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 2p5s_1_A DATA FIRST_RESID 541 DATA SEQUENCE AYKIVLAGDA AVGKSSFLMR LCKNEFRXXX XXXXXXXFQM KTLIVDGERT DATA SEQUENCE VLQLWDTAGQ ERFRSIAKSY FRKADGVLLL YDVTCEKSFL NIREWVDMIE DATA SEQUENCE DAAXXXVPIM LVGNKADIRD TAATEGQKCV PGHFGEKLAM TYGALFCETS DATA SEQUENCE AKDGSNIVEA VLHLAREVKK 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 541 A HA 0.000 nan 4.320 nan 0.000 0.244 541 A C 0.000 177.408 177.584 -0.293 0.000 1.274 541 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 541 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 542 Y N 1.431 121.731 120.300 0.001 0.000 2.326 542 Y HA 0.473 5.020 4.550 -0.005 0.000 0.337 542 Y C 0.694 176.615 175.900 0.036 0.000 1.023 542 Y CA 0.081 58.191 58.100 0.017 0.000 1.143 542 Y CB 1.542 40.016 38.460 0.023 0.000 1.183 542 Y HN 0.546 nan 8.280 nan 0.000 0.485 543 K N 4.639 125.151 120.400 0.186 0.000 2.284 543 K HA 0.372 4.689 4.320 -0.005 0.000 0.287 543 K C -1.012 175.708 176.600 0.200 0.000 1.081 543 K CA -0.187 56.215 56.287 0.191 0.000 0.910 543 K CB 0.507 33.073 32.500 0.109 0.000 1.088 543 K HN 0.436 nan 8.250 nan 0.000 0.478 544 I N 3.817 124.524 120.570 0.229 0.000 2.406 544 I HA 0.252 4.419 4.170 -0.005 0.000 0.290 544 I C -0.138 176.107 176.117 0.215 0.000 0.999 544 I CA -0.970 60.438 61.300 0.180 0.000 1.124 544 I CB 1.579 39.658 38.000 0.133 0.000 1.289 544 I HN 0.223 nan 8.210 nan 0.000 0.441 545 V N 6.996 127.022 119.914 0.186 0.000 2.427 545 V HA 0.381 4.498 4.120 -0.005 0.000 0.286 545 V C -0.026 176.151 176.094 0.140 0.000 1.034 545 V CA -0.679 61.750 62.300 0.215 0.000 0.893 545 V CB 1.977 33.977 31.823 0.295 0.000 0.982 545 V HN 0.391 nan 8.190 nan 0.000 0.452 546 L N 4.925 126.208 121.223 0.101 0.000 2.264 546 L HA 0.792 5.129 4.340 -0.005 0.000 0.289 546 L C 0.350 177.211 176.870 -0.015 0.000 1.044 546 L CA 0.548 55.374 54.840 -0.022 0.000 0.807 546 L CB 1.275 43.290 42.059 -0.074 0.000 1.192 546 L HN 0.842 nan 8.230 nan 0.000 0.425 547 A N 2.125 124.882 122.820 -0.105 0.000 2.486 547 A HA 1.032 5.350 4.320 -0.005 0.000 0.289 547 A C -0.177 177.106 177.584 -0.502 0.000 1.176 547 A CA -0.117 51.748 52.037 -0.287 0.000 0.757 547 A CB 1.715 20.654 19.000 -0.102 0.000 1.337 547 A HN 0.947 nan 8.150 nan 0.000 0.423 548 G N -0.276 107.904 108.800 -1.033 0.000 2.347 548 G HA2 0.386 4.343 3.960 -0.005 0.000 0.477 548 G HA3 0.386 4.343 3.960 -0.005 0.000 0.477 548 G C -1.563 173.048 174.900 -0.483 0.000 1.349 548 G CA -0.510 44.077 45.100 -0.856 0.000 1.000 548 G HN 0.811 nan 8.290 nan 0.000 0.605 549 D N 0.314 120.739 120.400 0.042 0.000 2.364 549 D HA 0.494 5.132 4.640 -0.005 0.000 0.236 549 D C 1.232 177.596 176.300 0.106 0.000 1.221 549 D CA 1.069 55.217 54.000 0.247 0.000 0.891 549 D CB 0.760 41.732 40.800 0.287 0.000 1.190 549 D HN 0.989 nan 8.370 nan 0.000 0.449 550 A N 0.622 123.516 122.820 0.122 0.000 2.531 550 A HA 0.416 4.733 4.320 -0.005 0.000 0.236 550 A C 1.087 178.719 177.584 0.079 0.000 1.062 550 A CA 0.550 52.634 52.037 0.077 0.000 0.760 550 A CB -0.206 18.835 19.000 0.068 0.000 0.995 550 A HN 1.186 nan 8.150 nan 0.000 0.501 551 A N 0.416 123.275 122.820 0.066 0.000 3.168 551 A HA -0.154 4.164 4.320 -0.005 0.000 0.249 551 A C 1.286 178.919 177.584 0.082 0.000 1.280 551 A CA 1.683 53.763 52.037 0.072 0.000 1.128 551 A CB -2.734 16.309 19.000 0.071 0.000 1.160 551 A HN 2.253 nan 8.150 nan 0.000 0.900 552 V N -3.628 116.331 119.914 0.076 0.000 3.235 552 V HA 0.543 4.661 4.120 -0.005 0.000 0.259 552 V C 1.823 177.959 176.094 0.070 0.000 1.133 552 V CA 1.395 63.741 62.300 0.076 0.000 1.128 552 V CB -0.038 31.826 31.823 0.068 0.000 0.757 552 V HN 2.497 nan 8.190 nan 0.000 0.469 553 G N 0.366 109.215 108.800 0.081 0.000 2.155 553 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.135 553 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.135 553 G C 0.445 175.426 174.900 0.134 0.000 1.023 553 G CA 0.222 45.396 45.100 0.123 0.000 0.688 553 G HN 0.460 nan 8.290 nan 0.000 0.499 554 K N 0.483 120.926 120.400 0.072 0.000 2.025 554 K HA -0.028 4.289 4.320 -0.005 0.000 0.207 554 K C 2.602 179.270 176.600 0.113 0.000 1.049 554 K CA 1.725 58.041 56.287 0.048 0.000 0.933 554 K CB -0.202 32.291 32.500 -0.011 0.000 0.714 554 K HN 0.321 nan 8.250 nan 0.000 0.438 555 S N 1.014 116.772 115.700 0.096 0.000 2.368 555 S HA -0.102 4.366 4.470 -0.005 0.000 0.225 555 S C 2.127 176.800 174.600 0.122 0.000 1.030 555 S CA 1.383 59.638 58.200 0.091 0.000 0.999 555 S CB -0.174 63.060 63.200 0.057 0.000 0.844 555 S HN 0.192 nan 8.310 nan 0.000 0.459 556 S N 1.255 117.048 115.700 0.154 0.000 2.382 556 S HA -0.021 4.446 4.470 -0.005 0.000 0.228 556 S C 1.474 176.207 174.600 0.221 0.000 1.027 556 S CA 0.926 59.252 58.200 0.209 0.000 0.991 556 S CB -0.463 62.930 63.200 0.322 0.000 0.823 556 S HN 0.552 nan 8.310 nan 0.000 0.469 557 F N 2.015 122.006 119.950 0.069 0.000 2.095 557 F HA -0.111 4.412 4.527 -0.006 0.000 0.298 557 F C 1.973 177.793 175.800 0.032 0.000 1.104 557 F CA 1.284 59.306 58.000 0.036 0.000 1.232 557 F CB -0.190 38.819 39.000 0.015 0.000 0.987 557 F HN 0.096 nan 8.300 nan 0.000 0.475 558 L N -0.374 121.061 121.223 0.354 0.000 2.046 558 L HA -0.270 4.067 4.340 -0.005 0.000 0.208 558 L C 2.554 179.487 176.870 0.104 0.000 1.077 558 L CA 1.709 56.681 54.840 0.220 0.000 0.747 558 L CB -0.458 41.690 42.059 0.148 0.000 0.896 558 L HN 0.345 nan 8.230 nan 0.000 0.432 559 M N -0.680 118.971 119.600 0.085 0.000 2.132 559 M HA -0.227 4.250 4.480 -0.005 0.000 0.263 559 M C 2.348 178.665 176.300 0.028 0.000 1.065 559 M CA 1.483 56.811 55.300 0.047 0.000 1.122 559 M CB -0.028 32.599 32.600 0.045 0.000 1.365 559 M HN 0.003 nan 8.290 nan 0.000 0.411 560 R N 0.626 121.138 120.500 0.021 0.000 2.081 560 R HA -0.146 4.191 4.340 -0.005 0.000 0.235 560 R C 1.870 178.119 176.300 -0.085 0.000 1.131 560 R CA 1.781 57.859 56.100 -0.037 0.000 0.960 560 R CB -1.056 29.189 30.300 -0.091 0.000 0.856 560 R HN 0.494 nan 8.270 nan 0.000 0.436 561 L N -0.649 120.513 121.223 -0.102 0.000 2.072 561 L HA -0.062 4.275 4.340 -0.005 0.000 0.205 561 L C 1.847 178.703 176.870 -0.023 0.000 1.079 561 L CA 1.781 56.570 54.840 -0.084 0.000 0.752 561 L CB -0.509 41.529 42.059 -0.036 0.000 0.906 561 L HN 0.295 nan 8.230 nan 0.000 0.436 562 C N -0.822 118.480 119.300 0.004 0.000 2.519 562 C HA 0.090 4.547 4.460 -0.005 0.000 0.281 562 C C 2.271 177.260 174.990 -0.001 0.000 1.331 562 C CA 0.276 59.300 59.018 0.009 0.000 1.725 562 C CB -0.523 27.228 27.740 0.019 0.000 2.079 562 C HN 0.435 nan 8.230 nan 0.000 0.496 563 K N 0.305 120.704 120.400 -0.002 0.000 2.402 563 K HA 0.149 4.466 4.320 -0.005 0.000 0.204 563 K C 0.235 176.832 176.600 -0.005 0.000 1.056 563 K CA -0.055 56.230 56.287 -0.005 0.000 1.069 563 K CB -0.109 32.388 32.500 -0.004 0.000 0.888 563 K HN 0.427 nan 8.250 nan 0.000 0.546 564 N N 2.569 121.263 118.700 -0.011 0.000 2.714 564 N HA -0.203 4.534 4.740 -0.005 0.000 0.252 564 N C -1.348 174.167 175.510 0.008 0.000 1.014 564 N CA 0.683 53.725 53.050 -0.013 0.000 0.735 564 N CB -0.378 38.098 38.487 -0.019 0.000 0.924 564 N HN 0.468 nan 8.380 nan 0.000 0.540 565 E N -0.347 119.870 120.200 0.029 0.000 2.408 565 E HA 0.553 4.900 4.350 -0.005 0.000 0.275 565 E C -1.293 175.388 176.600 0.136 0.000 0.935 565 E CA -0.949 55.487 56.400 0.060 0.000 0.775 565 E CB 1.477 31.194 29.700 0.027 0.000 1.277 565 E HN 0.120 nan 8.360 nan 0.000 0.455 566 F N 0.741 120.677 119.950 -0.025 0.000 2.569 566 F HA 0.601 5.125 4.527 -0.005 0.000 0.312 566 F C -1.025 174.768 175.800 -0.012 0.000 1.109 566 F CA -0.377 57.611 58.000 -0.019 0.000 0.919 566 F CB 1.785 40.770 39.000 -0.024 0.000 1.211 566 F HN 0.521 nan 8.300 nan 0.000 0.446 579 Q N 2.290 122.048 119.800 -0.069 0.000 2.301 579 Q HA 0.683 5.020 4.340 -0.005 0.000 0.267 579 Q C -1.099 174.959 176.000 0.096 0.000 1.035 579 Q CA -1.462 54.336 55.803 -0.009 0.000 0.856 579 Q CB 2.467 31.190 28.738 -0.026 0.000 1.337 579 Q HN 0.535 nan 8.270 nan 0.000 0.450 580 M N 1.745 121.399 119.600 0.090 0.000 2.363 580 M HA 0.459 4.936 4.480 -0.005 0.000 0.343 580 M C -0.636 175.694 176.300 0.049 0.000 1.165 580 M CA -0.699 54.649 55.300 0.081 0.000 1.046 580 M CB 1.073 33.727 32.600 0.090 0.000 1.648 580 M HN 0.332 nan 8.290 nan 0.000 0.452 581 K N 1.367 121.796 120.400 0.049 0.000 2.535 581 K HA 0.481 4.798 4.320 -0.005 0.000 0.250 581 K C -1.405 175.221 176.600 0.043 0.000 0.948 581 K CA -0.146 56.167 56.287 0.043 0.000 0.796 581 K CB 1.345 33.876 32.500 0.052 0.000 1.216 581 K HN 0.669 nan 8.250 nan 0.000 0.432 582 T N 5.035 119.608 114.554 0.032 0.000 2.744 582 T HA 0.472 4.819 4.350 -0.005 0.000 0.291 582 T C -0.188 174.526 174.700 0.024 0.000 0.957 582 T CA -0.558 61.560 62.100 0.031 0.000 1.002 582 T CB 0.136 69.018 68.868 0.023 0.000 0.919 582 T HN 0.345 nan 8.240 nan 0.000 0.468 583 L N 3.394 124.633 121.223 0.027 0.000 2.331 583 L HA 0.565 4.902 4.340 -0.005 0.000 0.275 583 L C -0.269 176.607 176.870 0.009 0.000 1.022 583 L CA -1.371 53.476 54.840 0.012 0.000 0.812 583 L CB 1.307 43.370 42.059 0.007 0.000 1.257 583 L HN 0.377 nan 8.230 nan 0.000 0.435 584 I N 3.465 124.033 120.570 -0.003 0.000 2.291 584 I HA 0.213 4.380 4.170 -0.005 0.000 0.290 584 I C -0.059 176.049 176.117 -0.016 0.000 1.050 584 I CA -0.332 60.965 61.300 -0.005 0.000 1.245 584 I CB 1.043 39.038 38.000 -0.008 0.000 1.405 584 I HN 0.160 nan 8.210 nan 0.000 0.478 585 V N 7.035 126.941 119.914 -0.013 0.000 2.347 585 V HA 0.342 4.459 4.120 -0.005 0.000 0.280 585 V C 0.293 176.376 176.094 -0.018 0.000 1.021 585 V CA -0.507 61.776 62.300 -0.027 0.000 0.847 585 V CB 1.011 32.812 31.823 -0.038 0.000 0.990 585 V HN 0.762 nan 8.190 nan 0.000 0.444 586 D N 4.407 124.793 120.400 -0.023 0.000 3.608 586 D HA -0.268 4.369 4.640 -0.005 0.000 0.152 586 D C 1.658 177.955 176.300 -0.006 0.000 0.971 586 D CA 1.884 55.876 54.000 -0.013 0.000 1.072 586 D CB -1.060 39.735 40.800 -0.009 0.000 0.507 586 D HN 0.705 nan 8.370 nan 0.000 0.520 587 G N 0.634 109.434 108.800 0.000 0.000 2.446 587 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.217 587 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.217 587 G C 0.333 175.237 174.900 0.007 0.000 1.168 587 G CA 1.540 46.642 45.100 0.004 0.000 0.771 587 G HN 0.502 nan 8.290 nan 0.000 0.551 588 E N -0.696 119.511 120.200 0.012 0.000 2.242 588 E HA 0.495 4.842 4.350 -0.005 0.000 0.275 588 E C -0.021 176.593 176.600 0.023 0.000 1.002 588 E CA -0.783 55.629 56.400 0.021 0.000 0.841 588 E CB 1.221 30.941 29.700 0.033 0.000 1.109 588 E HN 0.030 nan 8.360 nan 0.000 0.394 589 R N 1.390 121.906 120.500 0.026 0.000 2.484 589 R HA 0.210 4.547 4.340 -0.005 0.000 0.293 589 R C -0.676 175.656 176.300 0.054 0.000 1.023 589 R CA 0.116 56.234 56.100 0.031 0.000 1.037 589 R CB -0.516 29.799 30.300 0.025 0.000 0.951 589 R HN 0.607 nan 8.270 nan 0.000 0.418 590 T N 3.883 118.474 114.554 0.063 0.000 2.881 590 T HA 0.382 4.729 4.350 -0.005 0.000 0.291 590 T C -0.725 174.041 174.700 0.111 0.000 0.990 590 T CA -0.539 61.629 62.100 0.113 0.000 0.976 590 T CB 1.577 70.498 68.868 0.088 0.000 0.970 590 T HN 0.442 nan 8.240 nan 0.000 0.438 591 V N 5.134 125.128 119.914 0.133 0.000 2.427 591 V HA 0.496 4.613 4.120 -0.005 0.000 0.286 591 V C -0.115 176.064 176.094 0.141 0.000 1.034 591 V CA -0.793 61.565 62.300 0.095 0.000 0.893 591 V CB 1.241 33.090 31.823 0.044 0.000 0.982 591 V HN 0.710 nan 8.190 nan 0.000 0.452 592 L N 4.494 125.782 121.223 0.109 0.000 2.325 592 L HA 0.595 4.932 4.340 -0.005 0.000 0.278 592 L C -0.177 176.726 176.870 0.054 0.000 1.023 592 L CA -0.439 54.471 54.840 0.118 0.000 0.811 592 L CB 1.813 43.936 42.059 0.108 0.000 1.249 592 L HN 0.647 nan 8.230 nan 0.000 0.431 593 Q N 3.496 123.315 119.800 0.032 0.000 2.368 593 Q HA 0.486 4.823 4.340 -0.005 0.000 0.263 593 Q C -1.621 174.368 176.000 -0.019 0.000 1.009 593 Q CA -0.607 55.147 55.803 -0.082 0.000 0.818 593 Q CB 1.397 29.986 28.738 -0.248 0.000 1.239 593 Q HN 0.581 nan 8.270 nan 0.000 0.464 594 L N 4.786 125.979 121.223 -0.051 0.000 2.262 594 L HA 0.454 4.791 4.340 -0.005 0.000 0.288 594 L C -1.048 175.762 176.870 -0.101 0.000 1.035 594 L CA -0.523 54.325 54.840 0.013 0.000 0.820 594 L CB 0.541 42.632 42.059 0.053 0.000 1.204 594 L HN 0.588 nan 8.230 nan 0.000 0.424 595 W N 2.912 124.205 121.300 -0.010 0.000 2.449 595 W HA 0.466 5.126 4.660 0.001 0.000 0.331 595 W C -0.005 176.504 176.519 -0.018 0.000 1.119 595 W CA -0.404 56.890 57.345 -0.086 0.000 1.240 595 W CB 1.104 30.341 29.460 -0.371 0.000 1.251 595 W HN 0.425 nan 8.180 nan 0.000 0.576 596 D N -0.445 120.112 120.400 0.262 0.000 2.581 596 D HA 0.209 4.847 4.640 -0.005 0.000 0.232 596 D C 0.230 176.723 176.300 0.323 0.000 1.143 596 D CA -0.729 53.406 54.000 0.224 0.000 0.881 596 D CB 1.675 42.546 40.800 0.118 0.000 1.500 596 D HN 0.359 nan 8.370 nan 0.000 0.458 597 T N -2.624 112.054 114.554 0.207 0.000 3.206 597 T HA 0.448 4.796 4.350 -0.005 0.000 0.253 597 T C 0.807 175.562 174.700 0.092 0.000 1.042 597 T CA -0.290 61.901 62.100 0.151 0.000 0.931 597 T CB -0.309 68.562 68.868 0.004 0.000 1.029 597 T HN 0.623 nan 8.240 nan 0.000 0.564 598 A N 0.390 123.266 122.820 0.094 0.000 2.477 598 A HA 0.583 4.901 4.320 -0.005 0.000 0.246 598 A C 1.719 179.355 177.584 0.087 0.000 1.078 598 A CA 0.223 52.301 52.037 0.068 0.000 0.770 598 A CB -0.855 18.181 19.000 0.060 0.000 1.011 598 A HN 1.374 nan 8.150 nan 0.000 0.494 599 G N 1.077 109.920 108.800 0.071 0.000 2.304 599 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.252 599 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.252 599 G C 0.516 175.480 174.900 0.106 0.000 1.014 599 G CA 0.812 45.962 45.100 0.083 0.000 0.619 599 G HN 0.850 nan 8.290 nan 0.000 0.525 600 Q N -0.471 119.399 119.800 0.116 0.000 2.110 600 Q HA 0.323 4.660 4.340 -0.005 0.000 0.232 600 Q C 1.304 177.340 176.000 0.060 0.000 0.810 600 Q CA 0.058 55.968 55.803 0.177 0.000 1.083 600 Q CB 0.645 29.535 28.738 0.254 0.000 1.193 600 Q HN 0.534 nan 8.270 nan 0.000 0.471 601 E N 1.177 121.396 120.200 0.032 0.000 2.204 601 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 601 E C 1.770 178.442 176.600 0.121 0.000 0.990 601 E CA 1.045 57.541 56.400 0.160 0.000 0.821 601 E CB 0.038 29.858 29.700 0.199 0.000 0.750 601 E HN 0.318 nan 8.360 nan 0.000 0.477 602 R N 0.198 120.583 120.500 -0.192 0.000 2.276 602 R HA 0.003 4.340 4.340 -0.005 0.000 0.203 602 R C -0.179 175.874 176.300 -0.412 0.000 1.017 602 R CA 0.350 56.245 56.100 -0.342 0.000 1.010 602 R CB -0.198 29.817 30.300 -0.476 0.000 0.900 602 R HN 0.013 nan 8.270 nan 0.000 0.469 603 F N 2.369 122.330 119.950 0.018 0.000 2.423 603 F HA 0.399 4.923 4.527 -0.005 0.000 0.356 603 F C 1.331 177.103 175.800 -0.045 0.000 1.170 603 F CA -1.189 56.794 58.000 -0.028 0.000 1.163 603 F CB 0.849 39.818 39.000 -0.052 0.000 1.318 603 F HN -0.180 nan 8.300 nan 0.000 0.569 604 R N 0.391 120.949 120.500 0.097 0.000 2.105 604 R HA -0.131 4.207 4.340 -0.005 0.000 0.239 604 R C 1.973 178.278 176.300 0.009 0.000 1.135 604 R CA 1.526 57.644 56.100 0.029 0.000 0.967 604 R CB -0.196 30.096 30.300 -0.013 0.000 0.861 604 R HN 0.455 nan 8.270 nan 0.000 0.442 605 S N 0.474 116.186 115.700 0.019 0.000 2.423 605 S HA -0.016 4.451 4.470 -0.005 0.000 0.231 605 S C 1.838 176.372 174.600 -0.109 0.000 1.014 605 S CA 0.671 58.852 58.200 -0.032 0.000 0.965 605 S CB 0.004 63.190 63.200 -0.024 0.000 0.785 605 S HN 0.186 nan 8.310 nan 0.000 0.495 606 I N 1.659 122.145 120.570 -0.140 0.000 2.235 606 I HA -0.037 4.130 4.170 -0.005 0.000 0.241 606 I C 2.798 178.540 176.117 -0.625 0.000 1.085 606 I CA 1.058 62.143 61.300 -0.359 0.000 1.378 606 I CB -1.747 36.072 38.000 -0.303 0.000 1.076 606 I HN 0.216 nan 8.210 nan 0.000 0.415 607 A N 1.498 124.045 122.820 -0.456 0.000 1.884 607 A HA -0.278 4.039 4.320 -0.005 0.000 0.219 607 A C 2.361 179.463 177.584 -0.804 0.000 1.197 607 A CA 2.178 53.840 52.037 -0.625 0.000 0.637 607 A CB -0.759 18.148 19.000 -0.154 0.000 0.827 607 A HN 0.370 nan 8.150 nan 0.000 0.450 608 K N -0.637 119.578 120.400 -0.308 0.000 2.063 608 K HA -0.155 4.162 4.320 -0.005 0.000 0.208 608 K C 2.513 179.070 176.600 -0.070 0.000 1.048 608 K CA 1.514 57.761 56.287 -0.066 0.000 0.928 608 K CB -0.266 32.246 32.500 0.020 0.000 0.713 608 K HN 0.513 nan 8.250 nan 0.000 0.442 609 S N 0.053 115.673 115.700 -0.133 0.000 2.356 609 S HA -0.157 4.310 4.470 -0.005 0.000 0.223 609 S C 1.907 176.514 174.600 0.012 0.000 1.032 609 S CA 0.960 59.125 58.200 -0.058 0.000 1.005 609 S CB -0.261 62.896 63.200 -0.072 0.000 0.867 609 S HN 0.238 nan 8.310 nan 0.000 0.449 610 Y N 1.096 121.217 120.300 -0.299 0.000 2.165 610 Y HA -0.069 4.479 4.550 -0.003 0.000 0.286 610 Y C 2.193 178.001 175.900 -0.153 0.000 1.155 610 Y CA 0.547 58.442 58.100 -0.341 0.000 1.164 610 Y CB -1.367 36.868 38.460 -0.376 0.000 0.978 610 Y HN 0.317 nan 8.280 nan 0.000 0.513 611 F N -0.206 119.818 119.950 0.124 0.000 2.216 611 F HA -0.141 4.383 4.527 -0.005 0.000 0.300 611 F C 2.321 178.134 175.800 0.022 0.000 1.085 611 F CA 0.815 58.853 58.000 0.064 0.000 1.326 611 F CB -1.043 37.999 39.000 0.070 0.000 1.027 611 F HN -0.007 nan 8.300 nan 0.000 0.497 612 R N 0.711 121.312 120.500 0.168 0.000 2.075 612 R HA -0.161 4.176 4.340 -0.005 0.000 0.232 612 R C 2.022 178.340 176.300 0.029 0.000 1.126 612 R CA 1.703 57.850 56.100 0.079 0.000 0.963 612 R CB -0.399 29.925 30.300 0.039 0.000 0.858 612 R HN 0.350 nan 8.270 nan 0.000 0.435 613 K N 0.217 120.603 120.400 -0.023 0.000 2.426 613 K HA 0.198 4.515 4.320 -0.005 0.000 0.193 613 K C 0.374 176.939 176.600 -0.058 0.000 1.028 613 K CA 0.434 56.671 56.287 -0.085 0.000 1.047 613 K CB 0.459 32.830 32.500 -0.215 0.000 0.821 613 K HN -0.043 nan 8.250 nan 0.000 0.513 614 A N 1.705 124.531 122.820 0.010 0.000 2.440 614 A HA 0.068 4.385 4.320 -0.005 0.000 0.251 614 A C 0.115 177.745 177.584 0.075 0.000 1.089 614 A CA -0.401 51.672 52.037 0.060 0.000 0.779 614 A CB 0.295 19.385 19.000 0.150 0.000 1.022 614 A HN 0.292 nan 8.150 nan 0.000 0.492 615 D N 1.485 121.945 120.400 0.100 0.000 2.249 615 D HA 0.161 4.799 4.640 -0.005 0.000 0.205 615 D C 0.883 177.240 176.300 0.095 0.000 0.962 615 D CA 1.713 55.789 54.000 0.126 0.000 0.860 615 D CB 0.370 41.309 40.800 0.233 0.000 0.955 615 D HN 0.719 nan 8.370 nan 0.000 0.505 616 G N -0.450 108.405 108.800 0.091 0.000 2.698 616 G HA2 0.479 4.436 3.960 -0.005 0.000 0.293 616 G HA3 0.479 4.436 3.960 -0.005 0.000 0.293 616 G C -1.611 173.332 174.900 0.072 0.000 1.437 616 G CA -0.434 44.702 45.100 0.061 0.000 0.852 616 G HN -0.074 nan 8.290 nan 0.000 0.499 617 V N 1.158 121.095 119.914 0.039 0.000 2.487 617 V HA 0.480 4.597 4.120 -0.005 0.000 0.298 617 V C -0.201 175.891 176.094 -0.003 0.000 1.028 617 V CA -0.634 61.686 62.300 0.034 0.000 0.860 617 V CB 1.597 33.404 31.823 -0.026 0.000 0.991 617 V HN 0.628 nan 8.190 nan 0.000 0.427 618 L N 5.611 126.816 121.223 -0.029 0.000 2.255 618 L HA 0.480 4.817 4.340 -0.005 0.000 0.289 618 L C -0.621 176.174 176.870 -0.124 0.000 1.046 618 L CA -0.363 54.411 54.840 -0.110 0.000 0.816 618 L CB 1.215 43.120 42.059 -0.256 0.000 1.197 618 L HN 0.452 nan 8.230 nan 0.000 0.427 619 L N 5.357 126.535 121.223 -0.075 0.000 2.294 619 L HA 0.500 4.837 4.340 -0.005 0.000 0.283 619 L C -0.774 176.090 176.870 -0.009 0.000 1.015 619 L CA -0.233 54.570 54.840 -0.062 0.000 0.831 619 L CB 1.080 43.134 42.059 -0.008 0.000 1.217 619 L HN 0.333 nan 8.230 nan 0.000 0.420 620 L N 6.292 127.471 121.223 -0.074 0.000 2.334 620 L HA 0.516 4.853 4.340 -0.005 0.000 0.277 620 L C -0.262 176.688 176.870 0.132 0.000 1.075 620 L CA -0.065 54.759 54.840 -0.026 0.000 0.804 620 L CB 1.094 43.093 42.059 -0.101 0.000 1.174 620 L HN 0.638 nan 8.230 nan 0.000 0.438 621 Y N -1.097 119.278 120.300 0.124 0.000 2.686 621 Y HA 0.779 5.326 4.550 -0.004 0.000 0.330 621 Y C -0.776 175.213 175.900 0.148 0.000 1.082 621 Y CA -1.551 56.653 58.100 0.173 0.000 1.158 621 Y CB 1.034 39.676 38.460 0.303 0.000 1.333 621 Y HN 0.540 nan 8.280 nan 0.000 0.519 622 D N 0.659 121.206 120.400 0.245 0.000 2.381 622 D HA 0.198 4.835 4.640 -0.005 0.000 0.235 622 D C 0.769 177.191 176.300 0.203 0.000 1.068 622 D CA -0.726 53.340 54.000 0.110 0.000 0.832 622 D CB 1.976 42.850 40.800 0.125 0.000 1.101 622 D HN 0.721 nan 8.370 nan 0.000 0.515 623 V N 2.159 122.111 119.914 0.064 0.000 2.828 623 V HA -0.129 3.988 4.120 -0.005 0.000 0.260 623 V C 1.543 177.688 176.094 0.086 0.000 1.101 623 V CA 2.283 64.659 62.300 0.127 0.000 1.123 623 V CB -1.437 30.402 31.823 0.027 0.000 0.704 623 V HN 0.725 nan 8.190 nan 0.000 0.493 624 T N -3.911 110.687 114.554 0.074 0.000 3.060 624 T HA 0.139 4.486 4.350 -0.005 0.000 0.249 624 T C 0.729 175.475 174.700 0.077 0.000 1.079 624 T CA 0.508 62.640 62.100 0.053 0.000 1.013 624 T CB -0.562 68.328 68.868 0.037 0.000 0.975 624 T HN 0.572 nan 8.240 nan 0.000 0.518 625 C N 2.057 121.432 119.300 0.125 0.000 2.294 625 C HA 0.513 4.971 4.460 -0.005 0.000 0.319 625 C C 1.588 176.688 174.990 0.183 0.000 1.164 625 C CA -0.769 58.333 59.018 0.139 0.000 1.497 625 C CB -0.078 27.750 27.740 0.147 0.000 2.061 625 C HN 0.702 nan 8.230 nan 0.000 0.438 626 E N 2.177 122.461 120.200 0.141 0.000 2.077 626 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 626 E C 2.332 179.050 176.600 0.196 0.000 0.989 626 E CA 1.554 58.049 56.400 0.158 0.000 0.800 626 E CB 0.270 30.034 29.700 0.107 0.000 0.746 626 E HN 0.665 nan 8.360 nan 0.000 0.452 627 K N 0.207 120.698 120.400 0.153 0.000 2.063 627 K HA -0.154 4.163 4.320 -0.005 0.000 0.208 627 K C 2.190 178.893 176.600 0.171 0.000 1.048 627 K CA 1.756 58.124 56.287 0.135 0.000 0.928 627 K CB -0.887 31.675 32.500 0.104 0.000 0.713 627 K HN 0.434 nan 8.250 nan 0.000 0.442 628 S N -0.851 114.981 115.700 0.219 0.000 2.399 628 S HA -0.113 4.354 4.470 -0.005 0.000 0.231 628 S C 1.854 176.643 174.600 0.314 0.000 1.022 628 S CA 1.398 59.766 58.200 0.280 0.000 0.983 628 S CB -0.634 62.744 63.200 0.297 0.000 0.803 628 S HN 0.583 nan 8.310 nan 0.000 0.480 629 F N 1.938 121.943 119.950 0.092 0.000 2.187 629 F HA 0.309 4.833 4.527 -0.005 0.000 0.295 629 F C 1.904 177.671 175.800 -0.055 0.000 1.091 629 F CA 0.580 58.498 58.000 -0.138 0.000 1.308 629 F CB -0.318 38.507 39.000 -0.292 0.000 1.030 629 F HN 0.125 nan 8.300 nan 0.000 0.487 630 L N 0.389 121.634 121.223 0.038 0.000 2.043 630 L HA -0.294 4.043 4.340 -0.005 0.000 0.212 630 L C 1.749 178.580 176.870 -0.065 0.000 1.075 630 L CA 1.422 56.236 54.840 -0.043 0.000 0.752 630 L CB -0.814 41.270 42.059 0.042 0.000 0.891 630 L HN 0.155 nan 8.230 nan 0.000 0.432 631 N N -0.290 118.421 118.700 0.019 0.000 2.550 631 N HA -0.061 4.677 4.740 -0.005 0.000 0.186 631 N C 1.664 177.227 175.510 0.088 0.000 1.110 631 N CA 0.527 53.596 53.050 0.031 0.000 0.912 631 N CB 0.004 38.563 38.487 0.120 0.000 0.968 631 N HN 0.248 nan 8.380 nan 0.000 0.448 632 I N 1.935 122.545 120.570 0.066 0.000 2.208 632 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 632 I C 2.420 178.565 176.117 0.047 0.000 1.097 632 I CA 1.037 62.412 61.300 0.125 0.000 1.363 632 I CB -0.778 37.186 38.000 -0.061 0.000 1.051 632 I HN 0.340 nan 8.210 nan 0.000 0.413 633 R N 1.154 121.635 120.500 -0.031 0.000 2.117 633 R HA -0.207 4.130 4.340 -0.005 0.000 0.243 633 R C 1.657 177.888 176.300 -0.115 0.000 1.143 633 R CA 1.487 57.563 56.100 -0.041 0.000 0.968 633 R CB -0.694 29.585 30.300 -0.034 0.000 0.863 633 R HN 0.380 nan 8.270 nan 0.000 0.444 634 E N 0.616 120.706 120.200 -0.184 0.000 2.072 634 E HA -0.173 4.174 4.350 -0.005 0.000 0.191 634 E C 1.890 178.277 176.600 -0.355 0.000 0.985 634 E CA 1.477 57.678 56.400 -0.331 0.000 0.801 634 E CB -0.294 29.088 29.700 -0.531 0.000 0.750 634 E HN 0.559 nan 8.360 nan 0.000 0.452 635 W N 0.767 122.044 121.300 -0.038 0.000 2.409 635 W HA -0.106 4.551 4.660 -0.003 0.000 0.299 635 W C 2.412 178.824 176.519 -0.179 0.000 1.203 635 W CA 0.295 57.620 57.345 -0.032 0.000 1.298 635 W CB -0.626 28.838 29.460 0.007 0.000 1.127 635 W HN -0.146 nan 8.180 nan 0.000 0.528 636 V N 0.340 120.214 119.914 -0.068 0.000 2.427 636 V HA -0.306 3.811 4.120 -0.005 0.000 0.248 636 V C 1.749 177.687 176.094 -0.261 0.000 1.051 636 V CA 2.299 64.414 62.300 -0.309 0.000 1.048 636 V CB -0.914 30.469 31.823 -0.734 0.000 0.666 636 V HN 0.086 nan 8.190 nan 0.000 0.456 637 D N -0.223 120.066 120.400 -0.185 0.000 2.104 637 D HA -0.203 4.434 4.640 -0.005 0.000 0.194 637 D C 2.214 178.469 176.300 -0.075 0.000 0.994 637 D CA 1.677 55.604 54.000 -0.122 0.000 0.830 637 D CB -0.159 40.583 40.800 -0.098 0.000 0.959 637 D HN 0.322 nan 8.370 nan 0.000 0.452 638 M N -0.446 119.135 119.600 -0.032 0.000 2.106 638 M HA -0.163 4.314 4.480 -0.005 0.000 0.259 638 M C 2.181 178.511 176.300 0.050 0.000 1.068 638 M CA 1.236 56.590 55.300 0.091 0.000 1.100 638 M CB -0.263 32.513 32.600 0.294 0.000 1.351 638 M HN 0.140 nan 8.290 nan 0.000 0.404 639 I N -0.490 119.942 120.570 -0.229 0.000 2.252 639 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 639 I C 2.402 178.416 176.117 -0.171 0.000 1.102 639 I CA 0.999 62.045 61.300 -0.423 0.000 1.385 639 I CB -0.479 37.134 38.000 -0.645 0.000 1.064 639 I HN 0.239 nan 8.210 nan 0.000 0.414 640 E N 0.493 120.605 120.200 -0.146 0.000 2.150 640 E HA -0.250 4.097 4.350 -0.005 0.000 0.193 640 E C 1.581 178.157 176.600 -0.040 0.000 0.985 640 E CA 1.381 57.727 56.400 -0.091 0.000 0.814 640 E CB -0.214 29.427 29.700 -0.099 0.000 0.752 640 E HN 0.496 nan 8.360 nan 0.000 0.466 641 D N 0.219 120.606 120.400 -0.022 0.000 2.137 641 D HA -0.031 4.606 4.640 -0.005 0.000 0.202 641 D C 1.789 178.108 176.300 0.031 0.000 0.970 641 D CA 1.386 55.389 54.000 0.006 0.000 0.837 641 D CB 0.089 40.896 40.800 0.012 0.000 0.981 641 D HN 0.082 nan 8.370 nan 0.000 0.475 642 A N 0.214 123.073 122.820 0.066 0.000 1.975 642 A HA 0.489 4.806 4.320 -0.005 0.000 0.215 642 A C 1.517 179.149 177.584 0.080 0.000 1.170 642 A CA 0.875 52.973 52.037 0.101 0.000 0.656 642 A CB -0.580 18.545 19.000 0.209 0.000 0.821 642 A HN 0.332 nan 8.150 nan 0.000 0.449 648 P HA 0.384 nan 4.420 nan 0.000 0.264 648 P C -0.841 176.462 177.300 0.005 0.000 1.193 648 P CA 0.250 63.357 63.100 0.012 0.000 0.763 648 P CB 0.296 32.004 31.700 0.015 0.000 0.810 649 I N 3.186 123.761 120.570 0.008 0.000 2.404 649 I HA 0.404 4.571 4.170 -0.005 0.000 0.293 649 I C 0.041 176.188 176.117 0.049 0.000 0.992 649 I CA -0.934 60.369 61.300 0.005 0.000 1.149 649 I CB 1.667 39.654 38.000 -0.022 0.000 1.315 649 I HN 0.247 nan 8.210 nan 0.000 0.446 650 M N 8.111 127.740 119.600 0.048 0.000 2.072 650 M HA 0.410 4.887 4.480 -0.005 0.000 0.331 650 M C -1.652 174.702 176.300 0.091 0.000 1.004 650 M CA -0.628 54.716 55.300 0.072 0.000 0.952 650 M CB 1.116 33.745 32.600 0.048 0.000 1.511 650 M HN 0.436 nan 8.290 nan 0.000 0.422 651 L N 6.608 127.948 121.223 0.195 0.000 2.313 651 L HA 0.576 4.914 4.340 -0.005 0.000 0.282 651 L C -1.275 175.746 176.870 0.251 0.000 1.092 651 L CA 0.125 55.152 54.840 0.311 0.000 0.831 651 L CB 0.820 43.188 42.059 0.516 0.000 1.159 651 L HN 0.599 nan 8.230 nan 0.000 0.442 652 V N 5.082 125.075 119.914 0.132 0.000 2.378 652 V HA 0.491 4.608 4.120 -0.005 0.000 0.288 652 V C 0.672 176.598 176.094 -0.280 0.000 1.016 652 V CA -0.545 61.700 62.300 -0.092 0.000 0.840 652 V CB 1.308 33.078 31.823 -0.090 0.000 0.994 652 V HN 0.892 nan 8.190 nan 0.000 0.431 653 G N 3.358 111.895 108.800 -0.438 0.000 2.530 653 G HA2 0.263 4.220 3.960 -0.005 0.000 0.313 653 G HA3 0.263 4.220 3.960 -0.005 0.000 0.313 653 G C -0.136 174.520 174.900 -0.407 0.000 0.971 653 G CA -0.194 44.402 45.100 -0.841 0.000 1.237 653 G HN 0.640 nan 8.290 nan 0.000 0.446 654 N N 1.317 119.815 118.700 -0.337 0.000 2.463 654 N HA 0.269 5.006 4.740 -0.005 0.000 0.270 654 N C 0.731 176.182 175.510 -0.099 0.000 1.205 654 N CA -0.459 52.513 53.050 -0.131 0.000 0.974 654 N CB 0.449 38.918 38.487 -0.030 0.000 1.197 654 N HN 0.501 nan 8.380 nan 0.000 0.504 655 K N -0.555 119.805 120.400 -0.066 0.000 3.251 655 K HA -0.185 4.132 4.320 -0.005 0.000 0.282 655 K C 0.360 176.921 176.600 -0.064 0.000 1.201 655 K CA 0.600 56.852 56.287 -0.059 0.000 0.827 655 K CB -2.081 30.408 32.500 -0.019 0.000 1.286 655 K HN 0.529 nan 8.250 nan 0.000 0.503 656 A N 1.665 124.438 122.820 -0.078 0.000 2.125 656 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 656 A C 1.919 179.468 177.584 -0.058 0.000 1.156 656 A CA 1.801 53.800 52.037 -0.063 0.000 0.671 656 A CB -0.315 18.644 19.000 -0.067 0.000 0.794 656 A HN 0.632 nan 8.150 nan 0.000 0.459 657 D N 0.142 120.497 120.400 -0.075 0.000 2.310 657 D HA -0.113 4.524 4.640 -0.005 0.000 0.212 657 D C 1.492 177.760 176.300 -0.054 0.000 0.965 657 D CA 0.943 54.898 54.000 -0.075 0.000 0.879 657 D CB -0.296 40.437 40.800 -0.112 0.000 0.921 657 D HN 0.588 nan 8.370 nan 0.000 0.510 658 I N 0.151 120.696 120.570 -0.043 0.000 3.603 658 I HA 0.010 4.177 4.170 -0.005 0.000 0.297 658 I C 2.699 178.804 176.117 -0.020 0.000 1.269 658 I CA -0.243 61.042 61.300 -0.025 0.000 1.361 658 I CB -0.195 37.798 38.000 -0.011 0.000 1.063 658 I HN -0.124 nan 8.210 nan 0.000 0.448 659 R N 1.665 122.150 120.500 -0.025 0.000 2.096 659 R HA -0.230 4.107 4.340 -0.005 0.000 0.240 659 R C 1.690 177.977 176.300 -0.021 0.000 1.139 659 R CA 2.199 58.285 56.100 -0.024 0.000 0.952 659 R CB -0.128 30.156 30.300 -0.028 0.000 0.854 659 R HN 0.242 nan 8.270 nan 0.000 0.436 660 D N -0.543 119.844 120.400 -0.021 0.000 2.117 660 D HA -0.115 4.522 4.640 -0.005 0.000 0.197 660 D C 1.793 178.085 176.300 -0.013 0.000 0.987 660 D CA 1.884 55.874 54.000 -0.017 0.000 0.829 660 D CB -0.383 40.407 40.800 -0.017 0.000 0.961 660 D HN 0.319 nan 8.370 nan 0.000 0.460 661 T N 0.837 115.384 114.554 -0.012 0.000 2.674 661 T HA -0.117 4.230 4.350 -0.005 0.000 0.265 661 T C 2.060 176.757 174.700 -0.005 0.000 1.039 661 T CA 1.650 63.746 62.100 -0.007 0.000 1.150 661 T CB -0.451 68.414 68.868 -0.004 0.000 0.864 661 T HN 0.185 nan 8.240 nan 0.000 0.427 662 A N 1.807 124.624 122.820 -0.006 0.000 1.873 662 A HA -0.027 4.291 4.320 -0.005 0.000 0.218 662 A C 2.678 180.257 177.584 -0.008 0.000 1.193 662 A CA 2.324 54.358 52.037 -0.005 0.000 0.629 662 A CB -1.345 17.651 19.000 -0.007 0.000 0.826 662 A HN 0.541 nan 8.150 nan 0.000 0.447 663 A N -1.362 121.450 122.820 -0.013 0.000 1.877 663 A HA -0.094 4.223 4.320 -0.005 0.000 0.216 663 A C 2.316 179.895 177.584 -0.009 0.000 1.186 663 A CA 2.405 54.433 52.037 -0.014 0.000 0.620 663 A CB -1.465 17.524 19.000 -0.017 0.000 0.822 663 A HN 0.459 nan 8.150 nan 0.000 0.443 664 T N 0.200 114.750 114.554 -0.007 0.000 2.665 664 T HA -0.111 4.236 4.350 -0.005 0.000 0.268 664 T C 1.421 176.119 174.700 -0.002 0.000 1.035 664 T CA 1.697 63.794 62.100 -0.004 0.000 1.151 664 T CB -0.292 68.573 68.868 -0.004 0.000 0.862 664 T HN 0.542 nan 8.240 nan 0.000 0.438 665 E N 0.272 120.471 120.200 -0.001 0.000 2.359 665 E HA 0.395 4.743 4.350 -0.005 0.000 0.187 665 E C 1.457 178.057 176.600 0.001 0.000 1.081 665 E CA 0.170 56.571 56.400 0.001 0.000 0.929 665 E CB -0.468 29.235 29.700 0.003 0.000 1.086 665 E HN 0.704 nan 8.360 nan 0.000 0.462 666 G N 1.457 110.257 108.800 -0.001 0.000 2.296 666 G HA2 -0.314 3.644 3.960 -0.005 0.000 0.282 666 G HA3 -0.314 3.644 3.960 -0.005 0.000 0.282 666 G C 0.204 175.103 174.900 -0.001 0.000 1.014 666 G CA 0.495 45.595 45.100 -0.001 0.000 0.812 666 G HN 0.357 nan 8.290 nan 0.000 0.508 667 Q N -0.480 119.319 119.800 -0.001 0.000 2.214 667 Q HA 0.655 4.992 4.340 -0.005 0.000 0.251 667 Q C 0.496 176.491 176.000 -0.008 0.000 0.936 667 Q CA 0.226 56.029 55.803 0.000 0.000 0.894 667 Q CB 1.161 29.902 28.738 0.005 0.000 1.252 667 Q HN 0.633 nan 8.270 nan 0.000 0.448 668 K N 0.622 121.017 120.400 -0.007 0.000 2.234 668 K HA 0.484 4.801 4.320 -0.005 0.000 0.282 668 K C -0.377 176.203 176.600 -0.033 0.000 1.039 668 K CA -0.424 55.849 56.287 -0.024 0.000 0.928 668 K CB 0.249 32.740 32.500 -0.014 0.000 1.039 668 K HN 0.714 nan 8.250 nan 0.000 0.470 669 C N 1.077 120.335 119.300 -0.069 0.000 2.529 669 C HA 0.602 5.059 4.460 -0.005 0.000 0.329 669 C C 0.251 175.130 174.990 -0.186 0.000 1.194 669 C CA -1.088 57.880 59.018 -0.084 0.000 1.779 669 C CB 1.750 29.448 27.740 -0.070 0.000 2.322 669 C HN 0.684 nan 8.230 nan 0.000 0.500 670 V N 4.502 124.298 119.914 -0.197 0.000 2.439 670 V HA 0.161 4.278 4.120 -0.005 0.000 0.271 670 V C -1.967 173.854 176.094 -0.454 0.000 1.040 670 V CA -0.627 61.418 62.300 -0.426 0.000 1.002 670 V CB 0.194 31.756 31.823 -0.436 0.000 1.000 670 V HN 0.752 nan 8.190 nan 0.000 0.477 671 P HA 0.134 nan 4.420 nan 0.000 0.268 671 P C 1.199 178.263 177.300 -0.395 0.000 1.204 671 P CA 0.102 62.860 63.100 -0.570 0.000 0.768 671 P CB 0.878 32.103 31.700 -0.792 0.000 0.842 672 G N 2.468 111.225 108.800 -0.072 0.000 2.503 672 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.221 672 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.221 672 G C 1.208 176.118 174.900 0.018 0.000 1.131 672 G CA 1.387 46.567 45.100 0.134 0.000 0.756 672 G HN 0.771 nan 8.290 nan 0.000 0.572 673 H N -1.746 117.337 119.070 0.022 0.000 2.462 673 H HA 0.149 4.702 4.556 -0.005 0.000 0.292 673 H C 2.021 177.412 175.328 0.105 0.000 1.049 673 H CA 0.793 56.869 56.048 0.048 0.000 1.334 673 H CB -0.421 29.391 29.762 0.084 0.000 1.404 673 H HN 0.252 nan 8.280 nan 0.000 0.544 674 F N 1.676 121.252 119.950 -0.623 0.000 2.095 674 F HA 0.006 4.531 4.527 -0.005 0.000 0.298 674 F C 2.795 178.450 175.800 -0.241 0.000 1.104 674 F CA 1.368 59.126 58.000 -0.403 0.000 1.232 674 F CB -1.098 37.591 39.000 -0.518 0.000 0.987 674 F HN 0.459 nan 8.300 nan 0.000 0.475 675 G N -0.770 107.918 108.800 -0.186 0.000 2.418 675 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.217 675 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.217 675 G C 1.632 175.955 174.900 -0.962 0.000 1.158 675 G CA 0.755 45.574 45.100 -0.469 0.000 0.771 675 G HN 0.352 nan 8.290 nan 0.000 0.545 676 E N 0.217 119.833 120.200 -0.974 0.000 2.058 676 E HA -0.112 4.235 4.350 -0.005 0.000 0.194 676 E C 2.566 179.050 176.600 -0.194 0.000 0.997 676 E CA 1.114 57.238 56.400 -0.461 0.000 0.801 676 E CB -0.035 29.594 29.700 -0.119 0.000 0.746 676 E HN 0.373 nan 8.360 nan 0.000 0.450 677 K N 0.213 120.528 120.400 -0.142 0.000 2.057 677 K HA -0.135 4.183 4.320 -0.005 0.000 0.206 677 K C 2.165 178.666 176.600 -0.164 0.000 1.050 677 K CA 0.675 56.900 56.287 -0.103 0.000 0.935 677 K CB -0.141 32.317 32.500 -0.070 0.000 0.715 677 K HN 0.020 nan 8.250 nan 0.000 0.439 678 L N 1.313 122.425 121.223 -0.184 0.000 2.017 678 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 678 L C 2.230 178.895 176.870 -0.342 0.000 1.073 678 L CA 1.870 56.520 54.840 -0.316 0.000 0.745 678 L CB -0.785 41.133 42.059 -0.235 0.000 0.894 678 L HN 0.149 nan 8.230 nan 0.000 0.432 679 A N -0.742 122.016 122.820 -0.103 0.000 1.917 679 A HA -0.301 4.016 4.320 -0.005 0.000 0.219 679 A C 2.318 179.920 177.584 0.029 0.000 1.182 679 A CA 2.444 54.523 52.037 0.070 0.000 0.633 679 A CB -0.634 18.463 19.000 0.161 0.000 0.819 679 A HN 0.559 nan 8.150 nan 0.000 0.448 680 M N -0.352 119.226 119.600 -0.036 0.000 2.080 680 M HA -0.171 4.306 4.480 -0.005 0.000 0.260 680 M C 2.534 178.803 176.300 -0.051 0.000 1.068 680 M CA 2.238 57.523 55.300 -0.026 0.000 1.109 680 M CB -0.807 31.771 32.600 -0.037 0.000 1.342 680 M HN 0.747 nan 8.290 nan 0.000 0.405 681 T N -1.531 112.934 114.554 -0.149 0.000 2.759 681 T HA -0.205 4.143 4.350 -0.005 0.000 0.269 681 T C 1.409 176.073 174.700 -0.061 0.000 1.042 681 T CA 1.341 63.340 62.100 -0.168 0.000 1.140 681 T CB -0.685 68.004 68.868 -0.297 0.000 0.864 681 T HN 0.315 nan 8.240 nan 0.000 0.455 682 Y N 2.030 122.319 120.300 -0.018 0.000 2.546 682 Y HA 0.395 4.942 4.550 -0.005 0.000 0.287 682 Y C 2.206 178.103 175.900 -0.004 0.000 1.158 682 Y CA -0.727 57.364 58.100 -0.015 0.000 1.307 682 Y CB -0.896 37.556 38.460 -0.014 0.000 1.036 682 Y HN 0.482 nan 8.280 nan 0.000 0.532 683 G N 0.131 109.013 108.800 0.137 0.000 2.198 683 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.260 683 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.260 683 G C 0.281 175.242 174.900 0.102 0.000 1.025 683 G CA 0.189 45.345 45.100 0.093 0.000 0.769 683 G HN 0.658 nan 8.290 nan 0.000 0.507 684 A N -0.531 122.376 122.820 0.145 0.000 2.295 684 A HA 0.845 5.162 4.320 -0.005 0.000 0.318 684 A C 0.735 178.406 177.584 0.144 0.000 1.134 684 A CA -0.633 51.491 52.037 0.145 0.000 0.827 684 A CB 0.779 19.902 19.000 0.206 0.000 1.136 684 A HN 0.771 nan 8.150 nan 0.000 0.493 685 L N 0.514 121.814 121.223 0.128 0.000 2.472 685 L HA 0.437 4.774 4.340 -0.005 0.000 0.260 685 L C -0.232 176.779 176.870 0.236 0.000 1.209 685 L CA 0.046 54.964 54.840 0.131 0.000 0.817 685 L CB 0.279 42.381 42.059 0.073 0.000 1.106 685 L HN 0.730 nan 8.230 nan 0.000 0.479 686 F N 0.784 120.759 119.950 0.040 0.000 2.601 686 F HA 0.610 5.135 4.527 -0.004 0.000 0.309 686 F C -0.969 174.856 175.800 0.042 0.000 1.089 686 F CA -0.994 57.051 58.000 0.075 0.000 0.940 686 F CB 1.700 40.763 39.000 0.105 0.000 1.273 686 F HN 0.468 nan 8.300 nan 0.000 0.450 687 C N 4.673 123.344 119.300 -1.048 0.000 3.006 687 C HA 0.478 4.935 4.460 -0.005 0.000 0.359 687 C C -1.244 173.200 174.990 -0.911 0.000 1.103 687 C CA -0.470 58.091 59.018 -0.763 0.000 1.286 687 C CB 1.503 29.081 27.740 -0.269 0.000 1.694 687 C HN 0.941 nan 8.230 nan 0.000 0.511 688 E N 2.233 122.087 120.200 -0.576 0.000 2.191 688 E HA 0.619 4.966 4.350 -0.005 0.000 0.278 688 E C -0.172 176.324 176.600 -0.173 0.000 0.972 688 E CA -0.045 56.165 56.400 -0.317 0.000 0.804 688 E CB 1.932 31.539 29.700 -0.155 0.000 1.110 688 E HN 0.804 nan 8.360 nan 0.000 0.394 689 T N -1.052 113.425 114.554 -0.128 0.000 2.865 689 T HA 0.536 4.883 4.350 -0.005 0.000 0.294 689 T C -0.614 174.030 174.700 -0.094 0.000 1.119 689 T CA -0.901 61.148 62.100 -0.084 0.000 1.007 689 T CB 1.804 70.672 68.868 0.001 0.000 1.225 689 T HN 0.212 nan 8.240 nan 0.000 0.515 690 S N -0.311 115.315 115.700 -0.122 0.000 2.789 690 S HA 0.593 5.060 4.470 -0.005 0.000 0.286 690 S C 1.101 175.578 174.600 -0.204 0.000 1.153 690 S CA -0.150 57.957 58.200 -0.155 0.000 1.084 690 S CB 0.537 63.638 63.200 -0.166 0.000 1.036 690 S HN 1.148 nan 8.310 nan 0.000 0.484 691 A N 4.892 127.603 122.820 -0.182 0.000 2.019 691 A HA -0.030 4.287 4.320 -0.005 0.000 0.219 691 A C 1.973 179.337 177.584 -0.367 0.000 1.164 691 A CA 1.707 53.632 52.037 -0.187 0.000 0.644 691 A CB -0.414 18.591 19.000 0.008 0.000 0.805 691 A HN 0.820 nan 8.150 nan 0.000 0.449 692 K N 0.438 120.412 120.400 -0.710 0.000 2.002 692 K HA -0.208 4.110 4.320 -0.005 0.000 0.209 692 K C 1.149 177.418 176.600 -0.552 0.000 1.048 692 K CA 1.928 57.461 56.287 -1.257 0.000 0.930 692 K CB -0.183 31.623 32.500 -1.157 0.000 0.714 692 K HN 0.573 nan 8.250 nan 0.000 0.438 693 D N -2.177 118.021 120.400 -0.337 0.000 2.369 693 D HA 0.140 4.777 4.640 -0.005 0.000 0.211 693 D C 0.898 177.105 176.300 -0.154 0.000 1.077 693 D CA 0.492 54.376 54.000 -0.193 0.000 0.842 693 D CB 0.741 41.453 40.800 -0.146 0.000 0.947 693 D HN 0.447 nan 8.370 nan 0.000 0.509 694 G N 0.435 109.126 108.800 -0.182 0.000 2.179 694 G HA2 -0.317 3.641 3.960 -0.005 0.000 0.260 694 G HA3 -0.317 3.641 3.960 -0.005 0.000 0.260 694 G C 0.440 175.247 174.900 -0.155 0.000 0.977 694 G CA 0.386 45.387 45.100 -0.164 0.000 0.641 694 G HN 0.917 nan 8.290 nan 0.000 0.533 695 S N 0.264 115.881 115.700 -0.139 0.000 2.510 695 S HA 0.444 4.912 4.470 -0.005 0.000 0.279 695 S C 1.089 175.621 174.600 -0.113 0.000 1.284 695 S CA 0.792 58.927 58.200 -0.109 0.000 1.059 695 S CB 1.080 64.226 63.200 -0.090 0.000 0.901 695 S HN 0.988 nan 8.310 nan 0.000 0.491 696 N N 0.819 119.466 118.700 -0.089 0.000 2.936 696 N HA -0.139 4.598 4.740 -0.005 0.000 0.236 696 N C 0.522 175.979 175.510 -0.088 0.000 0.930 696 N CA 1.249 54.260 53.050 -0.066 0.000 0.966 696 N CB -1.397 37.058 38.487 -0.053 0.000 1.090 696 N HN 0.641 nan 8.380 nan 0.000 0.592 697 I N 0.018 120.475 120.570 -0.189 0.000 2.163 697 I HA -0.129 4.039 4.170 -0.005 0.000 0.240 697 I C 2.301 178.285 176.117 -0.222 0.000 1.081 697 I CA 1.088 62.161 61.300 -0.379 0.000 1.353 697 I CB -0.945 36.731 38.000 -0.540 0.000 1.054 697 I HN 0.011 nan 8.210 nan 0.000 0.407 698 V N 0.960 120.784 119.914 -0.151 0.000 2.427 698 V HA -0.229 3.888 4.120 -0.005 0.000 0.248 698 V C 2.440 178.505 176.094 -0.049 0.000 1.051 698 V CA 1.573 63.823 62.300 -0.083 0.000 1.048 698 V CB -0.646 31.130 31.823 -0.078 0.000 0.666 698 V HN 0.350 nan 8.190 nan 0.000 0.456 699 E N 0.737 120.908 120.200 -0.050 0.000 2.077 699 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 699 E C 2.278 178.915 176.600 0.061 0.000 0.989 699 E CA 1.448 57.819 56.400 -0.049 0.000 0.800 699 E CB -0.630 29.069 29.700 -0.002 0.000 0.746 699 E HN 0.571 nan 8.360 nan 0.000 0.452 700 A N 0.618 123.512 122.820 0.124 0.000 1.883 700 A HA -0.197 4.120 4.320 -0.005 0.000 0.217 700 A C 2.489 180.180 177.584 0.178 0.000 1.186 700 A CA 1.709 53.860 52.037 0.191 0.000 0.624 700 A CB -0.841 18.297 19.000 0.230 0.000 0.822 700 A HN 0.163 nan 8.150 nan 0.000 0.444 701 V N -0.142 119.873 119.914 0.168 0.000 2.427 701 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 701 V C 2.532 178.655 176.094 0.049 0.000 1.051 701 V CA 1.755 64.133 62.300 0.132 0.000 1.048 701 V CB -0.742 31.174 31.823 0.155 0.000 0.666 701 V HN 0.541 nan 8.190 nan 0.000 0.456 702 L N -0.785 120.432 121.223 -0.010 0.000 2.027 702 L HA -0.189 4.149 4.340 -0.005 0.000 0.206 702 L C 2.529 179.351 176.870 -0.080 0.000 1.074 702 L CA 1.862 56.652 54.840 -0.083 0.000 0.745 702 L CB -0.744 41.219 42.059 -0.160 0.000 0.898 702 L HN 0.382 nan 8.230 nan 0.000 0.433 703 H N -1.080 117.993 119.070 0.004 0.000 2.352 703 H HA -0.235 4.319 4.556 -0.004 0.000 0.299 703 H C 2.004 177.331 175.328 -0.001 0.000 1.097 703 H CA 1.618 57.668 56.048 0.004 0.000 1.311 703 H CB 0.061 29.830 29.762 0.012 0.000 1.377 703 H HN 0.119 nan 8.280 nan 0.000 0.504 704 L N 0.577 121.871 121.223 0.119 0.000 2.027 704 L HA -0.075 4.263 4.340 -0.005 0.000 0.206 704 L C 2.440 179.305 176.870 -0.008 0.000 1.074 704 L CA 1.761 56.634 54.840 0.055 0.000 0.745 704 L CB -0.979 41.110 42.059 0.051 0.000 0.898 704 L HN 0.249 nan 8.230 nan 0.000 0.433 705 A N -0.329 122.469 122.820 -0.036 0.000 1.917 705 A HA -0.269 4.048 4.320 -0.005 0.000 0.219 705 A C 2.420 179.915 177.584 -0.149 0.000 1.182 705 A CA 2.073 54.033 52.037 -0.128 0.000 0.633 705 A CB -0.617 18.318 19.000 -0.108 0.000 0.819 705 A HN 0.527 nan 8.150 nan 0.000 0.448 706 R N -1.072 119.384 120.500 -0.073 0.000 2.096 706 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 706 R C 2.247 178.522 176.300 -0.042 0.000 1.127 706 R CA 1.545 57.613 56.100 -0.053 0.000 0.968 706 R CB -0.232 30.063 30.300 -0.009 0.000 0.861 706 R HN 0.622 nan 8.270 nan 0.000 0.440 707 E N 0.400 120.588 120.200 -0.019 0.000 2.106 707 E HA -0.102 4.245 4.350 -0.005 0.000 0.192 707 E C 1.794 178.370 176.600 -0.039 0.000 0.984 707 E CA 0.818 57.212 56.400 -0.010 0.000 0.806 707 E CB 0.086 29.796 29.700 0.018 0.000 0.750 707 E HN 0.028 nan 8.360 nan 0.000 0.458 708 V N 0.917 120.776 119.914 -0.090 0.000 2.358 708 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 708 V C 2.030 178.026 176.094 -0.162 0.000 1.047 708 V CA 1.917 64.140 62.300 -0.129 0.000 1.035 708 V CB -0.376 31.314 31.823 -0.223 0.000 0.658 708 V HN 0.245 nan 8.190 nan 0.000 0.452 709 K N 0.214 120.471 120.400 -0.238 0.000 2.360 709 K HA -0.095 4.222 4.320 -0.005 0.000 0.201 709 K C 0.772 177.360 176.600 -0.020 0.000 1.046 709 K CA 0.699 56.896 56.287 -0.149 0.000 0.945 709 K CB -0.055 32.358 32.500 -0.144 0.000 0.750 709 K HN 0.546 nan 8.250 nan 0.000 0.464 710 K N 0.000 120.389 120.400 -0.018 0.000 2.780 710 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 710 K CA 0.000 56.294 56.287 0.011 0.000 0.838 710 K CB 0.000 32.506 32.500 0.009 0.000 1.064 710 K HN 0.000 nan 8.250 nan 0.000 0.543