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 2vph_1_B DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXDNLVLIR MKPDXNGRFG FNVKGGYDQK MPVIVSRVAP DATA SEQUENCE GTPADLCVPR LNEGDQVVLI NGRDIAEHTH DQVVLFIKAS XXXXXXELML DATA SEQUENCE LVRPNAVEST V 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 514 N N -0.841 117.852 118.700 -0.010 0.000 2.669 514 N HA -0.159 4.583 4.740 0.003 0.000 0.266 514 N C -0.724 174.777 175.510 -0.014 0.000 1.024 514 N CA 0.679 53.722 53.050 -0.012 0.000 0.766 514 N CB -1.121 37.360 38.487 -0.010 0.000 0.898 514 N HN 0.375 nan 8.380 nan 0.000 0.548 515 L N -0.404 120.809 121.223 -0.017 0.000 2.375 515 L HA 0.699 5.040 4.340 0.003 0.000 0.268 515 L C 0.472 177.327 176.870 -0.025 0.000 1.058 515 L CA -1.076 53.751 54.840 -0.021 0.000 0.803 515 L CB 1.250 43.296 42.059 -0.022 0.000 1.212 515 L HN -0.098 nan 8.230 nan 0.000 0.451 516 V N 2.446 122.340 119.914 -0.032 0.000 2.588 516 V HA 0.329 4.450 4.120 0.003 0.000 0.304 516 V C -0.556 175.511 176.094 -0.045 0.000 1.042 516 V CA -0.569 61.709 62.300 -0.036 0.000 0.877 516 V CB 2.139 33.939 31.823 -0.038 0.000 0.996 516 V HN 0.372 nan 8.190 nan 0.000 0.425 517 L N 6.106 127.304 121.223 -0.042 0.000 2.264 517 L HA 0.566 4.908 4.340 0.003 0.000 0.289 517 L C -0.381 176.456 176.870 -0.054 0.000 1.044 517 L CA 0.345 55.155 54.840 -0.049 0.000 0.807 517 L CB 0.708 42.743 42.059 -0.040 0.000 1.192 517 L HN 0.487 nan 8.230 nan 0.000 0.425 518 I N 5.150 125.676 120.570 -0.073 0.000 2.377 518 I HA 0.607 4.778 4.170 0.003 0.000 0.293 518 I C 0.330 176.400 176.117 -0.078 0.000 0.987 518 I CA -0.500 60.750 61.300 -0.083 0.000 1.185 518 I CB 1.339 39.266 38.000 -0.123 0.000 1.341 518 I HN 0.677 nan 8.210 nan 0.000 0.455 519 R N 6.328 126.797 120.500 -0.052 0.000 2.637 519 R HA 0.931 5.272 4.340 0.003 0.000 0.291 519 R C -1.155 175.142 176.300 -0.006 0.000 0.963 519 R CA -0.680 55.401 56.100 -0.032 0.000 0.901 519 R CB 2.234 32.526 30.300 -0.013 0.000 1.160 519 R HN 0.781 nan 8.270 nan 0.000 0.457 520 M N 1.522 121.137 119.600 0.025 0.000 2.294 520 M HA 0.572 5.054 4.480 0.003 0.000 0.280 520 M C -1.003 175.439 176.300 0.237 0.000 1.085 520 M CA -0.576 54.789 55.300 0.108 0.000 0.969 520 M CB 2.200 34.835 32.600 0.059 0.000 1.770 520 M HN 0.916 nan 8.290 nan 0.000 0.485 521 K N 4.241 124.788 120.400 0.245 0.000 2.164 521 K HA 0.887 5.209 4.320 0.003 0.000 0.258 521 K C -3.142 173.584 176.600 0.210 0.000 0.951 521 K CA -1.513 54.915 56.287 0.234 0.000 0.844 521 K CB 0.454 33.020 32.500 0.112 0.000 1.099 521 K HN 0.454 nan 8.250 nan 0.000 0.435 522 P HA 0.145 nan 4.420 nan 0.000 0.274 522 P C -0.712 176.463 177.300 -0.209 0.000 1.237 522 P CA -0.362 62.480 63.100 -0.430 0.000 0.793 522 P CB 0.548 31.872 31.700 -0.626 0.000 0.977 526 G N 1.579 110.263 108.800 -0.192 0.000 2.131 526 G HA2 -0.262 3.700 3.960 0.003 0.000 0.223 526 G HA3 -0.262 3.700 3.960 0.003 0.000 0.223 526 G C -0.199 174.439 174.900 -0.436 0.000 0.990 526 G CA -0.037 44.904 45.100 -0.265 0.000 0.671 526 G HN 0.271 nan 8.290 nan 0.000 0.521 527 R N -1.494 118.740 120.500 -0.444 0.000 2.732 527 R HA 0.746 5.088 4.340 0.003 0.000 0.278 527 R C 0.350 176.345 176.300 -0.507 0.000 0.976 527 R CA -0.898 54.968 56.100 -0.390 0.000 0.963 527 R CB 0.710 30.908 30.300 -0.170 0.000 1.150 527 R HN 0.034 nan 8.270 nan 0.000 0.478 528 F N -0.541 119.418 119.950 0.015 0.000 2.680 528 F HA 0.285 4.813 4.527 0.002 0.000 0.290 528 F C 1.446 177.360 175.800 0.191 0.000 1.114 528 F CA 0.408 58.489 58.000 0.135 0.000 1.333 528 F CB 0.952 40.118 39.000 0.277 0.000 1.091 528 F HN 0.847 nan 8.300 nan 0.000 0.606 529 G N 0.848 109.794 108.800 0.243 0.000 2.138 529 G HA2 -0.209 3.752 3.960 0.003 0.000 0.193 529 G HA3 -0.209 3.752 3.960 0.003 0.000 0.193 529 G C -0.089 174.962 174.900 0.250 0.000 0.998 529 G CA -0.056 45.155 45.100 0.186 0.000 0.668 529 G HN 0.362 nan 8.290 nan 0.000 0.516 530 F N -0.613 119.403 119.950 0.110 0.000 2.593 530 F HA 0.864 5.392 4.527 0.002 0.000 0.320 530 F C -0.567 175.277 175.800 0.073 0.000 1.060 530 F CA -1.992 56.055 58.000 0.078 0.000 0.940 530 F CB 1.091 40.130 39.000 0.065 0.000 1.268 530 F HN -0.096 nan 8.300 nan 0.000 0.475 531 N N 0.818 119.613 118.700 0.158 0.000 2.417 531 N HA 0.654 5.396 4.740 0.003 0.000 0.300 531 N C -1.218 174.412 175.510 0.200 0.000 1.102 531 N CA -0.648 52.450 53.050 0.081 0.000 0.886 531 N CB 2.136 40.675 38.487 0.087 0.000 1.203 531 N HN 0.719 nan 8.380 nan 0.000 0.496 532 V N -1.711 118.296 119.914 0.155 0.000 2.735 532 V HA 0.665 4.786 4.120 0.003 0.000 0.310 532 V C -0.216 176.032 176.094 0.257 0.000 1.061 532 V CA -0.820 61.609 62.300 0.215 0.000 0.913 532 V CB 1.812 33.759 31.823 0.206 0.000 1.005 532 V HN 0.422 nan 8.190 nan 0.000 0.428 533 K N 1.957 122.483 120.400 0.211 0.000 2.238 533 K HA 0.889 5.211 4.320 0.003 0.000 0.239 533 K C 0.253 176.977 176.600 0.206 0.000 0.987 533 K CA -0.073 56.317 56.287 0.170 0.000 0.857 533 K CB 1.889 34.432 32.500 0.072 0.000 1.154 533 K HN 1.669 nan 8.250 nan 0.000 0.439 534 G N -0.532 108.362 108.800 0.157 0.000 2.631 534 G HA2 0.268 4.230 3.960 0.003 0.000 0.504 534 G HA3 0.268 4.230 3.960 0.003 0.000 0.504 534 G C -0.262 174.794 174.900 0.261 0.000 1.306 534 G CA -0.599 44.597 45.100 0.160 0.000 0.897 534 G HN 1.098 nan 8.290 nan 0.000 0.520 535 G N -2.728 106.185 108.800 0.188 0.000 2.347 535 G HA2 0.457 4.418 3.960 0.003 0.000 0.477 535 G HA3 0.457 4.418 3.960 0.003 0.000 0.477 535 G C 0.147 175.160 174.900 0.189 0.000 1.349 535 G CA 0.454 45.684 45.100 0.216 0.000 1.000 535 G HN 2.135 nan 8.290 nan 0.000 0.605 536 Y N 1.004 121.362 120.300 0.097 0.000 2.181 536 Y HA -0.099 4.453 4.550 0.003 0.000 0.288 536 Y C 2.691 178.619 175.900 0.047 0.000 1.146 536 Y CA 2.906 61.042 58.100 0.060 0.000 1.164 536 Y CB 0.041 38.528 38.460 0.045 0.000 0.982 536 Y HN 0.610 nan 8.280 nan 0.000 0.515 537 D N -0.454 119.965 120.400 0.032 0.000 2.263 537 D HA -0.214 4.427 4.640 0.003 0.000 0.208 537 D C 1.395 177.644 176.300 -0.085 0.000 0.971 537 D CA 1.394 55.357 54.000 -0.062 0.000 0.867 537 D CB -0.658 40.174 40.800 0.053 0.000 0.929 537 D HN 0.545 nan 8.370 nan 0.000 0.492 538 Q N -0.637 119.138 119.800 -0.042 0.000 2.392 538 Q HA 0.102 4.443 4.340 0.003 0.000 0.203 538 Q C 0.778 176.740 176.000 -0.063 0.000 0.917 538 Q CA 0.787 56.562 55.803 -0.046 0.000 0.939 538 Q CB 0.108 28.835 28.738 -0.019 0.000 1.063 538 Q HN 0.480 nan 8.270 nan 0.000 0.516 539 K N 0.395 120.732 120.400 -0.105 0.000 3.035 539 K HA -0.197 4.125 4.320 0.003 0.000 0.262 539 K C -0.196 176.388 176.600 -0.028 0.000 1.024 539 K CA 1.477 57.706 56.287 -0.096 0.000 0.748 539 K CB -2.213 30.223 32.500 -0.106 0.000 1.247 539 K HN 0.142 nan 8.250 nan 0.000 0.482 540 M N -0.392 119.212 119.600 0.007 0.000 2.484 540 M HA 0.496 4.978 4.480 0.003 0.000 0.289 540 M C -2.687 173.649 176.300 0.060 0.000 1.206 540 M CA -2.622 52.694 55.300 0.027 0.000 0.892 540 M CB 2.085 34.698 32.600 0.022 0.000 1.712 540 M HN 0.074 nan 8.290 nan 0.000 0.462 541 P HA 0.179 nan 4.420 nan 0.000 0.272 541 P C -0.474 176.879 177.300 0.089 0.000 1.230 541 P CA -0.360 62.783 63.100 0.073 0.000 0.788 541 P CB 0.512 32.245 31.700 0.054 0.000 0.949 542 V N 3.609 123.585 119.914 0.102 0.000 2.427 542 V HA 0.111 4.233 4.120 0.003 0.000 0.268 542 V C 0.643 176.794 176.094 0.095 0.000 1.046 542 V CA 0.194 62.566 62.300 0.120 0.000 0.970 542 V CB -0.321 31.577 31.823 0.126 0.000 1.001 542 V HN 0.330 nan 8.190 nan 0.000 0.476 543 I N 5.304 125.935 120.570 0.103 0.000 2.509 543 I HA 0.370 4.542 4.170 0.003 0.000 0.293 543 I C 0.041 176.223 176.117 0.107 0.000 1.020 543 I CA -0.830 60.518 61.300 0.081 0.000 1.088 543 I CB 2.025 40.063 38.000 0.063 0.000 1.267 543 I HN 0.194 nan 8.210 nan 0.000 0.430 544 V N 5.406 125.373 119.914 0.087 0.000 2.470 544 V HA 0.081 4.202 4.120 0.003 0.000 0.276 544 V C 1.311 177.468 176.094 0.104 0.000 1.040 544 V CA 0.212 62.587 62.300 0.124 0.000 1.008 544 V CB 0.823 32.669 31.823 0.038 0.000 0.990 544 V HN 0.997 nan 8.190 nan 0.000 0.477 545 S N 3.815 119.592 115.700 0.128 0.000 2.502 545 S HA 0.314 4.786 4.470 0.003 0.000 0.215 545 S C 0.610 175.262 174.600 0.086 0.000 1.009 545 S CA -0.364 57.891 58.200 0.092 0.000 0.908 545 S CB 0.322 63.573 63.200 0.085 0.000 0.801 545 S HN 0.640 nan 8.310 nan 0.000 0.505 546 R N 0.252 120.821 120.500 0.115 0.000 2.563 546 R HA 0.572 4.914 4.340 0.003 0.000 0.262 546 R C -2.510 173.877 176.300 0.144 0.000 1.128 546 R CA -0.242 55.919 56.100 0.101 0.000 0.969 546 R CB 1.595 31.944 30.300 0.082 0.000 1.251 546 R HN 0.054 nan 8.270 nan 0.000 0.442 547 V N 3.885 123.868 119.914 0.115 0.000 2.376 547 V HA 0.743 4.864 4.120 0.003 0.000 0.287 547 V C -0.077 176.075 176.094 0.097 0.000 1.015 547 V CA -0.545 61.835 62.300 0.133 0.000 0.834 547 V CB 1.509 33.386 31.823 0.090 0.000 1.001 547 V HN 0.946 nan 8.190 nan 0.000 0.428 548 A N 7.739 130.621 122.820 0.103 0.000 2.388 548 A HA 0.745 5.066 4.320 0.003 0.000 0.257 548 A C -2.471 175.149 177.584 0.060 0.000 1.095 548 A CA -1.366 50.713 52.037 0.071 0.000 0.791 548 A CB 0.143 19.181 19.000 0.063 0.000 1.029 548 A HN 0.608 nan 8.150 nan 0.000 0.489 549 P HA 0.249 nan 4.420 nan 0.000 0.265 549 P C 1.025 178.346 177.300 0.036 0.000 1.193 549 P CA 1.791 64.913 63.100 0.036 0.000 0.765 549 P CB 0.674 32.390 31.700 0.027 0.000 0.823 550 G N 1.270 110.090 108.800 0.034 0.000 2.179 550 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 550 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 550 G C 0.382 175.305 174.900 0.037 0.000 0.977 550 G CA 0.470 45.588 45.100 0.030 0.000 0.641 550 G HN 0.842 nan 8.290 nan 0.000 0.533 551 T N -2.233 112.353 114.554 0.053 0.000 2.902 551 T HA 0.654 5.006 4.350 0.003 0.000 0.280 551 T C -0.724 174.030 174.700 0.089 0.000 0.992 551 T CA -0.944 61.198 62.100 0.070 0.000 1.015 551 T CB 2.328 71.253 68.868 0.096 0.000 1.044 551 T HN -0.099 nan 8.240 nan 0.000 0.520 552 P HA -0.142 nan 4.420 nan 0.000 0.216 552 P C 1.616 179.002 177.300 0.143 0.000 1.157 552 P CA 1.951 65.134 63.100 0.139 0.000 0.880 552 P CB -0.330 31.497 31.700 0.212 0.000 0.791 553 A N -0.811 122.121 122.820 0.187 0.000 2.015 553 A HA -0.215 4.107 4.320 0.003 0.000 0.219 553 A C 2.141 179.758 177.584 0.055 0.000 1.163 553 A CA 2.040 54.143 52.037 0.110 0.000 0.646 553 A CB -1.417 17.686 19.000 0.172 0.000 0.806 553 A HN 0.155 nan 8.150 nan 0.000 0.448 554 D N -0.313 120.131 120.400 0.073 0.000 2.149 554 D HA -0.034 4.608 4.640 0.003 0.000 0.201 554 D C 1.613 177.933 176.300 0.033 0.000 0.972 554 D CA 0.995 55.023 54.000 0.047 0.000 0.835 554 D CB -0.089 40.742 40.800 0.052 0.000 0.966 554 D HN 0.407 nan 8.370 nan 0.000 0.476 555 L N 0.409 121.656 121.223 0.040 0.000 2.585 555 L HA 0.232 4.573 4.340 0.003 0.000 0.226 555 L C 0.904 177.788 176.870 0.025 0.000 1.113 555 L CA -0.306 54.551 54.840 0.030 0.000 0.876 555 L CB -0.112 41.967 42.059 0.033 0.000 1.072 555 L HN 0.215 nan 8.230 nan 0.000 0.468 556 C N -0.465 118.851 119.300 0.026 0.000 2.604 556 C HA 0.675 5.137 4.460 0.003 0.000 0.396 556 C C 0.483 175.474 174.990 0.001 0.000 1.282 556 C CA -1.182 57.846 59.018 0.017 0.000 2.292 556 C CB 0.011 27.761 27.740 0.017 0.000 2.633 556 C HN 0.106 nan 8.230 nan 0.000 0.620 557 V N 2.725 122.639 119.914 -0.001 0.000 2.409 557 V HA 0.715 4.837 4.120 0.003 0.000 0.291 557 V C -1.763 174.323 176.094 -0.014 0.000 1.020 557 V CA -1.633 60.663 62.300 -0.007 0.000 0.848 557 V CB 0.653 32.474 31.823 -0.003 0.000 0.990 557 V HN 0.925 nan 8.190 nan 0.000 0.430 558 P HA 0.311 nan 4.420 nan 0.000 0.268 558 P C -0.186 177.095 177.300 -0.031 0.000 1.208 558 P CA -0.330 62.755 63.100 -0.025 0.000 0.777 558 P CB 0.389 32.070 31.700 -0.032 0.000 0.875 559 R N 1.463 121.946 120.500 -0.028 0.000 2.594 559 R HA 0.273 4.614 4.340 0.003 0.000 0.272 559 R C -0.510 175.756 176.300 -0.057 0.000 1.074 559 R CA -0.613 55.468 56.100 -0.032 0.000 1.105 559 R CB 0.061 30.351 30.300 -0.018 0.000 1.008 559 R HN 0.326 nan 8.270 nan 0.000 0.472 560 L N 4.099 125.274 121.223 -0.080 0.000 2.281 560 L HA 0.300 4.641 4.340 0.003 0.000 0.285 560 L C -1.113 175.708 176.870 -0.081 0.000 1.074 560 L CA 0.140 54.902 54.840 -0.131 0.000 0.817 560 L CB 0.868 42.776 42.059 -0.251 0.000 1.168 560 L HN 0.649 nan 8.230 nan 0.000 0.434 561 N N 3.522 122.181 118.700 -0.069 0.000 2.319 561 N HA 0.319 5.060 4.740 0.003 0.000 0.305 561 N C -0.927 174.570 175.510 -0.021 0.000 1.103 561 N CA -0.672 52.359 53.050 -0.032 0.000 0.815 561 N CB 1.442 39.915 38.487 -0.024 0.000 1.288 561 N HN 0.565 nan 8.380 nan 0.000 0.493 562 E N -0.133 120.069 120.200 0.004 0.000 2.392 562 E HA 0.301 4.653 4.350 0.003 0.000 0.264 562 E C 0.770 177.378 176.600 0.013 0.000 1.024 562 E CA 0.418 56.830 56.400 0.020 0.000 0.903 562 E CB 0.378 30.097 29.700 0.032 0.000 0.963 562 E HN 0.826 nan 8.360 nan 0.000 0.432 563 G N 2.931 111.743 108.800 0.020 0.000 2.217 563 G HA2 -0.231 3.731 3.960 0.003 0.000 0.246 563 G HA3 -0.231 3.731 3.960 0.003 0.000 0.246 563 G C -0.166 174.738 174.900 0.007 0.000 0.990 563 G CA -0.040 45.069 45.100 0.015 0.000 0.627 563 G HN 0.574 nan 8.290 nan 0.000 0.522 564 D N 0.995 121.391 120.400 -0.006 0.000 2.424 564 D HA 0.401 5.042 4.640 0.003 0.000 0.244 564 D C 0.570 176.864 176.300 -0.010 0.000 1.134 564 D CA 0.408 54.395 54.000 -0.021 0.000 0.881 564 D CB 0.895 41.662 40.800 -0.053 0.000 1.191 564 D HN 0.528 nan 8.370 nan 0.000 0.445 565 Q N 1.796 121.593 119.800 -0.006 0.000 2.314 565 Q HA 0.346 4.687 4.340 0.003 0.000 0.259 565 Q C -1.138 174.861 176.000 -0.001 0.000 0.951 565 Q CA -0.834 54.975 55.803 0.009 0.000 0.909 565 Q CB 1.009 29.756 28.738 0.016 0.000 1.236 565 Q HN 0.198 nan 8.270 nan 0.000 0.444 566 V N 5.318 125.239 119.914 0.011 0.000 2.521 566 V HA 0.020 4.142 4.120 0.003 0.000 0.286 566 V C 0.784 176.886 176.094 0.013 0.000 1.034 566 V CA 0.051 62.352 62.300 0.002 0.000 1.045 566 V CB 1.000 32.840 31.823 0.028 0.000 0.974 566 V HN 0.809 nan 8.190 nan 0.000 0.480 567 V N 5.149 125.059 119.914 -0.007 0.000 2.854 567 V HA 0.268 4.390 4.120 0.003 0.000 0.236 567 V C 0.380 176.465 176.094 -0.015 0.000 1.157 567 V CA 0.514 62.813 62.300 -0.002 0.000 1.187 567 V CB 0.185 32.003 31.823 -0.010 0.000 0.949 567 V HN 0.581 nan 8.190 nan 0.000 0.488 568 L N 0.734 121.934 121.223 -0.038 0.000 2.346 568 L HA 0.595 4.937 4.340 0.003 0.000 0.274 568 L C -1.090 175.732 176.870 -0.081 0.000 1.007 568 L CA -0.388 54.413 54.840 -0.065 0.000 0.818 568 L CB 2.269 44.288 42.059 -0.068 0.000 1.284 568 L HN 0.089 nan 8.230 nan 0.000 0.424 569 I N 3.186 123.683 120.570 -0.122 0.000 2.382 569 I HA 0.268 4.439 4.170 0.003 0.000 0.285 569 I C -0.344 175.676 176.117 -0.162 0.000 1.007 569 I CA -0.551 60.674 61.300 -0.124 0.000 1.142 569 I CB 1.269 39.211 38.000 -0.097 0.000 1.289 569 I HN 0.659 nan 8.210 nan 0.000 0.453 570 N N 5.346 123.976 118.700 -0.115 0.000 2.716 570 N HA -0.215 4.527 4.740 0.003 0.000 0.250 570 N C 0.958 176.398 175.510 -0.115 0.000 1.033 570 N CA 1.356 54.345 53.050 -0.101 0.000 0.727 570 N CB -0.853 37.584 38.487 -0.084 0.000 0.950 570 N HN 1.172 nan 8.380 nan 0.000 0.541 571 G N -0.960 107.775 108.800 -0.109 0.000 2.253 571 G HA2 -0.380 3.581 3.960 0.003 0.000 0.251 571 G HA3 -0.380 3.581 3.960 0.003 0.000 0.251 571 G C 0.102 174.928 174.900 -0.123 0.000 0.998 571 G CA 0.490 45.531 45.100 -0.098 0.000 0.621 571 G HN 0.680 nan 8.290 nan 0.000 0.524 572 R N 1.217 121.602 120.500 -0.192 0.000 2.308 572 R HA 0.405 4.747 4.340 0.003 0.000 0.305 572 R C -0.815 175.380 176.300 -0.176 0.000 1.053 572 R CA -0.426 55.530 56.100 -0.240 0.000 0.957 572 R CB 0.439 30.444 30.300 -0.492 0.000 1.022 572 R HN 0.114 nan 8.270 nan 0.000 0.461 573 D N 5.192 125.538 120.400 -0.089 0.000 2.358 573 D HA -0.018 4.624 4.640 0.003 0.000 0.258 573 D C 1.025 177.360 176.300 0.060 0.000 1.223 573 D CA -0.151 53.838 54.000 -0.018 0.000 0.886 573 D CB 0.598 41.400 40.800 0.003 0.000 1.120 573 D HN 0.631 nan 8.370 nan 0.000 0.482 574 I N 1.108 121.723 120.570 0.075 0.000 3.904 574 I HA 0.280 4.452 4.170 0.003 0.000 0.333 574 I C 1.588 177.850 176.117 0.242 0.000 1.361 574 I CA -0.470 60.968 61.300 0.229 0.000 1.116 574 I CB 0.268 38.340 38.000 0.120 0.000 1.028 574 I HN 0.247 nan 8.210 nan 0.000 0.398 575 A N 1.966 124.866 122.820 0.133 0.000 1.986 575 A HA -0.162 4.159 4.320 0.003 0.000 0.220 575 A C 1.849 179.479 177.584 0.076 0.000 1.171 575 A CA 1.693 53.788 52.037 0.097 0.000 0.640 575 A CB -0.452 18.580 19.000 0.054 0.000 0.811 575 A HN 0.689 nan 8.150 nan 0.000 0.451 576 E N -1.219 118.936 120.200 -0.074 0.000 2.569 576 E HA 0.177 4.528 4.350 0.003 0.000 0.205 576 E C -0.851 175.483 176.600 -0.443 0.000 1.006 576 E CA -0.252 55.906 56.400 -0.404 0.000 0.985 576 E CB 0.268 29.632 29.700 -0.561 0.000 1.060 576 E HN 0.745 nan 8.360 nan 0.000 0.460 577 H N 0.203 119.288 119.070 0.025 0.000 2.479 577 H HA 0.185 4.742 4.556 0.003 0.000 0.335 577 H C 0.589 176.024 175.328 0.178 0.000 1.142 577 H CA -0.445 55.668 56.048 0.107 0.000 1.234 577 H CB 1.259 31.154 29.762 0.221 0.000 1.503 577 H HN 0.002 nan 8.280 nan 0.000 0.510 578 T N -1.994 112.726 114.554 0.276 0.000 2.813 578 T HA -0.040 4.311 4.350 0.003 0.000 0.297 578 T C 1.351 176.170 174.700 0.198 0.000 1.036 578 T CA -0.240 62.005 62.100 0.241 0.000 1.044 578 T CB 0.805 69.780 68.868 0.178 0.000 0.993 578 T HN 0.811 nan 8.240 nan 0.000 0.535 579 H N 0.661 119.794 119.070 0.106 0.000 2.289 579 H HA -0.137 4.420 4.556 0.002 0.000 0.294 579 H C 1.608 176.961 175.328 0.041 0.000 1.095 579 H CA 2.692 58.784 56.048 0.073 0.000 1.256 579 H CB -0.319 29.473 29.762 0.050 0.000 1.359 579 H HN 0.716 nan 8.280 nan 0.000 0.487 580 D N -0.118 120.308 120.400 0.042 0.000 2.219 580 D HA -0.119 4.523 4.640 0.003 0.000 0.205 580 D C 2.154 178.371 176.300 -0.138 0.000 0.970 580 D CA 0.919 54.888 54.000 -0.052 0.000 0.851 580 D CB -0.178 40.637 40.800 0.025 0.000 0.943 580 D HN 0.619 nan 8.370 nan 0.000 0.488 581 Q N 0.164 119.893 119.800 -0.118 0.000 2.083 581 Q HA -0.062 4.280 4.340 0.003 0.000 0.198 581 Q C 2.399 178.168 176.000 -0.385 0.000 0.969 581 Q CA 0.614 56.248 55.803 -0.282 0.000 0.838 581 Q CB 0.160 28.837 28.738 -0.102 0.000 0.900 581 Q HN 0.116 nan 8.270 nan 0.000 0.436 582 V N 0.272 120.128 119.914 -0.096 0.000 2.295 582 V HA -0.246 3.876 4.120 0.003 0.000 0.246 582 V C 2.221 178.279 176.094 -0.060 0.000 1.049 582 V CA 1.466 63.786 62.300 0.033 0.000 1.024 582 V CB -0.448 31.400 31.823 0.041 0.000 0.648 582 V HN 0.196 nan 8.190 nan 0.000 0.447 583 V N -0.505 119.294 119.914 -0.192 0.000 2.332 583 V HA -0.251 3.871 4.120 0.003 0.000 0.248 583 V C 2.348 178.371 176.094 -0.118 0.000 1.055 583 V CA 2.064 64.260 62.300 -0.173 0.000 1.038 583 V CB -0.556 31.130 31.823 -0.228 0.000 0.651 583 V HN 0.477 nan 8.190 nan 0.000 0.450 584 L N -0.948 120.162 121.223 -0.189 0.000 2.141 584 L HA -0.042 4.300 4.340 0.003 0.000 0.209 584 L C 2.094 178.883 176.870 -0.134 0.000 1.094 584 L CA 1.806 56.530 54.840 -0.193 0.000 0.763 584 L CB -0.670 41.221 42.059 -0.280 0.000 0.908 584 L HN 0.234 nan 8.230 nan 0.000 0.437 585 F N -0.567 119.345 119.950 -0.063 0.000 2.171 585 F HA -0.160 4.368 4.527 0.002 0.000 0.300 585 F C 2.339 178.114 175.800 -0.040 0.000 1.090 585 F CA 1.176 59.135 58.000 -0.067 0.000 1.293 585 F CB -0.739 38.193 39.000 -0.112 0.000 1.013 585 F HN 0.036 nan 8.300 nan 0.000 0.486 586 I N -0.249 120.407 120.570 0.145 0.000 2.233 586 I HA -0.259 3.913 4.170 0.003 0.000 0.243 586 I C 2.205 178.402 176.117 0.134 0.000 1.093 586 I CA 1.288 62.639 61.300 0.086 0.000 1.380 586 I CB -0.430 37.596 38.000 0.043 0.000 1.067 586 I HN 0.017 nan 8.210 nan 0.000 0.413 587 K N 0.923 121.386 120.400 0.106 0.000 2.283 587 K HA -0.027 4.295 4.320 0.003 0.000 0.202 587 K C 1.870 178.535 176.600 0.108 0.000 1.048 587 K CA 1.114 57.471 56.287 0.117 0.000 0.948 587 K CB -0.114 32.408 32.500 0.037 0.000 0.742 587 K HN 0.270 nan 8.250 nan 0.000 0.458 588 A N 1.173 124.050 122.820 0.096 0.000 2.235 588 A HA 0.049 4.370 4.320 0.003 0.000 0.208 588 A C 0.761 178.409 177.584 0.108 0.000 1.172 588 A CA 0.222 52.313 52.037 0.091 0.000 0.786 588 A CB -0.111 18.947 19.000 0.097 0.000 0.804 588 A HN 0.068 nan 8.150 nan 0.000 0.479 597 L N 1.400 122.646 121.223 0.039 0.000 2.272 597 L HA 0.909 5.250 4.340 0.003 0.000 0.289 597 L C 0.470 177.275 176.870 -0.109 0.000 1.032 597 L CA -0.093 54.674 54.840 -0.123 0.000 0.810 597 L CB 0.818 42.571 42.059 -0.509 0.000 1.205 597 L HN 1.345 nan 8.230 nan 0.000 0.422 598 M N 6.320 125.866 119.600 -0.089 0.000 2.088 598 M HA 0.589 5.071 4.480 0.003 0.000 0.346 598 M C -1.285 174.953 176.300 -0.103 0.000 1.111 598 M CA -0.074 55.176 55.300 -0.083 0.000 1.017 598 M CB 0.460 33.025 32.600 -0.059 0.000 1.568 598 M HN 0.607 nan 8.290 nan 0.000 0.445 599 L N 3.806 124.960 121.223 -0.116 0.000 2.341 599 L HA 0.766 5.108 4.340 0.003 0.000 0.278 599 L C -0.744 176.069 176.870 -0.095 0.000 1.005 599 L CA -1.087 53.683 54.840 -0.117 0.000 0.818 599 L CB 1.880 43.839 42.059 -0.167 0.000 1.259 599 L HN 0.837 nan 8.230 nan 0.000 0.418 600 L N 5.091 126.268 121.223 -0.076 0.000 2.272 600 L HA 0.626 4.967 4.340 0.003 0.000 0.289 600 L C -0.351 176.484 176.870 -0.058 0.000 1.032 600 L CA -0.301 54.502 54.840 -0.061 0.000 0.810 600 L CB 1.566 43.596 42.059 -0.050 0.000 1.205 600 L HN 0.402 nan 8.230 nan 0.000 0.422 601 V N 2.748 122.626 119.914 -0.059 0.000 2.715 601 V HA 0.646 4.768 4.120 0.003 0.000 0.310 601 V C -0.279 175.793 176.094 -0.037 0.000 1.054 601 V CA -1.005 61.263 62.300 -0.053 0.000 0.928 601 V CB 1.660 33.437 31.823 -0.078 0.000 1.007 601 V HN 0.858 nan 8.190 nan 0.000 0.437 602 R N 4.950 125.435 120.500 -0.025 0.000 2.210 602 R HA 0.479 4.821 4.340 0.003 0.000 0.338 602 R C -2.465 173.824 176.300 -0.019 0.000 1.062 602 R CA -1.804 54.286 56.100 -0.017 0.000 0.902 602 R CB 1.132 31.428 30.300 -0.007 0.000 1.050 602 R HN 0.698 nan 8.270 nan 0.000 0.461 603 P HA -0.006 nan 4.420 nan 0.000 0.269 603 P C -1.144 176.148 177.300 -0.013 0.000 1.209 603 P CA -0.239 62.848 63.100 -0.022 0.000 0.776 603 P CB 0.439 32.126 31.700 -0.021 0.000 0.876 604 N N 0.591 119.284 118.700 -0.012 0.000 2.453 604 N HA 0.160 4.901 4.740 0.003 0.000 0.253 604 N C 1.114 176.621 175.510 -0.004 0.000 1.252 604 N CA -0.212 52.836 53.050 -0.005 0.000 0.917 604 N CB 0.225 38.711 38.487 -0.002 0.000 1.117 604 N HN 0.339 nan 8.380 nan 0.000 0.442 605 A N 1.606 124.425 122.820 -0.002 0.000 2.066 605 A HA -0.035 4.287 4.320 0.003 0.000 0.218 605 A C 1.828 179.412 177.584 -0.001 0.000 1.157 605 A CA 0.910 52.946 52.037 -0.002 0.000 0.670 605 A CB -0.559 18.441 19.000 0.000 0.000 0.804 605 A HN 0.545 nan 8.150 nan 0.000 0.453 606 V N -0.391 119.522 119.914 -0.000 0.000 2.535 606 V HA -0.002 4.120 4.120 0.003 0.000 0.246 606 V C 1.074 177.168 176.094 -0.000 0.000 1.045 606 V CA 1.357 63.658 62.300 0.001 0.000 1.058 606 V CB -0.286 31.538 31.823 0.003 0.000 0.689 606 V HN 0.660 nan 8.190 nan 0.000 0.461 607 E N 0.092 120.291 120.200 -0.002 0.000 2.199 607 E HA 0.471 4.823 4.350 0.003 0.000 0.265 607 E C -1.291 175.306 176.600 -0.006 0.000 0.882 607 E CA -0.192 56.206 56.400 -0.003 0.000 0.759 607 E CB 1.731 31.430 29.700 -0.002 0.000 1.148 607 E HN 0.309 nan 8.360 nan 0.000 0.412 608 S N 2.192 117.888 115.700 -0.006 0.000 2.513 608 S HA 0.427 4.899 4.470 0.003 0.000 0.299 608 S C -0.686 173.908 174.600 -0.009 0.000 1.087 608 S CA -0.759 57.436 58.200 -0.009 0.000 1.012 608 S CB 2.008 65.204 63.200 -0.008 0.000 1.044 608 S HN 0.477 nan 8.310 nan 0.000 0.485 609 T N 2.531 117.077 114.554 -0.012 0.000 2.845 609 T HA 0.627 4.978 4.350 0.003 0.000 0.288 609 T C 0.253 174.947 174.700 -0.010 0.000 0.980 609 T CA -0.529 61.564 62.100 -0.012 0.000 1.071 609 T CB 0.803 69.662 68.868 -0.016 0.000 0.941 609 T HN 0.582 nan 8.240 nan 0.000 0.487 610 V N 0.000 119.909 119.914 -0.008 0.000 2.409 610 V HA 0.000 4.122 4.120 0.003 0.000 0.244 610 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 610 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 610 V HN 0.000 nan 8.190 nan 0.000 0.556