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 2d4z_1_B DATA FIRST_RESID 527 DATA SEQUENCE LSWSSANKYN IQVGDIMVRD VTSIASTSTY GDLLHVLRQT KLKFFPFVDT DATA SEQUENCE PDTNTLLGSI DRTEVEGLLQ RRISAYRRQP XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXKQKGTGQ VASRFEEMLT LEEIYRWEQR EKNVVVNFET CRIDQSPFQL DATA SEQUENCE VEGTSLQKTH TLFSLLGLDR AYVTSMGKLV GVVALAEIQA AIEG 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 527 L HA 0.000 nan 4.340 nan 0.000 0.249 527 L C 0.000 176.870 176.870 -0.000 0.000 1.165 527 L CA 0.000 54.840 54.840 0.000 0.000 0.813 527 L CB 0.000 nan 42.059 nan 0.000 0.961 528 S N -0.105 115.595 115.700 0.000 0.000 2.638 528 S HA 1.055 5.525 4.470 -0.000 0.000 0.274 528 S C -0.267 174.333 174.600 -0.000 0.000 1.157 528 S CA 0.111 58.311 58.200 -0.000 0.000 0.826 528 S CB 0.670 nan 63.200 nan 0.000 1.139 528 S HN 2.567 nan 8.310 nan 0.000 0.474 529 W N -0.811 120.489 121.300 -0.000 0.000 3.052 529 W HA 0.935 5.595 4.660 -0.000 0.000 0.366 529 W C 0.172 176.691 176.519 -0.000 0.000 1.438 529 W CA -0.437 56.908 57.345 -0.000 0.000 1.266 529 W CB 0.009 nan 29.460 nan 0.000 1.720 529 W HN 1.973 nan 8.180 nan 0.000 0.657 530 S N 0.258 115.958 115.700 -0.000 0.000 2.649 530 S HA 0.855 5.325 4.470 -0.000 0.000 0.274 530 S C -0.211 174.389 174.600 -0.000 0.000 1.176 530 S CA 0.673 58.873 58.200 -0.000 0.000 0.988 530 S CB 0.743 nan 63.200 nan 0.000 1.071 530 S HN 2.497 nan 8.310 nan 0.000 0.478 531 S N 0.110 115.810 115.700 -0.000 0.000 3.047 531 S HA 1.203 5.673 4.470 -0.000 0.000 0.308 531 S C -0.032 174.567 174.600 -0.001 0.000 1.245 531 S CA 0.047 58.246 58.200 -0.000 0.000 1.109 531 S CB -0.254 nan 63.200 nan 0.000 1.417 531 S HN 2.716 nan 8.310 nan 0.000 0.555 532 A N -2.486 120.334 122.820 -0.001 0.000 2.302 532 A HA 0.835 5.155 4.320 -0.000 0.000 0.288 532 A C -0.439 177.144 177.584 -0.001 0.000 0.975 532 A CA 1.050 53.086 52.037 -0.001 0.000 0.532 532 A CB -1.293 nan 19.000 nan 0.000 1.559 532 A HN 2.827 nan 8.150 nan 0.000 0.645 533 N N -2.079 116.620 118.700 -0.002 0.000 3.227 533 N HA 1.137 5.877 4.740 -0.000 0.000 0.241 533 N C -0.525 174.983 175.510 -0.003 0.000 1.480 533 N CA 1.028 54.077 53.050 -0.002 0.000 0.886 533 N CB 0.607 nan 38.487 nan 0.000 1.406 533 N HN 2.713 nan 8.380 nan 0.000 0.514 534 K N -2.731 117.667 120.400 -0.004 0.000 2.842 534 K HA 0.814 5.134 4.320 -0.000 0.000 0.293 534 K C 0.974 177.571 176.600 -0.006 0.000 1.068 534 K CA 0.674 56.959 56.287 -0.004 0.000 0.827 534 K CB -1.049 nan 32.500 nan 0.000 1.524 534 K HN 2.222 nan 8.250 nan 0.000 0.368 535 Y N 1.019 121.315 120.300 -0.007 0.000 2.134 535 Y HA 0.170 4.720 4.550 -0.000 0.000 0.283 535 Y C 1.373 177.267 175.900 -0.010 0.000 1.108 535 Y CA 2.784 60.878 58.100 -0.010 0.000 1.096 535 Y CB -0.797 nan 38.460 nan 0.000 1.005 535 Y HN 1.564 nan 8.280 nan 0.000 0.487 536 N N -0.508 118.187 118.700 -0.009 0.000 2.771 536 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 536 N C -0.479 175.024 175.510 -0.010 0.000 1.069 536 N CA 0.723 53.768 53.050 -0.008 0.000 0.688 536 N CB -2.143 36.341 38.487 -0.005 0.000 0.928 536 N HN 0.694 nan 8.380 nan 0.000 0.551 537 I N 0.350 120.911 120.570 -0.015 0.000 2.664 537 I HA 0.279 4.449 4.170 -0.000 0.000 0.308 537 I C 0.525 176.632 176.117 -0.017 0.000 0.984 537 I CA -0.335 60.953 61.300 -0.020 0.000 1.213 537 I CB 1.433 39.414 38.000 -0.032 0.000 1.379 537 I HN 0.226 nan 8.210 nan 0.000 0.501 538 Q N 3.040 122.830 119.800 -0.016 0.000 2.435 538 Q HA 0.300 4.640 4.340 -0.000 0.000 0.282 538 Q C -1.146 174.848 176.000 -0.009 0.000 1.020 538 Q CA -0.975 54.822 55.803 -0.010 0.000 0.820 538 Q CB 2.713 31.451 28.738 0.001 0.000 1.436 538 Q HN 0.495 nan 8.270 nan 0.000 0.395 539 V N -0.371 119.542 119.914 -0.003 0.000 2.442 539 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 539 V C 0.880 176.986 176.094 0.020 0.000 0.989 539 V CA 1.414 63.718 62.300 0.007 0.000 1.123 539 V CB -0.788 31.056 31.823 0.035 0.000 1.008 539 V HN 1.126 nan 8.190 nan 0.000 0.469 540 G N 3.239 112.047 108.800 0.013 0.000 3.511 540 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 540 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 540 G C 0.222 175.127 174.900 0.008 0.000 1.001 540 G CA 0.108 45.219 45.100 0.018 0.000 0.877 540 G HN 0.603 nan 8.290 nan 0.000 0.450 541 D N 0.369 120.768 120.400 -0.002 0.000 2.388 541 D HA 0.411 5.050 4.640 -0.000 0.000 0.221 541 D C 1.274 177.565 176.300 -0.016 0.000 1.133 541 D CA 0.262 54.258 54.000 -0.008 0.000 0.831 541 D CB 1.036 41.829 40.800 -0.012 0.000 0.962 541 D HN 0.414 nan 8.370 nan 0.000 0.502 542 I N -0.665 119.896 120.570 -0.015 0.000 4.787 542 I HA 0.024 4.194 4.170 -0.000 0.000 0.309 542 I C 0.605 176.717 176.117 -0.009 0.000 1.169 542 I CA -0.066 61.218 61.300 -0.026 0.000 1.360 542 I CB -0.050 37.918 38.000 -0.054 0.000 1.591 542 I HN -0.099 nan 8.210 nan 0.000 0.480 543 M N 2.127 121.731 119.600 0.008 0.000 2.248 543 M HA 0.334 4.814 4.480 -0.000 0.000 0.345 543 M C -0.488 175.835 176.300 0.037 0.000 1.243 543 M CA 0.310 55.631 55.300 0.035 0.000 1.090 543 M CB 0.463 33.097 32.600 0.056 0.000 1.683 543 M HN -0.145 nan 8.290 nan 0.000 0.450 544 V N 5.144 125.089 119.914 0.050 0.000 2.432 544 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 544 V C 1.141 177.267 176.094 0.053 0.000 1.046 544 V CA -0.297 62.031 62.300 0.046 0.000 0.945 544 V CB 0.555 32.408 31.823 0.050 0.000 0.992 544 V HN 0.943 nan 8.190 nan 0.000 0.471 545 R N 1.708 122.232 120.500 0.039 0.000 2.275 545 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 545 R C 0.313 176.631 176.300 0.030 0.000 0.989 545 R CA 0.282 56.403 56.100 0.035 0.000 1.016 545 R CB 0.159 30.473 30.300 0.025 0.000 0.918 545 R HN 0.781 nan 8.270 nan 0.000 0.473 546 D N 0.783 121.202 120.400 0.032 0.000 2.499 546 D HA 0.094 4.734 4.640 -0.000 0.000 0.225 546 D C -0.880 175.443 176.300 0.039 0.000 1.124 546 D CA -0.284 53.733 54.000 0.028 0.000 0.938 546 D CB 0.694 41.509 40.800 0.026 0.000 1.014 546 D HN -0.246 nan 8.370 nan 0.000 0.517 547 V N 2.923 122.858 119.914 0.035 0.000 2.498 547 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 547 V C 0.878 176.998 176.094 0.044 0.000 1.048 547 V CA -0.563 61.764 62.300 0.046 0.000 0.967 547 V CB 1.509 33.347 31.823 0.025 0.000 0.988 547 V HN 0.449 nan 8.190 nan 0.000 0.473 548 T N 4.596 119.203 114.554 0.089 0.000 2.782 548 T HA 0.353 4.703 4.350 -0.000 0.000 0.298 548 T C 0.339 175.131 174.700 0.152 0.000 0.944 548 T CA -0.128 62.047 62.100 0.125 0.000 1.001 548 T CB 0.149 69.146 68.868 0.216 0.000 0.932 548 T HN 0.941 nan 8.240 nan 0.000 0.524 549 S N 3.317 119.049 115.700 0.053 0.000 2.689 549 S HA 0.798 5.268 4.470 -0.000 0.000 0.306 549 S C -0.582 174.010 174.600 -0.014 0.000 1.104 549 S CA -1.028 57.186 58.200 0.024 0.000 0.973 549 S CB 1.277 64.430 63.200 -0.079 0.000 1.121 549 S HN 0.527 nan 8.310 nan 0.000 0.523 550 I N 1.323 121.892 120.570 -0.002 0.000 2.436 550 I HA 0.620 4.790 4.170 -0.000 0.000 0.289 550 I C 0.051 176.100 176.117 -0.112 0.000 1.010 550 I CA -0.744 60.555 61.300 -0.001 0.000 1.098 550 I CB 1.688 39.735 38.000 0.078 0.000 1.266 550 I HN 0.928 nan 8.210 nan 0.000 0.434 551 A N 3.467 126.187 122.820 -0.168 0.000 2.311 551 A HA 0.492 4.812 4.320 -0.000 0.000 0.334 551 A C 0.911 178.348 177.584 -0.246 0.000 1.139 551 A CA -0.336 51.465 52.037 -0.393 0.000 0.830 551 A CB 1.187 20.037 19.000 -0.250 0.000 1.234 551 A HN 0.799 nan 8.150 nan 0.000 0.483 552 S N -0.205 115.244 115.700 -0.418 0.000 2.500 552 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 552 S C 1.161 175.894 174.600 0.222 0.000 0.989 552 S CA 1.803 60.059 58.200 0.093 0.000 0.951 552 S CB -0.761 62.473 63.200 0.057 0.000 0.759 552 S HN 1.327 nan 8.310 nan 0.000 0.523 553 T N -0.573 114.025 114.554 0.073 0.000 3.069 553 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 553 T C 0.645 175.380 174.700 0.058 0.000 1.053 553 T CA 0.015 62.150 62.100 0.059 0.000 0.964 553 T CB -0.249 68.615 68.868 -0.007 0.000 1.005 553 T HN 0.473 nan 8.240 nan 0.000 0.532 554 S N 2.033 117.800 115.700 0.112 0.000 2.632 554 S HA 0.539 5.009 4.470 -0.000 0.000 0.267 554 S C 0.493 175.092 174.600 -0.001 0.000 1.276 554 S CA -0.475 57.761 58.200 0.060 0.000 0.998 554 S CB 0.972 64.221 63.200 0.082 0.000 0.953 554 S HN 0.610 nan 8.310 nan 0.000 0.547 555 T N -1.484 113.031 114.554 -0.064 0.000 2.910 555 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 555 T C 0.339 174.919 174.700 -0.200 0.000 0.989 555 T CA -0.685 61.327 62.100 -0.147 0.000 0.968 555 T CB -0.003 68.829 68.868 -0.060 0.000 1.135 555 T HN 0.537 nan 8.240 nan 0.000 0.562 556 Y N -0.095 120.189 120.300 -0.027 0.000 2.509 556 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 556 Y C 2.626 178.537 175.900 0.018 0.000 1.133 556 Y CA 0.891 59.005 58.100 0.025 0.000 1.283 556 Y CB -0.490 38.020 38.460 0.084 0.000 1.001 556 Y HN 0.871 nan 8.280 nan 0.000 0.555 557 G N -0.356 108.484 108.800 0.067 0.000 2.408 557 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 557 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 557 G C 1.272 176.218 174.900 0.076 0.000 1.156 557 G CA 0.876 46.005 45.100 0.049 0.000 0.793 557 G HN 0.234 nan 8.290 nan 0.000 0.535 558 D N 0.746 121.162 120.400 0.027 0.000 2.097 558 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 558 D C 2.675 178.996 176.300 0.035 0.000 0.989 558 D CA 0.464 54.468 54.000 0.005 0.000 0.827 558 D CB -0.236 40.547 40.800 -0.027 0.000 0.966 558 D HN 0.257 nan 8.370 nan 0.000 0.456 559 L N 0.314 121.560 121.223 0.037 0.000 1.970 559 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 559 L C 2.707 179.623 176.870 0.077 0.000 1.071 559 L CA 0.895 55.755 54.840 0.033 0.000 0.751 559 L CB -0.660 41.441 42.059 0.071 0.000 0.889 559 L HN 0.047 nan 8.230 nan 0.000 0.432 560 L N -0.841 120.470 121.223 0.146 0.000 2.081 560 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 560 L C 2.816 179.758 176.870 0.121 0.000 1.080 560 L CA 1.258 56.188 54.840 0.149 0.000 0.754 560 L CB -0.813 41.360 42.059 0.189 0.000 0.893 560 L HN 0.422 nan 8.230 nan 0.000 0.433 561 H N 0.229 119.320 119.070 0.034 0.000 2.299 561 H HA -0.137 4.419 4.556 -0.000 0.000 0.302 561 H C 2.232 177.569 175.328 0.015 0.000 1.078 561 H CA 2.336 58.399 56.048 0.025 0.000 1.323 561 H CB -0.118 29.651 29.762 0.012 0.000 1.381 561 H HN 0.273 nan 8.280 nan 0.000 0.498 562 V N -0.084 119.959 119.914 0.215 0.000 2.332 562 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 562 V C 2.873 179.025 176.094 0.098 0.000 1.055 562 V CA 1.784 64.135 62.300 0.086 0.000 1.038 562 V CB -1.117 30.489 31.823 -0.362 0.000 0.651 562 V HN 0.255 nan 8.190 nan 0.000 0.450 563 L N -0.429 120.833 121.223 0.065 0.000 2.027 563 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 563 L C 3.168 180.091 176.870 0.088 0.000 1.074 563 L CA 2.052 56.964 54.840 0.120 0.000 0.745 563 L CB -0.623 41.496 42.059 0.100 0.000 0.898 563 L HN 0.233 nan 8.230 nan 0.000 0.433 564 R N -0.310 120.209 120.500 0.032 0.000 2.115 564 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 564 R C 1.568 177.837 176.300 -0.051 0.000 1.100 564 R CA 0.723 56.816 56.100 -0.011 0.000 0.980 564 R CB -0.014 30.264 30.300 -0.037 0.000 0.875 564 R HN 0.368 nan 8.270 nan 0.000 0.445 565 Q N 0.205 119.942 119.800 -0.104 0.000 2.220 565 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 565 Q C 0.311 176.329 176.000 0.030 0.000 0.865 565 Q CA 0.310 56.047 55.803 -0.110 0.000 0.960 565 Q CB 1.168 29.693 28.738 -0.355 0.000 1.097 565 Q HN 0.334 nan 8.270 nan 0.000 0.493 566 T N -3.882 110.725 114.554 0.089 0.000 2.787 566 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 566 T C 0.176 174.938 174.700 0.103 0.000 1.221 566 T CA -0.781 61.394 62.100 0.125 0.000 1.006 566 T CB 1.641 70.650 68.868 0.235 0.000 1.328 566 T HN -0.070 nan 8.240 nan 0.000 0.509 567 K N -0.052 120.384 120.400 0.061 0.000 2.438 567 K HA 0.361 4.681 4.320 -0.000 0.000 0.206 567 K C 0.104 176.685 176.600 -0.033 0.000 1.081 567 K CA -0.276 56.028 56.287 0.028 0.000 1.053 567 K CB 0.325 32.832 32.500 0.011 0.000 0.908 567 K HN 0.456 nan 8.250 nan 0.000 0.556 568 L N 2.016 123.179 121.223 -0.101 0.000 2.525 568 L HA -0.015 4.325 4.340 -0.000 0.000 0.278 568 L C 1.115 177.755 176.870 -0.383 0.000 1.218 568 L CA 0.404 55.029 54.840 -0.358 0.000 0.878 568 L CB 0.240 41.912 42.059 -0.646 0.000 1.127 568 L HN 0.054 nan 8.230 nan 0.000 0.492 569 K N 3.155 123.350 120.400 -0.342 0.000 2.426 569 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 569 K C -0.518 176.078 176.600 -0.008 0.000 1.028 569 K CA 0.405 56.642 56.287 -0.084 0.000 1.047 569 K CB 0.161 32.717 32.500 0.093 0.000 0.821 569 K HN 0.515 nan 8.250 nan 0.000 0.513 570 F N -2.040 117.651 119.950 -0.432 0.000 2.719 570 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 570 F C -1.399 174.049 175.800 -0.587 0.000 1.138 570 F CA -1.857 55.940 58.000 -0.339 0.000 0.943 570 F CB 0.667 39.639 39.000 -0.047 0.000 1.304 570 F HN -0.339 nan 8.300 nan 0.000 0.445 571 F N -0.045 120.099 119.950 0.324 0.000 2.593 571 F HA 0.811 5.338 4.527 -0.000 0.000 0.320 571 F C -2.707 173.223 175.800 0.217 0.000 1.060 571 F CA -2.958 55.168 58.000 0.211 0.000 0.940 571 F CB 1.743 40.813 39.000 0.117 0.000 1.268 571 F HN 0.162 nan 8.300 nan 0.000 0.475 572 P HA 0.136 nan 4.420 nan 0.000 0.281 572 P C -0.932 176.370 177.300 0.003 0.000 1.252 572 P CA -0.086 62.856 63.100 -0.264 0.000 0.778 572 P CB 0.410 31.580 31.700 -0.883 0.000 0.895 573 F N 5.216 125.103 119.950 -0.105 0.000 2.335 573 F HA 0.271 4.798 4.527 0.000 0.000 0.365 573 F C -0.404 175.291 175.800 -0.175 0.000 1.122 573 F CA -0.763 57.141 58.000 -0.161 0.000 1.151 573 F CB 0.076 38.971 39.000 -0.176 0.000 1.282 573 F HN 0.013 nan 8.300 nan 0.000 0.513 574 V N 6.086 125.586 119.914 -0.689 0.000 3.083 574 V HA 0.051 4.171 4.120 -0.000 0.000 0.306 574 V C 1.014 176.668 176.094 -0.733 0.000 1.077 574 V CA -0.175 61.777 62.300 -0.579 0.000 1.073 574 V CB 1.482 33.094 31.823 -0.353 0.000 1.081 574 V HN 0.731 nan 8.190 nan 0.000 0.474 575 D N 0.700 120.847 120.400 -0.421 0.000 2.081 575 D HA -0.062 4.578 4.640 -0.000 0.000 0.194 575 D C 0.538 176.678 176.300 -0.268 0.000 0.986 575 D CA 1.695 55.514 54.000 -0.302 0.000 0.837 575 D CB 0.198 40.889 40.800 -0.183 0.000 0.985 575 D HN 0.655 nan 8.370 nan 0.000 0.448 576 T N -1.419 113.012 114.554 -0.205 0.000 2.889 576 T HA 0.254 4.604 4.350 -0.000 0.000 0.315 576 T C -2.351 172.269 174.700 -0.134 0.000 1.291 576 T CA -0.942 61.068 62.100 -0.150 0.000 1.028 576 T CB 2.223 71.031 68.868 -0.100 0.000 1.235 576 T HN -0.126 nan 8.240 nan 0.000 0.491 577 P HA -0.063 nan 4.420 nan 0.000 0.223 577 P C 0.359 177.614 177.300 -0.075 0.000 1.144 577 P CA 1.140 64.183 63.100 -0.094 0.000 0.783 577 P CB 0.457 32.110 31.700 -0.079 0.000 0.771 578 D N -0.551 119.808 120.400 -0.069 0.000 2.214 578 D HA -0.042 4.598 4.640 -0.000 0.000 0.217 578 D C 1.890 178.157 176.300 -0.055 0.000 0.973 578 D CA 1.329 55.296 54.000 -0.054 0.000 0.880 578 D CB -0.626 40.147 40.800 -0.046 0.000 1.031 578 D HN 0.096 nan 8.370 nan 0.000 0.468 579 T N 0.809 115.325 114.554 -0.063 0.000 2.674 579 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 579 T C 0.857 175.515 174.700 -0.070 0.000 1.039 579 T CA 0.861 62.924 62.100 -0.062 0.000 1.150 579 T CB -0.032 68.796 68.868 -0.066 0.000 0.864 579 T HN 0.142 nan 8.240 nan 0.000 0.427 580 N N 0.736 119.378 118.700 -0.097 0.000 2.869 580 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 580 N C -0.911 174.533 175.510 -0.111 0.000 1.104 580 N CA 0.496 53.481 53.050 -0.108 0.000 0.760 580 N CB -1.649 36.791 38.487 -0.078 0.000 1.108 580 N HN 0.374 nan 8.380 nan 0.000 0.555 581 T N 1.659 116.142 114.554 -0.119 0.000 2.751 581 T HA 0.139 4.489 4.350 -0.000 0.000 0.290 581 T C 0.751 175.369 174.700 -0.136 0.000 0.919 581 T CA -0.370 61.667 62.100 -0.105 0.000 1.136 581 T CB 0.811 69.623 68.868 -0.094 0.000 0.875 581 T HN 0.137 nan 8.240 nan 0.000 0.532 582 L N 5.646 126.807 121.223 -0.103 0.000 2.597 582 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 582 L C 0.756 177.578 176.870 -0.079 0.000 1.157 582 L CA 0.314 55.092 54.840 -0.104 0.000 0.928 582 L CB -0.291 41.734 42.059 -0.056 0.000 1.216 582 L HN 0.678 nan 8.230 nan 0.000 0.481 583 L N 4.745 125.911 121.223 -0.094 0.000 2.554 583 L HA 0.487 4.827 4.340 -0.000 0.000 0.225 583 L C 1.132 178.040 176.870 0.062 0.000 1.104 583 L CA 0.338 55.166 54.840 -0.021 0.000 0.866 583 L CB -0.543 41.497 42.059 -0.033 0.000 1.047 583 L HN 0.856 nan 8.230 nan 0.000 0.468 584 G N -0.050 108.793 108.800 0.071 0.000 2.403 584 G HA2 0.178 4.138 3.960 -0.000 0.000 0.223 584 G HA3 0.178 4.138 3.960 -0.000 0.000 0.223 584 G C -1.366 173.631 174.900 0.162 0.000 1.287 584 G CA 0.015 45.174 45.100 0.097 0.000 0.982 584 G HN 0.127 nan 8.290 nan 0.000 0.471 585 S N -1.118 114.689 115.700 0.179 0.000 2.541 585 S HA 0.793 5.263 4.470 -0.000 0.000 0.271 585 S C -1.056 173.666 174.600 0.203 0.000 1.133 585 S CA -0.787 57.575 58.200 0.269 0.000 0.876 585 S CB 1.891 65.324 63.200 0.388 0.000 1.105 585 S HN 0.997 nan 8.310 nan 0.000 0.470 586 I N 1.813 122.551 120.570 0.279 0.000 2.474 586 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 586 I C -0.444 175.882 176.117 0.349 0.000 1.005 586 I CA -0.783 60.648 61.300 0.218 0.000 1.113 586 I CB 1.651 39.734 38.000 0.138 0.000 1.289 586 I HN 0.658 nan 8.210 nan 0.000 0.436 587 D N 4.562 125.106 120.400 0.241 0.000 2.362 587 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 587 D C 0.975 177.462 176.300 0.312 0.000 1.132 587 D CA -0.121 54.033 54.000 0.255 0.000 0.907 587 D CB 1.583 42.468 40.800 0.143 0.000 1.195 587 D HN 0.516 nan 8.370 nan 0.000 0.429 588 R N 0.314 120.999 120.500 0.307 0.000 2.073 588 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 588 R C 2.111 178.543 176.300 0.220 0.000 1.134 588 R CA 1.919 58.227 56.100 0.347 0.000 0.952 588 R CB -0.278 30.174 30.300 0.254 0.000 0.850 588 R HN 0.599 nan 8.270 nan 0.000 0.433 589 T N -1.694 112.954 114.554 0.156 0.000 2.929 589 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 589 T C 1.609 176.367 174.700 0.097 0.000 1.085 589 T CA 1.372 63.535 62.100 0.106 0.000 1.125 589 T CB -0.108 68.806 68.868 0.078 0.000 0.874 589 T HN 0.216 nan 8.240 nan 0.000 0.494 590 E N 0.825 121.096 120.200 0.118 0.000 2.112 590 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 590 E C 2.124 178.788 176.600 0.106 0.000 0.979 590 E CA 0.475 56.934 56.400 0.097 0.000 0.814 590 E CB -0.452 29.306 29.700 0.098 0.000 0.762 590 E HN 0.392 nan 8.360 nan 0.000 0.460 591 V N 1.171 121.174 119.914 0.147 0.000 2.358 591 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 591 V C 1.911 178.063 176.094 0.097 0.000 1.047 591 V CA 2.059 64.438 62.300 0.131 0.000 1.035 591 V CB -0.509 31.395 31.823 0.134 0.000 0.658 591 V HN 0.299 nan 8.190 nan 0.000 0.452 592 E N 0.593 120.853 120.200 0.099 0.000 2.118 592 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 592 E C 2.309 178.929 176.600 0.034 0.000 0.992 592 E CA 1.274 57.713 56.400 0.066 0.000 0.804 592 E CB -0.476 29.264 29.700 0.067 0.000 0.741 592 E HN 0.653 nan 8.360 nan 0.000 0.458 593 G N 1.686 110.509 108.800 0.038 0.000 2.414 593 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 593 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 593 G C 1.601 176.503 174.900 0.004 0.000 1.188 593 G CA 0.426 45.534 45.100 0.014 0.000 0.783 593 G HN 0.067 nan 8.290 nan 0.000 0.537 594 L N -0.059 121.179 121.223 0.025 0.000 1.997 594 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 594 L C 3.003 179.899 176.870 0.044 0.000 1.074 594 L CA 1.025 55.884 54.840 0.031 0.000 0.763 594 L CB -0.488 41.579 42.059 0.013 0.000 0.890 594 L HN 0.203 nan 8.230 nan 0.000 0.434 595 L N -0.931 120.325 121.223 0.055 0.000 2.042 595 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 595 L C 2.754 179.493 176.870 -0.218 0.000 1.076 595 L CA 1.395 56.226 54.840 -0.016 0.000 0.749 595 L CB -0.427 41.656 42.059 0.040 0.000 0.893 595 L HN 0.382 nan 8.230 nan 0.000 0.432 596 Q N -0.579 119.136 119.800 -0.143 0.000 2.046 596 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 596 Q C 2.352 178.243 176.000 -0.182 0.000 0.975 596 Q CA 1.283 56.982 55.803 -0.174 0.000 0.836 596 Q CB -0.128 28.553 28.738 -0.094 0.000 0.896 596 Q HN 0.415 nan 8.270 nan 0.000 0.428 597 R N 0.233 120.663 120.500 -0.117 0.000 2.105 597 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 597 R C 2.415 178.633 176.300 -0.138 0.000 1.135 597 R CA 0.970 57.012 56.100 -0.095 0.000 0.967 597 R CB -0.100 30.172 30.300 -0.047 0.000 0.861 597 R HN 0.089 nan 8.270 nan 0.000 0.442 598 R N 0.937 121.315 120.500 -0.202 0.000 2.070 598 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 598 R C 2.263 178.330 176.300 -0.388 0.000 1.138 598 R CA 1.483 57.411 56.100 -0.287 0.000 0.936 598 R CB -0.693 29.311 30.300 -0.492 0.000 0.839 598 R HN 0.230 nan 8.270 nan 0.000 0.429 599 I N 0.979 121.106 120.570 -0.739 0.000 2.113 599 I HA -0.399 3.771 4.170 -0.000 0.000 0.242 599 I C 2.456 178.359 176.117 -0.356 0.000 1.064 599 I CA 2.160 62.908 61.300 -0.921 0.000 1.320 599 I CB -0.497 36.957 38.000 -0.910 0.000 1.028 599 I HN 0.262 nan 8.210 nan 0.000 0.406 600 S N 1.207 116.764 115.700 -0.239 0.000 2.368 600 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 600 S C 2.015 176.583 174.600 -0.052 0.000 1.029 600 S CA 0.785 58.916 58.200 -0.116 0.000 0.988 600 S CB -0.634 62.507 63.200 -0.098 0.000 0.838 600 S HN 0.424 nan 8.310 nan 0.000 0.462 601 A N -0.371 122.421 122.820 -0.046 0.000 2.258 601 A HA 0.246 4.566 4.320 -0.000 0.000 0.206 601 A C 1.531 179.162 177.584 0.079 0.000 1.222 601 A CA 0.509 52.548 52.037 0.003 0.000 0.822 601 A CB -0.767 18.230 19.000 -0.005 0.000 0.804 601 A HN 0.712 nan 8.150 nan 0.000 0.483 602 Y N -0.636 119.628 120.300 -0.059 0.000 2.506 602 Y HA 0.223 4.773 4.550 -0.000 0.000 0.287 602 Y C 2.300 178.205 175.900 0.008 0.000 1.147 602 Y CA 1.307 59.410 58.100 0.004 0.000 1.241 602 Y CB -0.046 38.459 38.460 0.076 0.000 1.279 602 Y HN 0.236 nan 8.280 nan 0.000 0.527 603 R N 1.247 121.741 120.500 -0.011 0.000 2.319 603 R HA 0.317 4.657 4.340 -0.000 0.000 0.204 603 R C 1.272 177.522 176.300 -0.085 0.000 0.954 603 R CA 0.650 56.687 56.100 -0.106 0.000 1.066 603 R CB -2.171 nan 30.300 nan 0.000 0.991 603 R HN 0.399 nan 8.270 nan 0.000 0.486 604 R N 1.292 121.755 120.500 -0.061 0.000 3.491 604 R HA 0.386 4.726 4.340 -0.000 0.000 0.186 604 R C 0.866 177.132 176.300 -0.056 0.000 1.737 604 R CA 0.590 56.663 56.100 -0.046 0.000 1.218 604 R CB -1.860 nan 30.300 nan 0.000 1.301 604 R HN 0.923 nan 8.270 nan 0.000 0.703 605 Q N 0.319 120.084 119.800 -0.059 0.000 2.641 605 Q HA 0.545 4.885 4.340 -0.000 0.000 0.225 605 Q C -0.881 175.097 176.000 -0.038 0.000 1.309 605 Q CA -0.195 55.575 55.803 -0.055 0.000 0.935 605 Q CB -0.822 nan 28.738 nan 0.000 1.557 605 Q HN 1.219 nan 8.270 nan 0.000 0.563 681 Q N 0.429 120.231 119.800 0.003 0.000 2.185 681 Q HA 0.851 5.191 4.340 -0.000 0.000 0.225 681 Q C 0.740 176.742 176.000 0.004 0.000 0.983 681 Q CA -0.008 55.797 55.803 0.004 0.000 0.950 681 Q CB 0.045 nan 28.738 nan 0.000 1.176 681 Q HN 2.099 nan 8.270 nan 0.000 0.510 682 K N 0.205 120.608 120.400 0.005 0.000 2.412 682 K HA 0.552 4.872 4.320 -0.000 0.000 0.281 682 K C 0.600 177.204 176.600 0.006 0.000 1.027 682 K CA 0.133 56.424 56.287 0.006 0.000 0.989 682 K CB 0.165 nan 32.500 nan 0.000 0.935 682 K HN 1.432 nan 8.250 nan 0.000 0.475 683 G N 0.779 109.582 108.800 0.005 0.000 2.356 683 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 683 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 683 G C 0.308 175.212 174.900 0.007 0.000 1.145 683 G CA 0.522 45.625 45.100 0.006 0.000 0.850 683 G HN 1.141 nan 8.290 nan 0.000 0.487 684 T N -0.226 114.333 114.554 0.008 0.000 2.942 684 T HA 0.760 5.110 4.350 -0.000 0.000 0.289 684 T C 0.492 175.198 174.700 0.009 0.000 1.044 684 T CA -0.317 61.789 62.100 0.010 0.000 1.023 684 T CB 1.530 nan 68.868 nan 0.000 1.123 684 T HN 0.893 nan 8.240 nan 0.000 0.512 685 G N -0.226 108.580 108.800 0.009 0.000 2.353 685 G HA2 0.698 4.658 3.960 -0.000 0.000 0.284 685 G HA3 0.698 4.658 3.960 -0.000 0.000 0.284 685 G C -0.387 174.520 174.900 0.011 0.000 1.172 685 G CA 0.676 45.781 45.100 0.007 0.000 0.854 685 G HN 1.232 nan 8.290 nan 0.000 0.485 686 Q N -0.956 118.849 119.800 0.008 0.000 2.426 686 Q HA 0.700 5.040 4.340 -0.000 0.000 0.278 686 Q C -0.542 175.458 176.000 0.001 0.000 1.007 686 Q CA -0.223 55.584 55.803 0.008 0.000 0.850 686 Q CB 1.385 nan 28.738 nan 0.000 1.427 686 Q HN 2.127 nan 8.270 nan 0.000 0.391 687 V N 0.838 120.750 119.914 -0.003 0.000 2.135 687 V HA 0.681 4.801 4.120 -0.000 0.000 0.287 687 V C 1.095 177.179 176.094 -0.015 0.000 1.607 687 V CA 0.365 62.659 62.300 -0.011 0.000 1.585 687 V CB -0.244 nan 31.823 nan 0.000 1.470 687 V HN 1.700 nan 8.190 nan 0.000 0.513 688 A N 2.775 125.589 122.820 -0.010 0.000 2.849 688 A HA 0.550 4.869 4.320 -0.000 0.000 0.246 688 A C 1.325 178.900 177.584 -0.014 0.000 1.820 688 A CA 0.840 52.871 52.037 -0.011 0.000 1.512 688 A CB -1.329 nan 19.000 nan 0.000 0.884 688 A HN 1.514 nan 8.150 nan 0.000 0.626 689 S N -0.606 115.082 115.700 -0.020 0.000 2.608 689 S HA 0.653 5.123 4.470 -0.000 0.000 0.261 689 S C 1.543 176.130 174.600 -0.021 0.000 1.314 689 S CA 1.276 59.464 58.200 -0.021 0.000 0.992 689 S CB 0.224 nan 63.200 nan 0.000 0.935 689 S HN 2.214 nan 8.310 nan 0.000 0.564 690 R N -1.095 119.394 120.500 -0.019 0.000 1.177 690 R HA 0.213 4.553 4.340 -0.000 0.000 0.012 690 R C 1.437 177.729 176.300 -0.014 0.000 0.961 690 R CA 2.980 59.069 56.100 -0.018 0.000 1.988 690 R CB -2.631 nan 30.300 nan 0.000 0.116 690 R HN 2.776 nan 8.270 nan 0.000 0.732 691 F N -1.930 118.012 119.950 -0.013 0.000 0.875 691 F HA 0.499 5.026 4.527 -0.000 0.000 0.204 691 F C 0.869 176.663 175.800 -0.010 0.000 0.590 691 F CA 1.483 59.477 58.000 -0.010 0.000 2.747 691 F CB -2.212 nan 39.000 nan 0.000 3.615 691 F HN 2.175 nan 8.300 nan 0.000 0.204 692 E N -0.053 120.140 120.200 -0.011 0.000 2.068 692 E HA 0.660 5.010 4.350 -0.000 0.000 0.201 692 E C 0.949 177.545 176.600 -0.008 0.000 0.947 692 E CA 1.577 57.971 56.400 -0.010 0.000 0.909 692 E CB -0.428 nan 29.700 nan 0.000 1.015 692 E HN 2.454 nan 8.360 nan 0.000 0.484 693 E N -1.895 118.300 120.200 -0.008 0.000 2.759 693 E HA 0.645 4.995 4.350 -0.000 0.000 0.318 693 E C 0.365 176.963 176.600 -0.004 0.000 1.093 693 E CA -0.033 56.364 56.400 -0.006 0.000 0.762 693 E CB -0.732 nan 29.700 nan 0.000 1.543 693 E HN 2.003 nan 8.360 nan 0.000 0.381 694 M N 0.330 119.928 119.600 -0.004 0.000 4.006 694 M HA 0.318 4.798 4.480 -0.000 0.000 0.165 694 M C 0.715 177.015 176.300 0.001 0.000 1.528 694 M CA 1.062 56.361 55.300 -0.001 0.000 1.085 694 M CB -2.299 nan 32.600 nan 0.000 1.349 694 M HN 2.205 nan 8.290 nan 0.000 0.226 695 L N 5.827 127.048 121.223 -0.003 0.000 2.342 695 L HA 0.703 5.043 4.340 -0.000 0.000 0.285 695 L C 1.102 177.978 176.870 0.010 0.000 1.095 695 L CA -0.034 54.806 54.840 0.000 0.000 0.843 695 L CB -0.994 nan 42.059 nan 0.000 1.201 695 L HN 1.973 nan 8.230 nan 0.000 0.445 696 T N 0.372 114.940 114.554 0.023 0.000 2.855 696 T HA 0.256 4.606 4.350 -0.000 0.000 0.314 696 T C 1.210 175.939 174.700 0.049 0.000 1.077 696 T CA 0.129 62.248 62.100 0.033 0.000 1.095 696 T CB 0.786 69.678 68.868 0.039 0.000 0.987 696 T HN 0.541 nan 8.240 nan 0.000 0.546 697 L N 0.648 121.901 121.223 0.050 0.000 2.217 697 L HA 0.125 4.465 4.340 -0.000 0.000 0.211 697 L C 2.665 179.603 176.870 0.113 0.000 1.107 697 L CA 1.561 56.440 54.840 0.065 0.000 0.783 697 L CB -1.091 40.991 42.059 0.038 0.000 0.919 697 L HN 0.922 nan 8.230 nan 0.000 0.442 698 E N -0.274 119.992 120.200 0.111 0.000 2.106 698 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 698 E C 2.093 178.805 176.600 0.187 0.000 0.984 698 E CA 1.259 57.755 56.400 0.161 0.000 0.806 698 E CB -0.037 29.733 29.700 0.117 0.000 0.750 698 E HN 0.476 nan 8.360 nan 0.000 0.458 699 E N -0.209 120.078 120.200 0.144 0.000 2.077 699 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 699 E C 2.003 178.736 176.600 0.222 0.000 0.989 699 E CA 1.271 57.764 56.400 0.156 0.000 0.800 699 E CB -0.107 29.662 29.700 0.115 0.000 0.746 699 E HN 0.384 nan 8.360 nan 0.000 0.452 700 I N 0.367 121.061 120.570 0.207 0.000 2.546 700 I HA -0.230 3.940 4.170 -0.000 0.000 0.255 700 I C 2.256 178.599 176.117 0.376 0.000 1.163 700 I CA 0.520 61.978 61.300 0.265 0.000 1.457 700 I CB -0.220 37.868 38.000 0.146 0.000 1.092 700 I HN 0.213 nan 8.210 nan 0.000 0.434 701 Y N 2.338 122.729 120.300 0.152 0.000 2.163 701 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 701 Y C 2.567 178.525 175.900 0.097 0.000 1.136 701 Y CA 1.413 59.580 58.100 0.113 0.000 1.147 701 Y CB -0.267 38.235 38.460 0.070 0.000 0.987 701 Y HN -0.015 nan 8.280 nan 0.000 0.509 702 R N -0.709 119.799 120.500 0.013 0.000 2.115 702 R HA -0.203 4.137 4.340 -0.000 0.000 0.230 702 R C 2.068 178.354 176.300 -0.024 0.000 1.111 702 R CA 1.202 57.238 56.100 -0.106 0.000 0.976 702 R CB -1.784 28.520 30.300 0.007 0.000 0.870 702 R HN 0.609 nan 8.270 nan 0.000 0.445 703 W N 3.276 124.555 121.300 -0.036 0.000 2.333 703 W HA -0.254 4.406 4.660 0.000 0.000 0.316 703 W C 2.018 178.418 176.519 -0.199 0.000 1.215 703 W CA 2.133 59.409 57.345 -0.116 0.000 1.278 703 W CB -0.250 29.146 29.460 -0.107 0.000 1.154 703 W HN 0.327 nan 8.180 nan 0.000 0.486 704 E N -0.500 119.463 120.200 -0.395 0.000 2.268 704 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 704 E C 1.854 178.152 176.600 -0.503 0.000 0.995 704 E CA 1.240 57.207 56.400 -0.722 0.000 0.836 704 E CB -0.670 28.939 29.700 -0.152 0.000 0.763 704 E HN 0.346 nan 8.360 nan 0.000 0.491 705 Q N 0.524 120.097 119.800 -0.378 0.000 2.167 705 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 705 Q C 1.923 177.743 176.000 -0.300 0.000 0.970 705 Q CA 1.242 56.853 55.803 -0.319 0.000 0.855 705 Q CB -0.071 28.456 28.738 -0.351 0.000 0.911 705 Q HN 0.236 nan 8.270 nan 0.000 0.438 706 R N 0.638 120.919 120.500 -0.365 0.000 2.112 706 R HA 0.049 4.389 4.340 -0.000 0.000 0.216 706 R C 1.329 177.389 176.300 -0.399 0.000 1.080 706 R CA 0.804 56.720 56.100 -0.306 0.000 0.996 706 R CB 0.206 30.392 30.300 -0.191 0.000 0.902 706 R HN 0.289 nan 8.270 nan 0.000 0.449 707 E N 0.562 120.336 120.200 -0.709 0.000 2.548 707 E HA 0.021 4.371 4.350 -0.000 0.000 0.206 707 E C 0.838 177.153 176.600 -0.474 0.000 1.005 707 E CA -0.139 55.886 56.400 -0.625 0.000 0.951 707 E CB 0.534 29.694 29.700 -0.901 0.000 1.035 707 E HN 0.284 nan 8.360 nan 0.000 0.470 708 K N 1.241 121.383 120.400 -0.430 0.000 2.281 708 K HA -0.109 4.210 4.320 -0.000 0.000 0.203 708 K C 0.910 177.439 176.600 -0.119 0.000 1.046 708 K CA 1.184 57.320 56.287 -0.253 0.000 0.938 708 K CB 0.096 32.474 32.500 -0.203 0.000 0.737 708 K HN -0.036 nan 8.250 nan 0.000 0.458 709 N N 0.883 119.518 118.700 -0.107 0.000 2.204 709 N HA 0.078 4.818 4.740 -0.000 0.000 0.219 709 N C -0.882 174.611 175.510 -0.028 0.000 1.151 709 N CA -0.076 52.940 53.050 -0.057 0.000 0.867 709 N CB 1.179 39.633 38.487 -0.055 0.000 1.043 709 N HN -0.070 nan 8.380 nan 0.000 0.516 710 V N 2.073 121.988 119.914 0.003 0.000 2.470 710 V HA 0.092 4.212 4.120 -0.000 0.000 0.276 710 V C 0.838 176.965 176.094 0.054 0.000 1.040 710 V CA -0.434 61.904 62.300 0.063 0.000 1.008 710 V CB 1.338 33.236 31.823 0.125 0.000 0.990 710 V HN -0.108 nan 8.190 nan 0.000 0.477 711 V N 6.856 126.771 119.914 0.002 0.000 2.694 711 V HA 0.007 4.127 4.120 -0.000 0.000 0.306 711 V C 0.525 176.518 176.094 -0.169 0.000 1.054 711 V CA 0.099 62.360 62.300 -0.064 0.000 1.161 711 V CB 1.207 33.026 31.823 -0.008 0.000 0.916 711 V HN 0.628 nan 8.190 nan 0.000 0.490 712 V N 4.380 124.032 119.914 -0.438 0.000 2.811 712 V HA 0.110 4.230 4.120 -0.000 0.000 0.302 712 V C 0.557 176.370 176.094 -0.468 0.000 1.063 712 V CA -0.395 61.413 62.300 -0.821 0.000 1.088 712 V CB 1.131 32.160 31.823 -1.323 0.000 0.982 712 V HN 0.934 nan 8.190 nan 0.000 0.485 713 N N 2.775 121.268 118.700 -0.346 0.000 2.678 713 N HA 0.283 5.023 4.740 -0.000 0.000 0.231 713 N C -0.250 175.132 175.510 -0.215 0.000 1.038 713 N CA -0.444 52.522 53.050 -0.140 0.000 0.932 713 N CB -0.050 38.436 38.487 -0.001 0.000 1.176 713 N HN 0.479 nan 8.380 nan 0.000 0.511 714 F N 1.052 120.990 119.950 -0.020 0.000 2.726 714 F HA 0.141 4.668 4.527 -0.000 0.000 0.296 714 F C 1.732 177.489 175.800 -0.071 0.000 1.250 714 F CA -0.047 57.899 58.000 -0.091 0.000 1.434 714 F CB 0.089 38.959 39.000 -0.217 0.000 1.043 714 F HN 0.523 nan 8.300 nan 0.000 0.508 715 E N 0.137 120.384 120.200 0.078 0.000 2.086 715 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 715 E C 2.100 178.721 176.600 0.035 0.000 0.975 715 E CA 1.370 57.805 56.400 0.059 0.000 0.813 715 E CB 0.161 29.890 29.700 0.049 0.000 0.768 715 E HN 0.335 nan 8.360 nan 0.000 0.457 716 T N -1.579 112.988 114.554 0.022 0.000 3.129 716 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 716 T C 0.754 175.463 174.700 0.015 0.000 1.117 716 T CA -0.304 61.805 62.100 0.015 0.000 1.034 716 T CB -0.483 68.391 68.868 0.009 0.000 0.968 716 T HN 0.093 nan 8.240 nan 0.000 0.526 717 C N 2.369 121.682 119.300 0.023 0.000 2.405 717 C HA 0.611 5.071 4.460 -0.000 0.000 0.365 717 C C 0.592 175.582 174.990 -0.000 0.000 1.233 717 C CA -1.203 57.831 59.018 0.027 0.000 2.230 717 C CB 0.244 28.032 27.740 0.080 0.000 2.443 717 C HN 0.606 nan 8.230 nan 0.000 0.556 718 R N 4.320 124.817 120.500 -0.004 0.000 2.215 718 R HA 0.561 4.901 4.340 -0.000 0.000 0.336 718 R C -1.254 175.022 176.300 -0.040 0.000 0.996 718 R CA -0.500 55.589 56.100 -0.017 0.000 0.847 718 R CB 0.331 30.629 30.300 -0.003 0.000 1.127 718 R HN 0.704 nan 8.270 nan 0.000 0.465 719 I N 3.914 124.444 120.570 -0.067 0.000 2.353 719 I HA 0.160 4.330 4.170 -0.000 0.000 0.293 719 I C -0.073 176.032 176.117 -0.021 0.000 0.992 719 I CA -0.249 61.008 61.300 -0.072 0.000 1.268 719 I CB 1.524 39.462 38.000 -0.102 0.000 1.387 719 I HN 0.465 nan 8.210 nan 0.000 0.478 720 D N 5.786 126.183 120.400 -0.006 0.000 2.168 720 D HA 0.252 4.892 4.640 -0.000 0.000 0.246 720 D C -0.271 176.012 176.300 -0.030 0.000 1.050 720 D CA -0.501 53.483 54.000 -0.027 0.000 0.857 720 D CB 1.515 42.281 40.800 -0.057 0.000 1.169 720 D HN 0.309 nan 8.370 nan 0.000 0.453 721 Q N 0.784 120.555 119.800 -0.049 0.000 2.261 721 Q HA 0.234 4.574 4.340 -0.000 0.000 0.252 721 Q C -0.390 175.532 176.000 -0.131 0.000 0.915 721 Q CA -0.389 55.374 55.803 -0.068 0.000 0.915 721 Q CB 1.011 29.716 28.738 -0.055 0.000 1.204 721 Q HN 0.426 nan 8.270 nan 0.000 0.421 722 S N 3.052 118.632 115.700 -0.199 0.000 2.565 722 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 722 S C -1.938 172.447 174.600 -0.358 0.000 1.309 722 S CA -1.137 56.821 58.200 -0.405 0.000 1.043 722 S CB 0.981 63.800 63.200 -0.636 0.000 0.939 722 S HN 0.538 nan 8.310 nan 0.000 0.504 723 P HA 0.304 nan 4.420 nan 0.000 0.261 723 P C -0.579 176.727 177.300 0.010 0.000 1.352 723 P CA -0.110 62.933 63.100 -0.094 0.000 0.891 723 P CB -0.327 31.379 31.700 0.011 0.000 1.383 724 F N -2.480 117.456 119.950 -0.023 0.000 2.754 724 F HA 0.746 5.273 4.527 -0.000 0.000 0.320 724 F C -1.245 174.561 175.800 0.010 0.000 1.156 724 F CA -1.640 56.353 58.000 -0.011 0.000 0.950 724 F CB 1.143 40.127 39.000 -0.026 0.000 1.388 724 F HN -0.338 nan 8.300 nan 0.000 0.485 725 Q N 1.691 121.723 119.800 0.387 0.000 2.285 725 Q HA 0.550 4.890 4.340 -0.000 0.000 0.269 725 Q C -2.408 173.789 176.000 0.328 0.000 1.030 725 Q CA -0.790 55.173 55.803 0.266 0.000 0.788 725 Q CB 2.365 31.184 28.738 0.134 0.000 1.266 725 Q HN 0.929 nan 8.270 nan 0.000 0.438 726 L N 5.579 126.999 121.223 0.329 0.000 2.343 726 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 726 L C -1.420 175.554 176.870 0.173 0.000 0.996 726 L CA -0.613 54.371 54.840 0.240 0.000 0.831 726 L CB 1.612 43.842 42.059 0.285 0.000 1.232 726 L HN 0.590 nan 8.230 nan 0.000 0.413 727 V N 4.603 124.589 119.914 0.120 0.000 2.881 727 V HA 0.339 4.459 4.120 -0.000 0.000 0.316 727 V C 1.123 177.261 176.094 0.074 0.000 1.070 727 V CA -0.638 61.716 62.300 0.091 0.000 0.976 727 V CB 1.887 33.752 31.823 0.070 0.000 1.038 727 V HN 0.755 nan 8.190 nan 0.000 0.446 728 E N 2.675 122.912 120.200 0.062 0.000 2.065 728 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 728 E C 2.102 178.724 176.600 0.036 0.000 1.016 728 E CA 1.612 58.040 56.400 0.048 0.000 0.818 728 E CB -0.323 29.400 29.700 0.039 0.000 0.749 728 E HN 0.991 nan 8.360 nan 0.000 0.453 729 G N 1.302 110.121 108.800 0.033 0.000 2.517 729 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 729 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 729 G C 0.758 175.672 174.900 0.024 0.000 1.109 729 G CA 1.041 46.156 45.100 0.025 0.000 0.746 729 G HN 0.185 nan 8.290 nan 0.000 0.576 730 T N 1.436 116.009 114.554 0.032 0.000 2.923 730 T HA 0.296 4.646 4.350 -0.000 0.000 0.304 730 T C 0.945 175.655 174.700 0.017 0.000 1.044 730 T CA 0.461 62.579 62.100 0.029 0.000 1.141 730 T CB 0.761 69.654 68.868 0.042 0.000 1.023 730 T HN 0.466 nan 8.240 nan 0.000 0.533 731 S N 3.094 118.802 115.700 0.012 0.000 2.576 731 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 731 S C 1.275 175.872 174.600 -0.004 0.000 1.339 731 S CA -0.950 57.252 58.200 0.003 0.000 1.039 731 S CB 0.549 63.752 63.200 0.005 0.000 0.902 731 S HN 0.564 nan 8.310 nan 0.000 0.516 732 L N 1.199 122.411 121.223 -0.019 0.000 2.187 732 L HA -0.068 4.272 4.340 -0.000 0.000 0.213 732 L C 2.638 179.500 176.870 -0.013 0.000 1.100 732 L CA 1.746 56.562 54.840 -0.040 0.000 0.765 732 L CB -0.620 41.402 42.059 -0.062 0.000 0.904 732 L HN 0.907 nan 8.230 nan 0.000 0.437 733 Q N -0.374 119.432 119.800 0.010 0.000 2.137 733 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 733 Q C 2.115 178.145 176.000 0.051 0.000 0.960 733 Q CA 1.601 57.432 55.803 0.046 0.000 0.847 733 Q CB 0.036 28.792 28.738 0.030 0.000 0.915 733 Q HN 0.405 nan 8.270 nan 0.000 0.448 734 K N -1.206 119.211 120.400 0.028 0.000 2.228 734 K HA 0.011 4.331 4.320 -0.000 0.000 0.202 734 K C 1.834 178.454 176.600 0.032 0.000 1.051 734 K CA 1.341 57.641 56.287 0.023 0.000 0.960 734 K CB 0.180 32.691 32.500 0.018 0.000 0.743 734 K HN 0.158 nan 8.250 nan 0.000 0.458 735 T N -0.160 114.413 114.554 0.032 0.000 2.857 735 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 735 T C 1.554 176.291 174.700 0.062 0.000 1.048 735 T CA 1.174 63.296 62.100 0.037 0.000 1.139 735 T CB -0.225 68.620 68.868 -0.039 0.000 0.874 735 T HN 0.289 nan 8.240 nan 0.000 0.455 736 H N 1.365 120.378 119.070 -0.095 0.000 2.326 736 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 736 H C 2.251 177.587 175.328 0.013 0.000 1.081 736 H CA 1.715 57.707 56.048 -0.093 0.000 1.334 736 H CB -0.646 29.061 29.762 -0.093 0.000 1.385 736 H HN 0.151 nan 8.280 nan 0.000 0.504 737 T N 1.313 115.832 114.554 -0.058 0.000 2.788 737 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 737 T C 2.089 176.753 174.700 -0.059 0.000 1.044 737 T CA 1.193 63.222 62.100 -0.119 0.000 1.139 737 T CB -0.437 68.395 68.868 -0.060 0.000 0.867 737 T HN 0.218 nan 8.240 nan 0.000 0.454 738 L N 0.439 121.664 121.223 0.005 0.000 2.017 738 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 738 L C 1.949 178.789 176.870 -0.050 0.000 1.073 738 L CA 1.820 56.634 54.840 -0.043 0.000 0.745 738 L CB -0.897 41.121 42.059 -0.069 0.000 0.894 738 L HN 0.127 nan 8.230 nan 0.000 0.432 739 F N 0.002 119.841 119.950 -0.186 0.000 2.126 739 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 739 F C 2.672 178.397 175.800 -0.125 0.000 1.096 739 F CA 1.628 59.542 58.000 -0.143 0.000 1.255 739 F CB -1.151 37.820 39.000 -0.048 0.000 0.997 739 F HN 0.097 nan 8.300 nan 0.000 0.479 740 S N 0.268 115.980 115.700 0.021 0.000 2.356 740 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 740 S C 2.182 176.743 174.600 -0.064 0.000 1.032 740 S CA 1.171 59.328 58.200 -0.071 0.000 1.005 740 S CB -0.642 62.429 63.200 -0.214 0.000 0.867 740 S HN 0.284 nan 8.310 nan 0.000 0.449 741 L N 0.475 121.654 121.223 -0.073 0.000 2.201 741 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 741 L C 1.877 178.710 176.870 -0.061 0.000 1.105 741 L CA 0.895 55.699 54.840 -0.061 0.000 0.775 741 L CB -0.250 41.775 42.059 -0.057 0.000 0.913 741 L HN 0.274 nan 8.230 nan 0.000 0.440 742 L N -1.081 120.089 121.223 -0.088 0.000 2.556 742 L HA 0.255 4.595 4.340 -0.000 0.000 0.226 742 L C 0.947 177.763 176.870 -0.091 0.000 1.089 742 L CA 0.220 55.005 54.840 -0.091 0.000 0.864 742 L CB 0.051 42.031 42.059 -0.133 0.000 1.067 742 L HN 0.347 nan 8.230 nan 0.000 0.477 743 G N 1.876 110.626 108.800 -0.082 0.000 2.385 743 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.294 743 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.294 743 G C -0.346 174.502 174.900 -0.088 0.000 1.070 743 G CA -0.121 44.947 45.100 -0.052 0.000 1.172 743 G HN 0.170 nan 8.290 nan 0.000 0.516 744 L N -0.039 121.087 121.223 -0.161 0.000 2.334 744 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 744 L C 0.985 177.824 176.870 -0.052 0.000 1.018 744 L CA -0.972 53.696 54.840 -0.287 0.000 0.811 744 L CB 1.491 43.017 42.059 -0.889 0.000 1.271 744 L HN 0.253 nan 8.230 nan 0.000 0.443 745 D N 0.031 120.447 120.400 0.025 0.000 2.597 745 D HA 0.122 4.762 4.640 -0.000 0.000 0.261 745 D C 0.213 176.686 176.300 0.289 0.000 1.023 745 D CA 0.490 54.607 54.000 0.195 0.000 0.927 745 D CB 1.006 41.899 40.800 0.156 0.000 1.168 745 D HN 0.471 nan 8.370 nan 0.000 0.491 746 R N 0.035 120.649 120.500 0.190 0.000 2.686 746 R HA 0.763 5.103 4.340 -0.000 0.000 0.283 746 R C -0.962 175.325 176.300 -0.022 0.000 0.978 746 R CA -0.791 55.403 56.100 0.155 0.000 0.897 746 R CB 2.547 32.841 30.300 -0.011 0.000 1.192 746 R HN -0.050 nan 8.270 nan 0.000 0.457 747 A N 2.254 125.107 122.820 0.055 0.000 2.435 747 A HA 0.594 4.914 4.320 -0.000 0.000 0.304 747 A C -1.540 176.073 177.584 0.048 0.000 1.064 747 A CA -0.688 51.353 52.037 0.005 0.000 0.727 747 A CB 1.033 20.090 19.000 0.095 0.000 1.284 747 A HN 0.716 nan 8.150 nan 0.000 0.415 748 Y N 1.314 121.810 120.300 0.327 0.000 2.341 748 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 748 Y C 0.265 176.292 175.900 0.211 0.000 0.997 748 Y CA -0.865 57.366 58.100 0.218 0.000 1.149 748 Y CB 1.583 40.136 38.460 0.155 0.000 1.171 748 Y HN 0.382 nan 8.280 nan 0.000 0.494 749 V N 3.882 123.986 119.914 0.318 0.000 2.461 749 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 749 V C 0.280 176.475 176.094 0.168 0.000 1.047 749 V CA -0.527 61.904 62.300 0.218 0.000 0.955 749 V CB 0.886 32.804 31.823 0.159 0.000 0.988 749 V HN 0.909 nan 8.190 nan 0.000 0.471 750 T N 0.871 115.509 114.554 0.140 0.000 2.940 750 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 750 T C -0.059 174.681 174.700 0.065 0.000 1.045 750 T CA -0.744 61.410 62.100 0.090 0.000 1.018 750 T CB 1.874 70.789 68.868 0.078 0.000 1.151 750 T HN 0.605 nan 8.240 nan 0.000 0.529 751 S N 1.062 116.786 115.700 0.041 0.000 2.293 751 S HA 0.387 4.857 4.470 -0.000 0.000 0.154 751 S C 0.080 174.690 174.600 0.018 0.000 1.602 751 S CA -0.702 57.516 58.200 0.030 0.000 1.260 751 S CB -1.137 62.077 63.200 0.024 0.000 1.270 751 S HN 0.853 nan 8.310 nan 0.000 0.416 752 M N 2.110 121.722 119.600 0.020 0.000 2.503 752 M HA -0.197 4.283 4.480 -0.000 0.000 0.208 752 M C 0.948 177.249 176.300 0.003 0.000 0.434 752 M CA 0.986 56.292 55.300 0.011 0.000 0.551 752 M CB -2.026 30.579 32.600 0.007 0.000 2.025 752 M HN 1.136 nan 8.290 nan 0.000 0.827 753 G N -0.248 108.554 108.800 0.004 0.000 2.234 753 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 753 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 753 G C -0.046 174.842 174.900 -0.020 0.000 0.997 753 G CA 0.416 45.511 45.100 -0.009 0.000 0.623 753 G HN 0.468 nan 8.290 nan 0.000 0.514 754 K N 0.533 120.925 120.400 -0.014 0.000 2.185 754 K HA 0.647 4.967 4.320 -0.000 0.000 0.269 754 K C -0.023 176.568 176.600 -0.014 0.000 0.987 754 K CA -0.991 55.281 56.287 -0.026 0.000 0.865 754 K CB 2.382 34.867 32.500 -0.025 0.000 1.090 754 K HN 0.165 nan 8.250 nan 0.000 0.450 755 L N 3.663 124.864 121.223 -0.037 0.000 2.540 755 L HA -0.057 4.283 4.340 -0.000 0.000 0.276 755 L C 0.261 177.130 176.870 -0.001 0.000 1.212 755 L CA 0.781 55.606 54.840 -0.026 0.000 0.893 755 L CB 0.724 42.729 42.059 -0.090 0.000 1.138 755 L HN 0.625 nan 8.230 nan 0.000 0.491 756 V N 3.927 123.863 119.914 0.036 0.000 3.539 756 V HA 0.607 4.727 4.120 -0.000 0.000 0.262 756 V C 0.759 176.887 176.094 0.056 0.000 1.381 756 V CA 0.513 62.836 62.300 0.040 0.000 1.060 756 V CB 0.122 31.973 31.823 0.047 0.000 0.842 756 V HN 1.051 nan 8.190 nan 0.000 0.445 757 G N -0.527 108.328 108.800 0.092 0.000 2.322 757 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 757 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 757 G C -2.091 172.926 174.900 0.195 0.000 1.369 757 G CA -0.223 44.944 45.100 0.112 0.000 0.821 757 G HN -0.032 nan 8.290 nan 0.000 0.536 758 V N -0.490 119.537 119.914 0.188 0.000 2.735 758 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 758 V C -0.268 175.920 176.094 0.157 0.000 1.061 758 V CA -0.784 61.663 62.300 0.245 0.000 0.913 758 V CB 1.750 33.727 31.823 0.256 0.000 1.005 758 V HN 0.792 nan 8.190 nan 0.000 0.428 759 V N 2.512 122.529 119.914 0.172 0.000 2.540 759 V HA 0.871 4.991 4.120 -0.000 0.000 0.302 759 V C 0.143 176.331 176.094 0.156 0.000 1.035 759 V CA -0.561 61.808 62.300 0.114 0.000 0.873 759 V CB 1.744 33.620 31.823 0.088 0.000 0.992 759 V HN 1.054 nan 8.190 nan 0.000 0.428 760 A N 3.072 125.926 122.820 0.056 0.000 2.330 760 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 760 A C 0.569 178.136 177.584 -0.029 0.000 1.155 760 A CA -0.534 51.560 52.037 0.096 0.000 0.803 760 A CB 1.253 20.283 19.000 0.051 0.000 1.208 760 A HN 0.925 nan 8.150 nan 0.000 0.477 761 L N 3.042 124.310 121.223 0.075 0.000 2.089 761 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 761 L C 2.376 179.194 176.870 -0.087 0.000 1.079 761 L CA 3.187 57.983 54.840 -0.074 0.000 0.758 761 L CB -0.795 41.395 42.059 0.218 0.000 0.891 761 L HN 0.823 nan 8.230 nan 0.000 0.433 762 A N -0.462 122.343 122.820 -0.025 0.000 1.851 762 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 762 A C 2.119 179.657 177.584 -0.077 0.000 1.195 762 A CA 2.001 54.016 52.037 -0.037 0.000 0.622 762 A CB -0.878 18.114 19.000 -0.013 0.000 0.831 762 A HN 0.621 nan 8.150 nan 0.000 0.444 763 E N -0.291 119.864 120.200 -0.075 0.000 2.130 763 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 763 E C 1.863 178.382 176.600 -0.135 0.000 0.998 763 E CA 1.397 57.745 56.400 -0.086 0.000 0.806 763 E CB -0.373 29.287 29.700 -0.066 0.000 0.738 763 E HN 0.725 nan 8.360 nan 0.000 0.459 764 I N 0.966 121.412 120.570 -0.206 0.000 2.163 764 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 764 I C 2.499 178.448 176.117 -0.281 0.000 1.081 764 I CA 1.298 62.431 61.300 -0.278 0.000 1.353 764 I CB -0.325 37.413 38.000 -0.437 0.000 1.054 764 I HN 0.128 nan 8.210 nan 0.000 0.407 765 Q N 0.827 120.462 119.800 -0.275 0.000 2.002 765 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 765 Q C 2.475 178.369 176.000 -0.177 0.000 0.988 765 Q CA 2.005 57.648 55.803 -0.267 0.000 0.843 765 Q CB -0.462 28.175 28.738 -0.170 0.000 0.908 765 Q HN 0.575 nan 8.270 nan 0.000 0.420 766 A N 1.261 124.006 122.820 -0.125 0.000 1.917 766 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 766 A C 2.335 179.865 177.584 -0.090 0.000 1.182 766 A CA 1.915 53.898 52.037 -0.089 0.000 0.633 766 A CB -0.984 17.975 19.000 -0.067 0.000 0.819 766 A HN 0.442 nan 8.150 nan 0.000 0.448 767 A N -0.774 121.983 122.820 -0.105 0.000 1.972 767 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 767 A C 2.087 179.613 177.584 -0.097 0.000 1.169 767 A CA 1.430 53.411 52.037 -0.092 0.000 0.635 767 A CB -0.476 18.465 19.000 -0.098 0.000 0.810 767 A HN 0.518 nan 8.150 nan 0.000 0.446 768 I N -0.866 119.624 120.570 -0.134 0.000 3.111 768 I HA -0.123 4.047 4.170 -0.000 0.000 0.272 768 I C 1.600 177.660 176.117 -0.095 0.000 1.268 768 I CA 0.968 62.189 61.300 -0.131 0.000 1.467 768 I CB 0.015 37.885 38.000 -0.217 0.000 1.087 768 I HN 0.415 nan 8.210 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