0.000 0.939 524 T HN 0.583 nan 8.240 nan 0.000 0.449 525 S N 1.248 116.986 115.700 0.064 0.000 2.558 525 S HA 0.075 4.594 4.470 0.081 0.000 0.287 525 S C 0.997 175.642 174.600 0.075 0.000 1.321 525 S CA -0.181 58.061 58.200 0.071 0.000 1.048 525 S CB 0.244 63.479 63.200 0.058 0.000 0.844 525 S HN 0.583 nan 8.310 nan 0.000 0.512 526 R N 1.320 121.881 120.500 0.100 0.000 2.453 526 R HA 0.323 4.712 4.340 0.081 0.000 0.233 526 R C 0.764 177.128 176.300 0.106 0.000 0.895 526 R CA 0.747 56.921 56.100 0.123 0.000 1.028 526 R CB 0.380 30.794 30.300 0.189 0.000 1.255 526 R HN 0.872 nan 8.270 nan 0.000 0.571 527 G N -0.197 108.650 108.800 0.077 0.000 2.359 527 G HA2 0.059 4.068 3.960 0.081 0.000 0.314 527 G HA3 0.059 4.068 3.960 0.081 0.000 0.314 527 G C -1.716 173.199 174.900 0.025 0.000 1.364 527 G CA -0.780 44.351 45.100 0.051 0.000 0.978 527 G HN -0.085 nan 8.290 nan 0.000 0.615 528 V N 0.130 120.051 119.914 0.012 0.000 2.628 528 V HA 1.014 5.183 4.120 0.081 0.000 0.306 528 V C 0.878 176.959 176.094 -0.021 0.000 1.045 528 V CA 0.533 62.833 62.300 -0.000 0.000 0.905 528 V CB 1.292 33.120 31.823 0.007 0.000 0.997 528 V HN 2.199 nan 8.190 nan 0.000 0.436 529 G N 1.804 110.584 108.800 -0.032 0.000 2.488 529 G HA2 0.629 4.637 3.960 0.081 0.000 0.301 529 G HA3 0.629 4.637 3.960 0.081 0.000 0.301 529 G C -1.075 173.798 174.900 -0.045 0.000 1.339 529 G CA 0.117 45.189 45.100 -0.046 0.000 0.803 529 G HN 0.897 nan 8.290 nan 0.000 0.482 530 E N -0.623 119.547 120.200 -0.050 0.000 2.200 530 E HA 0.637 5.035 4.350 0.081 0.000 0.283 530 E C -0.693 175.876 176.600 -0.052 0.000 1.015 530 E CA -0.683 55.688 56.400 -0.048 0.000 0.819 530 E CB 1.682 31.352 29.700 -0.050 0.000 1.081 530 E HN 0.994 nan 8.360 nan 0.000 0.397 531 L N 2.445 123.651 121.223 -0.028 0.000 2.282 531 L HA 0.543 4.931 4.340 0.081 0.000 0.288 531 L C -0.247 176.648 176.870 0.042 0.000 1.033 531 L CA -0.328 54.495 54.840 -0.028 0.000 0.807 531 L CB 1.223 43.273 42.059 -0.015 0.000 1.209 531 L HN 0.562 nan 8.230 nan 0.000 0.423 532 K N 5.219 125.620 120.400 0.002 0.000 2.328 532 K HA 0.511 4.879 4.320 0.081 0.000 0.246 532 K C -1.473 175.146 176.600 0.031 0.000 0.955 532 K CA -0.828 55.494 56.287 0.058 0.000 0.817 532 K CB 2.541 35.047 32.500 0.009 0.000 1.208 532 K HN 0.504 nan 8.250 nan 0.000 0.432 533 L N 4.020 125.301 121.223 0.098 0.000 2.280 533 L HA 0.437 4.825 4.340 0.081 0.000 0.287 533 L C -1.418 175.481 176.870 0.047 0.000 1.023 533 L CA -0.632 54.237 54.840 0.048 0.000 0.819 533 L CB 0.527 42.631 42.059 0.075 0.000 1.212 533 L HN 0.427 nan 8.230 nan 0.000 0.420 534 L N 5.368 126.603 121.223 0.020 0.000 2.346 534 L HA 0.637 5.026 4.340 0.081 0.000 0.274 534 L C -0.350 176.531 176.870 0.017 0.000 1.007 534 L CA -0.629 54.221 54.840 0.016 0.000 0.818 534 L CB 1.967 44.028 42.059 0.004 0.000 1.284 534 L HN 0.571 nan 8.230 nan 0.000 0.424 535 R N 2.303 122.814 120.500 0.017 0.000 2.621 535 R HA 0.376 4.765 4.340 0.081 0.000 0.292 535 R C -0.956 175.351 176.300 0.012 0.000 0.969 535 R CA -0.942 55.167 56.100 0.016 0.000 0.887 535 R CB 1.662 31.973 30.300 0.019 0.000 1.180 535 R HN 0.414 nan 8.270 nan 0.000 0.450 536 K N 2.738 123.145 120.400 0.011 0.000 2.448 536 K HA 0.006 4.374 4.320 0.081 0.000 0.278 536 K C 1.076 177.681 176.600 0.008 0.000 1.009 536 K CA 0.444 56.736 56.287 0.009 0.000 0.995 536 K CB 1.114 33.619 32.500 0.008 0.000 0.917 536 K HN 0.795 nan 8.250 nan 0.000 0.481 537 K N 2.798 123.202 120.400 0.007 0.000 2.148 537 K HA -0.125 4.243 4.320 0.081 0.000 0.204 537 K C 1.091 177.695 176.600 0.006 0.000 1.050 537 K CA 1.797 58.088 56.287 0.006 0.000 0.942 537 K CB -0.271 32.232 32.500 0.005 0.000 0.724 537 K HN 0.540 nan 8.250 nan 0.000 0.446 538 D N -0.074 120.330 120.400 0.005 0.000 2.349 538 D HA 0.045 4.733 4.640 0.081 0.000 0.215 538 D C -0.463 175.840 176.300 0.005 0.000 1.016 538 D CA 0.469 54.472 54.000 0.005 0.000 0.870 538 D CB 0.539 41.342 40.800 0.004 0.000 0.917 538 D HN 0.494 nan 8.370 nan 0.000 0.524 539 D N -0.105 120.299 120.400 0.006 0.000 2.354 539 D HA 0.075 4.763 4.640 0.081 0.000 0.230 539 D C 0.598 176.902 176.300 0.008 0.000 1.361 539 D CA -0.342 53.661 54.000 0.006 0.000 0.992 539 D CB 0.911 41.715 40.800 0.006 0.000 1.409 539 D HN -0.296 nan 8.370 nan 0.000 0.573 540 K N 1.108 121.513 120.400 0.008 0.000 2.286 540 K HA -0.078 4.291 4.320 0.081 0.000 0.203 540 K C 1.673 178.278 176.600 0.010 0.000 1.045 540 K CA 1.190 57.482 56.287 0.009 0.000 0.935 540 K CB 0.181 32.686 32.500 0.009 0.000 0.737 540 K HN 0.402 nan 8.250 nan 0.000 0.460 541 G N 1.088 109.893 108.800 0.008 0.000 2.848 541 G HA2 -0.105 3.903 3.960 0.081 0.000 0.208 541 G HA3 -0.105 3.903 3.960 0.081 0.000 0.208 541 G C 0.103 175.009 174.900 0.010 0.000 1.152 541 G CA 0.004 45.108 45.100 0.007 0.000 0.789 541 G HN 0.122 nan 8.290 nan 0.000 0.531 542 K N 1.128 121.534 120.400 0.012 0.000 2.347 542 K HA 0.483 4.851 4.320 0.081 0.000 0.262 542 K C -1.337 175.274 176.600 0.017 0.000 1.052 542 K CA -0.308 55.988 56.287 0.015 0.000 0.946 542 K CB 2.420 34.927 32.500 0.012 0.000 1.220 542 K HN -0.067 nan 8.250 nan 0.000 0.450 543 V N 3.710 123.638 119.914 0.023 0.000 2.656 543 V HA 0.491 4.659 4.120 0.081 0.000 0.307 543 V C -0.275 175.841 176.094 0.035 0.000 1.051 543 V CA -1.007 61.308 62.300 0.025 0.000 0.893 543 V CB 1.931 33.768 31.823 0.023 0.000 0.999 543 V HN 0.793 nan 8.190 nan 0.000 0.426 544 R N 2.633 123.150 120.500 0.027 0.000 2.837 544 R HA 0.900 5.289 4.340 0.081 0.000 0.271 544 R C -1.858 174.439 176.300 -0.005 0.000 0.993 544 R CA -0.847 55.269 56.100 0.027 0.000 0.931 544 R CB 2.085 32.394 30.300 0.015 0.000 1.206 544 R HN 0.316 nan 8.270 nan 0.000 0.474 545 V N 2.363 122.254 119.914 -0.039 0.000 2.427 545 V HA 0.385 4.554 4.120 0.081 0.000 0.286 545 V C -0.778 175.222 176.094 -0.157 0.000 1.034 545 V CA -0.778 61.423 62.300 -0.164 0.000 0.893 545 V CB 1.235 32.813 31.823 -0.409 0.000 0.982 545 V HN 0.581 nan 8.190 nan 0.000 0.452 546 L N 5.798 126.936 121.223 -0.141 0.000 2.376 546 L HA 0.698 5.086 4.340 0.081 0.000 0.275 546 L C -0.813 175.975 176.870 -0.136 0.000 0.987 546 L CA 0.085 54.853 54.840 -0.120 0.000 0.828 546 L CB 1.468 43.485 42.059 -0.070 0.000 1.249 546 L HN 0.806 nan 8.230 nan 0.000 0.409 547 C N 4.573 123.778 119.300 -0.159 0.000 2.396 547 C HA 0.960 5.469 4.460 0.081 0.000 0.321 547 C C 0.015 174.920 174.990 -0.142 0.000 1.233 547 C CA -0.158 58.770 59.018 -0.151 0.000 1.440 547 C CB 0.757 28.383 27.740 -0.191 0.000 2.110 547 C HN 1.015 nan 8.230 nan 0.000 0.473 548 R N 4.047 124.478 120.500 -0.115 0.000 2.393 548 R HA 0.765 5.153 4.340 0.081 0.000 0.315 548 R C 0.312 176.546 176.300 -0.110 0.000 0.952 548 R CA 0.291 56.324 56.100 -0.112 0.000 0.842 548 R CB 1.248 31.509 30.300 -0.066 0.000 1.163 548 R HN 1.052 nan 8.270 nan 0.000 0.450 554 H N -0.634 118.437 119.070 0.001 0.000 2.505 554 H HA 0.597 5.206 4.556 0.087 0.000 0.355 554 H C -0.497 174.830 175.328 -0.002 0.000 1.179 554 H CA -0.835 55.215 56.048 0.002 0.000 1.343 554 H CB 1.511 31.278 29.762 0.008 0.000 1.501 554 H HN -0.086 nan 8.280 nan 0.000 0.569 555 V N 4.073 123.959 119.914 -0.046 0.000 2.446 555 V HA -0.060 4.108 4.120 0.081 0.000 0.276 555 V C 1.623 177.603 176.094 -0.190 0.000 1.030 555 V CA -0.004 62.226 62.300 -0.116 0.000 1.033 555 V CB 0.068 31.868 31.823 -0.038 0.000 0.993 555 V HN 0.683 nan 8.190 nan 0.000 0.477 556 L N 4.920 125.992 121.223 -0.252 0.000 2.249 556 L HA 0.255 4.643 4.340 0.081 0.000 0.207 556 L C 0.283 177.069 176.870 -0.141 0.000 1.090 556 L CA 0.796 55.514 54.840 -0.202 0.000 0.802 556 L CB 0.104 42.045 42.059 -0.197 0.000 0.947 556 L HN 0.448 nan 8.230 nan 0.000 0.453 557 L N 0.038 121.142 121.223 -0.198 0.000 2.505 557 L HA 0.445 4.834 4.340 0.081 0.000 0.266 557 L C -1.304 175.449 176.870 -0.195 0.000 0.954 557 L CA -0.230 54.442 54.840 -0.279 0.000 0.852 557 L CB 1.777 43.548 42.059 -0.480 0.000 1.282 557 L HN -0.123 nan 8.230 nan 0.000 0.403 558 N N 2.328 120.946 118.700 -0.136 0.000 2.675 558 N HA 0.614 5.403 4.740 0.081 0.000 0.254 558 N C -1.689 173.799 175.510 -0.037 0.000 1.224 558 N CA 0.042 53.045 53.050 -0.079 0.000 0.777 558 N CB 1.181 39.644 38.487 -0.040 0.000 1.256 558 N HN 0.692 nan 8.380 nan 0.000 0.531 559 T N -1.174 113.363 114.554 -0.028 0.000 2.903 559 T HA 0.564 4.962 4.350 0.081 0.000 0.299 559 T C -0.255 174.506 174.700 0.101 0.000 1.093 559 T CA -0.733 61.404 62.100 0.061 0.000 1.002 559 T CB 1.074 70.022 68.868 0.133 0.000 1.127 559 T HN 0.099 nan 8.240 nan 0.000 0.488 560 S N 1.006 116.777 115.700 0.119 0.000 2.576 560 S HA 0.363 4.881 4.470 0.081 0.000 0.276 560 S C 0.483 175.194 174.600 0.185 0.000 1.339 560 S CA -0.747 57.524 58.200 0.118 0.000 1.039 560 S CB 0.506 63.757 63.200 0.086 0.000 0.902 560 S HN 0.634 nan 8.310 nan 0.000 0.516 561 V N 3.893 123.892 119.914 0.142 0.000 2.572 561 V HA 0.124 4.292 4.120 0.081 0.000 0.291 561 V C 0.250 176.426 176.094 0.137 0.000 1.039 561 V CA -0.192 62.183 62.300 0.126 0.000 1.055 561 V CB 0.867 32.695 31.823 0.008 0.000 0.969 561 V HN 0.620 nan 8.190 nan 0.000 0.482 562 V N 5.215 125.260 119.914 0.217 0.000 2.539 562 V HA 0.418 4.586 4.120 0.081 0.000 0.292 562 V C 1.248 177.321 176.094 -0.035 0.000 1.045 562 V CA 0.175 62.476 62.300 0.001 0.000 0.945 562 V CB 1.285 32.966 31.823 -0.236 0.000 0.993 562 V HN 1.033 nan 8.190 nan 0.000 0.464 563 K N 2.106 122.447 120.400 -0.099 0.000 2.097 563 K HA -0.132 4.236 4.320 0.081 0.000 0.206 563 K C 1.909 178.425 176.600 -0.140 0.000 1.049 563 K CA 1.876 58.113 56.287 -0.083 0.000 0.933 563 K CB -0.712 31.744 32.500 -0.074 0.000 0.717 563 K HN 0.909 nan 8.250 nan 0.000 0.442 564 S N -0.589 114.943 115.700 -0.279 0.000 2.603 564 S HA 0.285 4.803 4.470 0.081 0.000 0.220 564 S C 0.125 174.558 174.600 -0.278 0.000 0.967 564 S CA -0.468 57.552 58.200 -0.299 0.000 0.920 564 S CB -0.461 62.519 63.200 -0.366 0.000 0.773 564 S HN 0.248 nan 8.310 nan 0.000 0.529 565 F N 2.089 121.886 119.950 -0.256 0.000 2.458 565 F HA 0.578 5.161 4.527 0.095 0.000 0.330 565 F C 0.503 175.968 175.800 -0.559 0.000 1.082 565 F CA -1.949 55.757 58.000 -0.489 0.000 0.995 565 F CB 1.280 39.770 39.000 -0.849 0.000 1.170 565 F HN -0.148 nan 8.300 nan 0.000 0.478 566 K N 2.174 122.401 120.400 -0.288 0.000 2.156 566 K HA 0.421 4.789 4.320 0.081 0.000 0.271 566 K C -1.671 174.647 176.600 -0.470 0.000 0.995 566 K CA -0.604 55.516 56.287 -0.279 0.000 0.890 566 K CB 1.162 33.577 32.500 -0.142 0.000 1.073 566 K HN 0.480 nan 8.250 nan 0.000 0.454 567 Y N 2.847 123.025 120.300 -0.203 0.000 2.402 567 Y HA 0.164 4.748 4.550 0.057 0.000 0.332 567 Y C 0.208 176.029 175.900 -0.132 0.000 0.960 567 Y CA -0.519 57.410 58.100 -0.285 0.000 1.228 567 Y CB 1.188 39.326 38.460 -0.537 0.000 1.120 567 Y HN 0.511 nan 8.280 nan 0.000 0.491 568 Q N 2.827 122.639 119.800 0.020 0.000 2.565 568 Q HA 0.667 5.055 4.340 0.081 0.000 0.294 568 Q C -3.294 172.722 176.000 0.026 0.000 1.005 568 Q CA -2.733 53.081 55.803 0.019 0.000 0.771 568 Q CB 2.687 31.415 28.738 -0.016 0.000 1.486 568 Q HN 0.174 nan 8.270 nan 0.000 0.422 569 P HA 0.046 nan 4.420 nan 0.000 0.269 569 P C 0.738 178.037 177.300 -0.002 0.000 1.215 569 P CA -0.086 63.025 63.100 0.017 0.000 0.780 569 P CB 0.381 32.090 31.700 0.013 0.000 0.898 570 I N -0.588 119.976 120.570 -0.009 0.000 2.335 570 I HA -0.141 4.078 4.170 0.081 0.000 0.251 570 I C 0.094 176.200 176.117 -0.020 0.000 1.129 570 I CA 1.346 62.631 61.300 -0.025 0.000 1.402 570 I CB -0.732 37.240 38.000 -0.046 0.000 1.069 570 I HN 0.327 nan 8.210 nan 0.000 0.424 571 D N -1.206 119.187 120.400 -0.012 0.000 2.738 571 D HA 0.470 5.159 4.640 0.081 0.000 0.308 571 D C 0.341 176.639 176.300 -0.003 0.000 1.311 571 D CA -0.106 53.889 54.000 -0.009 0.000 0.799 571 D CB 1.080 41.875 40.800 -0.008 0.000 1.332 571 D HN -0.116 nan 8.370 nan 0.000 0.441 572 A N -0.661 122.158 122.820 -0.002 0.000 2.067 572 A HA 0.021 4.390 4.320 0.081 0.000 0.219 572 A C 1.081 178.668 177.584 0.004 0.000 1.158 572 A CA 1.379 53.417 52.037 0.002 0.000 0.661 572 A CB -0.669 18.332 19.000 0.002 0.000 0.801 572 A HN 0.551 nan 8.150 nan 0.000 0.452 573 D N -0.350 120.051 120.400 0.003 0.000 2.342 573 D HA 0.105 4.794 4.640 0.081 0.000 0.221 573 D C -0.105 176.197 176.300 0.003 0.000 1.101 573 D CA 0.085 54.087 54.000 0.004 0.000 0.837 573 D CB 0.152 40.954 40.800 0.003 0.000 0.938 573 D HN 0.261 nan 8.370 nan 0.000 0.508 574 N N 0.047 118.748 118.700 0.002 0.000 2.646 574 N HA 0.033 4.821 4.740 0.081 0.000 0.296 574 N C 0.744 176.258 175.510 0.006 0.000 1.886 574 N CA 0.196 53.246 53.050 0.000 0.000 0.855 574 N CB 1.045 39.526 38.487 -0.010 0.000 1.336 574 N HN 0.214 nan 8.380 nan 0.000 0.496 575 E N 0.936 121.144 120.200 0.013 0.000 2.338 575 E HA -0.163 4.236 4.350 0.081 0.000 0.197 575 E C 1.320 177.938 176.600 0.031 0.000 1.007 575 E CA 1.057 57.469 56.400 0.021 0.000 0.849 575 E CB -0.618 29.095 29.700 0.022 0.000 0.774 575 E HN 0.494 nan 8.360 nan 0.000 0.506 576 N N 0.031 118.748 118.700 0.028 0.000 2.398 576 N HA 0.064 4.853 4.740 0.081 0.000 0.188 576 N C 0.158 175.687 175.510 0.031 0.000 1.122 576 N CA 0.082 53.154 53.050 0.036 0.000 0.866 576 N CB 0.084 38.590 38.487 0.031 0.000 0.970 576 N HN 0.389 nan 8.380 nan 0.000 0.462 577 L N 1.851 123.085 121.223 0.019 0.000 2.295 577 L HA 0.434 4.823 4.340 0.081 0.000 0.281 577 L C -0.613 176.274 176.870 0.029 0.000 1.018 577 L CA -0.705 54.141 54.840 0.009 0.000 0.841 577 L CB 1.390 43.430 42.059 -0.031 0.000 1.218 577 L HN -0.120 nan 8.230 nan 0.000 0.424 578 I N 2.721 123.334 120.570 0.071 0.000 2.315 578 I HA 0.252 4.471 4.170 0.081 0.000 0.291 578 I C 0.760 176.980 176.117 0.172 0.000 1.006 578 I CA -0.465 60.913 61.300 0.130 0.000 1.265 578 I CB 1.197 39.316 38.000 0.198 0.000 1.387 578 I HN 0.554 nan 8.210 nan 0.000 0.475 579 K N 7.188 127.660 120.400 0.120 0.000 2.349 579 K HA 0.114 4.482 4.320 0.081 0.000 0.288 579 K C -0.689 176.024 176.600 0.189 0.000 1.058 579 K CA -0.417 55.938 56.287 0.114 0.000 0.953 579 K CB 0.688 33.187 32.500 -0.003 0.000 0.997 579 K HN 0.755 nan 8.250 nan 0.000 0.477 580 W N 6.837 128.192 121.300 0.093 0.000 2.433 580 W HA 0.290 4.978 4.660 0.046 0.000 0.288 580 W C -2.989 173.592 176.519 0.104 0.000 0.986 580 W CA -2.823 54.630 57.345 0.179 0.000 1.680 580 W CB 1.487 31.054 29.460 0.177 0.000 1.615 580 W HN 0.468 nan 8.180 nan 0.000 0.416 581 P HA 0.248 nan 4.420 nan 0.000 0.275 581 P C -0.384 176.838 177.300 -0.130 0.000 1.228 581 P CA 0.295 63.162 63.100 -0.387 0.000 0.786 581 P CB 1.363 32.345 31.700 -1.196 0.000 0.927 582 I N -1.396 119.258 120.570 0.141 0.000 2.865 582 I HA 0.591 4.809 4.170 0.081 0.000 0.302 582 I C -0.998 175.329 176.117 0.350 0.000 1.140 582 I CA -1.495 60.027 61.300 0.370 0.000 1.021 582 I CB 2.222 40.466 38.000 0.406 0.000 1.233 582 I HN 0.078 nan 8.210 nan 0.000 0.427 583 I N 4.279 125.076 120.570 0.377 0.000 2.321 583 I HA 0.515 4.733 4.170 0.081 0.000 0.291 583 I C 0.125 176.358 176.117 0.192 0.000 0.998 583 I CA -0.204 61.255 61.300 0.265 0.000 1.227 583 I CB 1.652 39.775 38.000 0.205 0.000 1.368 583 I HN 0.835 nan 8.210 nan 0.000 0.466 589 E N 1.709 121.992 120.200 0.138 0.000 2.288 589 E HA 0.814 5.213 4.350 0.081 0.000 0.268 589 E C -1.398 175.295 176.600 0.155 0.000 0.885 589 E CA -0.520 55.965 56.400 0.143 0.000 0.767 589 E CB 2.118 31.943 29.700 0.207 0.000 1.220 589 E HN 0.530 nan 8.360 nan 0.000 0.427 590 T N 3.115 117.730 114.554 0.102 0.000 2.786 590 T HA 0.476 4.874 4.350 0.081 0.000 0.283 590 T C -1.095 173.708 174.700 0.172 0.000 0.992 590 T CA -0.423 61.758 62.100 0.135 0.000 0.954 590 T CB 0.135 69.009 68.868 0.011 0.000 0.934 590 T HN 0.231 nan 8.240 nan 0.000 0.440 591 F N 2.398 122.487 119.950 0.232 0.000 2.470 591 F HA 0.601 5.136 4.527 0.013 0.000 0.329 591 F C 0.121 176.058 175.800 0.229 0.000 1.072 591 F CA -1.421 56.726 58.000 0.246 0.000 0.989 591 F CB 1.166 40.284 39.000 0.196 0.000 1.193 591 F HN 0.260 nan 8.300 nan 0.000 0.481 592 I N 4.447 125.212 120.570 0.325 0.000 2.377 592 I HA 0.282 4.501 4.170 0.081 0.000 0.293 592 I C -0.436 175.774 176.117 0.154 0.000 0.987 592 I CA -0.762 60.627 61.300 0.148 0.000 1.185 592 I CB 1.339 39.267 38.000 -0.120 0.000 1.341 592 I HN 0.255 nan 8.210 nan 0.000 0.455 593 I N 5.941 126.585 120.570 0.124 0.000 2.307 593 I HA 0.262 4.481 4.170 0.081 0.000 0.289 593 I C 0.460 176.599 176.117 0.037 0.000 1.021 593 I CA -0.636 60.692 61.300 0.047 0.000 1.224 593 I CB 0.617 38.605 38.000 -0.020 0.000 1.376 593 I HN 0.460 nan 8.210 nan 0.000 0.470 594 K N 7.201 127.616 120.400 0.026 0.000 2.253 594 K HA 0.550 4.919 4.320 0.081 0.000 0.277 594 K C -0.683 175.936 176.600 0.032 0.000 1.053 594 K CA -0.316 55.983 56.287 0.021 0.000 0.892 594 K CB 1.244 33.751 32.500 0.011 0.000 1.102 594 K HN 0.521 nan 8.250 nan 0.000 0.469 595 V N 0.493 120.435 119.914 0.046 0.000 3.103 595 V HA 0.516 4.684 4.120 0.081 0.000 0.318 595 V C 1.333 177.454 176.094 0.044 0.000 1.114 595 V CA -0.256 62.080 62.300 0.061 0.000 1.020 595 V CB 1.167 33.059 31.823 0.115 0.000 1.085 595 V HN 0.762 nan 8.190 nan 0.000 0.446 596 K N -0.064 120.358 120.400 0.037 0.000 2.103 596 K HA 0.002 4.371 4.320 0.081 0.000 0.207 596 K C 1.071 177.687 176.600 0.025 0.000 1.048 596 K CA 2.072 58.373 56.287 0.023 0.000 0.930 596 K CB -0.434 32.073 32.500 0.013 0.000 0.716 596 K HN 0.882 nan 8.250 nan 0.000 0.444 597 Q N -3.731 116.090 119.800 0.036 0.000 2.416 597 Q HA 0.469 4.858 4.340 0.081 0.000 0.281 597 Q C 1.168 177.193 176.000 0.042 0.000 1.067 597 Q CA 0.272 56.094 55.803 0.032 0.000 0.809 597 Q CB 2.182 30.937 28.738 0.028 0.000 1.418 597 Q HN 0.188 nan 8.270 nan 0.000 0.411 598 K N 0.692 121.112 120.400 0.034 0.000 2.089 598 K HA -0.199 4.169 4.320 0.081 0.000 0.210 598 K C 1.673 178.301 176.600 0.048 0.000 1.048 598 K CA 2.346 58.654 56.287 0.036 0.000 0.926 598 K CB -1.217 31.299 32.500 0.027 0.000 0.714 598 K HN 0.696 nan 8.250 nan 0.000 0.448 599 A N 1.917 124.765 122.820 0.047 0.000 1.902 599 A HA -0.173 4.195 4.320 0.081 0.000 0.217 599 A C 2.140 179.777 177.584 0.088 0.000 1.181 599 A CA 1.827 53.897 52.037 0.055 0.000 0.623 599 A CB -0.364 18.659 19.000 0.039 0.000 0.818 599 A HN 0.615 nan 8.150 nan 0.000 0.443 600 D N -0.146 120.314 120.400 0.101 0.000 2.117 600 D HA -0.086 4.602 4.640 0.081 0.000 0.197 600 D C 2.057 178.491 176.300 0.223 0.000 0.987 600 D CA 1.449 55.558 54.000 0.183 0.000 0.829 600 D CB -0.827 40.065 40.800 0.153 0.000 0.961 600 D HN 0.436 nan 8.370 nan 0.000 0.460 601 G N 0.886 109.764 108.800 0.130 0.000 2.446 601 G HA2 -0.294 3.714 3.960 0.081 0.000 0.217 601 G HA3 -0.294 3.714 3.960 0.081 0.000 0.217 601 G C 1.734 176.677 174.900 0.072 0.000 1.168 601 G CA 0.497 45.650 45.100 0.088 0.000 0.771 601 G HN 0.221 nan 8.290 nan 0.000 0.551 602 R N -0.287 120.257 120.500 0.073 0.000 2.091 602 R HA -0.025 4.364 4.340 0.081 0.000 0.238 602 R C 2.671 179.016 176.300 0.075 0.000 1.136 602 R CA 1.375 57.512 56.100 0.061 0.000 0.959 602 R CB -0.264 30.068 30.300 0.054 0.000 0.856 602 R HN 0.300 nan 8.270 nan 0.000 0.437 603 R N 0.619 121.193 120.500 0.125 0.000 2.090 603 R HA -0.103 4.286 4.340 0.081 0.000 0.228 603 R C 2.176 178.568 176.300 0.154 0.000 1.110 603 R CA 0.851 57.057 56.100 0.176 0.000 0.973 603 R CB -0.197 30.253 30.300 0.250 0.000 0.869 603 R HN 0.097 nan 8.270 nan 0.000 0.440 604 L N 0.577 121.822 121.223 0.038 0.000 2.012 604 L HA -0.138 4.250 4.340 0.081 0.000 0.210 604 L C 2.023 178.788 176.870 -0.174 0.000 1.073 604 L CA 1.627 56.195 54.840 -0.453 0.000 0.748 604 L CB -0.564 41.150 42.059 -0.575 0.000 0.891 604 L HN 0.017 nan 8.230 nan 0.000 0.431 605 V N -0.120 119.769 119.914 -0.042 0.000 2.358 605 V HA -0.166 4.002 4.120 0.081 0.000 0.246 605 V C 2.568 178.666 176.094 0.008 0.000 1.047 605 V CA 1.684 63.987 62.300 0.005 0.000 1.035 605 V CB -1.268 30.573 31.823 0.030 0.000 0.658 605 V HN 0.635 nan 8.190 nan 0.000 0.452 606 G N -0.504 108.308 108.800 0.020 0.000 2.421 606 G HA2 -0.215 3.793 3.960 0.081 0.000 0.216 606 G HA3 -0.215 3.793 3.960 0.081 0.000 0.216 606 G C 1.778 176.694 174.900 0.027 0.000 1.171 606 G CA 1.045 46.162 45.100 0.029 0.000 0.775 606 G HN 0.597 nan 8.290 nan 0.000 0.543 607 A N 0.078 122.915 122.820 0.029 0.000 1.902 607 A HA 0.076 4.445 4.320 0.081 0.000 0.217 607 A C 2.599 180.184 177.584 0.001 0.000 1.181 607 A CA 1.860 53.918 52.037 0.034 0.000 0.623 607 A CB -0.656 18.391 19.000 0.078 0.000 0.818 607 A HN 0.264 nan 8.150 nan 0.000 0.443 608 V N -0.207 119.686 119.914 -0.036 0.000 2.427 608 V HA -0.213 3.955 4.120 0.081 0.000 0.248 608 V C 3.016 179.102 176.094 -0.013 0.000 1.051 608 V CA 1.824 64.092 62.300 -0.053 0.000 1.048 608 V CB -1.151 30.587 31.823 -0.142 0.000 0.666 608 V HN 0.620 nan 8.190 nan 0.000 0.456 609 A N 0.346 123.172 122.820 0.009 0.000 1.873 609 A HA -0.234 4.134 4.320 0.081 0.000 0.215 609 A C 2.152 179.747 177.584 0.018 0.000 1.186 609 A CA 2.272 54.324 52.037 0.024 0.000 0.616 609 A CB -1.298 17.717 19.000 0.024 0.000 0.823 609 A HN 0.578 nan 8.150 nan 0.000 0.442 610 D N -0.213 120.198 120.400 0.018 0.000 2.133 610 D HA -0.019 4.669 4.640 0.081 0.000 0.195 610 D C 2.227 178.536 176.300 0.016 0.000 0.997 610 D CA 2.819 56.830 54.000 0.019 0.000 0.840 610 D CB -0.838 39.977 40.800 0.024 0.000 0.947 610 D HN 0.773 nan 8.370 nan 0.000 0.452 611 A N -0.080 122.749 122.820 0.015 0.000 1.883 611 A HA -0.207 4.162 4.320 0.081 0.000 0.217 611 A C 2.271 179.863 177.584 0.013 0.000 1.186 611 A CA 2.157 54.202 52.037 0.013 0.000 0.624 611 A CB -0.629 18.375 19.000 0.007 0.000 0.822 611 A HN 0.583 nan 8.150 nan 0.000 0.444 612 Q N -1.461 118.350 119.800 0.017 0.000 2.124 612 Q HA -0.248 4.140 4.340 0.081 0.000 0.202 612 Q C 2.288 178.295 176.000 0.012 0.000 0.977 612 Q CA 1.546 57.362 55.803 0.021 0.000 0.850 612 Q CB -0.170 28.591 28.738 0.039 0.000 0.901 612 Q HN 0.715 nan 8.270 nan 0.000 0.429 613 Q N 0.512 120.319 119.800 0.012 0.000 2.133 613 Q HA -0.145 4.244 4.340 0.081 0.000 0.208 613 Q C 0.308 176.312 176.000 0.006 0.000 0.991 613 Q CA 1.579 57.386 55.803 0.008 0.000 0.867 613 Q CB -0.232 28.512 28.738 0.010 0.000 0.911 613 Q HN 0.408 nan 8.270 nan 0.000 0.417 614 A N 0.000 122.825 122.820 0.008 0.000 2.254 614 A HA 0.000 4.369 4.320 0.081 0.000 0.244 614 A CA 0.000 52.041 52.037 0.007 0.000 0.836 614 A CB 0.000 19.005 19.000 0.009 0.000 0.831 614 A HN 0.000 nan 8.150 nan 0.000 0.486