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 3l51_1_A DATA FIRST_RESID 506 DATA SEQUENCE LQFAYKDPEK NWNRNSVKGL VASLINVKDN STATALEVVA GERLYNVVVD DATA SEQUENCE TEVTAKKLLE KGELKRRYTI IPLNKISARC IAPETLRVAQ NLVGPDNVHV DATA SEQUENCE ALSLVDYKPE LQKGXEFVFG TTFVCNNXDN AKKVAFDKRI XTRTVTLGGD DATA SEQUENCE VFDPH 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 506 L HA 0.000 nan 4.340 nan 0.000 0.249 506 L C 0.000 176.950 176.870 0.134 0.000 1.165 506 L CA 0.000 54.895 54.840 0.091 0.000 0.813 506 L CB 0.000 42.104 42.059 0.075 0.000 0.961 507 Q N 1.095 120.971 119.800 0.127 0.000 2.212 507 Q HA 0.442 4.780 4.340 -0.002 0.000 0.238 507 Q C -0.941 175.197 176.000 0.231 0.000 0.955 507 Q CA -0.816 55.090 55.803 0.171 0.000 0.906 507 Q CB 2.253 31.067 28.738 0.127 0.000 1.215 507 Q HN 0.424 nan 8.270 nan 0.000 0.478 508 F N 1.269 121.289 119.950 0.117 0.000 2.504 508 F HA 0.341 4.866 4.527 -0.002 0.000 0.369 508 F C -0.601 175.267 175.800 0.113 0.000 1.082 508 F CA -0.490 57.575 58.000 0.107 0.000 1.216 508 F CB 0.290 39.331 39.000 0.068 0.000 1.108 508 F HN 0.417 nan 8.300 nan 0.000 0.554 509 A N 6.974 129.516 122.820 -0.463 0.000 2.350 509 A HA 0.741 5.059 4.320 -0.002 0.000 0.324 509 A C -1.774 175.426 177.584 -0.640 0.000 1.118 509 A CA -0.441 51.327 52.037 -0.449 0.000 0.783 509 A CB 0.703 19.574 19.000 -0.215 0.000 1.236 509 A HN 0.973 nan 8.150 nan 0.000 0.457 510 Y N -0.435 119.517 120.300 -0.580 0.000 2.624 510 Y HA 0.660 5.208 4.550 -0.003 0.000 0.334 510 Y C -0.706 175.002 175.900 -0.320 0.000 1.155 510 Y CA -1.183 56.623 58.100 -0.491 0.000 1.046 510 Y CB 1.177 39.286 38.460 -0.584 0.000 1.316 510 Y HN 0.661 nan 8.280 nan 0.000 0.457 511 K N 1.714 122.023 120.400 -0.153 0.000 2.205 511 K HA 0.184 4.503 4.320 -0.002 0.000 0.279 511 K C -1.007 175.495 176.600 -0.162 0.000 1.027 511 K CA -0.536 55.639 56.287 -0.187 0.000 0.932 511 K CB 0.517 32.941 32.500 -0.127 0.000 1.032 511 K HN 0.747 nan 8.250 nan 0.000 0.466 512 D N 5.990 126.241 120.400 -0.248 0.000 2.581 512 D HA -0.045 4.594 4.640 -0.002 0.000 0.238 512 D C -1.771 174.310 176.300 -0.366 0.000 1.145 512 D CA -1.154 52.625 54.000 -0.368 0.000 0.866 512 D CB 1.009 41.708 40.800 -0.168 0.000 1.151 512 D HN 0.372 nan 8.370 nan 0.000 0.500 513 P HA -0.060 nan 4.420 nan 0.000 0.226 513 P C -0.128 177.089 177.300 -0.138 0.000 1.153 513 P CA 0.882 63.761 63.100 -0.368 0.000 0.777 513 P CB 0.320 31.719 31.700 -0.501 0.000 0.794 514 E N -2.383 117.788 120.200 -0.049 0.000 2.432 514 E HA 0.245 4.594 4.350 -0.002 0.000 0.279 514 E C -1.116 175.570 176.600 0.143 0.000 1.099 514 E CA -1.243 55.203 56.400 0.077 0.000 0.859 514 E CB 0.766 30.551 29.700 0.141 0.000 1.402 514 E HN -0.140 nan 8.360 nan 0.000 0.451 515 K N 0.369 120.840 120.400 0.119 0.000 2.219 515 K HA 0.285 4.604 4.320 -0.002 0.000 0.258 515 K C -0.402 176.296 176.600 0.164 0.000 1.008 515 K CA 0.257 56.615 56.287 0.118 0.000 0.928 515 K CB -0.080 32.464 32.500 0.073 0.000 0.983 515 K HN 0.700 nan 8.250 nan 0.000 0.484 516 N N -0.601 118.186 118.700 0.144 0.000 2.735 516 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 516 N C -1.315 174.296 175.510 0.168 0.000 1.083 516 N CA 0.612 53.736 53.050 0.123 0.000 0.703 516 N CB -0.874 37.657 38.487 0.074 0.000 1.005 516 N HN 0.637 nan 8.380 nan 0.000 0.550 517 W N 1.817 123.140 121.300 0.038 0.000 2.303 517 W HA 0.191 4.850 4.660 -0.002 0.000 0.318 517 W C 0.329 176.884 176.519 0.059 0.000 1.362 517 W CA -0.250 57.129 57.345 0.057 0.000 1.234 517 W CB 0.367 29.883 29.460 0.092 0.000 1.248 517 W HN 0.104 nan 8.180 nan 0.000 0.546 518 N N 5.446 123.789 118.700 -0.595 0.000 2.415 518 N HA 0.060 4.798 4.740 -0.002 0.000 0.250 518 N C 1.203 176.413 175.510 -0.500 0.000 1.127 518 N CA 0.175 52.963 53.050 -0.438 0.000 0.945 518 N CB 0.408 38.663 38.487 -0.386 0.000 1.196 518 N HN 0.438 nan 8.380 nan 0.000 0.499 519 R N 2.251 122.704 120.500 -0.079 0.000 2.193 519 R HA -0.039 4.299 4.340 -0.002 0.000 0.229 519 R C 0.746 177.099 176.300 0.087 0.000 1.110 519 R CA 0.733 56.936 56.100 0.172 0.000 0.988 519 R CB -0.014 30.431 30.300 0.243 0.000 0.871 519 R HN 0.577 nan 8.270 nan 0.000 0.458 520 N N 0.646 119.336 118.700 -0.017 0.000 2.443 520 N HA -0.105 4.633 4.740 -0.002 0.000 0.184 520 N C 1.585 177.068 175.510 -0.045 0.000 1.037 520 N CA 1.429 54.471 53.050 -0.014 0.000 0.896 520 N CB -0.007 38.460 38.487 -0.032 0.000 0.959 520 N HN 0.272 nan 8.380 nan 0.000 0.442 521 S N -0.661 114.962 115.700 -0.129 0.000 2.481 521 S HA 0.010 4.478 4.470 -0.002 0.000 0.231 521 S C 0.841 175.420 174.600 -0.035 0.000 0.996 521 S CA 0.048 58.161 58.200 -0.145 0.000 0.942 521 S CB -0.001 62.995 63.200 -0.339 0.000 0.768 521 S HN -0.086 nan 8.310 nan 0.000 0.520 522 V N 2.932 122.883 119.914 0.062 0.000 2.328 522 V HA 0.366 4.484 4.120 -0.002 0.000 0.278 522 V C 0.546 176.709 176.094 0.115 0.000 1.021 522 V CA -0.763 61.604 62.300 0.110 0.000 0.838 522 V CB 1.520 33.480 31.823 0.228 0.000 0.999 522 V HN 0.185 nan 8.190 nan 0.000 0.447 523 K N 3.113 123.544 120.400 0.051 0.000 2.137 523 K HA 0.354 4.673 4.320 -0.002 0.000 0.202 523 K C 1.026 177.673 176.600 0.080 0.000 1.052 523 K CA 0.985 57.307 56.287 0.058 0.000 0.961 523 K CB 0.146 32.662 32.500 0.027 0.000 0.741 523 K HN 1.004 nan 8.250 nan 0.000 0.452 524 G N 0.500 109.328 108.800 0.046 0.000 2.373 524 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.634 524 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.634 524 G C -1.191 173.710 174.900 0.001 0.000 1.267 524 G CA -0.895 44.248 45.100 0.072 0.000 1.008 524 G HN 0.043 nan 8.290 nan 0.000 0.497 525 L N 0.733 121.999 121.223 0.071 0.000 2.453 525 L HA 0.166 4.504 4.340 -0.002 0.000 0.272 525 L C 2.295 179.200 176.870 0.058 0.000 1.182 525 L CA -0.519 54.367 54.840 0.078 0.000 0.858 525 L CB 0.890 43.062 42.059 0.188 0.000 1.120 525 L HN 0.483 nan 8.230 nan 0.000 0.474 526 V N 2.991 122.918 119.914 0.022 0.000 2.317 526 V HA -0.377 3.741 4.120 -0.002 0.000 0.251 526 V C 2.387 178.512 176.094 0.051 0.000 1.065 526 V CA 2.346 64.658 62.300 0.019 0.000 1.049 526 V CB -0.826 30.975 31.823 -0.036 0.000 0.651 526 V HN 1.055 nan 8.190 nan 0.000 0.450 527 A N 0.345 123.181 122.820 0.027 0.000 2.024 527 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 527 A C 2.411 180.047 177.584 0.086 0.000 1.164 527 A CA 2.142 54.210 52.037 0.051 0.000 0.643 527 A CB -0.576 18.453 19.000 0.047 0.000 0.806 527 A HN 0.739 nan 8.150 nan 0.000 0.451 528 S N -1.149 114.609 115.700 0.097 0.000 2.558 528 S HA 0.226 4.695 4.470 -0.002 0.000 0.217 528 S C 1.207 175.860 174.600 0.088 0.000 0.975 528 S CA 0.541 58.799 58.200 0.097 0.000 0.912 528 S CB -0.271 62.996 63.200 0.112 0.000 0.776 528 S HN 0.426 nan 8.310 nan 0.000 0.526 529 L N 1.447 122.723 121.223 0.089 0.000 2.693 529 L HA 0.525 4.864 4.340 -0.002 0.000 0.235 529 L C 0.380 177.319 176.870 0.115 0.000 1.127 529 L CA -0.221 54.676 54.840 0.095 0.000 0.914 529 L CB 0.066 42.177 42.059 0.086 0.000 1.193 529 L HN 0.442 nan 8.230 nan 0.000 0.502 530 I N -3.486 117.144 120.570 0.100 0.000 2.648 530 I HA 0.546 4.715 4.170 -0.002 0.000 0.304 530 I C -0.773 175.373 176.117 0.048 0.000 1.009 530 I CA -0.700 60.653 61.300 0.089 0.000 1.114 530 I CB 1.857 39.887 38.000 0.050 0.000 1.293 530 I HN -0.167 nan 8.210 nan 0.000 0.449 531 N N 4.417 123.133 118.700 0.028 0.000 2.531 531 N HA 0.330 5.069 4.740 -0.002 0.000 0.268 531 N C -1.146 174.343 175.510 -0.035 0.000 1.023 531 N CA -0.461 52.589 53.050 -0.001 0.000 0.896 531 N CB 1.754 40.240 38.487 -0.002 0.000 1.233 531 N HN 0.557 nan 8.380 nan 0.000 0.512 532 V N 4.919 124.807 119.914 -0.044 0.000 2.585 532 V HA 0.021 4.139 4.120 -0.002 0.000 0.296 532 V C 1.660 177.719 176.094 -0.058 0.000 1.035 532 V CA 0.224 62.483 62.300 -0.068 0.000 1.084 532 V CB 0.657 32.447 31.823 -0.055 0.000 0.953 532 V HN 0.646 nan 8.190 nan 0.000 0.483 533 K N 2.044 122.401 120.400 -0.072 0.000 2.148 533 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 533 K C 0.441 177.009 176.600 -0.053 0.000 1.050 533 K CA 1.010 57.259 56.287 -0.064 0.000 0.942 533 K CB 0.144 32.598 32.500 -0.076 0.000 0.724 533 K HN 0.729 nan 8.250 nan 0.000 0.446 534 D N -0.606 119.763 120.400 -0.052 0.000 2.763 534 D HA 0.107 4.745 4.640 -0.002 0.000 0.235 534 D C -0.240 176.041 176.300 -0.031 0.000 1.334 534 D CA -0.361 53.615 54.000 -0.040 0.000 0.950 534 D CB 0.958 41.729 40.800 -0.048 0.000 1.433 534 D HN -0.235 nan 8.370 nan 0.000 0.580 535 N N 0.842 119.531 118.700 -0.019 0.000 2.258 535 N HA -0.168 4.570 4.740 -0.002 0.000 0.187 535 N C 1.632 177.139 175.510 -0.005 0.000 1.012 535 N CA 1.334 54.378 53.050 -0.010 0.000 0.870 535 N CB -0.029 38.456 38.487 -0.003 0.000 0.977 535 N HN 0.521 nan 8.380 nan 0.000 0.434 536 S N -1.152 114.543 115.700 -0.007 0.000 2.555 536 S HA -0.059 4.410 4.470 -0.002 0.000 0.230 536 S C 1.615 176.216 174.600 0.001 0.000 0.978 536 S CA 1.189 59.389 58.200 -0.001 0.000 0.934 536 S CB -0.532 62.667 63.200 -0.001 0.000 0.766 536 S HN 0.458 nan 8.310 nan 0.000 0.533 537 T N -2.719 111.830 114.554 -0.009 0.000 3.069 537 T HA 0.576 4.925 4.350 -0.002 0.000 0.252 537 T C 1.695 176.395 174.700 0.001 0.000 1.053 537 T CA 0.263 62.359 62.100 -0.006 0.000 0.964 537 T CB 0.087 68.937 68.868 -0.030 0.000 1.005 537 T HN 0.389 nan 8.240 nan 0.000 0.532 538 A N 2.055 124.876 122.820 0.002 0.000 1.902 538 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 538 A C 2.496 180.097 177.584 0.028 0.000 1.181 538 A CA 2.106 54.149 52.037 0.011 0.000 0.623 538 A CB -1.525 17.482 19.000 0.012 0.000 0.818 538 A HN 0.506 nan 8.150 nan 0.000 0.443 539 T N 0.238 114.810 114.554 0.029 0.000 2.684 539 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 539 T C 2.225 176.951 174.700 0.043 0.000 1.036 539 T CA 1.749 63.870 62.100 0.036 0.000 1.148 539 T CB -0.464 68.423 68.868 0.032 0.000 0.863 539 T HN 0.617 nan 8.240 nan 0.000 0.436 540 A N 1.016 123.864 122.820 0.047 0.000 1.877 540 A HA 0.006 4.324 4.320 -0.002 0.000 0.216 540 A C 2.302 179.933 177.584 0.078 0.000 1.186 540 A CA 1.262 53.336 52.037 0.062 0.000 0.620 540 A CB -0.843 18.198 19.000 0.068 0.000 0.822 540 A HN 0.481 nan 8.150 nan 0.000 0.443 541 L N -0.755 120.514 121.223 0.077 0.000 2.093 541 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 541 L C 2.648 179.621 176.870 0.171 0.000 1.085 541 L CA 1.658 56.582 54.840 0.140 0.000 0.755 541 L CB -0.423 41.666 42.059 0.049 0.000 0.904 541 L HN 0.632 nan 8.230 nan 0.000 0.435 542 E N 0.211 120.467 120.200 0.094 0.000 2.077 542 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 542 E C 2.156 178.775 176.600 0.032 0.000 0.989 542 E CA 1.509 57.945 56.400 0.061 0.000 0.800 542 E CB 0.145 29.874 29.700 0.049 0.000 0.746 542 E HN 0.286 nan 8.360 nan 0.000 0.452 543 V N 0.584 120.520 119.914 0.037 0.000 2.453 543 V HA -0.192 3.926 4.120 -0.002 0.000 0.247 543 V C 2.437 178.530 176.094 -0.002 0.000 1.048 543 V CA 1.138 63.446 62.300 0.014 0.000 1.049 543 V CB -0.019 31.816 31.823 0.019 0.000 0.672 543 V HN 0.196 nan 8.190 nan 0.000 0.457 544 V N 0.513 120.446 119.914 0.031 0.000 2.287 544 V HA -0.286 3.832 4.120 -0.002 0.000 0.248 544 V C 2.673 178.689 176.094 -0.129 0.000 1.053 544 V CA 2.338 64.639 62.300 0.002 0.000 1.027 544 V CB -1.044 30.852 31.823 0.122 0.000 0.646 544 V HN 0.568 nan 8.190 nan 0.000 0.447 545 A N -1.208 121.523 122.820 -0.148 0.000 1.898 545 A HA 0.303 4.621 4.320 -0.002 0.000 0.214 545 A C 1.957 179.399 177.584 -0.237 0.000 1.183 545 A CA 1.646 53.480 52.037 -0.338 0.000 0.622 545 A CB -0.957 17.836 19.000 -0.346 0.000 0.824 545 A HN 0.986 nan 8.150 nan 0.000 0.444 546 G N -0.413 108.304 108.800 -0.138 0.000 2.634 546 G HA2 -0.451 3.508 3.960 -0.002 0.000 0.309 546 G HA3 -0.451 3.508 3.960 -0.002 0.000 0.309 546 G C 0.821 175.650 174.900 -0.117 0.000 1.265 546 G CA 0.850 45.896 45.100 -0.091 0.000 0.998 546 G HN 0.643 nan 8.290 nan 0.000 0.551 547 E N 0.557 120.730 120.200 -0.046 0.000 2.333 547 E HA -0.075 4.274 4.350 -0.002 0.000 0.198 547 E C 2.577 179.133 176.600 -0.073 0.000 1.007 547 E CA 1.008 57.427 56.400 0.031 0.000 0.845 547 E CB -0.113 29.627 29.700 0.067 0.000 0.766 547 E HN 0.525 nan 8.360 nan 0.000 0.507 548 R N -0.090 120.309 120.500 -0.168 0.000 2.237 548 R HA -0.051 4.288 4.340 -0.002 0.000 0.219 548 R C 2.219 178.353 176.300 -0.276 0.000 1.080 548 R CA 0.437 56.423 56.100 -0.191 0.000 0.995 548 R CB -0.136 30.000 30.300 -0.275 0.000 0.875 548 R HN 0.283 nan 8.270 nan 0.000 0.462 549 L N -0.281 120.666 121.223 -0.461 0.000 2.189 549 L HA -0.200 4.138 4.340 -0.002 0.000 0.214 549 L C 0.949 177.457 176.870 -0.602 0.000 1.097 549 L CA 1.333 55.802 54.840 -0.617 0.000 0.764 549 L CB -0.180 41.303 42.059 -0.959 0.000 0.900 549 L HN 0.247 nan 8.230 nan 0.000 0.436 550 Y N -2.173 118.144 120.300 0.028 0.000 2.584 550 Y HA 0.235 4.784 4.550 -0.002 0.000 0.254 550 Y C 0.532 176.477 175.900 0.075 0.000 1.177 550 Y CA -1.457 56.681 58.100 0.063 0.000 1.216 550 Y CB -0.716 37.778 38.460 0.057 0.000 1.172 550 Y HN 0.035 nan 8.280 nan 0.000 0.529 551 N N 0.584 119.333 118.700 0.082 0.000 2.453 551 N HA 0.186 4.925 4.740 -0.002 0.000 0.253 551 N C -0.569 174.941 175.510 0.001 0.000 1.252 551 N CA 0.003 53.092 53.050 0.064 0.000 0.917 551 N CB 1.133 39.644 38.487 0.041 0.000 1.117 551 N HN -0.136 nan 8.380 nan 0.000 0.442 552 V N 1.713 121.569 119.914 -0.096 0.000 2.398 552 V HA 0.304 4.423 4.120 -0.002 0.000 0.286 552 V C 0.017 175.985 176.094 -0.209 0.000 1.026 552 V CA -0.818 61.310 62.300 -0.288 0.000 0.868 552 V CB 1.672 33.026 31.823 -0.782 0.000 0.982 552 V HN 0.288 nan 8.190 nan 0.000 0.443 553 V N 6.213 126.036 119.914 -0.151 0.000 2.439 553 V HA 0.617 4.735 4.120 -0.002 0.000 0.282 553 V C 0.090 176.125 176.094 -0.098 0.000 1.039 553 V CA -0.202 62.039 62.300 -0.099 0.000 0.913 553 V CB 1.532 33.327 31.823 -0.048 0.000 0.983 553 V HN 0.782 nan 8.190 nan 0.000 0.460 554 V N 1.438 121.299 119.914 -0.088 0.000 3.160 554 V HA 0.640 4.759 4.120 -0.002 0.000 0.310 554 V C 0.731 176.792 176.094 -0.055 0.000 1.181 554 V CA -0.471 61.791 62.300 -0.064 0.000 1.047 554 V CB 2.073 33.858 31.823 -0.063 0.000 1.068 554 V HN 0.672 nan 8.190 nan 0.000 0.441 555 D N 1.181 121.550 120.400 -0.052 0.000 2.097 555 D HA 0.029 4.667 4.640 -0.002 0.000 0.197 555 D C 0.923 177.190 176.300 -0.054 0.000 0.984 555 D CA 2.014 55.981 54.000 -0.054 0.000 0.826 555 D CB -0.367 40.394 40.800 -0.065 0.000 0.973 555 D HN 1.124 nan 8.370 nan 0.000 0.460 556 T N -3.681 110.841 114.554 -0.053 0.000 2.841 556 T HA 0.317 4.665 4.350 -0.002 0.000 0.296 556 T C 0.739 175.416 174.700 -0.039 0.000 1.166 556 T CA -0.514 61.558 62.100 -0.047 0.000 1.007 556 T CB 2.235 71.076 68.868 -0.044 0.000 1.253 556 T HN 0.058 nan 8.240 nan 0.000 0.511 557 E N 0.853 121.030 120.200 -0.038 0.000 2.204 557 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 557 E C 1.680 178.274 176.600 -0.010 0.000 0.990 557 E CA 1.253 57.635 56.400 -0.031 0.000 0.821 557 E CB -0.782 28.897 29.700 -0.035 0.000 0.750 557 E HN 0.456 nan 8.360 nan 0.000 0.477 558 V N 1.692 121.604 119.914 -0.003 0.000 2.307 558 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 558 V C 2.478 178.607 176.094 0.058 0.000 1.045 558 V CA 2.147 64.459 62.300 0.020 0.000 1.024 558 V CB -0.936 30.893 31.823 0.011 0.000 0.651 558 V HN 0.322 nan 8.190 nan 0.000 0.449 559 T N 0.543 115.128 114.554 0.050 0.000 2.746 559 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 559 T C 2.095 176.866 174.700 0.118 0.000 1.039 559 T CA 1.656 63.834 62.100 0.131 0.000 1.142 559 T CB -0.457 68.436 68.868 0.041 0.000 0.866 559 T HN 0.561 nan 8.240 nan 0.000 0.444 560 A N 1.761 124.601 122.820 0.033 0.000 1.883 560 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 560 A C 2.225 179.818 177.584 0.015 0.000 1.186 560 A CA 2.174 54.212 52.037 0.001 0.000 0.624 560 A CB -0.616 18.367 19.000 -0.029 0.000 0.822 560 A HN 0.514 nan 8.150 nan 0.000 0.444 561 K N -0.131 120.283 120.400 0.023 0.000 2.057 561 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 561 K C 2.012 178.629 176.600 0.029 0.000 1.049 561 K CA 1.783 58.084 56.287 0.022 0.000 0.931 561 K CB -0.200 32.312 32.500 0.021 0.000 0.714 561 K HN 0.460 nan 8.250 nan 0.000 0.440 562 K N 0.542 120.978 120.400 0.059 0.000 2.097 562 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 562 K C 2.190 178.764 176.600 -0.043 0.000 1.049 562 K CA 1.283 57.597 56.287 0.044 0.000 0.933 562 K CB -0.104 32.490 32.500 0.157 0.000 0.717 562 K HN 0.161 nan 8.250 nan 0.000 0.442 563 L N 0.842 122.040 121.223 -0.041 0.000 2.017 563 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 563 L C 2.323 179.177 176.870 -0.028 0.000 1.073 563 L CA 1.167 55.949 54.840 -0.098 0.000 0.745 563 L CB -0.418 41.599 42.059 -0.071 0.000 0.894 563 L HN 0.179 nan 8.230 nan 0.000 0.432 564 L N -0.666 120.562 121.223 0.007 0.000 2.083 564 L HA -0.209 4.129 4.340 -0.002 0.000 0.209 564 L C 2.470 179.353 176.870 0.022 0.000 1.083 564 L CA 1.371 56.232 54.840 0.035 0.000 0.752 564 L CB -0.437 41.644 42.059 0.036 0.000 0.899 564 L HN 0.325 nan 8.230 nan 0.000 0.433 565 E N -0.142 120.061 120.200 0.005 0.000 2.122 565 E HA -0.094 4.254 4.350 -0.002 0.000 0.190 565 E C 1.369 177.961 176.600 -0.013 0.000 0.977 565 E CA 0.727 57.127 56.400 0.001 0.000 0.820 565 E CB 0.254 29.956 29.700 0.003 0.000 0.770 565 E HN 0.407 nan 8.360 nan 0.000 0.462 566 K N -0.498 119.879 120.400 -0.038 0.000 2.477 566 K HA 0.153 4.471 4.320 -0.002 0.000 0.208 566 K C 1.301 177.848 176.600 -0.088 0.000 1.117 566 K CA 0.116 56.368 56.287 -0.059 0.000 1.039 566 K CB 1.523 33.983 32.500 -0.066 0.000 0.937 566 K HN 0.012 nan 8.250 nan 0.000 0.570 567 G N 1.313 110.063 108.800 -0.082 0.000 2.985 567 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.209 567 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.209 567 G C 0.068 174.942 174.900 -0.043 0.000 1.165 567 G CA -0.102 44.949 45.100 -0.082 0.000 0.776 567 G HN 0.197 nan 8.290 nan 0.000 0.541 568 E N -0.352 119.832 120.200 -0.026 0.000 2.360 568 E HA -0.178 4.170 4.350 -0.002 0.000 0.238 568 E C 0.335 176.942 176.600 0.011 0.000 1.186 568 E CA 0.380 56.772 56.400 -0.013 0.000 0.719 568 E CB -2.138 27.541 29.700 -0.036 0.000 1.236 568 E HN 0.468 nan 8.360 nan 0.000 0.386 569 L N 0.565 121.822 121.223 0.056 0.000 2.485 569 L HA -0.006 4.332 4.340 -0.002 0.000 0.275 569 L C 2.005 178.980 176.870 0.175 0.000 1.207 569 L CA 0.848 55.775 54.840 0.146 0.000 0.855 569 L CB 0.202 42.428 42.059 0.278 0.000 1.114 569 L HN 0.193 nan 8.230 nan 0.000 0.485 570 K N 2.915 123.448 120.400 0.223 0.000 2.426 570 K HA 0.093 4.412 4.320 -0.002 0.000 0.193 570 K C 0.362 177.016 176.600 0.089 0.000 1.028 570 K CA 0.016 56.379 56.287 0.127 0.000 1.047 570 K CB 0.350 32.906 32.500 0.094 0.000 0.821 570 K HN 0.742 nan 8.250 nan 0.000 0.513 571 R N -0.575 119.989 120.500 0.107 0.000 2.762 571 R HA 0.321 4.660 4.340 -0.002 0.000 0.271 571 R C -1.464 174.798 176.300 -0.064 0.000 1.038 571 R CA -1.251 54.811 56.100 -0.064 0.000 0.906 571 R CB 0.565 30.730 30.300 -0.226 0.000 1.259 571 R HN -0.059 nan 8.270 nan 0.000 0.457 572 R N 1.082 121.519 120.500 -0.105 0.000 2.401 572 R HA 0.175 4.514 4.340 -0.002 0.000 0.299 572 R C -1.243 174.957 176.300 -0.167 0.000 1.064 572 R CA 0.168 56.240 56.100 -0.046 0.000 1.000 572 R CB 0.312 30.593 30.300 -0.032 0.000 0.973 572 R HN 0.550 nan 8.270 nan 0.000 0.438 573 Y N 1.111 121.447 120.300 0.059 0.000 2.509 573 Y HA 0.286 4.834 4.550 -0.003 0.000 0.341 573 Y C 0.168 176.077 175.900 0.014 0.000 1.038 573 Y CA -0.536 57.594 58.100 0.050 0.000 1.089 573 Y CB 2.597 41.097 38.460 0.067 0.000 1.241 573 Y HN 0.468 nan 8.280 nan 0.000 0.468 574 T N 4.492 119.146 114.554 0.168 0.000 2.758 574 T HA 0.559 4.908 4.350 -0.002 0.000 0.285 574 T C -0.429 174.298 174.700 0.045 0.000 0.981 574 T CA -0.464 61.686 62.100 0.083 0.000 0.965 574 T CB 0.076 68.983 68.868 0.066 0.000 0.927 574 T HN 0.317 nan 8.240 nan 0.000 0.448 575 I N 3.767 124.330 120.570 -0.012 0.000 2.377 575 I HA 0.452 4.620 4.170 -0.002 0.000 0.293 575 I C -0.245 175.808 176.117 -0.106 0.000 0.987 575 I CA -0.925 60.327 61.300 -0.080 0.000 1.185 575 I CB 1.760 39.704 38.000 -0.094 0.000 1.341 575 I HN 0.473 nan 8.210 nan 0.000 0.455 576 I N 8.127 128.624 120.570 -0.121 0.000 2.306 576 I HA 0.259 4.428 4.170 -0.002 0.000 0.288 576 I C -2.302 173.734 176.117 -0.135 0.000 1.036 576 I CA -1.773 59.431 61.300 -0.161 0.000 1.221 576 I CB 0.981 38.909 38.000 -0.120 0.000 1.385 576 I HN 0.226 nan 8.210 nan 0.000 0.472 577 P HA 0.237 nan 4.420 nan 0.000 0.292 577 P C 0.698 177.939 177.300 -0.099 0.000 1.326 577 P CA -0.392 62.647 63.100 -0.102 0.000 0.787 577 P CB 1.143 32.789 31.700 -0.090 0.000 0.903 578 L N 2.392 123.570 121.223 -0.075 0.000 2.127 578 L HA -0.196 4.142 4.340 -0.002 0.000 0.211 578 L C 2.099 178.935 176.870 -0.056 0.000 1.089 578 L CA 1.473 56.276 54.840 -0.061 0.000 0.757 578 L CB -0.715 41.320 42.059 -0.040 0.000 0.899 578 L HN 0.435 nan 8.230 nan 0.000 0.434 579 N N -0.815 117.852 118.700 -0.055 0.000 2.463 579 N HA -0.127 4.612 4.740 -0.002 0.000 0.181 579 N C 1.319 176.798 175.510 -0.053 0.000 1.078 579 N CA 0.799 53.821 53.050 -0.046 0.000 0.902 579 N CB 0.107 38.570 38.487 -0.041 0.000 0.970 579 N HN 0.245 nan 8.380 nan 0.000 0.451 580 K N -0.157 120.201 120.400 -0.071 0.000 2.474 580 K HA 0.209 4.528 4.320 -0.002 0.000 0.204 580 K C 0.302 176.837 176.600 -0.108 0.000 1.220 580 K CA -0.660 55.580 56.287 -0.079 0.000 0.966 580 K CB 0.406 32.857 32.500 -0.080 0.000 1.049 580 K HN 0.112 nan 8.250 nan 0.000 0.554 581 I N 2.054 122.540 120.570 -0.140 0.000 2.775 581 I HA -0.104 4.065 4.170 -0.002 0.000 0.290 581 I C -0.179 175.858 176.117 -0.134 0.000 1.203 581 I CA 0.793 61.968 61.300 -0.209 0.000 1.433 581 I CB 0.507 38.350 38.000 -0.262 0.000 1.354 581 I HN -0.036 nan 8.210 nan 0.000 0.579 582 S N 6.902 122.521 115.700 -0.133 0.000 2.381 582 S HA 0.724 5.192 4.470 -0.002 0.000 0.193 582 S C -0.394 174.207 174.600 0.003 0.000 1.287 582 S CA -0.369 57.801 58.200 -0.051 0.000 1.199 582 S CB -0.030 63.141 63.200 -0.049 0.000 1.214 582 S HN 0.936 nan 8.310 nan 0.000 0.444 583 A N 3.812 126.670 122.820 0.063 0.000 2.445 583 A HA 0.503 4.822 4.320 -0.002 0.000 0.242 583 A C 0.415 178.030 177.584 0.052 0.000 1.075 583 A CA -0.206 51.906 52.037 0.126 0.000 0.777 583 A CB 0.266 19.345 19.000 0.132 0.000 1.013 583 A HN 0.830 nan 8.150 nan 0.000 0.493 584 R N 1.658 122.182 120.500 0.040 0.000 2.593 584 R HA 0.232 4.571 4.340 -0.002 0.000 0.282 584 R C -0.839 175.450 176.300 -0.018 0.000 1.300 584 R CA -0.320 55.782 56.100 0.004 0.000 1.221 584 R CB 0.051 30.348 30.300 -0.006 0.000 1.157 584 R HN 0.734 nan 8.270 nan 0.000 0.555 585 C N 2.681 121.971 119.300 -0.017 0.000 2.656 585 C HA 0.248 4.706 4.460 -0.002 0.000 0.391 585 C C 1.316 176.269 174.990 -0.061 0.000 1.300 585 C CA -0.672 58.323 59.018 -0.039 0.000 2.302 585 C CB 0.064 27.793 27.740 -0.017 0.000 2.655 585 C HN 0.663 nan 8.230 nan 0.000 0.656 586 I N 2.691 123.192 120.570 -0.115 0.000 2.587 586 I HA 0.190 4.359 4.170 -0.002 0.000 0.284 586 I C 0.977 177.067 176.117 -0.045 0.000 1.134 586 I CA 0.381 61.598 61.300 -0.138 0.000 1.410 586 I CB 0.085 37.879 38.000 -0.344 0.000 1.392 586 I HN 0.809 nan 8.210 nan 0.000 0.545 587 A N 8.893 131.712 122.820 -0.001 0.000 2.351 587 A HA 0.369 4.688 4.320 -0.002 0.000 0.257 587 A C -1.512 176.101 177.584 0.049 0.000 1.087 587 A CA -1.206 50.845 52.037 0.024 0.000 0.798 587 A CB -0.041 18.975 19.000 0.028 0.000 1.033 587 A HN 0.555 nan 8.150 nan 0.000 0.488 588 P HA -0.177 nan 4.420 nan 0.000 0.216 588 P C 1.239 178.575 177.300 0.059 0.000 1.150 588 P CA 1.610 64.742 63.100 0.053 0.000 0.837 588 P CB 0.274 31.998 31.700 0.039 0.000 0.786 589 E N -0.591 119.639 120.200 0.050 0.000 2.110 589 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 589 E C 1.708 178.347 176.600 0.064 0.000 0.988 589 E CA 1.822 58.249 56.400 0.046 0.000 0.804 589 E CB -1.227 28.495 29.700 0.036 0.000 0.745 589 E HN 0.111 nan 8.360 nan 0.000 0.458 590 T N 1.039 115.650 114.554 0.095 0.000 2.746 590 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 590 T C 1.684 176.509 174.700 0.208 0.000 1.039 590 T CA 1.215 63.406 62.100 0.151 0.000 1.142 590 T CB -0.392 68.587 68.868 0.186 0.000 0.866 590 T HN 0.172 nan 8.240 nan 0.000 0.444 591 L N 1.491 122.858 121.223 0.240 0.000 2.046 591 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 591 L C 2.494 179.397 176.870 0.055 0.000 1.077 591 L CA 1.734 56.708 54.840 0.223 0.000 0.747 591 L CB -0.594 41.598 42.059 0.222 0.000 0.896 591 L HN 0.061 nan 8.230 nan 0.000 0.432 592 R N -0.919 119.608 120.500 0.045 0.000 2.083 592 R HA -0.150 4.188 4.340 -0.002 0.000 0.237 592 R C 2.074 178.364 176.300 -0.017 0.000 1.137 592 R CA 2.094 58.199 56.100 0.009 0.000 0.951 592 R CB -0.374 29.936 30.300 0.016 0.000 0.851 592 R HN 0.375 nan 8.270 nan 0.000 0.434 593 V N 1.012 120.922 119.914 -0.008 0.000 2.343 593 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 593 V C 2.516 178.564 176.094 -0.077 0.000 1.051 593 V CA 1.897 64.180 62.300 -0.028 0.000 1.036 593 V CB -0.765 31.055 31.823 -0.006 0.000 0.654 593 V HN 0.555 nan 8.190 nan 0.000 0.451 594 A N -0.740 122.003 122.820 -0.128 0.000 1.883 594 A HA -0.310 4.009 4.320 -0.002 0.000 0.217 594 A C 2.179 179.634 177.584 -0.215 0.000 1.186 594 A CA 2.091 53.970 52.037 -0.263 0.000 0.624 594 A CB -0.523 18.131 19.000 -0.577 0.000 0.822 594 A HN 0.628 nan 8.150 nan 0.000 0.444 595 Q N -0.495 119.206 119.800 -0.163 0.000 2.084 595 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 595 Q C 1.704 177.645 176.000 -0.098 0.000 0.978 595 Q CA 1.427 57.149 55.803 -0.134 0.000 0.844 595 Q CB -0.217 28.462 28.738 -0.097 0.000 0.898 595 Q HN 0.614 nan 8.270 nan 0.000 0.426 596 N N 0.417 119.071 118.700 -0.076 0.000 2.381 596 N HA -0.112 4.627 4.740 -0.002 0.000 0.182 596 N C 1.551 177.023 175.510 -0.063 0.000 1.025 596 N CA 0.631 53.647 53.050 -0.057 0.000 0.888 596 N CB -0.035 38.427 38.487 -0.041 0.000 0.965 596 N HN 0.151 nan 8.380 nan 0.000 0.438 597 L N 0.328 121.501 121.223 -0.082 0.000 2.068 597 L HA -0.001 4.337 4.340 -0.002 0.000 0.204 597 L C 1.665 178.485 176.870 -0.084 0.000 1.076 597 L CA 1.173 55.965 54.840 -0.081 0.000 0.753 597 L CB -0.078 41.923 42.059 -0.097 0.000 0.910 597 L HN 0.091 nan 8.230 nan 0.000 0.439 598 V N -3.636 116.215 119.914 -0.104 0.000 3.432 598 V HA 0.697 4.816 4.120 -0.002 0.000 0.298 598 V C 0.645 176.688 176.094 -0.084 0.000 1.464 598 V CA 0.069 62.312 62.300 -0.095 0.000 1.046 598 V CB -0.539 31.216 31.823 -0.113 0.000 0.887 598 V HN 0.561 nan 8.190 nan 0.000 0.441 599 G N 1.824 110.571 108.800 -0.088 0.000 2.907 599 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.686 599 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.686 599 G C -1.607 173.231 174.900 -0.104 0.000 1.115 599 G CA -0.130 44.925 45.100 -0.075 0.000 0.760 599 G HN 0.234 nan 8.290 nan 0.000 0.620 600 P HA 0.004 nan 4.420 nan 0.000 0.226 600 P C 0.811 178.015 177.300 -0.159 0.000 1.153 600 P CA 1.254 64.271 63.100 -0.138 0.000 0.777 600 P CB 0.231 31.886 31.700 -0.074 0.000 0.794 601 D N -0.432 119.933 120.400 -0.059 0.000 2.312 601 D HA -0.047 4.592 4.640 -0.002 0.000 0.211 601 D C 1.214 177.544 176.300 0.050 0.000 0.964 601 D CA 0.773 54.793 54.000 0.033 0.000 0.877 601 D CB -0.322 40.501 40.800 0.038 0.000 0.924 601 D HN 0.186 nan 8.370 nan 0.000 0.515 602 N N -0.189 118.476 118.700 -0.058 0.000 2.184 602 N HA 0.057 4.796 4.740 -0.002 0.000 0.206 602 N C -0.407 175.061 175.510 -0.069 0.000 1.151 602 N CA 0.062 53.096 53.050 -0.028 0.000 0.878 602 N CB 2.376 40.838 38.487 -0.041 0.000 1.014 602 N HN -0.010 nan 8.380 nan 0.000 0.512 603 V N 0.752 120.531 119.914 -0.225 0.000 2.777 603 V HA 0.405 4.523 4.120 -0.002 0.000 0.306 603 V C -1.857 173.990 176.094 -0.412 0.000 1.112 603 V CA -0.572 61.596 62.300 -0.220 0.000 0.917 603 V CB 1.948 33.579 31.823 -0.319 0.000 1.018 603 V HN 0.186 nan 8.190 nan 0.000 0.426 604 H N 2.983 122.137 119.070 0.139 0.000 2.930 604 H HA 0.619 5.173 4.556 -0.004 0.000 0.371 604 H C -0.624 174.893 175.328 0.314 0.000 1.169 604 H CA -0.650 55.510 56.048 0.187 0.000 1.157 604 H CB 2.192 32.016 29.762 0.104 0.000 1.789 604 H HN 0.566 nan 8.280 nan 0.000 0.547 605 V N 2.181 122.313 119.914 0.363 0.000 2.585 605 V HA 0.042 4.160 4.120 -0.002 0.000 0.296 605 V C 1.408 177.591 176.094 0.149 0.000 1.035 605 V CA 0.780 63.177 62.300 0.161 0.000 1.084 605 V CB 0.824 32.677 31.823 0.050 0.000 0.953 605 V HN 1.113 nan 8.190 nan 0.000 0.483 606 A N 4.562 127.449 122.820 0.111 0.000 1.940 606 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 606 A C 1.895 179.513 177.584 0.057 0.000 1.176 606 A CA 1.862 53.970 52.037 0.119 0.000 0.631 606 A CB -0.530 18.587 19.000 0.195 0.000 0.814 606 A HN 0.834 nan 8.150 nan 0.000 0.446 607 L N 0.102 121.384 121.223 0.098 0.000 2.127 607 L HA -0.123 4.215 4.340 -0.002 0.000 0.211 607 L C 2.274 179.180 176.870 0.060 0.000 1.089 607 L CA 2.396 57.287 54.840 0.085 0.000 0.757 607 L CB -0.533 41.602 42.059 0.125 0.000 0.899 607 L HN 0.273 nan 8.230 nan 0.000 0.434 608 S N -0.778 114.959 115.700 0.061 0.000 2.547 608 S HA 0.020 4.488 4.470 -0.002 0.000 0.235 608 S C 1.594 176.180 174.600 -0.024 0.000 0.980 608 S CA 0.759 58.985 58.200 0.045 0.000 0.941 608 S CB -0.276 62.979 63.200 0.091 0.000 0.763 608 S HN 0.464 nan 8.310 nan 0.000 0.532 609 L N 1.197 122.383 121.223 -0.061 0.000 2.607 609 L HA 0.251 4.589 4.340 -0.002 0.000 0.228 609 L C 0.174 176.961 176.870 -0.139 0.000 1.123 609 L CA -0.169 54.603 54.840 -0.112 0.000 0.890 609 L CB 0.051 42.042 42.059 -0.113 0.000 1.103 609 L HN 0.169 nan 8.230 nan 0.000 0.468 610 V N -5.028 114.807 119.914 -0.132 0.000 2.823 610 V HA 0.604 4.723 4.120 -0.002 0.000 0.312 610 V C -1.072 175.012 176.094 -0.016 0.000 1.072 610 V CA -0.916 61.313 62.300 -0.119 0.000 0.937 610 V CB 2.588 34.240 31.823 -0.284 0.000 1.013 610 V HN -0.155 nan 8.190 nan 0.000 0.430 611 D N 2.041 122.417 120.400 -0.040 0.000 2.228 611 D HA 0.769 5.408 4.640 -0.002 0.000 0.247 611 D C -1.052 175.245 176.300 -0.004 0.000 0.995 611 D CA 0.378 54.288 54.000 -0.151 0.000 0.903 611 D CB 2.070 42.791 40.800 -0.132 0.000 1.205 611 D HN 0.883 nan 8.370 nan 0.000 0.459 612 Y N -2.584 117.700 120.300 -0.025 0.000 2.687 612 Y HA 0.314 4.865 4.550 0.001 0.000 0.338 612 Y C -0.744 175.158 175.900 0.003 0.000 1.189 612 Y CA -1.347 56.750 58.100 -0.005 0.000 1.097 612 Y CB 0.603 39.069 38.460 0.009 0.000 1.342 612 Y HN -0.057 nan 8.280 nan 0.000 0.461 613 K N 2.363 122.868 120.400 0.175 0.000 2.448 613 K HA 0.139 4.458 4.320 -0.002 0.000 0.278 613 K C -2.027 174.683 176.600 0.183 0.000 1.009 613 K CA -1.153 55.197 56.287 0.104 0.000 0.995 613 K CB 0.609 33.163 32.500 0.091 0.000 0.917 613 K HN 0.429 nan 8.250 nan 0.000 0.481 614 P HA -0.243 nan 4.420 nan 0.000 0.218 614 P C 0.778 178.161 177.300 0.139 0.000 1.148 614 P CA 1.268 64.435 63.100 0.110 0.000 0.822 614 P CB 0.076 31.797 31.700 0.034 0.000 0.784 615 E N 0.184 120.443 120.200 0.098 0.000 2.333 615 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 615 E C 1.404 178.048 176.600 0.074 0.000 1.007 615 E CA 0.859 57.300 56.400 0.069 0.000 0.845 615 E CB -1.060 28.666 29.700 0.043 0.000 0.766 615 E HN 0.267 nan 8.360 nan 0.000 0.507 616 L N 0.571 121.866 121.223 0.119 0.000 2.591 616 L HA 0.038 4.377 4.340 -0.002 0.000 0.228 616 L C 2.405 179.275 176.870 -0.001 0.000 1.133 616 L CA 0.044 54.920 54.840 0.059 0.000 0.880 616 L CB -0.197 41.902 42.059 0.066 0.000 1.033 616 L HN 0.126 nan 8.230 nan 0.000 0.450 617 Q N 1.334 121.193 119.800 0.098 0.000 2.082 617 Q HA -0.262 4.076 4.340 -0.002 0.000 0.211 617 Q C 2.107 178.104 176.000 -0.005 0.000 1.002 617 Q CA 1.955 57.813 55.803 0.092 0.000 0.868 617 Q CB 0.065 28.898 28.738 0.158 0.000 0.931 617 Q HN 0.146 nan 8.270 nan 0.000 0.414 618 K N 0.103 120.507 120.400 0.007 0.000 2.097 618 K HA 0.035 4.354 4.320 -0.002 0.000 0.205 618 K C 1.119 177.720 176.600 0.002 0.000 1.050 618 K CA 0.931 57.220 56.287 0.003 0.000 0.938 618 K CB -1.039 31.456 32.500 -0.008 0.000 0.718 618 K HN 0.368 nan 8.250 nan 0.000 0.442 622 F N 2.466 122.357 119.950 -0.099 0.000 2.134 622 F HA -0.136 4.390 4.527 -0.003 0.000 0.299 622 F C 1.874 177.562 175.800 -0.187 0.000 1.097 622 F CA 1.628 59.554 58.000 -0.123 0.000 1.264 622 F CB -0.044 38.885 39.000 -0.117 0.000 1.001 622 F HN -0.119 nan 8.300 nan 0.000 0.479 623 V N -0.812 118.853 119.914 -0.415 0.000 2.407 623 V HA -0.197 3.921 4.120 -0.002 0.000 0.245 623 V C 1.614 177.219 176.094 -0.815 0.000 1.041 623 V CA 1.847 63.669 62.300 -0.796 0.000 1.040 623 V CB -0.640 30.651 31.823 -0.887 0.000 0.671 623 V HN 0.303 nan 8.190 nan 0.000 0.455 624 F N -0.151 119.682 119.950 -0.195 0.000 2.767 624 F HA 0.412 4.939 4.527 -0.000 0.000 0.323 624 F C 2.010 177.734 175.800 -0.126 0.000 1.091 624 F CA 0.449 58.363 58.000 -0.142 0.000 1.192 624 F CB -0.054 38.886 39.000 -0.099 0.000 1.056 624 F HN 0.107 nan 8.300 nan 0.000 0.571 625 G N -0.366 108.439 108.800 0.008 0.000 3.088 625 G HA2 0.050 4.009 3.960 -0.002 0.000 0.212 625 G HA3 0.050 4.009 3.960 -0.002 0.000 0.212 625 G C 1.133 175.967 174.900 -0.109 0.000 1.173 625 G CA 1.025 46.111 45.100 -0.024 0.000 0.779 625 G HN 0.317 nan 8.290 nan 0.000 0.540 626 T N -3.416 111.048 114.554 -0.151 0.000 3.091 626 T HA 0.333 4.682 4.350 -0.002 0.000 0.277 626 T C 0.322 174.891 174.700 -0.219 0.000 0.996 626 T CA -0.157 61.831 62.100 -0.187 0.000 0.897 626 T CB 0.818 69.588 68.868 -0.164 0.000 1.109 626 T HN -0.065 nan 8.240 nan 0.000 0.534 627 T N 1.749 116.175 114.554 -0.213 0.000 2.893 627 T HA 0.652 5.000 4.350 -0.002 0.000 0.293 627 T C -1.282 173.327 174.700 -0.151 0.000 1.027 627 T CA -0.509 61.500 62.100 -0.152 0.000 0.988 627 T CB 1.356 70.192 68.868 -0.054 0.000 1.043 627 T HN 0.098 nan 8.240 nan 0.000 0.461 628 F N 1.394 121.367 119.950 0.038 0.000 2.377 628 F HA 0.609 5.133 4.527 -0.004 0.000 0.328 628 F C 0.250 176.094 175.800 0.073 0.000 1.094 628 F CA -0.887 57.145 58.000 0.053 0.000 1.093 628 F CB 1.118 40.136 39.000 0.030 0.000 1.214 628 F HN 0.158 nan 8.300 nan 0.000 0.518 629 V N 2.353 122.463 119.914 0.326 0.000 2.448 629 V HA 0.411 4.529 4.120 -0.002 0.000 0.295 629 V C -0.539 175.676 176.094 0.200 0.000 1.025 629 V CA -0.752 61.682 62.300 0.224 0.000 0.859 629 V CB 1.393 33.323 31.823 0.179 0.000 0.988 629 V HN 0.846 nan 8.190 nan 0.000 0.431 630 C N 3.797 123.184 119.300 0.146 0.000 2.595 630 C HA 0.384 4.843 4.460 -0.002 0.000 0.338 630 C C 1.848 176.892 174.990 0.090 0.000 1.219 630 C CA -0.736 58.336 59.018 0.090 0.000 1.811 630 C CB 1.898 29.658 27.740 0.033 0.000 2.313 630 C HN 0.971 nan 8.230 nan 0.000 0.499 631 N N 1.544 120.283 118.700 0.065 0.000 2.244 631 N HA -0.099 4.639 4.740 -0.002 0.000 0.183 631 N C 0.065 175.607 175.510 0.054 0.000 1.016 631 N CA 1.450 54.537 53.050 0.060 0.000 0.866 631 N CB -0.394 38.121 38.487 0.046 0.000 0.980 631 N HN 0.902 nan 8.380 nan 0.000 0.430 635 N N 1.653 120.290 118.700 -0.105 0.000 2.188 635 N HA 0.005 4.743 4.740 -0.002 0.000 0.184 635 N C 1.750 177.180 175.510 -0.134 0.000 1.018 635 N CA 1.480 54.468 53.050 -0.104 0.000 0.858 635 N CB -0.155 38.288 38.487 -0.073 0.000 0.989 635 N HN 0.254 nan 8.380 nan 0.000 0.426 636 A N 1.586 124.318 122.820 -0.147 0.000 1.908 636 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 636 A C 2.148 179.565 177.584 -0.278 0.000 1.181 636 A CA 1.423 53.371 52.037 -0.148 0.000 0.627 636 A CB -0.346 18.640 19.000 -0.023 0.000 0.818 636 A HN 0.250 nan 8.150 nan 0.000 0.445 637 K N -0.304 119.796 120.400 -0.500 0.000 2.057 637 K HA -0.098 4.220 4.320 -0.002 0.000 0.206 637 K C 2.096 178.673 176.600 -0.039 0.000 1.050 637 K CA 1.459 57.540 56.287 -0.344 0.000 0.935 637 K CB -0.171 32.055 32.500 -0.457 0.000 0.715 637 K HN 0.412 nan 8.250 nan 0.000 0.439 638 K N 0.611 120.951 120.400 -0.101 0.000 2.063 638 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 638 K C 2.113 178.684 176.600 -0.048 0.000 1.048 638 K CA 1.359 57.611 56.287 -0.058 0.000 0.928 638 K CB -0.132 32.319 32.500 -0.083 0.000 0.713 638 K HN -0.054 nan 8.250 nan 0.000 0.442 639 V N 1.111 120.967 119.914 -0.097 0.000 2.283 639 V HA -0.220 3.899 4.120 -0.002 0.000 0.243 639 V C 2.334 178.381 176.094 -0.078 0.000 1.039 639 V CA 1.989 64.204 62.300 -0.142 0.000 1.016 639 V CB -0.647 31.019 31.823 -0.262 0.000 0.650 639 V HN 0.362 nan 8.190 nan 0.000 0.449 640 A N -0.574 122.209 122.820 -0.062 0.000 1.908 640 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 640 A C 1.892 179.299 177.584 -0.295 0.000 1.181 640 A CA 2.033 53.971 52.037 -0.165 0.000 0.627 640 A CB -0.655 18.197 19.000 -0.247 0.000 0.818 640 A HN 0.534 nan 8.150 nan 0.000 0.445 641 F N 0.100 120.029 119.950 -0.034 0.000 2.727 641 F HA 0.162 4.687 4.527 -0.002 0.000 0.302 641 F C 0.756 176.535 175.800 -0.036 0.000 1.097 641 F CA -0.620 57.357 58.000 -0.039 0.000 1.330 641 F CB 0.223 39.197 39.000 -0.043 0.000 1.084 641 F HN 0.143 nan 8.300 nan 0.000 0.578 642 D N 2.246 122.698 120.400 0.086 0.000 2.458 642 D HA -0.067 4.571 4.640 -0.002 0.000 0.243 642 D C 1.227 177.551 176.300 0.041 0.000 1.146 642 D CA 0.196 54.223 54.000 0.046 0.000 0.877 642 D CB 1.003 41.806 40.800 0.004 0.000 1.176 642 D HN 0.393 nan 8.370 nan 0.000 0.461 643 K N 3.470 123.895 120.400 0.042 0.000 2.281 643 K HA -0.165 4.153 4.320 -0.002 0.000 0.203 643 K C 1.378 178.000 176.600 0.037 0.000 1.046 643 K CA 0.965 57.277 56.287 0.041 0.000 0.938 643 K CB 0.042 32.564 32.500 0.036 0.000 0.737 643 K HN 0.321 nan 8.250 nan 0.000 0.458 644 R N 0.415 120.933 120.500 0.031 0.000 2.276 644 R HA 0.270 4.608 4.340 -0.002 0.000 0.196 644 R C 0.646 176.975 176.300 0.047 0.000 0.961 644 R CA 0.207 56.327 56.100 0.033 0.000 1.024 644 R CB -0.012 30.301 30.300 0.022 0.000 0.940 644 R HN 0.205 nan 8.270 nan 0.000 0.480 648 R N 1.828 122.338 120.500 0.017 0.000 2.523 648 R HA 0.259 4.597 4.340 -0.002 0.000 0.281 648 R C -0.761 175.597 176.300 0.098 0.000 0.969 648 R CA 0.884 56.995 56.100 0.017 0.000 1.093 648 R CB 0.083 30.381 30.300 -0.003 0.000 0.917 648 R HN 0.639 nan 8.270 nan 0.000 0.408 649 T N 3.721 118.357 114.554 0.138 0.000 2.916 649 T HA 0.389 4.738 4.350 -0.002 0.000 0.298 649 T C -1.103 173.732 174.700 0.224 0.000 1.031 649 T CA -0.644 61.586 62.100 0.217 0.000 0.993 649 T CB 1.958 70.953 68.868 0.212 0.000 1.045 649 T HN 0.307 nan 8.240 nan 0.000 0.454 650 V N 3.086 123.117 119.914 0.196 0.000 2.555 650 V HA 0.639 4.758 4.120 -0.002 0.000 0.302 650 V C 0.733 176.934 176.094 0.177 0.000 1.038 650 V CA -0.938 61.462 62.300 0.166 0.000 0.887 650 V CB 2.022 33.909 31.823 0.107 0.000 0.991 650 V HN 1.110 nan 8.190 nan 0.000 0.434 651 T N 1.723 116.388 114.554 0.185 0.000 2.874 651 T HA 0.458 4.806 4.350 -0.002 0.000 0.281 651 T C 1.126 175.892 174.700 0.109 0.000 0.994 651 T CA -0.522 61.673 62.100 0.157 0.000 1.015 651 T CB 0.811 69.789 68.868 0.182 0.000 1.028 651 T HN 0.365 nan 8.240 nan 0.000 0.523 652 L N 1.192 122.470 121.223 0.092 0.000 2.265 652 L HA 0.093 4.432 4.340 -0.002 0.000 0.215 652 L C 2.729 179.634 176.870 0.059 0.000 1.117 652 L CA 1.284 56.165 54.840 0.069 0.000 0.782 652 L CB -0.723 41.371 42.059 0.057 0.000 0.914 652 L HN 1.014 nan 8.230 nan 0.000 0.441 653 G N -1.306 107.534 108.800 0.067 0.000 2.813 653 G HA2 0.204 4.163 3.960 -0.002 0.000 0.209 653 G HA3 0.204 4.163 3.960 -0.002 0.000 0.209 653 G C 1.236 176.165 174.900 0.049 0.000 1.150 653 G CA 0.503 45.637 45.100 0.056 0.000 0.785 653 G HN 0.500 nan 8.290 nan 0.000 0.535 654 G N -0.295 108.538 108.800 0.055 0.000 2.141 654 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.231 654 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.231 654 G C -0.161 174.749 174.900 0.016 0.000 0.984 654 G CA 0.069 45.192 45.100 0.038 0.000 0.660 654 G HN 0.418 nan 8.290 nan 0.000 0.525 655 D N 0.027 120.443 120.400 0.026 0.000 2.264 655 D HA 0.524 5.163 4.640 -0.002 0.000 0.249 655 D C 0.380 176.618 176.300 -0.104 0.000 1.070 655 D CA 0.017 53.980 54.000 -0.062 0.000 0.912 655 D CB 2.172 42.950 40.800 -0.038 0.000 1.193 655 D HN 0.110 nan 8.370 nan 0.000 0.427 656 V N 2.303 122.040 119.914 -0.294 0.000 2.513 656 V HA 0.443 4.561 4.120 -0.002 0.000 0.299 656 V C -0.583 175.205 176.094 -0.511 0.000 1.035 656 V CA -0.730 61.436 62.300 -0.224 0.000 0.889 656 V CB 1.177 32.922 31.823 -0.129 0.000 0.988 656 V HN 0.335 nan 8.190 nan 0.000 0.440 657 F N 2.454 122.435 119.950 0.051 0.000 2.499 657 F HA 0.555 5.080 4.527 -0.003 0.000 0.333 657 F C -0.216 175.533 175.800 -0.086 0.000 1.138 657 F CA -0.535 57.507 58.000 0.070 0.000 0.945 657 F CB 1.785 40.880 39.000 0.157 0.000 1.181 657 F HN 0.400 nan 8.300 nan 0.000 0.435 658 D N 4.890 125.299 120.400 0.015 0.000 2.620 658 D HA 0.355 4.993 4.640 -0.002 0.000 0.252 658 D C -2.110 174.049 176.300 -0.236 0.000 1.207 658 D CA -2.056 51.873 54.000 -0.118 0.000 0.884 658 D CB 2.662 43.448 40.800 -0.023 0.000 1.262 658 D HN 0.147 nan 8.370 nan 0.000 0.552 659 P HA 0.024 nan 4.420 nan 0.000 0.226 659 P C -0.397 176.637 177.300 -0.444 0.000 1.153 659 P CA 0.948 63.685 63.100 -0.605 0.000 0.777 659 P CB 0.254 31.469 31.700 -0.809 0.000 0.794 660 H N 0.000 119.050 119.070 -0.033 0.000 2.539 660 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 660 H CA 0.000 56.049 56.048 0.001 0.000 1.023 660 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 660 H HN 0.000 nan 8.280 nan 0.000 0.496