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 2wlb_1_B DATA FIRST_RESID 518 DATA SEQUENCE GIKVFFVTPE GREIMIEGNE GDSILDLAHA NNIDLEGACE GSVACSTCHV DATA SEQUENCE IVDPEHYELL DPPEEDEEDM LDLAFGLEET SRLGCQVLLR KDLDGIRVRI DATA SEQUENCE P 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 518 G HA2 0.000 nan 3.960 nan 0.000 0.244 518 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 518 G C 0.000 174.896 174.900 -0.007 0.000 0.946 518 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 519 I N 1.460 122.022 120.570 -0.013 0.000 2.331 519 I HA 0.343 4.513 4.170 0.001 0.000 0.292 519 I C 0.364 176.456 176.117 -0.042 0.000 0.998 519 I CA -0.637 60.656 61.300 -0.011 0.000 1.267 519 I CB 1.744 39.740 38.000 -0.006 0.000 1.386 519 I HN 0.101 nan 8.210 nan 0.000 0.476 520 K N 5.475 125.852 120.400 -0.039 0.000 2.276 520 K HA 0.499 4.820 4.320 0.001 0.000 0.285 520 K C -0.877 175.621 176.600 -0.169 0.000 1.062 520 K CA -0.446 55.761 56.287 -0.135 0.000 0.918 520 K CB 1.659 34.119 32.500 -0.068 0.000 1.055 520 K HN 0.356 nan 8.250 nan 0.000 0.477 521 V N 4.544 124.280 119.914 -0.297 0.000 2.513 521 V HA 0.405 4.526 4.120 0.001 0.000 0.299 521 V C -0.772 175.044 176.094 -0.464 0.000 1.035 521 V CA -0.811 61.312 62.300 -0.295 0.000 0.889 521 V CB 1.011 32.668 31.823 -0.276 0.000 0.988 521 V HN 0.533 nan 8.190 nan 0.000 0.440 522 F N 4.036 123.846 119.950 -0.233 0.000 2.382 522 F HA 0.565 5.093 4.527 0.002 0.000 0.361 522 F C -0.240 175.442 175.800 -0.197 0.000 1.109 522 F CA -0.439 57.483 58.000 -0.131 0.000 1.031 522 F CB 1.109 40.050 39.000 -0.099 0.000 1.234 522 F HN 0.297 nan 8.300 nan 0.000 0.445 523 F N 3.281 123.274 119.950 0.072 0.000 2.420 523 F HA 0.460 4.987 4.527 0.000 0.000 0.352 523 F C 0.220 176.057 175.800 0.062 0.000 1.108 523 F CA -0.783 57.243 58.000 0.043 0.000 1.162 523 F CB 1.253 40.255 39.000 0.003 0.000 1.118 523 F HN 0.179 nan 8.300 nan 0.000 0.510 524 V N 3.954 123.992 119.914 0.207 0.000 2.435 524 V HA 0.595 4.716 4.120 0.001 0.000 0.290 524 V C 0.035 176.192 176.094 0.104 0.000 1.030 524 V CA -0.415 61.963 62.300 0.130 0.000 0.881 524 V CB 1.379 33.244 31.823 0.070 0.000 0.983 524 V HN 0.851 nan 8.190 nan 0.000 0.445 525 T N 4.039 118.641 114.554 0.079 0.000 2.868 525 T HA 0.419 4.770 4.350 0.001 0.000 0.292 525 T C -1.625 173.096 174.700 0.036 0.000 1.028 525 T CA -0.997 61.134 62.100 0.052 0.000 1.059 525 T CB 0.871 69.763 68.868 0.040 0.000 0.991 525 T HN 0.597 nan 8.240 nan 0.000 0.531 526 P HA -0.053 nan 4.420 nan 0.000 0.217 526 P C 0.978 178.287 177.300 0.014 0.000 1.148 526 P CA 0.971 64.081 63.100 0.017 0.000 0.828 526 P CB 0.107 31.814 31.700 0.011 0.000 0.783 527 E N -1.752 118.457 120.200 0.016 0.000 2.444 527 E HA 0.184 4.535 4.350 0.001 0.000 0.191 527 E C 0.923 177.532 176.600 0.014 0.000 1.041 527 E CA 0.324 56.731 56.400 0.013 0.000 0.883 527 E CB -0.415 29.291 29.700 0.011 0.000 1.024 527 E HN 0.141 nan 8.360 nan 0.000 0.470 528 G N 1.390 110.201 108.800 0.018 0.000 2.213 528 G HA2 -0.287 3.674 3.960 0.001 0.000 0.236 528 G HA3 -0.287 3.674 3.960 0.001 0.000 0.236 528 G C 0.378 175.294 174.900 0.025 0.000 0.991 528 G CA 0.037 45.147 45.100 0.017 0.000 0.629 528 G HN 0.223 nan 8.290 nan 0.000 0.517 529 R N 1.175 121.695 120.500 0.033 0.000 2.726 529 R HA 0.549 4.889 4.340 0.001 0.000 0.272 529 R C 0.488 176.831 176.300 0.073 0.000 1.097 529 R CA 0.653 56.780 56.100 0.045 0.000 1.198 529 R CB 0.280 30.604 30.300 0.041 0.000 1.114 529 R HN 0.684 nan 8.270 nan 0.000 0.550 530 E N 0.416 120.676 120.200 0.100 0.000 2.343 530 E HA 0.314 4.665 4.350 0.001 0.000 0.278 530 E C -1.118 175.587 176.600 0.175 0.000 0.910 530 E CA -0.694 55.803 56.400 0.162 0.000 0.757 530 E CB 1.397 31.226 29.700 0.215 0.000 1.218 530 E HN 0.357 nan 8.360 nan 0.000 0.435 531 I N 3.363 124.044 120.570 0.185 0.000 2.306 531 I HA 0.193 4.364 4.170 0.001 0.000 0.288 531 I C 0.127 176.306 176.117 0.102 0.000 1.036 531 I CA -0.706 60.672 61.300 0.131 0.000 1.221 531 I CB 1.124 39.190 38.000 0.109 0.000 1.385 531 I HN 0.516 nan 8.210 nan 0.000 0.472 532 M N 8.792 128.380 119.600 -0.021 0.000 2.211 532 M HA 0.516 4.997 4.480 0.001 0.000 0.356 532 M C -0.712 175.456 176.300 -0.219 0.000 1.216 532 M CA -0.133 54.936 55.300 -0.386 0.000 1.134 532 M CB 1.116 33.427 32.600 -0.483 0.000 1.564 532 M HN 0.643 nan 8.290 nan 0.000 0.463 533 I N 1.349 121.769 120.570 -0.250 0.000 2.894 533 I HA 0.545 4.716 4.170 0.001 0.000 0.302 533 I C -1.338 174.685 176.117 -0.158 0.000 1.188 533 I CA -0.757 60.472 61.300 -0.119 0.000 1.014 533 I CB 2.590 40.598 38.000 0.014 0.000 1.242 533 I HN 0.610 nan 8.210 nan 0.000 0.430 534 E N 2.810 122.952 120.200 -0.097 0.000 2.166 534 E HA 0.591 4.941 4.350 0.001 0.000 0.275 534 E C -0.412 176.163 176.600 -0.042 0.000 0.941 534 E CA -0.713 55.638 56.400 -0.083 0.000 0.784 534 E CB 2.294 31.957 29.700 -0.062 0.000 1.115 534 E HN 0.899 nan 8.360 nan 0.000 0.399 535 G N 2.505 111.282 108.800 -0.037 0.000 2.735 535 G HA2 0.429 4.390 3.960 0.001 0.000 0.301 535 G HA3 0.429 4.390 3.960 0.001 0.000 0.301 535 G C -0.607 174.286 174.900 -0.013 0.000 1.279 535 G CA -0.603 44.488 45.100 -0.016 0.000 1.019 535 G HN 0.493 nan 8.290 nan 0.000 0.497 536 N N -0.576 118.121 118.700 -0.005 0.000 2.471 536 N HA 0.306 5.047 4.740 0.001 0.000 0.288 536 N C -0.677 174.832 175.510 -0.001 0.000 1.220 536 N CA -0.791 52.258 53.050 -0.002 0.000 0.893 536 N CB 1.706 40.193 38.487 0.001 0.000 1.256 536 N HN 0.438 nan 8.380 nan 0.000 0.534 537 E N 0.139 120.340 120.200 0.001 0.000 2.529 537 E HA 0.031 4.382 4.350 0.001 0.000 0.259 537 E C 0.695 177.297 176.600 0.003 0.000 0.966 537 E CA 0.921 57.322 56.400 0.002 0.000 0.937 537 E CB 0.363 30.064 29.700 0.003 0.000 0.923 537 E HN 0.891 nan 8.360 nan 0.000 0.468 538 G N 3.858 112.660 108.800 0.002 0.000 2.317 538 G HA2 -0.231 3.730 3.960 0.001 0.000 0.227 538 G HA3 -0.231 3.730 3.960 0.001 0.000 0.227 538 G C -0.042 174.860 174.900 0.005 0.000 1.042 538 G CA -0.068 45.034 45.100 0.004 0.000 0.623 538 G HN 0.589 nan 8.290 nan 0.000 0.509 539 D N 2.097 122.500 120.400 0.005 0.000 2.533 539 D HA 0.432 5.072 4.640 0.001 0.000 0.236 539 D C 1.152 177.455 176.300 0.005 0.000 1.137 539 D CA 1.069 55.073 54.000 0.007 0.000 0.867 539 D CB 1.209 42.014 40.800 0.008 0.000 1.170 539 D HN 0.727 nan 8.370 nan 0.000 0.474 540 S N 2.024 117.728 115.700 0.006 0.000 2.632 540 S HA 0.199 4.670 4.470 0.001 0.000 0.271 540 S C 1.596 176.202 174.600 0.010 0.000 1.260 540 S CA -0.916 57.287 58.200 0.004 0.000 1.010 540 S CB 1.093 64.294 63.200 0.002 0.000 0.965 540 S HN 0.283 nan 8.310 nan 0.000 0.534 541 I N 0.991 121.570 120.570 0.014 0.000 2.264 541 I HA -0.130 4.041 4.170 0.001 0.000 0.248 541 I C 2.235 178.402 176.117 0.083 0.000 1.111 541 I CA 1.124 62.456 61.300 0.053 0.000 1.382 541 I CB -1.501 36.514 38.000 0.024 0.000 1.060 541 I HN 0.714 nan 8.210 nan 0.000 0.418 542 L N 1.159 122.374 121.223 -0.014 0.000 2.046 542 L HA -0.210 4.131 4.340 0.001 0.000 0.208 542 L C 2.124 178.835 176.870 -0.264 0.000 1.077 542 L CA 1.952 56.691 54.840 -0.167 0.000 0.747 542 L CB -0.773 41.187 42.059 -0.166 0.000 0.896 542 L HN 0.183 nan 8.230 nan 0.000 0.432 543 D N -0.486 119.853 120.400 -0.102 0.000 2.092 543 D HA -0.191 4.449 4.640 0.001 0.000 0.193 543 D C 2.253 178.551 176.300 -0.004 0.000 0.994 543 D CA 1.381 55.360 54.000 -0.036 0.000 0.828 543 D CB -0.221 40.585 40.800 0.010 0.000 0.963 543 D HN 0.222 nan 8.370 nan 0.000 0.450 544 L N 1.304 122.547 121.223 0.034 0.000 2.012 544 L HA -0.152 4.189 4.340 0.001 0.000 0.210 544 L C 2.550 179.439 176.870 0.032 0.000 1.073 544 L CA 1.380 56.270 54.840 0.083 0.000 0.748 544 L CB -1.374 40.795 42.059 0.183 0.000 0.891 544 L HN -0.042 nan 8.230 nan 0.000 0.431 545 A N -1.258 121.555 122.820 -0.011 0.000 1.873 545 A HA -0.277 4.044 4.320 0.001 0.000 0.218 545 A C 2.225 179.758 177.584 -0.085 0.000 1.193 545 A CA 2.093 54.003 52.037 -0.212 0.000 0.629 545 A CB -1.006 17.872 19.000 -0.204 0.000 0.826 545 A HN 0.612 nan 8.150 nan 0.000 0.447 546 H N -1.040 118.001 119.070 -0.049 0.000 2.357 546 H HA 0.053 4.609 4.556 0.001 0.000 0.301 546 H C 2.491 177.793 175.328 -0.043 0.000 1.082 546 H CA 0.609 56.632 56.048 -0.042 0.000 1.342 546 H CB -0.035 29.717 29.762 -0.017 0.000 1.389 546 H HN 0.563 nan 8.280 nan 0.000 0.511 547 A N 0.920 123.798 122.820 0.096 0.000 2.032 547 A HA -0.171 4.149 4.320 0.001 0.000 0.221 547 A C 1.565 179.151 177.584 0.004 0.000 1.165 547 A CA 1.578 53.639 52.037 0.041 0.000 0.645 547 A CB -0.085 18.933 19.000 0.031 0.000 0.807 547 A HN 0.480 nan 8.150 nan 0.000 0.453 548 N N -0.211 118.473 118.700 -0.027 0.000 2.291 548 N HA 0.038 4.778 4.740 0.001 0.000 0.244 548 N C -0.716 174.743 175.510 -0.084 0.000 1.216 548 N CA -0.027 52.986 53.050 -0.062 0.000 0.879 548 N CB 0.354 38.789 38.487 -0.086 0.000 1.167 548 N HN 0.365 nan 8.380 nan 0.000 0.515 549 N N 0.918 119.585 118.700 -0.055 0.000 2.725 549 N HA -0.160 4.581 4.740 0.001 0.000 0.249 549 N C -0.389 175.065 175.510 -0.094 0.000 1.103 549 N CA 0.738 53.756 53.050 -0.055 0.000 0.707 549 N CB -1.177 37.281 38.487 -0.048 0.000 1.043 549 N HN 0.360 nan 8.380 nan 0.000 0.553 550 I N 0.872 121.346 120.570 -0.159 0.000 2.519 550 I HA 0.042 4.213 4.170 0.001 0.000 0.287 550 I C 1.204 177.246 176.117 -0.125 0.000 1.047 550 I CA -0.246 60.904 61.300 -0.248 0.000 1.381 550 I CB 0.842 38.488 38.000 -0.590 0.000 1.417 550 I HN -0.042 nan 8.210 nan 0.000 0.540 551 D N 5.995 126.335 120.400 -0.099 0.000 2.600 551 D HA 0.222 4.863 4.640 0.001 0.000 0.226 551 D C -0.779 175.514 176.300 -0.012 0.000 1.119 551 D CA 0.133 54.113 54.000 -0.034 0.000 1.051 551 D CB -0.414 40.370 40.800 -0.028 0.000 1.106 551 D HN 0.239 nan 8.370 nan 0.000 0.491 552 L N 2.508 123.741 121.223 0.017 0.000 2.492 552 L HA 0.272 4.613 4.340 0.001 0.000 0.258 552 L C -0.533 176.417 176.870 0.134 0.000 1.028 552 L CA -0.506 54.357 54.840 0.039 0.000 0.900 552 L CB 1.401 43.455 42.059 -0.009 0.000 1.191 552 L HN 0.135 nan 8.230 nan 0.000 0.459 553 E N 2.250 122.540 120.200 0.149 0.000 2.344 553 E HA 0.358 4.709 4.350 0.001 0.000 0.270 553 E C 0.248 176.978 176.600 0.216 0.000 1.021 553 E CA -0.107 56.425 56.400 0.220 0.000 0.887 553 E CB 0.972 30.733 29.700 0.103 0.000 0.997 553 E HN 0.755 nan 8.360 nan 0.000 0.429 554 G N 3.651 112.650 108.800 0.333 0.000 3.727 554 G HA2 0.321 4.282 3.960 0.001 0.000 0.301 554 G HA3 0.321 4.282 3.960 0.001 0.000 0.301 554 G C 0.829 175.819 174.900 0.150 0.000 1.128 554 G CA 0.269 45.486 45.100 0.196 0.000 1.545 554 G HN 0.633 nan 8.290 nan 0.000 0.555 555 A N 0.964 123.847 122.820 0.104 0.000 1.903 555 A HA -0.249 4.072 4.320 0.001 0.000 0.219 555 A C 2.411 180.030 177.584 0.059 0.000 1.191 555 A CA 2.037 54.116 52.037 0.069 0.000 0.638 555 A CB -0.727 18.307 19.000 0.058 0.000 0.823 555 A HN 1.284 nan 8.150 nan 0.000 0.451 556 C N 0.333 119.669 119.300 0.060 0.000 2.693 556 C HA 0.421 4.882 4.460 0.001 0.000 0.286 556 C C 0.742 175.761 174.990 0.049 0.000 1.277 556 C CA 0.302 59.348 59.018 0.047 0.000 1.705 556 C CB -1.763 26.002 27.740 0.041 0.000 1.879 556 C HN 0.769 nan 8.230 nan 0.000 0.607 557 E N 0.527 120.767 120.200 0.066 0.000 2.202 557 E HA -0.207 4.144 4.350 0.001 0.000 0.169 557 E C 1.000 177.631 176.600 0.052 0.000 1.536 557 E CA 0.729 57.172 56.400 0.071 0.000 0.664 557 E CB -2.066 27.672 29.700 0.063 0.000 1.064 557 E HN 1.744 nan 8.360 nan 0.000 0.327 558 G N 0.993 109.822 108.800 0.049 0.000 2.168 558 G HA2 -0.410 3.550 3.960 0.001 0.000 0.263 558 G HA3 -0.410 3.550 3.960 0.001 0.000 0.263 558 G C 0.729 175.647 174.900 0.030 0.000 0.977 558 G CA 0.446 45.567 45.100 0.036 0.000 0.659 558 G HN 0.659 nan 8.290 nan 0.000 0.533 559 S N -0.131 115.587 115.700 0.030 0.000 2.720 559 S HA 0.240 4.711 4.470 0.001 0.000 0.222 559 S C 1.674 176.287 174.600 0.022 0.000 0.958 559 S CA 0.482 58.697 58.200 0.024 0.000 0.943 559 S CB 0.121 63.335 63.200 0.023 0.000 0.779 559 S HN 1.377 nan 8.310 nan 0.000 0.526 560 V N -0.188 119.741 119.914 0.025 0.000 4.614 560 V HA -0.348 3.773 4.120 0.001 0.000 0.246 560 V C 1.109 177.215 176.094 0.020 0.000 0.564 560 V CA 1.016 63.330 62.300 0.022 0.000 0.790 560 V CB -2.732 29.101 31.823 0.017 0.000 0.747 560 V HN 0.655 nan 8.190 nan 0.000 1.119 561 A N -1.626 121.209 122.820 0.024 0.000 2.571 561 A HA 0.630 4.951 4.320 0.001 0.000 0.274 561 A C 0.576 178.176 177.584 0.026 0.000 1.196 561 A CA 0.685 52.734 52.037 0.021 0.000 0.957 561 A CB 0.466 19.478 19.000 0.021 0.000 1.150 561 A HN 1.821 nan 8.150 nan 0.000 0.539 562 C N -2.710 116.609 119.300 0.032 0.000 3.258 562 C HA 0.836 5.296 4.460 0.001 0.000 0.376 562 C C 0.691 175.708 174.990 0.045 0.000 1.869 562 C CA 0.357 59.400 59.018 0.041 0.000 1.189 562 C CB 1.126 28.896 27.740 0.050 0.000 2.230 562 C HN 0.684 nan 8.230 nan 0.000 0.432 563 S N -1.532 114.206 115.700 0.063 0.000 3.009 563 S HA 0.132 4.602 4.470 0.001 0.000 0.254 563 S C 0.780 175.457 174.600 0.129 0.000 1.004 563 S CA 0.784 59.029 58.200 0.075 0.000 1.119 563 S CB -0.616 62.608 63.200 0.040 0.000 1.075 563 S HN 1.563 nan 8.310 nan 0.000 0.618 564 T N -0.753 113.868 114.554 0.111 0.000 3.055 564 T HA -0.055 4.296 4.350 0.001 0.000 0.265 564 T C 1.763 176.533 174.700 0.118 0.000 1.111 564 T CA 0.903 63.072 62.100 0.114 0.000 1.118 564 T CB -1.081 67.842 68.868 0.091 0.000 0.909 564 T HN 0.804 nan 8.240 nan 0.000 0.501 565 C N 0.786 120.155 119.300 0.116 0.000 2.673 565 C HA 0.354 4.814 4.460 0.001 0.000 0.274 565 C C 1.184 176.260 174.990 0.144 0.000 1.276 565 C CA -1.465 57.612 59.018 0.099 0.000 1.701 565 C CB -2.557 25.223 27.740 0.067 0.000 1.836 565 C HN 0.670 nan 8.230 nan 0.000 0.596 566 H N 1.670 120.776 119.070 0.060 0.000 3.157 566 H HA 0.340 4.897 4.556 0.001 0.000 0.299 566 H C -0.185 175.184 175.328 0.068 0.000 0.961 566 H CA 1.149 57.234 56.048 0.062 0.000 1.428 566 H CB 0.747 30.549 29.762 0.067 0.000 1.459 566 H HN 0.554 nan 8.280 nan 0.000 0.566 567 V N 3.620 123.527 119.914 -0.013 0.000 3.040 567 V HA 0.504 4.625 4.120 0.001 0.000 0.312 567 V C -0.413 175.626 176.094 -0.092 0.000 1.115 567 V CA -1.152 61.085 62.300 -0.105 0.000 0.998 567 V CB 2.193 34.028 31.823 0.020 0.000 1.042 567 V HN 0.645 nan 8.190 nan 0.000 0.433 568 I N 3.536 124.042 120.570 -0.106 0.000 2.354 568 I HA 0.522 4.693 4.170 0.001 0.000 0.286 568 I C 0.014 176.118 176.117 -0.022 0.000 1.007 568 I CA -0.830 60.440 61.300 -0.050 0.000 1.167 568 I CB 1.678 39.635 38.000 -0.071 0.000 1.320 568 I HN 0.721 nan 8.210 nan 0.000 0.458 569 V N 6.610 126.536 119.914 0.020 0.000 2.785 569 V HA 0.291 4.411 4.120 0.001 0.000 0.300 569 V C 0.105 176.223 176.094 0.040 0.000 1.062 569 V CA -0.479 61.846 62.300 0.041 0.000 1.029 569 V CB 1.508 33.405 31.823 0.124 0.000 1.024 569 V HN 0.848 nan 8.190 nan 0.000 0.477 570 D N 5.256 125.684 120.400 0.046 0.000 2.472 570 D HA 0.064 4.705 4.640 0.001 0.000 0.237 570 D C -2.041 174.333 176.300 0.124 0.000 1.141 570 D CA -0.971 53.070 54.000 0.068 0.000 0.875 570 D CB 1.160 42.015 40.800 0.091 0.000 1.192 570 D HN 0.390 nan 8.370 nan 0.000 0.450 571 P HA -0.160 nan 4.420 nan 0.000 0.216 571 P C 0.979 178.361 177.300 0.137 0.000 1.150 571 P CA 1.336 64.487 63.100 0.084 0.000 0.837 571 P CB 0.226 31.943 31.700 0.029 0.000 0.786 572 E N -1.270 118.993 120.200 0.105 0.000 2.031 572 E HA -0.192 4.159 4.350 0.001 0.000 0.193 572 E C 1.914 178.503 176.600 -0.018 0.000 0.994 572 E CA 1.405 57.815 56.400 0.017 0.000 0.800 572 E CB -1.121 28.549 29.700 -0.050 0.000 0.752 572 E HN 0.469 nan 8.360 nan 0.000 0.447 573 H N -1.643 117.462 119.070 0.058 0.000 2.529 573 H HA 0.011 4.567 4.556 0.001 0.000 0.277 573 H C 1.349 176.717 175.328 0.068 0.000 0.999 573 H CA 0.824 56.899 56.048 0.046 0.000 1.256 573 H CB -0.127 29.655 29.762 0.033 0.000 1.402 573 H HN 0.186 nan 8.280 nan 0.000 0.566 574 Y N 2.388 122.748 120.300 0.100 0.000 2.128 574 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 574 Y C 2.446 178.366 175.900 0.032 0.000 1.154 574 Y CA 2.017 60.150 58.100 0.055 0.000 1.149 574 Y CB -0.082 38.402 38.460 0.041 0.000 0.976 574 Y HN 0.427 nan 8.280 nan 0.000 0.505 575 E N -0.525 119.697 120.200 0.037 0.000 2.204 575 E HA -0.182 4.169 4.350 0.001 0.000 0.194 575 E C 1.707 178.250 176.600 -0.094 0.000 0.989 575 E CA 1.251 57.614 56.400 -0.062 0.000 0.824 575 E CB -0.496 29.218 29.700 0.022 0.000 0.756 575 E HN 0.430 nan 8.360 nan 0.000 0.477 576 L N 1.157 122.344 121.223 -0.061 0.000 2.353 576 L HA 0.031 4.372 4.340 0.001 0.000 0.220 576 L C 1.088 177.918 176.870 -0.067 0.000 1.133 576 L CA 1.008 55.816 54.840 -0.053 0.000 0.798 576 L CB -0.654 41.390 42.059 -0.025 0.000 0.922 576 L HN 0.183 nan 8.230 nan 0.000 0.445 577 L N -0.310 120.841 121.223 -0.119 0.000 2.395 577 L HA 0.154 4.494 4.340 0.001 0.000 0.269 577 L C 0.148 176.937 176.870 -0.135 0.000 1.133 577 L CA -0.754 54.013 54.840 -0.122 0.000 0.812 577 L CB 0.329 42.290 42.059 -0.163 0.000 1.125 577 L HN 0.003 nan 8.230 nan 0.000 0.452 578 D N 3.076 123.424 120.400 -0.087 0.000 2.533 578 D HA 0.067 4.708 4.640 0.001 0.000 0.236 578 D C -2.037 174.202 176.300 -0.101 0.000 1.137 578 D CA -0.450 53.505 54.000 -0.075 0.000 0.867 578 D CB 0.289 41.062 40.800 -0.045 0.000 1.170 578 D HN 0.240 nan 8.370 nan 0.000 0.474 579 P HA 0.198 nan 4.420 nan 0.000 0.274 579 P C -2.467 174.799 177.300 -0.057 0.000 1.246 579 P CA -1.197 61.836 63.100 -0.111 0.000 0.795 579 P CB -0.386 31.265 31.700 -0.081 0.000 1.006 580 P HA 0.145 nan 4.420 nan 0.000 0.271 580 P C -0.190 177.109 177.300 -0.000 0.000 1.216 580 P CA 0.154 63.254 63.100 -0.000 0.000 0.771 580 P CB 0.702 32.421 31.700 0.032 0.000 0.864 581 E N 1.321 121.521 120.200 -0.000 0.000 2.397 581 E HA -0.007 4.344 4.350 0.001 0.000 0.254 581 E C 1.335 177.936 176.600 0.003 0.000 1.231 581 E CA -0.316 56.084 56.400 0.000 0.000 0.954 581 E CB 0.493 30.193 29.700 -0.000 0.000 1.024 581 E HN 0.451 nan 8.360 nan 0.000 0.481 582 E N 0.964 121.164 120.200 0.001 0.000 2.077 582 E HA -0.224 4.127 4.350 0.001 0.000 0.193 582 E C 1.428 178.028 176.600 0.000 0.000 0.989 582 E CA 1.419 57.820 56.400 0.001 0.000 0.800 582 E CB -0.049 29.651 29.700 -0.001 0.000 0.746 582 E HN 0.506 nan 8.360 nan 0.000 0.452 583 D N 0.877 121.278 120.400 0.001 0.000 2.178 583 D HA -0.222 4.419 4.640 0.001 0.000 0.202 583 D C 1.804 178.105 176.300 0.002 0.000 0.974 583 D CA 1.110 55.111 54.000 0.002 0.000 0.841 583 D CB -0.473 40.329 40.800 0.004 0.000 0.953 583 D HN 0.314 nan 8.370 nan 0.000 0.478 584 E N 0.961 121.165 120.200 0.006 0.000 2.046 584 E HA -0.194 4.156 4.350 0.001 0.000 0.190 584 E C 1.888 178.490 176.600 0.003 0.000 0.982 584 E CA 0.789 57.195 56.400 0.010 0.000 0.800 584 E CB -0.027 29.685 29.700 0.019 0.000 0.756 584 E HN 0.286 nan 8.360 nan 0.000 0.449 585 E N 0.407 120.610 120.200 0.005 0.000 2.160 585 E HA -0.213 4.138 4.350 0.001 0.000 0.195 585 E C 1.761 178.352 176.600 -0.016 0.000 0.991 585 E CA 1.242 57.642 56.400 0.001 0.000 0.810 585 E CB 0.007 29.710 29.700 0.006 0.000 0.742 585 E HN 0.322 nan 8.360 nan 0.000 0.466 586 D N 0.010 120.401 120.400 -0.015 0.000 2.092 586 D HA -0.156 4.485 4.640 0.001 0.000 0.193 586 D C 1.893 178.173 176.300 -0.033 0.000 0.994 586 D CA 1.056 55.043 54.000 -0.021 0.000 0.828 586 D CB -0.037 40.755 40.800 -0.013 0.000 0.963 586 D HN 0.096 nan 8.370 nan 0.000 0.450 587 M N 0.068 119.652 119.600 -0.027 0.000 2.086 587 M HA -0.117 4.364 4.480 0.001 0.000 0.261 587 M C 2.183 178.438 176.300 -0.074 0.000 1.067 587 M CA 0.725 56.004 55.300 -0.036 0.000 1.116 587 M CB -1.015 31.576 32.600 -0.015 0.000 1.348 587 M HN 0.051 nan 8.290 nan 0.000 0.407 588 L N 0.452 121.627 121.223 -0.080 0.000 2.079 588 L HA -0.215 4.126 4.340 0.001 0.000 0.210 588 L C 1.918 178.704 176.870 -0.140 0.000 1.081 588 L CA 1.822 56.580 54.840 -0.137 0.000 0.752 588 L CB -1.451 40.561 42.059 -0.079 0.000 0.896 588 L HN 0.282 nan 8.230 nan 0.000 0.433 589 D N -1.132 119.210 120.400 -0.096 0.000 2.219 589 D HA -0.116 4.525 4.640 0.001 0.000 0.205 589 D C 1.868 178.090 176.300 -0.130 0.000 0.970 589 D CA 0.787 54.730 54.000 -0.095 0.000 0.851 589 D CB 0.087 40.848 40.800 -0.065 0.000 0.943 589 D HN 0.271 nan 8.370 nan 0.000 0.488 590 L N -0.298 120.845 121.223 -0.134 0.000 2.700 590 L HA 0.372 4.713 4.340 0.001 0.000 0.234 590 L C 0.440 177.173 176.870 -0.229 0.000 1.156 590 L CA -0.509 54.226 54.840 -0.174 0.000 0.946 590 L CB 0.239 42.233 42.059 -0.108 0.000 1.216 590 L HN -0.069 nan 8.230 nan 0.000 0.493 591 A N 0.028 122.715 122.820 -0.221 0.000 2.328 591 A HA 0.507 4.828 4.320 0.001 0.000 0.284 591 A C -0.421 177.050 177.584 -0.188 0.000 1.160 591 A CA -0.361 51.558 52.037 -0.197 0.000 0.818 591 A CB -0.005 18.755 19.000 -0.399 0.000 1.087 591 A HN 0.101 nan 8.150 nan 0.000 0.504 592 F N 1.272 121.217 119.950 -0.007 0.000 2.506 592 F HA 0.405 4.932 4.527 0.001 0.000 0.351 592 F C 1.689 177.555 175.800 0.109 0.000 1.136 592 F CA 1.491 59.514 58.000 0.038 0.000 1.298 592 F CB 0.664 39.693 39.000 0.048 0.000 1.145 592 F HN 0.955 nan 8.300 nan 0.000 0.593 593 G N 2.212 111.178 108.800 0.276 0.000 2.179 593 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 593 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 593 G C -0.197 174.872 174.900 0.281 0.000 1.010 593 G CA -0.209 45.038 45.100 0.245 0.000 0.736 593 G HN 0.617 nan 8.290 nan 0.000 0.513 594 L N 0.383 121.696 121.223 0.150 0.000 2.485 594 L HA 0.586 4.926 4.340 0.001 0.000 0.275 594 L C 0.532 177.449 176.870 0.078 0.000 1.207 594 L CA 0.533 55.420 54.840 0.079 0.000 0.855 594 L CB 0.459 42.484 42.059 -0.057 0.000 1.114 594 L HN 0.399 nan 8.230 nan 0.000 0.485 595 E N 2.462 122.709 120.200 0.078 0.000 2.450 595 E HA 0.230 4.581 4.350 0.001 0.000 0.272 595 E C 0.192 176.762 176.600 -0.050 0.000 0.967 595 E CA -0.724 55.681 56.400 0.009 0.000 0.818 595 E CB 1.143 30.843 29.700 0.001 0.000 1.401 595 E HN 0.602 nan 8.360 nan 0.000 0.450 596 E N 0.077 120.217 120.200 -0.101 0.000 2.160 596 E HA -0.145 4.206 4.350 0.001 0.000 0.195 596 E C 1.143 177.495 176.600 -0.413 0.000 0.991 596 E CA 1.748 58.044 56.400 -0.173 0.000 0.810 596 E CB -0.086 29.520 29.700 -0.156 0.000 0.742 596 E HN 0.486 nan 8.360 nan 0.000 0.466 597 T N -1.608 112.665 114.554 -0.468 0.000 3.215 597 T HA 0.239 4.590 4.350 0.001 0.000 0.271 597 T C 0.376 174.924 174.700 -0.253 0.000 1.012 597 T CA -0.461 61.140 62.100 -0.833 0.000 0.899 597 T CB 0.503 69.024 68.868 -0.579 0.000 1.089 597 T HN -0.210 nan 8.240 nan 0.000 0.552 598 S N 2.563 118.232 115.700 -0.052 0.000 2.572 598 S HA 0.555 5.026 4.470 0.001 0.000 0.279 598 S C 0.137 174.870 174.600 0.222 0.000 1.341 598 S CA -0.539 57.768 58.200 0.178 0.000 1.043 598 S CB 0.439 63.815 63.200 0.294 0.000 0.887 598 S HN 0.384 nan 8.310 nan 0.000 0.516 599 R N 1.029 121.690 120.500 0.268 0.000 2.739 599 R HA 0.376 4.717 4.340 0.001 0.000 0.271 599 R C -1.321 175.104 176.300 0.209 0.000 1.010 599 R CA -0.756 55.474 56.100 0.216 0.000 0.897 599 R CB 0.804 31.220 30.300 0.194 0.000 1.236 599 R HN 0.539 nan 8.270 nan 0.000 0.466 600 L N 1.491 122.795 121.223 0.136 0.000 2.315 600 L HA 0.211 4.552 4.340 0.001 0.000 0.283 600 L C 1.763 178.686 176.870 0.089 0.000 1.089 600 L CA 0.037 54.945 54.840 0.113 0.000 0.833 600 L CB 0.993 43.095 42.059 0.072 0.000 1.170 600 L HN 0.912 nan 8.230 nan 0.000 0.442 601 G N 2.234 111.087 108.800 0.088 0.000 2.450 601 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 601 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 601 G C 1.517 176.437 174.900 0.033 0.000 1.130 601 G CA 1.009 46.145 45.100 0.059 0.000 0.760 601 G HN 0.885 nan 8.290 nan 0.000 0.557 602 C N -1.152 118.166 119.300 0.030 0.000 2.456 602 C HA 0.207 4.668 4.460 0.001 0.000 0.279 602 C C 2.180 177.182 174.990 0.020 0.000 1.427 602 C CA 0.401 59.429 59.018 0.016 0.000 1.778 602 C CB -0.324 27.429 27.740 0.022 0.000 1.842 602 C HN 0.326 nan 8.230 nan 0.000 0.531 603 Q N 0.895 120.711 119.800 0.027 0.000 2.356 603 Q HA 0.247 4.587 4.340 0.001 0.000 0.205 603 Q C 0.856 176.866 176.000 0.016 0.000 0.901 603 Q CA 0.427 56.243 55.803 0.022 0.000 0.938 603 Q CB 0.486 29.240 28.738 0.026 0.000 1.081 603 Q HN 0.659 nan 8.270 nan 0.000 0.517 604 V N 1.142 121.068 119.914 0.019 0.000 2.348 604 V HA 0.391 4.512 4.120 0.001 0.000 0.270 604 V C -0.662 175.433 176.094 0.002 0.000 1.037 604 V CA -0.446 61.860 62.300 0.010 0.000 0.872 604 V CB 0.002 31.836 31.823 0.018 0.000 1.002 604 V HN 0.053 nan 8.190 nan 0.000 0.464 605 L N 6.598 127.821 121.223 -0.001 0.000 2.309 605 L HA 0.527 4.867 4.340 0.001 0.000 0.282 605 L C 0.008 176.876 176.870 -0.004 0.000 1.036 605 L CA -0.739 54.100 54.840 -0.001 0.000 0.806 605 L CB 1.769 43.828 42.059 0.000 0.000 1.220 605 L HN 0.479 nan 8.230 nan 0.000 0.429 606 L N 3.243 124.462 121.223 -0.005 0.000 2.416 606 L HA 0.297 4.638 4.340 0.001 0.000 0.272 606 L C 0.143 177.013 176.870 0.001 0.000 1.161 606 L CA 0.192 55.029 54.840 -0.006 0.000 0.845 606 L CB 0.574 42.626 42.059 -0.011 0.000 1.119 606 L HN 0.631 nan 8.230 nan 0.000 0.464 607 R N 1.403 121.907 120.500 0.006 0.000 2.867 607 R HA 0.294 4.635 4.340 0.001 0.000 0.268 607 R C 0.546 176.857 176.300 0.017 0.000 1.014 607 R CA -0.841 55.265 56.100 0.009 0.000 0.946 607 R CB 1.899 32.205 30.300 0.009 0.000 1.208 607 R HN 0.417 nan 8.270 nan 0.000 0.477 608 K N 0.753 121.162 120.400 0.016 0.000 2.147 608 K HA -0.142 4.179 4.320 0.001 0.000 0.205 608 K C 0.740 177.361 176.600 0.035 0.000 1.049 608 K CA 1.697 57.997 56.287 0.022 0.000 0.936 608 K CB 0.110 32.620 32.500 0.016 0.000 0.722 608 K HN 0.602 nan 8.250 nan 0.000 0.446 609 D N 0.522 120.942 120.400 0.033 0.000 2.363 609 D HA -0.122 4.519 4.640 0.001 0.000 0.226 609 D C 1.388 177.740 176.300 0.086 0.000 1.020 609 D CA 0.553 54.578 54.000 0.041 0.000 0.892 609 D CB -0.048 40.763 40.800 0.018 0.000 0.900 609 D HN 0.223 nan 8.370 nan 0.000 0.531 610 L N 0.120 121.404 121.223 0.102 0.000 2.640 610 L HA 0.084 4.424 4.340 0.001 0.000 0.230 610 L C 0.975 177.930 176.870 0.142 0.000 1.123 610 L CA -0.372 54.574 54.840 0.177 0.000 0.900 610 L CB -0.080 42.032 42.059 0.088 0.000 1.146 610 L HN -0.095 nan 8.230 nan 0.000 0.484 611 D N 1.352 121.817 120.400 0.107 0.000 2.629 611 D HA -0.073 4.568 4.640 0.001 0.000 0.228 611 D C 1.221 177.616 176.300 0.158 0.000 1.127 611 D CA 1.733 55.791 54.000 0.097 0.000 0.855 611 D CB 0.961 41.815 40.800 0.090 0.000 1.180 611 D HN 0.363 nan 8.370 nan 0.000 0.484 612 G N 3.335 112.231 108.800 0.160 0.000 2.159 612 G HA2 -0.304 3.657 3.960 0.001 0.000 0.256 612 G HA3 -0.304 3.657 3.960 0.001 0.000 0.256 612 G C 0.754 175.504 174.900 -0.251 0.000 0.977 612 G CA 0.250 45.451 45.100 0.168 0.000 0.652 612 G HN 0.675 nan 8.290 nan 0.000 0.531 613 I N 0.342 120.633 120.570 -0.465 0.000 2.752 613 I HA 0.439 4.610 4.170 0.001 0.000 0.287 613 I C 0.665 176.608 176.117 -0.289 0.000 1.188 613 I CA -0.115 60.759 61.300 -0.710 0.000 1.427 613 I CB 0.373 38.153 38.000 -0.366 0.000 1.365 613 I HN 0.182 nan 8.210 nan 0.000 0.585 614 R N 6.409 126.751 120.500 -0.263 0.000 2.388 614 R HA 0.507 4.848 4.340 0.001 0.000 0.314 614 R C -1.468 174.754 176.300 -0.130 0.000 0.959 614 R CA -0.603 55.422 56.100 -0.125 0.000 0.851 614 R CB 1.424 31.669 30.300 -0.091 0.000 1.168 614 R HN 0.518 nan 8.270 nan 0.000 0.472 615 V N 1.307 121.102 119.914 -0.198 0.000 2.459 615 V HA 0.648 4.769 4.120 0.001 0.000 0.295 615 V C -0.229 175.835 176.094 -0.051 0.000 1.029 615 V CA -1.023 61.176 62.300 -0.169 0.000 0.874 615 V CB 1.636 33.272 31.823 -0.312 0.000 0.985 615 V HN 0.692 nan 8.190 nan 0.000 0.438 616 R N 3.623 124.116 120.500 -0.012 0.000 2.589 616 R HA 0.735 5.076 4.340 0.001 0.000 0.293 616 R C -1.195 175.109 176.300 0.007 0.000 0.963 616 R CA -0.876 55.238 56.100 0.024 0.000 0.905 616 R CB 1.758 32.057 30.300 -0.001 0.000 1.144 616 R HN 0.864 nan 8.270 nan 0.000 0.459 617 I N 6.390 126.982 120.570 0.036 0.000 2.307 617 I HA 0.309 4.480 4.170 0.001 0.000 0.289 617 I C -1.510 174.582 176.117 -0.041 0.000 1.021 617 I CA -2.058 59.240 61.300 -0.004 0.000 1.224 617 I CB 1.417 39.443 38.000 0.044 0.000 1.376 617 I HN 0.576 nan 8.210 nan 0.000 0.470 618 P HA 0.000 nan 4.420 nan 0.000 0.216 618 P CA 0.000 63.061 63.100 -0.064 0.000 0.800 618 P CB 0.000 31.637 31.700 -0.105 0.000 0.726