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 3g49_1_C DATA FIRST_RESID 527 DATA SEQUENCE KFRPEMLQGK KVIVTGASKG IGREIAYHLA KMGAHVVVTA RSKEALQKVV DATA SEQUENCE ARCLELGAAS AHYIAGSMED MTFAEEFVAE AGNLMGGLDM LILNHVLYNR DATA SEQUENCE LTFFHGEIDN VRKSMEVNFH SFVVLSVAAM PMLMQSQGSI AVVSSVAGKI DATA SEQUENCE TYPLIAPYSA SKFALDGFFS TLRSEFLVNK VNVSITLCIL GLIDTETAIK DATA SEQUENCE ATSGIYLGPA SPKEECALEI IKGTALRQDE MYYVGSRWVP YLLGNPGRKI DATA SEQUENCE MEFLSAAEYN WDN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 527 K C 0.000 176.646 176.600 0.076 0.000 0.988 527 K CA 0.000 56.323 56.287 0.061 0.000 0.838 527 K CB 0.000 32.521 32.500 0.035 0.000 1.064 528 F N 4.535 124.474 119.950 -0.018 0.000 2.578 528 F HA 0.370 4.906 4.527 0.016 0.000 0.376 528 F C 0.059 175.844 175.800 -0.025 0.000 1.085 528 F CA 0.399 58.384 58.000 -0.025 0.000 1.260 528 F CB 0.611 39.591 39.000 -0.034 0.000 1.095 528 F HN 0.450 nan 8.300 nan 0.000 0.573 529 R N 6.585 126.528 120.500 -0.928 0.000 2.664 529 R HA 0.377 4.727 4.340 0.016 0.000 0.286 529 R C -2.078 173.399 176.300 -1.372 0.000 0.967 529 R CA -1.838 53.730 56.100 -0.885 0.000 0.933 529 R CB 0.399 30.454 30.300 -0.407 0.000 1.146 529 R HN 0.341 nan 8.270 nan 0.000 0.468 530 P HA -0.135 nan 4.420 nan 0.000 0.220 530 P C 0.180 177.343 177.300 -0.228 0.000 1.148 530 P CA 1.064 63.978 63.100 -0.310 0.000 0.803 530 P CB 0.337 32.012 31.700 -0.043 0.000 0.782 531 E N -1.131 118.925 120.200 -0.239 0.000 2.333 531 E HA -0.077 4.282 4.350 0.016 0.000 0.198 531 E C 1.888 178.397 176.600 -0.151 0.000 1.007 531 E CA 0.764 57.072 56.400 -0.154 0.000 0.845 531 E CB -0.862 28.761 29.700 -0.129 0.000 0.766 531 E HN 0.250 nan 8.360 nan 0.000 0.507 532 M N -0.404 119.065 119.600 -0.219 0.000 2.260 532 M HA -0.159 4.330 4.480 0.016 0.000 0.261 532 M C 0.993 177.259 176.300 -0.057 0.000 1.066 532 M CA 0.999 56.217 55.300 -0.137 0.000 1.082 532 M CB 0.117 32.618 32.600 -0.166 0.000 1.388 532 M HN 0.132 nan 8.290 nan 0.000 0.419 533 L N -0.926 120.277 121.223 -0.035 0.000 2.616 533 L HA 0.137 4.486 4.340 0.016 0.000 0.229 533 L C 0.803 177.663 176.870 -0.017 0.000 1.110 533 L CA 0.296 55.139 54.840 0.005 0.000 0.884 533 L CB -0.801 41.298 42.059 0.066 0.000 1.115 533 L HN 0.207 nan 8.230 nan 0.000 0.481 534 Q N 1.344 121.122 119.800 -0.037 0.000 2.283 534 Q HA 0.138 4.487 4.340 0.016 0.000 0.301 534 Q C 1.341 177.297 176.000 -0.074 0.000 1.063 534 Q CA 1.143 56.921 55.803 -0.041 0.000 0.952 534 Q CB 0.242 28.952 28.738 -0.046 0.000 1.166 534 Q HN 0.471 nan 8.270 nan 0.000 0.381 535 G N 2.922 111.659 108.800 -0.104 0.000 2.200 535 G HA2 -0.341 3.628 3.960 0.016 0.000 0.268 535 G HA3 -0.341 3.628 3.960 0.016 0.000 0.268 535 G C -0.022 174.717 174.900 -0.268 0.000 0.986 535 G CA 0.877 45.844 45.100 -0.222 0.000 0.677 535 G HN 0.542 nan 8.290 nan 0.000 0.532 536 K N 0.416 120.720 120.400 -0.159 0.000 2.237 536 K HA 0.592 4.922 4.320 0.016 0.000 0.270 536 K C 0.501 177.044 176.600 -0.094 0.000 1.015 536 K CA -0.055 56.167 56.287 -0.108 0.000 0.949 536 K CB 0.631 33.104 32.500 -0.045 0.000 0.976 536 K HN 0.283 nan 8.250 nan 0.000 0.472 537 K N 1.089 121.457 120.400 -0.053 0.000 2.235 537 K HA 0.541 4.870 4.320 0.016 0.000 0.266 537 K C -1.159 175.451 176.600 0.016 0.000 0.980 537 K CA -0.712 55.579 56.287 0.007 0.000 0.849 537 K CB 1.498 34.002 32.500 0.005 0.000 1.098 537 K HN 0.142 nan 8.250 nan 0.000 0.445 538 V N 4.321 124.261 119.914 0.043 0.000 2.851 538 V HA 0.392 4.521 4.120 0.016 0.000 0.307 538 V C -0.610 175.505 176.094 0.035 0.000 1.129 538 V CA -0.870 61.446 62.300 0.026 0.000 0.932 538 V CB 1.975 33.818 31.823 0.032 0.000 1.024 538 V HN 0.674 nan 8.190 nan 0.000 0.426 539 I N 3.821 124.400 120.570 0.015 0.000 2.385 539 I HA 0.517 4.697 4.170 0.016 0.000 0.294 539 I C -0.615 175.517 176.117 0.025 0.000 0.988 539 I CA -0.716 60.613 61.300 0.048 0.000 1.265 539 I CB 1.891 39.916 38.000 0.042 0.000 1.388 539 I HN 0.316 nan 8.210 nan 0.000 0.480 540 V N 4.356 124.296 119.914 0.044 0.000 2.495 540 V HA 0.406 4.536 4.120 0.016 0.000 0.298 540 V C 0.325 176.407 176.094 -0.019 0.000 1.031 540 V CA -0.649 61.646 62.300 -0.009 0.000 0.871 540 V CB 1.608 33.426 31.823 -0.008 0.000 0.988 540 V HN 0.862 nan 8.190 nan 0.000 0.432 541 T N 0.157 114.646 114.554 -0.107 0.000 2.912 541 T HA 0.612 4.971 4.350 0.016 0.000 0.280 541 T C 1.012 175.678 174.700 -0.055 0.000 0.989 541 T CA 0.151 62.154 62.100 -0.163 0.000 0.995 541 T CB 1.425 70.014 68.868 -0.466 0.000 1.077 541 T HN 1.999 nan 8.240 nan 0.000 0.531 542 G N 0.052 108.871 108.800 0.031 0.000 2.341 542 G HA2 -0.066 3.903 3.960 0.016 0.000 0.292 542 G HA3 -0.066 3.903 3.960 0.016 0.000 0.292 542 G C 0.701 175.606 174.900 0.009 0.000 1.021 542 G CA 0.184 45.331 45.100 0.079 0.000 0.905 542 G HN 1.519 nan 8.290 nan 0.000 0.508 543 A N -0.270 122.539 122.820 -0.018 0.000 2.307 543 A HA 0.535 4.864 4.320 0.016 0.000 0.218 543 A C 2.277 179.810 177.584 -0.085 0.000 1.228 543 A CA 1.517 53.517 52.037 -0.061 0.000 0.857 543 A CB -0.186 18.788 19.000 -0.045 0.000 0.897 543 A HN 1.551 nan 8.150 nan 0.000 0.495 544 S N 0.234 115.900 115.700 -0.056 0.000 2.470 544 S HA 0.047 4.527 4.470 0.016 0.000 0.225 544 S C 0.922 175.478 174.600 -0.074 0.000 1.006 544 S CA 0.682 58.843 58.200 -0.065 0.000 0.934 544 S CB -0.187 62.986 63.200 -0.046 0.000 0.778 544 S HN 0.729 nan 8.310 nan 0.000 0.517 545 K N -0.843 119.515 120.400 -0.070 0.000 2.092 545 K HA 0.677 5.006 4.320 0.016 0.000 0.252 545 K C 0.809 177.360 176.600 -0.081 0.000 0.988 545 K CA -0.660 55.584 56.287 -0.072 0.000 0.837 545 K CB -0.157 32.315 32.500 -0.048 0.000 1.493 545 K HN 0.281 nan 8.250 nan 0.000 0.449 546 G N 0.781 109.541 108.800 -0.066 0.000 2.581 546 G HA2 -0.332 3.637 3.960 0.016 0.000 0.289 546 G HA3 -0.332 3.637 3.960 0.016 0.000 0.289 546 G C 0.841 175.701 174.900 -0.066 0.000 1.303 546 G CA 0.578 45.645 45.100 -0.055 0.000 0.931 546 G HN 0.683 nan 8.290 nan 0.000 0.555 547 I N 1.382 121.927 120.570 -0.043 0.000 2.300 547 I HA -0.182 3.997 4.170 0.016 0.000 0.252 547 I C 2.965 179.042 176.117 -0.068 0.000 1.119 547 I CA 2.072 63.346 61.300 -0.044 0.000 1.384 547 I CB -0.656 37.335 38.000 -0.014 0.000 1.062 547 I HN 0.649 nan 8.210 nan 0.000 0.426 548 G N 0.534 109.295 108.800 -0.065 0.000 2.404 548 G HA2 -0.260 3.710 3.960 0.016 0.000 0.215 548 G HA3 -0.260 3.710 3.960 0.016 0.000 0.215 548 G C 1.708 176.518 174.900 -0.150 0.000 1.174 548 G CA 0.759 45.814 45.100 -0.076 0.000 0.780 548 G HN 0.317 nan 8.290 nan 0.000 0.537 549 R N 0.439 120.810 120.500 -0.215 0.000 2.103 549 R HA -0.102 4.248 4.340 0.016 0.000 0.242 549 R C 2.279 178.215 176.300 -0.606 0.000 1.142 549 R CA 1.760 57.605 56.100 -0.426 0.000 0.960 549 R CB -0.215 29.834 30.300 -0.418 0.000 0.858 549 R HN 0.246 nan 8.270 nan 0.000 0.439 550 E N 0.339 120.319 120.200 -0.366 0.000 2.204 550 E HA -0.153 4.207 4.350 0.016 0.000 0.194 550 E C 2.034 178.534 176.600 -0.167 0.000 0.989 550 E CA 1.008 57.241 56.400 -0.279 0.000 0.824 550 E CB -0.039 29.575 29.700 -0.145 0.000 0.756 550 E HN 0.521 nan 8.360 nan 0.000 0.477 551 I N 0.931 121.442 120.570 -0.098 0.000 2.233 551 I HA -0.198 3.981 4.170 0.016 0.000 0.243 551 I C 2.502 178.628 176.117 0.015 0.000 1.093 551 I CA 0.833 62.139 61.300 0.010 0.000 1.380 551 I CB -0.283 37.708 38.000 -0.015 0.000 1.067 551 I HN -0.015 nan 8.210 nan 0.000 0.413 552 A N 0.471 123.254 122.820 -0.063 0.000 1.917 552 A HA -0.256 4.074 4.320 0.016 0.000 0.219 552 A C 2.177 179.837 177.584 0.127 0.000 1.182 552 A CA 1.769 53.809 52.037 0.005 0.000 0.633 552 A CB -0.924 18.048 19.000 -0.047 0.000 0.819 552 A HN 0.387 nan 8.150 nan 0.000 0.448 553 Y N -0.573 119.720 120.300 -0.012 0.000 2.200 553 Y HA -0.140 4.420 4.550 0.017 0.000 0.290 553 Y C 2.391 178.294 175.900 0.005 0.000 1.137 553 Y CA 1.107 59.184 58.100 -0.038 0.000 1.163 553 Y CB -1.368 37.019 38.460 -0.121 0.000 0.988 553 Y HN 0.572 nan 8.280 nan 0.000 0.518 554 H N -0.774 118.398 119.070 0.170 0.000 2.421 554 H HA -0.111 4.454 4.556 0.015 0.000 0.298 554 H C 2.073 177.455 175.328 0.090 0.000 1.087 554 H CA 1.210 57.317 56.048 0.098 0.000 1.330 554 H CB -0.139 29.648 29.762 0.042 0.000 1.388 554 H HN 0.189 nan 8.280 nan 0.000 0.526 555 L N -0.118 121.230 121.223 0.208 0.000 2.027 555 L HA -0.125 4.224 4.340 0.016 0.000 0.206 555 L C 2.844 179.793 176.870 0.131 0.000 1.074 555 L CA 0.769 55.697 54.840 0.146 0.000 0.745 555 L CB -0.566 41.560 42.059 0.112 0.000 0.898 555 L HN 0.293 nan 8.230 nan 0.000 0.433 556 A N 0.611 123.514 122.820 0.139 0.000 1.893 556 A HA -0.353 3.977 4.320 0.016 0.000 0.222 556 A C 2.341 179.984 177.584 0.098 0.000 1.309 556 A CA 2.565 54.673 52.037 0.119 0.000 0.681 556 A CB -0.745 18.331 19.000 0.127 0.000 0.842 556 A HN 0.374 nan 8.150 nan 0.000 0.468 557 K N -1.266 119.199 120.400 0.109 0.000 2.113 557 K HA -0.136 4.193 4.320 0.016 0.000 0.208 557 K C 1.728 178.377 176.600 0.082 0.000 1.047 557 K CA 1.863 58.204 56.287 0.090 0.000 0.928 557 K CB -0.280 32.289 32.500 0.116 0.000 0.716 557 K HN 0.614 nan 8.250 nan 0.000 0.446 558 M N -0.656 119.001 119.600 0.094 0.000 2.494 558 M HA 0.091 4.580 4.480 0.016 0.000 0.232 558 M C 0.448 176.775 176.300 0.046 0.000 1.137 558 M CA 0.305 55.646 55.300 0.070 0.000 1.012 558 M CB 1.060 33.714 32.600 0.090 0.000 1.567 558 M HN 0.338 nan 8.290 nan 0.000 0.486 559 G N 0.923 109.756 108.800 0.055 0.000 2.164 559 G HA2 -0.066 3.904 3.960 0.016 0.000 0.212 559 G HA3 -0.066 3.904 3.960 0.016 0.000 0.212 559 G C -0.198 174.731 174.900 0.048 0.000 1.031 559 G CA -0.081 45.047 45.100 0.047 0.000 0.730 559 G HN 0.637 nan 8.290 nan 0.000 0.501 560 A N 0.166 123.031 122.820 0.075 0.000 2.325 560 A HA 0.781 5.111 4.320 0.016 0.000 0.333 560 A C 0.009 177.700 177.584 0.178 0.000 1.155 560 A CA -0.663 51.413 52.037 0.066 0.000 0.814 560 A CB 0.721 19.759 19.000 0.062 0.000 1.206 560 A HN 0.449 nan 8.150 nan 0.000 0.482 561 H N 0.580 119.676 119.070 0.043 0.000 2.722 561 H HA 0.413 4.978 4.556 0.015 0.000 0.328 561 H C 0.163 175.527 175.328 0.060 0.000 1.067 561 H CA -0.023 56.058 56.048 0.056 0.000 1.447 561 H CB 1.035 30.822 29.762 0.042 0.000 1.469 561 H HN 0.630 nan 8.280 nan 0.000 0.544 562 V N 1.336 121.367 119.914 0.196 0.000 2.638 562 V HA 0.569 4.698 4.120 0.016 0.000 0.306 562 V C -0.654 175.535 176.094 0.158 0.000 1.052 562 V CA -0.857 61.532 62.300 0.149 0.000 0.885 562 V CB 1.839 33.740 31.823 0.130 0.000 0.999 562 V HN 0.393 nan 8.190 nan 0.000 0.424 563 V N 6.072 126.069 119.914 0.139 0.000 2.357 563 V HA 0.572 4.702 4.120 0.016 0.000 0.284 563 V C 0.328 176.541 176.094 0.199 0.000 1.018 563 V CA -0.247 62.157 62.300 0.173 0.000 0.841 563 V CB 1.382 33.269 31.823 0.107 0.000 0.991 563 V HN 1.066 nan 8.190 nan 0.000 0.437 564 V N 2.229 122.270 119.914 0.211 0.000 2.716 564 V HA 0.928 5.058 4.120 0.016 0.000 0.304 564 V C -0.051 176.164 176.094 0.203 0.000 1.053 564 V CA -0.195 62.209 62.300 0.173 0.000 0.984 564 V CB 1.691 33.584 31.823 0.116 0.000 1.021 564 V HN 0.838 nan 8.190 nan 0.000 0.467 565 T N 1.527 116.135 114.554 0.090 0.000 2.900 565 T HA 0.897 5.257 4.350 0.016 0.000 0.303 565 T C -0.486 174.210 174.700 -0.006 0.000 1.142 565 T CA 0.397 62.507 62.100 0.017 0.000 1.007 565 T CB 1.687 70.373 68.868 -0.304 0.000 1.156 565 T HN 2.084 nan 8.240 nan 0.000 0.490 566 A N 2.839 125.665 122.820 0.011 0.000 3.287 566 A HA 0.632 4.961 4.320 0.016 0.000 0.299 566 A C 0.484 178.054 177.584 -0.024 0.000 1.086 566 A CA -0.469 51.575 52.037 0.012 0.000 0.586 566 A CB 0.208 19.214 19.000 0.010 0.000 1.539 566 A HN 0.752 nan 8.150 nan 0.000 0.694 567 R N 0.210 120.692 120.500 -0.029 0.000 2.090 567 R HA 0.155 4.505 4.340 0.016 0.000 0.219 567 R C 0.151 176.420 176.300 -0.053 0.000 1.100 567 R CA 1.102 57.164 56.100 -0.062 0.000 0.991 567 R CB -0.167 30.104 30.300 -0.049 0.000 0.893 567 R HN 0.626 nan 8.270 nan 0.000 0.443 568 S N 2.548 118.222 115.700 -0.043 0.000 2.506 568 S HA -0.009 4.470 4.470 0.016 0.000 0.291 568 S C 0.814 175.363 174.600 -0.086 0.000 1.230 568 S CA -0.039 58.129 58.200 -0.054 0.000 1.107 568 S CB 1.272 64.441 63.200 -0.052 0.000 0.942 568 S HN 0.279 nan 8.310 nan 0.000 0.502 569 K N 3.192 123.546 120.400 -0.076 0.000 2.057 569 K HA -0.174 4.155 4.320 0.016 0.000 0.206 569 K C 1.626 178.090 176.600 -0.227 0.000 1.050 569 K CA 1.447 57.654 56.287 -0.133 0.000 0.935 569 K CB -0.061 32.437 32.500 -0.004 0.000 0.715 569 K HN 0.610 nan 8.250 nan 0.000 0.439 570 E N 1.117 121.241 120.200 -0.127 0.000 2.077 570 E HA -0.179 4.180 4.350 0.016 0.000 0.193 570 E C 1.980 178.503 176.600 -0.129 0.000 0.989 570 E CA 1.502 57.836 56.400 -0.110 0.000 0.800 570 E CB -0.769 28.896 29.700 -0.059 0.000 0.746 570 E HN 0.432 nan 8.360 nan 0.000 0.452 571 A N 1.332 124.083 122.820 -0.115 0.000 1.930 571 A HA 0.016 4.345 4.320 0.016 0.000 0.217 571 A C 2.436 179.941 177.584 -0.131 0.000 1.175 571 A CA 0.994 52.975 52.037 -0.094 0.000 0.627 571 A CB -0.662 18.297 19.000 -0.069 0.000 0.815 571 A HN 0.217 nan 8.150 nan 0.000 0.443 572 L N -0.831 120.261 121.223 -0.218 0.000 2.313 572 L HA -0.142 4.207 4.340 0.016 0.000 0.214 572 L C 2.684 179.316 176.870 -0.396 0.000 1.119 572 L CA 0.707 55.379 54.840 -0.280 0.000 0.809 572 L CB -0.371 41.488 42.059 -0.332 0.000 0.933 572 L HN 0.470 nan 8.230 nan 0.000 0.449 573 Q N 0.028 119.558 119.800 -0.451 0.000 2.079 573 Q HA -0.182 4.167 4.340 0.016 0.000 0.200 573 Q C 2.117 178.056 176.000 -0.102 0.000 0.974 573 Q CA 1.194 56.832 55.803 -0.275 0.000 0.840 573 Q CB 0.010 28.639 28.738 -0.182 0.000 0.898 573 Q HN 0.433 nan 8.270 nan 0.000 0.430 574 K N 0.182 120.533 120.400 -0.081 0.000 2.026 574 K HA -0.118 4.211 4.320 0.016 0.000 0.208 574 K C 2.111 178.733 176.600 0.036 0.000 1.048 574 K CA 1.393 57.670 56.287 -0.017 0.000 0.929 574 K CB -0.194 32.300 32.500 -0.010 0.000 0.713 574 K HN 0.083 nan 8.250 nan 0.000 0.439 575 V N 1.291 121.230 119.914 0.043 0.000 2.515 575 V HA -0.165 3.965 4.120 0.016 0.000 0.250 575 V C 2.396 178.579 176.094 0.148 0.000 1.058 575 V CA 1.154 63.538 62.300 0.139 0.000 1.064 575 V CB -0.281 31.560 31.823 0.030 0.000 0.675 575 V HN 0.034 nan 8.190 nan 0.000 0.461 576 V N 0.485 120.448 119.914 0.083 0.000 2.295 576 V HA -0.246 3.883 4.120 0.016 0.000 0.246 576 V C 2.756 178.886 176.094 0.061 0.000 1.049 576 V CA 2.036 64.393 62.300 0.095 0.000 1.024 576 V CB -1.058 30.848 31.823 0.138 0.000 0.648 576 V HN 0.552 nan 8.190 nan 0.000 0.447 577 A N 0.013 122.857 122.820 0.040 0.000 1.908 577 A HA -0.282 4.047 4.320 0.016 0.000 0.218 577 A C 2.295 179.883 177.584 0.008 0.000 1.181 577 A CA 2.232 54.278 52.037 0.015 0.000 0.627 577 A CB -0.570 18.433 19.000 0.004 0.000 0.818 577 A HN 0.420 nan 8.150 nan 0.000 0.445 578 R N -0.021 120.492 120.500 0.022 0.000 2.091 578 R HA -0.122 4.227 4.340 0.016 0.000 0.238 578 R C 2.047 178.323 176.300 -0.039 0.000 1.136 578 R CA 2.018 58.088 56.100 -0.051 0.000 0.959 578 R CB -1.604 28.631 30.300 -0.107 0.000 0.856 578 R HN 0.608 nan 8.270 nan 0.000 0.437 579 C N -0.114 119.229 119.300 0.071 0.000 2.440 579 C HA 0.019 4.488 4.460 0.016 0.000 0.278 579 C C 2.595 177.609 174.990 0.042 0.000 1.295 579 C CA 0.371 59.442 59.018 0.089 0.000 1.738 579 C CB -1.108 26.718 27.740 0.143 0.000 1.987 579 C HN 0.444 nan 8.230 nan 0.000 0.492 580 L N 0.740 121.977 121.223 0.023 0.000 2.042 580 L HA -0.205 4.144 4.340 0.016 0.000 0.210 580 L C 2.665 179.532 176.870 -0.004 0.000 1.076 580 L CA 1.683 56.526 54.840 0.005 0.000 0.749 580 L CB -0.787 41.266 42.059 -0.010 0.000 0.893 580 L HN 0.440 nan 8.230 nan 0.000 0.432 581 E N 0.190 120.378 120.200 -0.020 0.000 2.051 581 E HA -0.209 4.150 4.350 0.016 0.000 0.192 581 E C 2.277 178.859 176.600 -0.030 0.000 0.991 581 E CA 1.050 57.431 56.400 -0.033 0.000 0.799 581 E CB -0.133 29.532 29.700 -0.058 0.000 0.748 581 E HN 0.453 nan 8.360 nan 0.000 0.449 582 L N -0.702 120.499 121.223 -0.036 0.000 2.456 582 L HA -0.034 4.315 4.340 0.016 0.000 0.224 582 L C 1.357 178.233 176.870 0.010 0.000 1.148 582 L CA 0.774 55.599 54.840 -0.026 0.000 0.825 582 L CB -0.025 42.010 42.059 -0.039 0.000 0.937 582 L HN 0.401 nan 8.230 nan 0.000 0.450 583 G N -0.882 107.930 108.800 0.019 0.000 2.151 583 G HA2 -0.124 3.845 3.960 0.016 0.000 0.140 583 G HA3 -0.124 3.845 3.960 0.016 0.000 0.140 583 G C 0.263 175.194 174.900 0.052 0.000 1.020 583 G CA -0.270 44.848 45.100 0.030 0.000 0.688 583 G HN 0.394 nan 8.290 nan 0.000 0.500 584 A N 0.457 123.315 122.820 0.062 0.000 2.520 584 A HA 0.738 5.067 4.320 0.016 0.000 0.245 584 A C 1.863 179.514 177.584 0.112 0.000 1.072 584 A CA 1.059 53.153 52.037 0.094 0.000 0.761 584 A CB 0.423 19.481 19.000 0.097 0.000 1.004 584 A HN 1.829 nan 8.150 nan 0.000 0.499 585 A N 2.539 125.473 122.820 0.190 0.000 1.997 585 A HA 0.155 4.485 4.320 0.016 0.000 0.221 585 A C 1.265 178.923 177.584 0.122 0.000 1.172 585 A CA 2.137 54.355 52.037 0.302 0.000 0.645 585 A CB -0.667 18.660 19.000 0.546 0.000 0.813 585 A HN 2.040 nan 8.150 nan 0.000 0.454 586 S N -4.510 111.231 115.700 0.068 0.000 2.655 586 S HA 0.691 5.171 4.470 0.016 0.000 0.266 586 S C -0.842 173.780 174.600 0.038 0.000 1.149 586 S CA -0.278 57.892 58.200 -0.049 0.000 0.818 586 S CB 0.970 64.049 63.200 -0.202 0.000 1.130 586 S HN 1.835 nan 8.310 nan 0.000 0.476 587 A N 0.766 123.589 122.820 0.004 0.000 2.530 587 A HA 0.735 5.064 4.320 0.016 0.000 0.297 587 A C -1.198 176.339 177.584 -0.078 0.000 1.059 587 A CA -0.641 51.429 52.037 0.056 0.000 0.782 587 A CB 0.678 19.709 19.000 0.052 0.000 1.301 587 A HN 0.840 nan 8.150 nan 0.000 0.394 588 H N 0.189 119.299 119.070 0.067 0.000 2.864 588 H HA 0.715 5.280 4.556 0.016 0.000 0.354 588 H C -1.125 174.303 175.328 0.166 0.000 1.208 588 H CA -0.287 55.800 56.048 0.066 0.000 1.191 588 H CB 2.231 31.975 29.762 -0.031 0.000 1.889 588 H HN 0.848 nan 8.280 nan 0.000 0.574 589 Y N -0.981 119.439 120.300 0.200 0.000 2.634 589 Y HA 0.722 5.281 4.550 0.015 0.000 0.340 589 Y C -1.495 174.525 175.900 0.199 0.000 1.058 589 Y CA -1.184 57.020 58.100 0.173 0.000 1.081 589 Y CB 1.285 39.809 38.460 0.107 0.000 1.295 589 Y HN 0.370 nan 8.280 nan 0.000 0.487 590 I N 2.032 122.783 120.570 0.301 0.000 2.569 590 I HA 0.674 4.854 4.170 0.016 0.000 0.290 590 I C -0.771 175.585 176.117 0.398 0.000 1.088 590 I CA -1.329 60.142 61.300 0.285 0.000 1.047 590 I CB 2.175 40.429 38.000 0.423 0.000 1.237 590 I HN 0.922 nan 8.210 nan 0.000 0.421 591 A N 4.278 127.295 122.820 0.329 0.000 2.309 591 A HA 0.931 5.260 4.320 0.016 0.000 0.298 591 A C 0.072 177.514 177.584 -0.237 0.000 1.165 591 A CA -0.194 51.904 52.037 0.102 0.000 0.821 591 A CB 0.867 19.926 19.000 0.098 0.000 1.102 591 A HN 0.935 nan 8.150 nan 0.000 0.500 592 G N -0.294 108.205 108.800 -0.503 0.000 2.576 592 G HA2 0.490 4.459 3.960 0.016 0.000 0.290 592 G HA3 0.490 4.459 3.960 0.016 0.000 0.290 592 G C -0.929 173.603 174.900 -0.612 0.000 1.442 592 G CA -0.022 44.346 45.100 -1.220 0.000 0.792 592 G HN 0.989 nan 8.290 nan 0.000 0.491 593 S N -0.147 115.273 115.700 -0.467 0.000 2.554 593 S HA 0.438 4.917 4.470 0.016 0.000 0.278 593 S C 1.330 176.001 174.600 0.119 0.000 1.242 593 S CA -0.703 57.434 58.200 -0.106 0.000 1.051 593 S CB 0.729 63.897 63.200 -0.053 0.000 0.986 593 S HN 0.422 nan 8.310 nan 0.000 0.502 594 M N 3.375 123.082 119.600 0.178 0.000 2.561 594 M HA 0.091 4.580 4.480 0.016 0.000 0.238 594 M C 1.212 177.612 176.300 0.167 0.000 1.131 594 M CA 0.567 56.027 55.300 0.268 0.000 1.046 594 M CB -0.821 32.026 32.600 0.412 0.000 1.532 594 M HN 0.733 nan 8.290 nan 0.000 0.497 595 E N 0.463 120.721 120.200 0.096 0.000 2.204 595 E HA -0.132 4.228 4.350 0.016 0.000 0.194 595 E C 0.408 177.064 176.600 0.093 0.000 0.989 595 E CA 0.581 57.024 56.400 0.071 0.000 0.824 595 E CB 0.047 29.769 29.700 0.036 0.000 0.756 595 E HN 0.318 nan 8.360 nan 0.000 0.477 596 D N 0.427 120.908 120.400 0.134 0.000 2.456 596 D HA 0.029 4.678 4.640 0.016 0.000 0.219 596 D C 0.946 177.365 176.300 0.198 0.000 1.126 596 D CA -0.163 53.926 54.000 0.148 0.000 0.890 596 D CB 0.711 41.594 40.800 0.138 0.000 1.025 596 D HN -0.159 nan 8.370 nan 0.000 0.511 597 M N 2.057 121.739 119.600 0.138 0.000 2.279 597 M HA -0.105 4.384 4.480 0.016 0.000 0.264 597 M C 1.681 178.045 176.300 0.107 0.000 1.062 597 M CA 1.010 56.382 55.300 0.121 0.000 1.099 597 M CB -1.000 31.651 32.600 0.085 0.000 1.394 597 M HN 0.309 nan 8.290 nan 0.000 0.426 598 T N 0.550 115.172 114.554 0.114 0.000 2.777 598 T HA -0.113 4.247 4.350 0.016 0.000 0.266 598 T C 1.503 176.279 174.700 0.125 0.000 1.040 598 T CA 0.887 63.046 62.100 0.100 0.000 1.141 598 T CB -0.386 68.540 68.868 0.097 0.000 0.868 598 T HN 0.280 nan 8.240 nan 0.000 0.444 599 F N 2.654 122.646 119.950 0.071 0.000 2.091 599 F HA -0.164 4.371 4.527 0.014 0.000 0.299 599 F C 2.392 178.271 175.800 0.131 0.000 1.103 599 F CA 1.127 59.179 58.000 0.087 0.000 1.228 599 F CB -0.923 38.116 39.000 0.065 0.000 0.984 599 F HN 0.154 nan 8.300 nan 0.000 0.477 600 A N -0.279 122.512 122.820 -0.048 0.000 1.883 600 A HA -0.253 4.076 4.320 0.016 0.000 0.217 600 A C 2.273 179.800 177.584 -0.094 0.000 1.186 600 A CA 1.902 53.882 52.037 -0.095 0.000 0.624 600 A CB -1.118 17.934 19.000 0.088 0.000 0.822 600 A HN 0.573 nan 8.150 nan 0.000 0.444 601 E N -0.502 119.668 120.200 -0.049 0.000 2.051 601 E HA -0.206 4.154 4.350 0.016 0.000 0.192 601 E C 2.037 178.585 176.600 -0.087 0.000 0.991 601 E CA 1.380 57.755 56.400 -0.042 0.000 0.799 601 E CB -0.106 29.588 29.700 -0.009 0.000 0.748 601 E HN 0.741 nan 8.360 nan 0.000 0.449 602 E N -0.204 119.938 120.200 -0.096 0.000 2.072 602 E HA -0.183 4.176 4.350 0.016 0.000 0.191 602 E C 1.869 178.376 176.600 -0.156 0.000 0.985 602 E CA 0.814 57.160 56.400 -0.090 0.000 0.801 602 E CB -0.251 29.438 29.700 -0.019 0.000 0.750 602 E HN 0.269 nan 8.360 nan 0.000 0.452 603 F N 1.355 121.038 119.950 -0.445 0.000 2.147 603 F HA -0.275 4.261 4.527 0.015 0.000 0.301 603 F C 1.868 177.515 175.800 -0.255 0.000 1.084 603 F CA 1.271 58.974 58.000 -0.495 0.000 1.268 603 F CB -0.329 38.139 39.000 -0.888 0.000 1.009 603 F HN -0.184 nan 8.300 nan 0.000 0.486 604 V N 0.256 119.801 119.914 -0.615 0.000 2.535 604 V HA -0.092 4.038 4.120 0.016 0.000 0.246 604 V C 2.767 178.624 176.094 -0.394 0.000 1.045 604 V CA 1.239 63.163 62.300 -0.627 0.000 1.058 604 V CB -1.314 30.324 31.823 -0.307 0.000 0.689 604 V HN 0.486 nan 8.190 nan 0.000 0.461 605 A N -0.010 122.656 122.820 -0.257 0.000 1.892 605 A HA -0.322 4.007 4.320 0.016 0.000 0.218 605 A C 2.263 179.729 177.584 -0.196 0.000 1.188 605 A CA 2.365 54.295 52.037 -0.178 0.000 0.631 605 A CB -0.552 18.380 19.000 -0.113 0.000 0.822 605 A HN 0.598 nan 8.150 nan 0.000 0.447 606 E N -0.557 119.516 120.200 -0.212 0.000 2.106 606 E HA -0.068 4.291 4.350 0.016 0.000 0.192 606 E C 2.122 178.590 176.600 -0.220 0.000 0.984 606 E CA 0.834 57.134 56.400 -0.168 0.000 0.806 606 E CB -0.218 29.427 29.700 -0.092 0.000 0.750 606 E HN 0.563 nan 8.360 nan 0.000 0.458 607 A N 0.452 123.064 122.820 -0.347 0.000 1.969 607 A HA -0.054 4.275 4.320 0.016 0.000 0.218 607 A C 2.291 179.740 177.584 -0.224 0.000 1.169 607 A CA 1.492 53.342 52.037 -0.313 0.000 0.635 607 A CB -0.772 17.928 19.000 -0.500 0.000 0.810 607 A HN 0.419 nan 8.150 nan 0.000 0.445 608 G N -0.278 108.392 108.800 -0.216 0.000 2.403 608 G HA2 -0.201 3.769 3.960 0.016 0.000 0.216 608 G HA3 -0.201 3.769 3.960 0.016 0.000 0.216 608 G C 1.400 176.230 174.900 -0.116 0.000 1.154 608 G CA 0.929 45.942 45.100 -0.144 0.000 0.784 608 G HN 0.677 nan 8.290 nan 0.000 0.538 609 N N 0.100 118.723 118.700 -0.128 0.000 2.084 609 N HA -0.021 4.728 4.740 0.016 0.000 0.190 609 N C 2.197 177.629 175.510 -0.129 0.000 1.030 609 N CA 0.699 53.682 53.050 -0.110 0.000 0.849 609 N CB -0.172 38.251 38.487 -0.107 0.000 1.012 609 N HN 0.184 nan 8.380 nan 0.000 0.423 610 L N 0.344 121.458 121.223 -0.181 0.000 2.013 610 L HA -0.191 4.159 4.340 0.016 0.000 0.212 610 L C 2.136 178.882 176.870 -0.208 0.000 1.073 610 L CA 1.370 56.047 54.840 -0.270 0.000 0.753 610 L CB -0.266 41.565 42.059 -0.382 0.000 0.890 610 L HN 0.332 nan 8.230 nan 0.000 0.432 611 M N -1.681 117.844 119.600 -0.124 0.000 2.465 611 M HA 0.129 4.619 4.480 0.016 0.000 0.249 611 M C 1.233 177.547 176.300 0.023 0.000 1.130 611 M CA 0.731 56.020 55.300 -0.020 0.000 1.067 611 M CB 0.594 33.216 32.600 0.037 0.000 1.394 611 M HN 0.438 nan 8.290 nan 0.000 0.483 612 G N 1.262 110.045 108.800 -0.027 0.000 2.136 612 G HA2 -0.099 3.870 3.960 0.016 0.000 0.242 612 G HA3 -0.099 3.870 3.960 0.016 0.000 0.242 612 G C 0.278 175.167 174.900 -0.019 0.000 0.989 612 G CA 0.002 45.091 45.100 -0.017 0.000 0.682 612 G HN 0.831 nan 8.290 nan 0.000 0.522 613 G N -1.788 106.994 108.800 -0.030 0.000 2.368 613 G HA2 0.591 4.561 3.960 0.016 0.000 0.302 613 G HA3 0.591 4.561 3.960 0.016 0.000 0.302 613 G C -1.524 173.356 174.900 -0.034 0.000 1.329 613 G CA -0.088 44.993 45.100 -0.031 0.000 0.935 613 G HN 1.786 nan 8.290 nan 0.000 0.590 614 L N -0.415 120.786 121.223 -0.037 0.000 2.676 614 L HA 0.671 5.020 4.340 0.016 0.000 0.262 614 L C -0.611 176.240 176.870 -0.032 0.000 0.932 614 L CA -0.460 54.357 54.840 -0.038 0.000 0.932 614 L CB 1.934 43.960 42.059 -0.056 0.000 1.355 614 L HN 0.580 nan 8.230 nan 0.000 0.421 615 D N 4.196 124.580 120.400 -0.026 0.000 2.422 615 D HA 0.227 4.877 4.640 0.016 0.000 0.218 615 D C -0.048 176.243 176.300 -0.015 0.000 1.047 615 D CA 0.641 54.628 54.000 -0.023 0.000 0.885 615 D CB 0.940 41.723 40.800 -0.027 0.000 1.035 615 D HN 0.462 nan 8.370 nan 0.000 0.502 616 M N 1.312 120.902 119.600 -0.016 0.000 2.284 616 M HA 0.261 4.750 4.480 0.016 0.000 0.281 616 M C -2.275 174.009 176.300 -0.028 0.000 1.083 616 M CA -0.730 54.561 55.300 -0.016 0.000 0.965 616 M CB 2.685 35.280 32.600 -0.009 0.000 1.717 616 M HN -0.168 nan 8.290 nan 0.000 0.479 617 L N 6.411 127.608 121.223 -0.042 0.000 2.313 617 L HA 0.690 5.039 4.340 0.016 0.000 0.283 617 L C -1.706 175.099 176.870 -0.109 0.000 1.013 617 L CA -0.097 54.701 54.840 -0.070 0.000 0.816 617 L CB 1.433 43.448 42.059 -0.073 0.000 1.236 617 L HN 0.697 nan 8.230 nan 0.000 0.419 618 I N 6.800 127.297 120.570 -0.123 0.000 2.420 618 I HA 0.281 4.460 4.170 0.016 0.000 0.282 618 I C -0.819 175.143 176.117 -0.258 0.000 1.019 618 I CA -0.390 60.816 61.300 -0.156 0.000 1.130 618 I CB 1.311 39.257 38.000 -0.091 0.000 1.262 618 I HN 0.475 nan 8.210 nan 0.000 0.454 619 L N 6.707 127.685 121.223 -0.408 0.000 2.353 619 L HA 0.335 4.685 4.340 0.016 0.000 0.269 619 L C 1.048 177.636 176.870 -0.470 0.000 1.085 619 L CA -0.047 54.297 54.840 -0.827 0.000 0.938 619 L CB 0.086 41.315 42.059 -1.383 0.000 1.312 619 L HN 0.657 nan 8.230 nan 0.000 0.429 620 N N 1.344 119.934 118.700 -0.182 0.000 2.382 620 N HA -0.089 4.660 4.740 0.016 0.000 0.200 620 N C 0.666 176.359 175.510 0.306 0.000 1.122 620 N CA -0.241 52.877 53.050 0.113 0.000 0.870 620 N CB 0.460 38.962 38.487 0.025 0.000 1.176 620 N HN 0.629 nan 8.380 nan 0.000 0.474 621 H N 1.295 120.447 119.070 0.137 0.000 3.115 621 H HA 0.251 4.816 4.556 0.015 0.000 0.324 621 H C -0.564 174.957 175.328 0.322 0.000 1.007 621 H CA 0.123 56.289 56.048 0.197 0.000 1.385 621 H CB 0.145 29.986 29.762 0.131 0.000 1.351 621 H HN -0.116 nan 8.280 nan 0.000 0.592 622 V N 4.381 124.419 119.914 0.207 0.000 3.188 622 V HA 0.329 4.459 4.120 0.016 0.000 0.305 622 V C -1.083 175.069 176.094 0.096 0.000 1.232 622 V CA -1.109 61.268 62.300 0.129 0.000 1.043 622 V CB 2.462 34.415 31.823 0.216 0.000 1.068 622 V HN 0.937 nan 8.190 nan 0.000 0.439 623 L N 3.868 125.155 121.223 0.105 0.000 2.295 623 L HA 0.609 4.959 4.340 0.016 0.000 0.285 623 L C -1.011 175.985 176.870 0.210 0.000 1.035 623 L CA -0.090 54.825 54.840 0.125 0.000 0.806 623 L CB 1.292 43.395 42.059 0.073 0.000 1.214 623 L HN 0.720 nan 8.230 nan 0.000 0.426 624 Y N 5.273 125.601 120.300 0.046 0.000 2.402 624 Y HA 0.340 4.898 4.550 0.015 0.000 0.333 624 Y C -0.580 175.332 175.900 0.020 0.000 1.076 624 Y CA -0.740 57.372 58.100 0.021 0.000 1.299 624 Y CB 0.321 38.783 38.460 0.004 0.000 1.197 624 Y HN 0.847 nan 8.280 nan 0.000 0.517 625 N N 7.073 125.854 118.700 0.134 0.000 2.609 625 N HA 0.211 4.960 4.740 0.016 0.000 0.268 625 N C -0.700 174.809 175.510 -0.001 0.000 1.106 625 N CA -0.569 52.492 53.050 0.019 0.000 0.823 625 N CB 0.754 39.307 38.487 0.109 0.000 1.263 625 N HN 0.760 nan 8.380 nan 0.000 0.533 626 R N 1.857 122.291 120.500 -0.111 0.000 2.767 626 R HA 0.043 4.392 4.340 0.016 0.000 0.264 626 R C 0.262 176.561 176.300 -0.001 0.000 0.987 626 R CA 0.230 56.319 56.100 -0.019 0.000 1.114 626 R CB 0.570 30.841 30.300 -0.049 0.000 0.976 626 R HN 0.488 nan 8.270 nan 0.000 0.437 627 L N 2.132 123.349 121.223 -0.009 0.000 2.410 627 L HA 0.127 4.476 4.340 0.016 0.000 0.273 627 L C 0.585 177.393 176.870 -0.103 0.000 1.152 627 L CA 0.739 55.538 54.840 -0.068 0.000 0.855 627 L CB 0.905 42.909 42.059 -0.091 0.000 1.129 627 L HN 0.704 nan 8.230 nan 0.000 0.463 628 T N 3.007 117.479 114.554 -0.137 0.000 2.957 628 T HA 0.398 4.757 4.350 0.016 0.000 0.336 628 T C -0.598 173.961 174.700 -0.236 0.000 1.462 628 T CA -0.609 61.376 62.100 -0.192 0.000 1.073 628 T CB 0.648 69.452 68.868 -0.106 0.000 1.319 628 T HN 0.137 nan 8.240 nan 0.000 0.485 629 F N 3.235 123.127 119.950 -0.096 0.000 2.608 629 F HA 0.319 4.854 4.527 0.013 0.000 0.380 629 F C 0.612 176.322 175.800 -0.150 0.000 1.083 629 F CA -0.316 57.635 58.000 -0.082 0.000 1.266 629 F CB 0.082 39.029 39.000 -0.090 0.000 1.076 629 F HN 0.478 nan 8.300 nan 0.000 0.574 630 F N 5.326 125.314 119.950 0.064 0.000 2.538 630 F HA 0.148 4.688 4.527 0.022 0.000 0.371 630 F C 0.784 176.644 175.800 0.100 0.000 1.087 630 F CA -0.315 57.724 58.000 0.065 0.000 1.250 630 F CB 0.148 39.196 39.000 0.080 0.000 1.110 630 F HN 0.506 nan 8.300 nan 0.000 0.570 631 H N 3.183 121.976 119.070 -0.461 0.000 2.907 631 H HA 0.378 4.943 4.556 0.014 0.000 0.233 631 H C 0.593 175.613 175.328 -0.514 0.000 1.285 631 H CA -1.700 54.145 56.048 -0.340 0.000 0.981 631 H CB 0.065 29.749 29.762 -0.129 0.000 2.255 631 H HN 0.816 nan 8.280 nan 0.000 0.601 632 G N 0.567 108.833 108.800 -0.890 0.000 2.154 632 G HA2 -0.254 3.715 3.960 0.016 0.000 0.186 632 G HA3 -0.254 3.715 3.960 0.016 0.000 0.186 632 G C -0.201 174.488 174.900 -0.351 0.000 1.000 632 G CA -0.261 44.542 45.100 -0.494 0.000 0.664 632 G HN 0.351 nan 8.290 nan 0.000 0.513 633 E N 0.173 120.108 120.200 -0.442 0.000 2.214 633 E HA 0.365 4.725 4.350 0.016 0.000 0.291 633 E C 1.643 178.268 176.600 0.041 0.000 1.137 633 E CA -0.205 56.103 56.400 -0.154 0.000 1.175 633 E CB 0.059 29.710 29.700 -0.082 0.000 1.071 633 E HN 0.489 nan 8.360 nan 0.000 0.467 634 I N 0.994 121.592 120.570 0.046 0.000 2.439 634 I HA -0.226 3.953 4.170 0.016 0.000 0.251 634 I C 1.126 177.292 176.117 0.082 0.000 1.139 634 I CA 1.281 62.650 61.300 0.115 0.000 1.438 634 I CB 0.168 38.212 38.000 0.074 0.000 1.085 634 I HN 0.322 nan 8.210 nan 0.000 0.427 635 D N -0.389 120.036 120.400 0.041 0.000 2.264 635 D HA -0.169 4.480 4.640 0.016 0.000 0.208 635 D C 1.791 178.112 176.300 0.036 0.000 0.966 635 D CA 1.142 55.158 54.000 0.026 0.000 0.864 635 D CB -0.176 40.626 40.800 0.003 0.000 0.933 635 D HN 0.524 nan 8.370 nan 0.000 0.499 636 N N -0.353 118.381 118.700 0.057 0.000 2.322 636 N HA -0.045 4.705 4.740 0.016 0.000 0.181 636 N C 1.344 176.907 175.510 0.090 0.000 1.088 636 N CA 0.131 53.217 53.050 0.060 0.000 0.885 636 N CB 0.435 38.947 38.487 0.042 0.000 1.013 636 N HN -0.043 nan 8.380 nan 0.000 0.472 637 V N 1.972 121.960 119.914 0.124 0.000 2.295 637 V HA -0.207 3.922 4.120 0.016 0.000 0.246 637 V C 2.790 178.919 176.094 0.059 0.000 1.049 637 V CA 1.900 64.261 62.300 0.101 0.000 1.024 637 V CB -0.776 31.120 31.823 0.122 0.000 0.648 637 V HN 0.369 nan 8.190 nan 0.000 0.447 638 R N 0.357 120.889 120.500 0.053 0.000 2.083 638 R HA -0.239 4.110 4.340 0.016 0.000 0.237 638 R C 2.387 178.699 176.300 0.021 0.000 1.137 638 R CA 2.352 58.468 56.100 0.026 0.000 0.951 638 R CB -0.305 30.006 30.300 0.018 0.000 0.851 638 R HN 0.474 nan 8.270 nan 0.000 0.434 639 K N -0.392 120.025 120.400 0.028 0.000 2.007 639 K HA -0.032 4.297 4.320 0.016 0.000 0.206 639 K C 2.085 178.706 176.600 0.036 0.000 1.047 639 K CA 1.616 57.917 56.287 0.023 0.000 0.937 639 K CB -0.041 32.470 32.500 0.019 0.000 0.718 639 K HN 0.104 nan 8.250 nan 0.000 0.438 640 S N 0.931 116.661 115.700 0.049 0.000 2.400 640 S HA -0.244 4.235 4.470 0.016 0.000 0.234 640 S C 1.740 176.373 174.600 0.055 0.000 1.049 640 S CA 1.924 60.157 58.200 0.056 0.000 1.039 640 S CB -0.277 62.967 63.200 0.074 0.000 0.856 640 S HN 0.326 nan 8.310 nan 0.000 0.465 641 M N 1.400 121.043 119.600 0.072 0.000 2.236 641 M HA 0.029 4.519 4.480 0.016 0.000 0.266 641 M C 1.765 178.224 176.300 0.264 0.000 1.070 641 M CA 1.314 56.709 55.300 0.158 0.000 1.137 641 M CB -0.437 32.249 32.600 0.143 0.000 1.378 641 M HN 0.051 nan 8.290 nan 0.000 0.426 642 E N -0.444 119.823 120.200 0.110 0.000 2.023 642 E HA -0.168 4.191 4.350 0.016 0.000 0.196 642 E C 2.097 178.763 176.600 0.109 0.000 1.003 642 E CA 1.903 58.346 56.400 0.072 0.000 0.809 642 E CB -0.827 28.874 29.700 0.002 0.000 0.755 642 E HN 0.411 nan 8.360 nan 0.000 0.449 643 V N 1.765 121.712 119.914 0.055 0.000 2.488 643 V HA -0.158 3.971 4.120 0.016 0.000 0.246 643 V C 1.745 177.820 176.094 -0.031 0.000 1.046 643 V CA 1.563 63.857 62.300 -0.010 0.000 1.053 643 V CB -0.565 31.222 31.823 -0.060 0.000 0.679 643 V HN 0.248 nan 8.190 nan 0.000 0.458 644 N N -1.321 117.365 118.700 -0.022 0.000 2.395 644 N HA 0.033 4.783 4.740 0.016 0.000 0.175 644 N C 1.493 176.766 175.510 -0.396 0.000 1.029 644 N CA 1.070 53.998 53.050 -0.203 0.000 0.897 644 N CB 0.218 38.599 38.487 -0.176 0.000 0.991 644 N HN 0.545 nan 8.380 nan 0.000 0.441 645 F N 0.300 120.144 119.950 -0.176 0.000 2.444 645 F HA 0.245 4.786 4.527 0.023 0.000 0.263 645 F C 2.240 178.096 175.800 0.093 0.000 0.912 645 F CA 0.274 58.217 58.000 -0.094 0.000 1.122 645 F CB -0.278 38.673 39.000 -0.081 0.000 1.246 645 F HN -0.108 nan 8.300 nan 0.000 0.752 646 H N 0.480 119.415 119.070 -0.226 0.000 2.352 646 H HA -0.149 4.412 4.556 0.007 0.000 0.299 646 H C 2.393 177.658 175.328 -0.105 0.000 1.097 646 H CA 1.836 57.687 56.048 -0.328 0.000 1.311 646 H CB -0.463 29.242 29.762 -0.095 0.000 1.377 646 H HN 0.415 nan 8.280 nan 0.000 0.504 647 S N 0.933 116.763 115.700 0.217 0.000 2.402 647 S HA -0.193 4.287 4.470 0.016 0.000 0.233 647 S C 1.979 176.781 174.600 0.337 0.000 1.030 647 S CA 1.197 59.569 58.200 0.288 0.000 1.003 647 S CB -0.737 62.705 63.200 0.404 0.000 0.813 647 S HN 0.161 nan 8.310 nan 0.000 0.477 648 F N 1.905 121.922 119.950 0.111 0.000 2.146 648 F HA 0.042 4.581 4.527 0.019 0.000 0.298 648 F C 2.650 178.560 175.800 0.183 0.000 1.096 648 F CA 0.115 58.200 58.000 0.142 0.000 1.275 648 F CB -1.005 38.104 39.000 0.182 0.000 1.008 648 F HN 0.066 nan 8.300 nan 0.000 0.480 649 V N -0.769 119.240 119.914 0.159 0.000 2.295 649 V HA -0.266 3.864 4.120 0.016 0.000 0.246 649 V C 2.382 178.481 176.094 0.009 0.000 1.049 649 V CA 1.520 63.771 62.300 -0.081 0.000 1.024 649 V CB -0.934 30.476 31.823 -0.688 0.000 0.648 649 V HN 0.139 nan 8.190 nan 0.000 0.447 650 V N -0.153 119.767 119.914 0.010 0.000 2.332 650 V HA -0.269 3.860 4.120 0.016 0.000 0.248 650 V C 2.305 178.434 176.094 0.059 0.000 1.055 650 V CA 2.051 64.374 62.300 0.039 0.000 1.038 650 V CB -0.585 31.273 31.823 0.059 0.000 0.651 650 V HN 0.446 nan 8.190 nan 0.000 0.450 651 L N -0.345 120.924 121.223 0.077 0.000 2.141 651 L HA -0.112 4.238 4.340 0.016 0.000 0.209 651 L C 2.552 179.455 176.870 0.054 0.000 1.094 651 L CA 1.411 56.279 54.840 0.047 0.000 0.763 651 L CB -0.491 41.568 42.059 -0.001 0.000 0.908 651 L HN 0.290 nan 8.230 nan 0.000 0.437 652 S N -0.707 115.067 115.700 0.123 0.000 2.357 652 S HA -0.117 4.363 4.470 0.016 0.000 0.221 652 S C 2.058 176.743 174.600 0.143 0.000 1.031 652 S CA 0.988 59.293 58.200 0.174 0.000 0.982 652 S CB -0.224 63.199 63.200 0.371 0.000 0.853 652 S HN 0.136 nan 8.310 nan 0.000 0.458 653 V N 2.325 122.314 119.914 0.124 0.000 2.332 653 V HA -0.231 3.899 4.120 0.016 0.000 0.248 653 V C 2.636 178.765 176.094 0.058 0.000 1.055 653 V CA 1.789 64.148 62.300 0.098 0.000 1.038 653 V CB -1.182 30.686 31.823 0.074 0.000 0.651 653 V HN 0.556 nan 8.190 nan 0.000 0.450 654 A N -0.482 122.357 122.820 0.032 0.000 2.015 654 A HA 0.097 4.426 4.320 0.016 0.000 0.219 654 A C 2.193 179.765 177.584 -0.021 0.000 1.163 654 A CA 1.636 53.669 52.037 -0.006 0.000 0.646 654 A CB -0.406 18.578 19.000 -0.027 0.000 0.806 654 A HN 0.586 nan 8.150 nan 0.000 0.448 655 A N -2.015 120.802 122.820 -0.004 0.000 2.238 655 A HA 0.327 4.656 4.320 0.016 0.000 0.210 655 A C 1.779 179.370 177.584 0.012 0.000 1.179 655 A CA 0.834 52.862 52.037 -0.015 0.000 0.827 655 A CB -0.300 18.688 19.000 -0.021 0.000 0.856 655 A HN 0.338 nan 8.150 nan 0.000 0.488 656 M N 0.598 120.222 119.600 0.041 0.000 2.117 656 M HA -0.004 4.486 4.480 0.016 0.000 0.262 656 M C -0.903 175.393 176.300 -0.006 0.000 1.065 656 M CA 1.085 56.414 55.300 0.048 0.000 1.114 656 M CB -1.609 31.041 32.600 0.083 0.000 1.361 656 M HN 0.098 nan 8.290 nan 0.000 0.408 657 P HA -0.145 nan 4.420 nan 0.000 0.213 657 P C 1.816 179.094 177.300 -0.036 0.000 1.170 657 P CA 1.639 64.721 63.100 -0.030 0.000 0.902 657 P CB -0.202 31.482 31.700 -0.027 0.000 0.789 658 M N -1.742 117.836 119.600 -0.037 0.000 2.149 658 M HA -0.171 4.318 4.480 0.016 0.000 0.261 658 M C 2.007 178.286 176.300 -0.036 0.000 1.064 658 M CA 1.747 57.023 55.300 -0.040 0.000 1.102 658 M CB -0.860 31.710 32.600 -0.049 0.000 1.369 658 M HN -0.095 nan 8.290 nan 0.000 0.408 659 L N -1.156 120.051 121.223 -0.027 0.000 2.109 659 L HA -0.151 4.199 4.340 0.016 0.000 0.207 659 L C 2.494 179.340 176.870 -0.039 0.000 1.086 659 L CA 0.963 55.790 54.840 -0.020 0.000 0.760 659 L CB -0.437 41.627 42.059 0.009 0.000 0.910 659 L HN 0.311 nan 8.230 nan 0.000 0.437 660 M N -0.800 118.764 119.600 -0.060 0.000 2.159 660 M HA -0.266 4.224 4.480 0.016 0.000 0.263 660 M C 2.381 178.639 176.300 -0.071 0.000 1.063 660 M CA 1.713 56.957 55.300 -0.093 0.000 1.110 660 M CB -0.103 32.431 32.600 -0.111 0.000 1.374 660 M HN 0.181 nan 8.290 nan 0.000 0.411 661 Q N -0.275 119.492 119.800 -0.055 0.000 2.061 661 Q HA -0.160 4.190 4.340 0.016 0.000 0.204 661 Q C 1.782 177.757 176.000 -0.042 0.000 0.984 661 Q CA 2.136 57.911 55.803 -0.047 0.000 0.846 661 Q CB 0.024 28.737 28.738 -0.041 0.000 0.902 661 Q HN 0.582 nan 8.270 nan 0.000 0.421 662 S N -0.957 114.719 115.700 -0.039 0.000 2.605 662 S HA 0.084 4.563 4.470 0.016 0.000 0.217 662 S C -0.113 174.467 174.600 -0.033 0.000 0.958 662 S CA -0.163 58.016 58.200 -0.035 0.000 0.919 662 S CB 0.118 63.298 63.200 -0.033 0.000 0.780 662 S HN 0.370 nan 8.310 nan 0.000 0.507 663 Q N 1.056 120.833 119.800 -0.038 0.000 2.402 663 Q HA -0.161 4.188 4.340 0.016 0.000 0.356 663 Q C 0.784 176.772 176.000 -0.020 0.000 1.344 663 Q CA 0.278 56.059 55.803 -0.037 0.000 1.062 663 Q CB -1.969 26.747 28.738 -0.036 0.000 1.268 663 Q HN 0.793 nan 8.270 nan 0.000 0.383 664 G N -0.319 108.472 108.800 -0.014 0.000 2.624 664 G HA2 0.553 4.523 3.960 0.016 0.000 0.217 664 G HA3 0.553 4.523 3.960 0.016 0.000 0.217 664 G C -0.254 174.658 174.900 0.021 0.000 1.506 664 G CA -0.087 45.012 45.100 -0.001 0.000 1.072 664 G HN 0.258 nan 8.290 nan 0.000 0.568 665 S N -1.405 114.308 115.700 0.021 0.000 2.556 665 S HA 0.574 5.053 4.470 0.016 0.000 0.271 665 S C -1.099 173.509 174.600 0.013 0.000 1.135 665 S CA -0.347 57.869 58.200 0.026 0.000 0.858 665 S CB 1.697 64.904 63.200 0.012 0.000 1.114 665 S HN 0.484 nan 8.310 nan 0.000 0.468 666 I N 1.645 122.219 120.570 0.007 0.000 2.478 666 I HA 0.561 4.740 4.170 0.016 0.000 0.287 666 I C -0.183 175.881 176.117 -0.087 0.000 1.042 666 I CA -0.894 60.378 61.300 -0.046 0.000 1.067 666 I CB 1.748 39.733 38.000 -0.024 0.000 1.233 666 I HN 0.694 nan 8.210 nan 0.000 0.431 667 A N 6.400 129.153 122.820 -0.113 0.000 2.309 667 A HA 0.635 4.964 4.320 0.016 0.000 0.290 667 A C -0.294 177.179 177.584 -0.185 0.000 1.206 667 A CA -0.332 51.631 52.037 -0.124 0.000 0.850 667 A CB 0.508 19.448 19.000 -0.100 0.000 1.118 667 A HN 0.490 nan 8.150 nan 0.000 0.523 668 V N 4.659 124.465 119.914 -0.181 0.000 2.328 668 V HA 0.223 4.353 4.120 0.016 0.000 0.278 668 V C -0.069 176.048 176.094 0.039 0.000 1.021 668 V CA -0.426 61.797 62.300 -0.128 0.000 0.838 668 V CB 1.230 32.892 31.823 -0.268 0.000 0.999 668 V HN 0.602 nan 8.190 nan 0.000 0.447 669 V N 4.794 124.820 119.914 0.186 0.000 2.385 669 V HA 0.483 4.612 4.120 0.016 0.000 0.269 669 V C 0.431 176.614 176.094 0.148 0.000 1.043 669 V CA 0.394 62.781 62.300 0.145 0.000 0.906 669 V CB 1.136 33.049 31.823 0.150 0.000 0.995 669 V HN 0.897 nan 8.190 nan 0.000 0.467 670 S N 3.197 118.937 115.700 0.066 0.000 2.921 670 S HA 0.858 5.338 4.470 0.016 0.000 0.315 670 S C -0.170 174.480 174.600 0.083 0.000 1.087 670 S CA -0.323 57.898 58.200 0.036 0.000 0.877 670 S CB 2.049 65.246 63.200 -0.004 0.000 1.340 670 S HN 0.796 nan 8.310 nan 0.000 0.622 671 S N -0.472 115.288 115.700 0.101 0.000 2.732 671 S HA 0.454 4.933 4.470 0.016 0.000 0.293 671 S C 0.932 175.634 174.600 0.171 0.000 1.159 671 S CA -0.642 57.657 58.200 0.164 0.000 0.847 671 S CB 0.752 64.117 63.200 0.275 0.000 1.169 671 S HN 0.410 nan 8.310 nan 0.000 0.501 672 V N 1.180 121.225 119.914 0.219 0.000 2.278 672 V HA -0.247 3.882 4.120 0.016 0.000 0.251 672 V C 2.502 178.814 176.094 0.362 0.000 1.062 672 V CA 2.627 65.097 62.300 0.282 0.000 1.038 672 V CB -1.224 30.784 31.823 0.308 0.000 0.646 672 V HN 0.999 nan 8.190 nan 0.000 0.447 673 A N -0.098 122.983 122.820 0.435 0.000 2.235 673 A HA 0.186 4.515 4.320 0.016 0.000 0.208 673 A C 2.026 179.897 177.584 0.478 0.000 1.172 673 A CA 1.032 53.399 52.037 0.550 0.000 0.786 673 A CB -0.597 18.715 19.000 0.520 0.000 0.804 673 A HN 0.568 nan 8.150 nan 0.000 0.479 674 G N -1.308 107.652 108.800 0.267 0.000 3.042 674 G HA2 0.128 4.097 3.960 0.016 0.000 0.212 674 G HA3 0.128 4.097 3.960 0.016 0.000 0.212 674 G C 1.233 175.896 174.900 -0.395 0.000 1.166 674 G CA 0.138 45.278 45.100 0.068 0.000 0.767 674 G HN 0.377 nan 8.290 nan 0.000 0.546 675 K N -0.430 119.900 120.400 -0.116 0.000 2.511 675 K HA 0.301 4.630 4.320 0.016 0.000 0.209 675 K C 0.645 177.260 176.600 0.024 0.000 1.301 675 K CA 0.065 56.218 56.287 -0.223 0.000 0.967 675 K CB 1.052 33.547 32.500 -0.007 0.000 1.109 675 K HN 0.507 nan 8.250 nan 0.000 0.561 676 I N -1.068 119.674 120.570 0.287 0.000 3.191 676 I HA 0.419 4.598 4.170 0.016 0.000 0.313 676 I C -0.872 175.417 176.117 0.287 0.000 1.193 676 I CA -0.872 60.597 61.300 0.282 0.000 0.968 676 I CB 2.277 40.296 38.000 0.032 0.000 1.262 676 I HN -0.158 nan 8.210 nan 0.000 0.456 677 T N 0.052 114.630 114.554 0.041 0.000 2.867 677 T HA 0.636 4.995 4.350 0.016 0.000 0.282 677 T C -1.115 173.489 174.700 -0.160 0.000 1.000 677 T CA -0.381 61.712 62.100 -0.013 0.000 1.042 677 T CB 1.050 69.865 68.868 -0.089 0.000 0.973 677 T HN 0.487 nan 8.240 nan 0.000 0.465 678 Y N 0.826 121.146 120.300 0.033 0.000 2.446 678 Y HA 0.508 5.066 4.550 0.014 0.000 0.345 678 Y C -2.311 173.582 175.900 -0.011 0.000 0.984 678 Y CA -2.657 55.446 58.100 0.005 0.000 1.058 678 Y CB 1.213 39.673 38.460 -0.001 0.000 1.220 678 Y HN 0.527 nan 8.280 nan 0.000 0.455 679 P HA 0.203 nan 4.420 nan 0.000 0.265 679 P C -0.117 177.164 177.300 -0.031 0.000 1.193 679 P CA 0.582 63.722 63.100 0.068 0.000 0.765 679 P CB 0.388 32.148 31.700 0.101 0.000 0.823 680 L N 0.774 121.942 121.223 -0.091 0.000 2.782 680 L HA -0.164 4.186 4.340 0.016 0.000 0.458 680 L C 0.675 177.511 176.870 -0.057 0.000 0.745 680 L CA 0.506 55.238 54.840 -0.180 0.000 2.563 680 L CB -1.581 40.312 42.059 -0.277 0.000 1.096 680 L HN 0.429 nan 8.230 nan 0.000 0.601 681 I N -3.593 116.986 120.570 0.014 0.000 3.424 681 I HA 0.641 4.820 4.170 0.016 0.000 0.339 681 I C 1.585 177.774 176.117 0.121 0.000 1.549 681 I CA 0.168 61.510 61.300 0.069 0.000 1.049 681 I CB 0.723 38.742 38.000 0.032 0.000 1.439 681 I HN 0.072 nan 8.210 nan 0.000 0.500 682 A N 2.658 125.511 122.820 0.055 0.000 1.858 682 A HA 0.069 4.398 4.320 0.016 0.000 0.216 682 A C 0.089 177.648 177.584 -0.041 0.000 1.190 682 A CA 1.751 53.762 52.037 -0.044 0.000 0.617 682 A CB -1.726 17.167 19.000 -0.178 0.000 0.827 682 A HN 0.459 nan 8.150 nan 0.000 0.443 683 P HA -0.206 nan 4.420 nan 0.000 0.214 683 P C 1.585 178.931 177.300 0.077 0.000 1.163 683 P CA 1.468 64.596 63.100 0.047 0.000 0.883 683 P CB -0.336 31.439 31.700 0.124 0.000 0.788 684 Y N 0.640 120.950 120.300 0.016 0.000 2.040 684 Y HA -0.280 4.281 4.550 0.019 0.000 0.275 684 Y C 2.820 178.740 175.900 0.032 0.000 1.171 684 Y CA 2.457 60.574 58.100 0.028 0.000 1.123 684 Y CB -0.950 37.534 38.460 0.040 0.000 0.963 684 Y HN -0.108 nan 8.280 nan 0.000 0.493 685 S N -0.349 115.427 115.700 0.127 0.000 2.383 685 S HA -0.221 4.258 4.470 0.016 0.000 0.229 685 S C 2.122 176.697 174.600 -0.042 0.000 1.030 685 S CA 1.078 59.310 58.200 0.053 0.000 1.002 685 S CB -0.762 62.447 63.200 0.016 0.000 0.829 685 S HN 0.650 nan 8.310 nan 0.000 0.467 686 A N 1.130 123.879 122.820 -0.118 0.000 1.898 686 A HA -0.066 4.263 4.320 0.016 0.000 0.216 686 A C 2.377 179.889 177.584 -0.120 0.000 1.181 686 A CA 2.096 54.043 52.037 -0.149 0.000 0.620 686 A CB -1.211 17.689 19.000 -0.166 0.000 0.819 686 A HN 0.736 nan 8.150 nan 0.000 0.442 687 S N -0.033 115.583 115.700 -0.141 0.000 2.359 687 S HA -0.220 4.259 4.470 0.016 0.000 0.224 687 S C 1.900 176.411 174.600 -0.147 0.000 1.035 687 S CA 1.594 59.694 58.200 -0.166 0.000 1.018 687 S CB -0.330 62.795 63.200 -0.124 0.000 0.876 687 S HN 0.435 nan 8.310 nan 0.000 0.448 688 K N 0.402 120.702 120.400 -0.166 0.000 2.103 688 K HA 0.133 4.462 4.320 0.016 0.000 0.204 688 K C 1.753 178.378 176.600 0.042 0.000 1.052 688 K CA 0.738 56.963 56.287 -0.104 0.000 0.945 688 K CB -0.817 31.579 32.500 -0.174 0.000 0.722 688 K HN 0.446 nan 8.250 nan 0.000 0.443 689 F N 1.752 121.641 119.950 -0.102 0.000 2.046 689 F HA -0.222 4.309 4.527 0.007 0.000 0.297 689 F C 2.543 178.302 175.800 -0.069 0.000 1.123 689 F CA 1.412 59.376 58.000 -0.060 0.000 1.199 689 F CB -1.088 37.871 39.000 -0.068 0.000 0.972 689 F HN 0.039 nan 8.300 nan 0.000 0.474 690 A N 0.317 123.139 122.820 0.003 0.000 1.915 690 A HA -0.262 4.068 4.320 0.016 0.000 0.220 690 A C 2.340 179.989 177.584 0.108 0.000 1.198 690 A CA 2.167 54.060 52.037 -0.241 0.000 0.647 690 A CB -1.349 17.070 19.000 -0.969 0.000 0.825 690 A HN 0.438 nan 8.150 nan 0.000 0.456 691 L N -0.879 120.488 121.223 0.240 0.000 1.990 691 L HA -0.257 4.093 4.340 0.016 0.000 0.213 691 L C 2.578 179.702 176.870 0.423 0.000 1.072 691 L CA 1.908 57.031 54.840 0.471 0.000 0.755 691 L CB -0.676 41.536 42.059 0.255 0.000 0.889 691 L HN 0.467 nan 8.230 nan 0.000 0.432 692 D N 0.019 120.530 120.400 0.186 0.000 2.106 692 D HA -0.177 4.472 4.640 0.016 0.000 0.191 692 D C 2.047 178.419 176.300 0.120 0.000 0.997 692 D CA 1.707 55.769 54.000 0.103 0.000 0.834 692 D CB -0.315 40.451 40.800 -0.057 0.000 0.956 692 D HN 0.277 nan 8.370 nan 0.000 0.448 693 G N -0.593 108.272 108.800 0.108 0.000 2.469 693 G HA2 -0.305 3.664 3.960 0.016 0.000 0.219 693 G HA3 -0.305 3.664 3.960 0.016 0.000 0.219 693 G C 1.667 176.637 174.900 0.117 0.000 1.150 693 G CA 0.895 46.054 45.100 0.100 0.000 0.763 693 G HN 0.353 nan 8.290 nan 0.000 0.561 694 F N 0.430 120.408 119.950 0.047 0.000 2.074 694 F HA 0.174 4.703 4.527 0.004 0.000 0.293 694 F C 2.339 177.984 175.800 -0.259 0.000 1.116 694 F CA 1.073 59.002 58.000 -0.117 0.000 1.212 694 F CB -0.270 38.622 39.000 -0.180 0.000 0.998 694 F HN 0.101 nan 8.300 nan 0.000 0.471 695 F N -0.056 119.922 119.950 0.047 0.000 2.259 695 F HA -0.103 4.437 4.527 0.022 0.000 0.298 695 F C 2.648 178.346 175.800 -0.170 0.000 1.088 695 F CA 1.344 59.296 58.000 -0.081 0.000 1.358 695 F CB -1.077 37.968 39.000 0.076 0.000 1.040 695 F HN -0.119 nan 8.300 nan 0.000 0.505 696 S N -0.943 114.773 115.700 0.026 0.000 2.402 696 S HA -0.138 4.341 4.470 0.016 0.000 0.229 696 S C 2.142 176.685 174.600 -0.095 0.000 1.021 696 S CA 1.598 59.791 58.200 -0.012 0.000 0.974 696 S CB -0.410 62.800 63.200 0.016 0.000 0.800 696 S HN 0.339 nan 8.310 nan 0.000 0.484 697 T N 2.456 116.911 114.554 -0.164 0.000 2.732 697 T HA 0.023 4.383 4.350 0.016 0.000 0.261 697 T C 1.783 176.300 174.700 -0.306 0.000 1.040 697 T CA 0.928 62.909 62.100 -0.199 0.000 1.145 697 T CB -0.406 68.323 68.868 -0.232 0.000 0.866 697 T HN 0.187 nan 8.240 nan 0.000 0.427 698 L N 1.677 122.592 121.223 -0.514 0.000 2.043 698 L HA -0.074 4.275 4.340 0.016 0.000 0.212 698 L C 2.491 178.971 176.870 -0.651 0.000 1.075 698 L CA 1.910 56.340 54.840 -0.683 0.000 0.752 698 L CB -0.514 41.022 42.059 -0.870 0.000 0.891 698 L HN 0.117 nan 8.230 nan 0.000 0.432 699 R N -1.176 119.076 120.500 -0.413 0.000 2.096 699 R HA -0.138 4.212 4.340 0.016 0.000 0.235 699 R C 2.169 178.403 176.300 -0.109 0.000 1.127 699 R CA 1.634 57.593 56.100 -0.236 0.000 0.968 699 R CB -0.277 29.967 30.300 -0.093 0.000 0.861 699 R HN 0.444 nan 8.270 nan 0.000 0.440 700 S N 0.686 116.324 115.700 -0.104 0.000 2.368 700 S HA -0.141 4.339 4.470 0.016 0.000 0.225 700 S C 1.543 176.101 174.600 -0.071 0.000 1.030 700 S CA 1.535 59.695 58.200 -0.067 0.000 0.999 700 S CB -0.144 63.025 63.200 -0.050 0.000 0.844 700 S HN 0.477 nan 8.310 nan 0.000 0.459 701 E N 0.495 120.652 120.200 -0.071 0.000 2.017 701 E HA -0.110 4.249 4.350 0.016 0.000 0.193 701 E C 1.808 178.487 176.600 0.131 0.000 0.997 701 E CA 1.132 57.537 56.400 0.007 0.000 0.804 701 E CB -0.269 29.434 29.700 0.005 0.000 0.757 701 E HN 0.380 nan 8.360 nan 0.000 0.448 702 F N 1.226 121.132 119.950 -0.074 0.000 2.120 702 F HA -0.189 4.350 4.527 0.019 0.000 0.300 702 F C 2.291 178.042 175.800 -0.083 0.000 1.095 702 F CA 0.970 58.932 58.000 -0.062 0.000 1.249 702 F CB -1.166 37.812 39.000 -0.036 0.000 0.995 702 F HN 0.016 nan 8.300 nan 0.000 0.480 703 L N -0.924 120.360 121.223 0.102 0.000 1.990 703 L HA -0.243 4.106 4.340 0.016 0.000 0.213 703 L C 2.543 179.359 176.870 -0.089 0.000 1.072 703 L CA 1.149 55.988 54.840 -0.003 0.000 0.755 703 L CB -1.339 40.702 42.059 -0.030 0.000 0.889 703 L HN -0.038 nan 8.230 nan 0.000 0.432 704 V N 0.061 119.871 119.914 -0.173 0.000 2.427 704 V HA -0.221 3.908 4.120 0.016 0.000 0.248 704 V C 1.901 177.849 176.094 -0.243 0.000 1.051 704 V CA 1.897 63.981 62.300 -0.358 0.000 1.048 704 V CB -0.415 30.997 31.823 -0.684 0.000 0.666 704 V HN 0.459 nan 8.190 nan 0.000 0.456 705 N N 0.335 118.965 118.700 -0.116 0.000 2.467 705 N HA -0.011 4.738 4.740 0.016 0.000 0.184 705 N C 0.409 175.873 175.510 -0.076 0.000 1.106 705 N CA 0.162 53.169 53.050 -0.070 0.000 0.892 705 N CB 0.070 38.542 38.487 -0.024 0.000 0.969 705 N HN 0.348 nan 8.380 nan 0.000 0.454 706 K N -1.222 119.132 120.400 -0.077 0.000 3.071 706 K HA -0.146 4.184 4.320 0.016 0.000 0.265 706 K C -0.886 175.657 176.600 -0.096 0.000 1.060 706 K CA 0.274 56.518 56.287 -0.072 0.000 0.767 706 K CB -2.800 29.661 32.500 -0.066 0.000 1.241 706 K HN 0.008 nan 8.250 nan 0.000 0.486 707 V N 1.672 121.503 119.914 -0.138 0.000 2.439 707 V HA 0.045 4.174 4.120 0.016 0.000 0.271 707 V C 1.177 177.163 176.094 -0.181 0.000 1.040 707 V CA -0.308 61.830 62.300 -0.271 0.000 1.002 707 V CB 1.057 32.499 31.823 -0.634 0.000 1.000 707 V HN 0.247 nan 8.190 nan 0.000 0.477 708 N N 4.654 123.272 118.700 -0.137 0.000 2.994 708 N HA 0.196 4.945 4.740 0.016 0.000 0.306 708 N C -0.786 174.699 175.510 -0.041 0.000 1.348 708 N CA 0.030 53.045 53.050 -0.057 0.000 1.109 708 N CB 0.315 38.772 38.487 -0.049 0.000 1.415 708 N HN 0.474 nan 8.380 nan 0.000 0.529 709 V N 1.137 121.040 119.914 -0.019 0.000 2.357 709 V HA 0.374 4.503 4.120 0.016 0.000 0.284 709 V C 0.071 176.305 176.094 0.233 0.000 1.018 709 V CA -0.939 61.417 62.300 0.092 0.000 0.841 709 V CB 1.243 33.113 31.823 0.079 0.000 0.991 709 V HN 0.462 nan 8.190 nan 0.000 0.437 710 S N 5.971 121.753 115.700 0.136 0.000 2.562 710 S HA 0.787 5.266 4.470 0.016 0.000 0.275 710 S C -0.616 174.044 174.600 0.099 0.000 1.281 710 S CA -0.553 57.713 58.200 0.110 0.000 1.045 710 S CB 1.300 64.535 63.200 0.058 0.000 0.962 710 S HN 0.508 nan 8.310 nan 0.000 0.503 711 I N 1.600 122.213 120.570 0.071 0.000 2.498 711 I HA 0.376 4.555 4.170 0.016 0.000 0.290 711 I C -0.542 175.576 176.117 0.001 0.000 1.032 711 I CA -0.304 61.018 61.300 0.036 0.000 1.073 711 I CB 2.611 40.644 38.000 0.055 0.000 1.251 711 I HN 0.649 nan 8.210 nan 0.000 0.426 712 T N 6.889 121.420 114.554 -0.038 0.000 2.906 712 T HA 0.428 4.787 4.350 0.016 0.000 0.302 712 T C -0.478 174.173 174.700 -0.082 0.000 1.002 712 T CA -0.352 61.716 62.100 -0.053 0.000 0.988 712 T CB 0.753 69.590 68.868 -0.052 0.000 0.972 712 T HN 0.282 nan 8.240 nan 0.000 0.447 713 L N 3.385 124.555 121.223 -0.087 0.000 2.313 713 L HA 0.375 4.724 4.340 0.016 0.000 0.282 713 L C -0.072 176.698 176.870 -0.167 0.000 1.092 713 L CA -0.568 54.206 54.840 -0.110 0.000 0.831 713 L CB 0.405 42.400 42.059 -0.107 0.000 1.159 713 L HN 0.699 nan 8.230 nan 0.000 0.442 714 C N 5.636 124.859 119.300 -0.128 0.000 2.303 714 C HA 0.411 4.880 4.460 0.016 0.000 0.341 714 C C 0.338 175.255 174.990 -0.121 0.000 1.244 714 C CA -0.897 58.043 59.018 -0.130 0.000 1.765 714 C CB -0.236 27.463 27.740 -0.068 0.000 2.379 714 C HN 0.402 nan 8.230 nan 0.000 0.530 715 I N 5.466 125.915 120.570 -0.202 0.000 2.371 715 I HA 0.339 4.518 4.170 0.016 0.000 0.282 715 I C -0.041 176.099 176.117 0.039 0.000 1.031 715 I CA -0.169 61.063 61.300 -0.112 0.000 1.180 715 I CB 0.537 38.374 38.000 -0.273 0.000 1.336 715 I HN 0.527 nan 8.210 nan 0.000 0.467 716 L N 5.290 126.571 121.223 0.097 0.000 2.307 716 L HA 0.624 4.974 4.340 0.016 0.000 0.282 716 L C 1.124 178.083 176.870 0.147 0.000 1.051 716 L CA -0.518 54.413 54.840 0.152 0.000 0.804 716 L CB 1.498 43.648 42.059 0.151 0.000 1.197 716 L HN 0.572 nan 8.230 nan 0.000 0.431 717 G N 2.402 111.280 108.800 0.129 0.000 2.489 717 G HA2 0.219 4.188 3.960 0.016 0.000 0.271 717 G HA3 0.219 4.188 3.960 0.016 0.000 0.271 717 G C -0.099 174.851 174.900 0.084 0.000 1.427 717 G CA -0.821 44.344 45.100 0.108 0.000 1.057 717 G HN 0.465 nan 8.290 nan 0.000 0.532 718 L N 0.817 122.079 121.223 0.065 0.000 2.615 718 L HA 0.072 4.421 4.340 0.016 0.000 0.271 718 L C -0.456 176.427 176.870 0.021 0.000 1.183 718 L CA 0.134 54.989 54.840 0.024 0.000 0.933 718 L CB -0.187 41.868 42.059 -0.006 0.000 1.199 718 L HN 0.138 nan 8.230 nan 0.000 0.487 719 I N 4.233 124.823 120.570 0.035 0.000 2.607 719 I HA 0.157 4.337 4.170 0.016 0.000 0.305 719 I C 0.440 176.561 176.117 0.007 0.000 0.995 719 I CA -0.825 60.508 61.300 0.055 0.000 1.148 719 I CB 1.618 39.670 38.000 0.086 0.000 1.323 719 I HN 0.478 nan 8.210 nan 0.000 0.461 720 D N 2.043 122.449 120.400 0.010 0.000 3.038 720 D HA 0.014 4.664 4.640 0.016 0.000 0.243 720 D C 0.466 176.751 176.300 -0.024 0.000 1.245 720 D CA -0.354 53.636 54.000 -0.017 0.000 0.871 720 D CB -0.529 40.263 40.800 -0.014 0.000 1.089 720 D HN 0.559 nan 8.370 nan 0.000 0.464 721 T N -3.486 111.048 114.554 -0.033 0.000 2.849 721 T HA 0.207 4.566 4.350 0.016 0.000 0.284 721 T C 1.064 175.723 174.700 -0.070 0.000 1.004 721 T CA -0.594 61.478 62.100 -0.047 0.000 1.021 721 T CB 2.006 70.843 68.868 -0.052 0.000 1.013 721 T HN 0.070 nan 8.240 nan 0.000 0.527 722 E N 0.622 120.775 120.200 -0.079 0.000 2.016 722 E HA -0.097 4.263 4.350 0.016 0.000 0.190 722 E C 2.345 178.858 176.600 -0.145 0.000 0.985 722 E CA 1.498 57.843 56.400 -0.093 0.000 0.802 722 E CB -0.639 29.016 29.700 -0.075 0.000 0.762 722 E HN 0.839 nan 8.360 nan 0.000 0.448 723 T N 1.660 116.089 114.554 -0.209 0.000 2.572 723 T HA -0.346 4.014 4.350 0.016 0.000 0.258 723 T C 2.015 176.546 174.700 -0.281 0.000 1.154 723 T CA 2.153 64.035 62.100 -0.363 0.000 1.157 723 T CB -0.681 67.953 68.868 -0.391 0.000 0.856 723 T HN 0.325 nan 8.240 nan 0.000 0.443 724 A N -0.239 122.468 122.820 -0.188 0.000 2.019 724 A HA 0.071 4.401 4.320 0.016 0.000 0.219 724 A C 2.280 179.793 177.584 -0.118 0.000 1.164 724 A CA 1.361 53.311 52.037 -0.145 0.000 0.644 724 A CB -0.557 18.385 19.000 -0.096 0.000 0.805 724 A HN 0.555 nan 8.150 nan 0.000 0.449 725 I N -1.845 118.659 120.570 -0.109 0.000 3.172 725 I HA 0.036 4.215 4.170 0.016 0.000 0.278 725 I C 2.171 178.244 176.117 -0.073 0.000 1.174 725 I CA 0.709 61.958 61.300 -0.085 0.000 1.445 725 I CB 0.007 37.961 38.000 -0.076 0.000 1.175 725 I HN 0.255 nan 8.210 nan 0.000 0.447 726 K N 1.129 121.479 120.400 -0.084 0.000 1.991 726 K HA -0.239 4.090 4.320 0.016 0.000 0.212 726 K C 2.089 178.661 176.600 -0.048 0.000 1.049 726 K CA 1.856 58.103 56.287 -0.067 0.000 0.932 726 K CB -0.264 32.187 32.500 -0.083 0.000 0.717 726 K HN 0.335 nan 8.250 nan 0.000 0.441 727 A N 0.497 123.271 122.820 -0.077 0.000 1.940 727 A HA -0.160 4.169 4.320 0.016 0.000 0.219 727 A C 2.031 179.604 177.584 -0.018 0.000 1.176 727 A CA 2.373 54.399 52.037 -0.017 0.000 0.631 727 A CB -0.940 18.041 19.000 -0.032 0.000 0.814 727 A HN 0.661 nan 8.150 nan 0.000 0.446 728 T N -2.698 111.835 114.554 -0.036 0.000 3.100 728 T HA 0.189 4.548 4.350 0.016 0.000 0.253 728 T C 0.931 175.632 174.700 0.001 0.000 1.118 728 T CA 0.530 62.622 62.100 -0.013 0.000 1.058 728 T CB -0.377 68.487 68.868 -0.006 0.000 0.953 728 T HN 0.251 nan 8.240 nan 0.000 0.515 729 S N 0.981 116.674 115.700 -0.011 0.000 2.575 729 S HA 0.370 4.849 4.470 0.016 0.000 0.295 729 S C 1.702 176.307 174.600 0.008 0.000 1.267 729 S CA 0.885 59.082 58.200 -0.005 0.000 1.074 729 S CB -0.630 62.566 63.200 -0.008 0.000 0.829 729 S HN 1.039 nan 8.310 nan 0.000 0.497 730 G N 3.912 112.721 108.800 0.016 0.000 2.241 730 G HA2 -0.242 3.727 3.960 0.016 0.000 0.244 730 G HA3 -0.242 3.727 3.960 0.016 0.000 0.244 730 G C 0.532 175.453 174.900 0.035 0.000 0.998 730 G CA 0.506 45.620 45.100 0.023 0.000 0.621 730 G HN 0.642 nan 8.290 nan 0.000 0.519 731 I N -1.032 119.565 120.570 0.044 0.000 3.196 731 I HA 0.366 4.545 4.170 0.016 0.000 0.248 731 I C 0.907 177.097 176.117 0.122 0.000 1.105 731 I CA 0.157 61.489 61.300 0.053 0.000 1.482 731 I CB 0.100 38.109 38.000 0.016 0.000 1.400 731 I HN 0.261 nan 8.210 nan 0.000 0.464 732 Y N 1.525 121.811 120.300 -0.023 0.000 2.341 732 Y HA 0.442 5.001 4.550 0.016 0.000 0.337 732 Y C 0.266 176.159 175.900 -0.012 0.000 1.014 732 Y CA -0.696 57.396 58.100 -0.014 0.000 1.111 732 Y CB 1.196 39.637 38.460 -0.032 0.000 1.194 732 Y HN -0.038 nan 8.280 nan 0.000 0.462 733 L N 5.514 126.867 121.223 0.217 0.000 2.766 733 L HA 0.336 4.685 4.340 0.016 0.000 0.242 733 L C 1.032 177.778 176.870 -0.207 0.000 1.136 733 L CA -0.093 54.727 54.840 -0.033 0.000 0.933 733 L CB 0.504 42.587 42.059 0.040 0.000 1.241 733 L HN 0.665 nan 8.230 nan 0.000 0.522 734 G N 0.480 108.962 108.800 -0.530 0.000 2.528 734 G HA2 0.453 4.423 3.960 0.016 0.000 0.289 734 G HA3 0.453 4.423 3.960 0.016 0.000 0.289 734 G C -2.331 172.258 174.900 -0.517 0.000 1.192 734 G CA -0.871 43.955 45.100 -0.457 0.000 0.921 734 G HN -0.127 nan 8.290 nan 0.000 0.512 735 P HA 0.322 nan 4.420 nan 0.000 0.265 735 P C -0.462 176.739 177.300 -0.165 0.000 1.187 735 P CA 0.050 63.056 63.100 -0.156 0.000 0.766 735 P CB 0.919 32.576 31.700 -0.072 0.000 0.820 736 A N 2.501 125.245 122.820 -0.126 0.000 2.330 736 A HA 0.566 4.895 4.320 0.016 0.000 0.327 736 A C 0.131 177.694 177.584 -0.036 0.000 1.155 736 A CA -0.464 51.522 52.037 -0.084 0.000 0.803 736 A CB 0.866 19.813 19.000 -0.088 0.000 1.208 736 A HN 0.445 nan 8.150 nan 0.000 0.477 737 S N 2.457 118.158 115.700 0.001 0.000 2.616 737 S HA 0.642 5.121 4.470 0.016 0.000 0.277 737 S C -2.551 172.129 174.600 0.133 0.000 1.234 737 S CA -0.997 57.237 58.200 0.057 0.000 1.028 737 S CB 0.920 64.147 63.200 0.044 0.000 0.988 737 S HN 0.617 nan 8.310 nan 0.000 0.522 738 P HA 0.171 nan 4.420 nan 0.000 0.276 738 P C 0.329 177.696 177.300 0.112 0.000 1.230 738 P CA -0.399 62.766 63.100 0.107 0.000 0.776 738 P CB 0.459 32.215 31.700 0.092 0.000 0.888 739 K N 3.501 123.935 120.400 0.057 0.000 2.283 739 K HA -0.127 4.203 4.320 0.016 0.000 0.202 739 K C 0.852 177.452 176.600 -0.000 0.000 1.048 739 K CA 1.168 57.470 56.287 0.025 0.000 0.948 739 K CB -0.072 32.431 32.500 0.004 0.000 0.742 739 K HN 0.271 nan 8.250 nan 0.000 0.458 740 E N 1.959 122.169 120.200 0.017 0.000 2.072 740 E HA -0.207 4.152 4.350 0.016 0.000 0.190 740 E C 1.922 178.587 176.600 0.109 0.000 0.982 740 E CA 1.225 57.645 56.400 0.033 0.000 0.803 740 E CB -0.329 29.379 29.700 0.014 0.000 0.755 740 E HN 0.640 nan 8.360 nan 0.000 0.453 741 E N 0.977 121.193 120.200 0.027 0.000 2.007 741 E HA -0.189 4.171 4.350 0.016 0.000 0.194 741 E C 2.182 178.507 176.600 -0.458 0.000 0.999 741 E CA 1.517 57.861 56.400 -0.093 0.000 0.811 741 E CB -0.261 29.450 29.700 0.019 0.000 0.762 741 E HN 0.225 nan 8.360 nan 0.000 0.450 742 C N 0.596 119.394 119.300 -0.836 0.000 2.315 742 C HA -0.369 4.100 4.460 0.016 0.000 0.256 742 C C 2.920 177.617 174.990 -0.488 0.000 1.076 742 C CA 2.349 60.763 59.018 -1.007 0.000 1.845 742 C CB -1.421 26.137 27.740 -0.302 0.000 2.066 742 C HN 0.681 nan 8.230 nan 0.000 0.423 743 A N -0.633 122.057 122.820 -0.217 0.000 1.930 743 A HA -0.005 4.324 4.320 0.016 0.000 0.217 743 A C 2.214 179.735 177.584 -0.105 0.000 1.175 743 A CA 1.665 53.653 52.037 -0.083 0.000 0.627 743 A CB -0.738 18.285 19.000 0.039 0.000 0.815 743 A HN 0.773 nan 8.150 nan 0.000 0.443 744 L N -0.208 120.907 121.223 -0.179 0.000 1.961 744 L HA -0.175 4.175 4.340 0.016 0.000 0.210 744 L C 2.325 178.941 176.870 -0.424 0.000 1.072 744 L CA 2.403 56.953 54.840 -0.485 0.000 0.749 744 L CB -0.936 40.749 42.059 -0.623 0.000 0.889 744 L HN 0.411 nan 8.230 nan 0.000 0.432 745 E N 0.300 120.258 120.200 -0.403 0.000 2.147 745 E HA -0.283 4.076 4.350 0.016 0.000 0.199 745 E C 2.201 178.643 176.600 -0.264 0.000 1.005 745 E CA 1.792 57.986 56.400 -0.343 0.000 0.810 745 E CB -0.314 29.175 29.700 -0.353 0.000 0.736 745 E HN 0.635 nan 8.360 nan 0.000 0.460 746 I N 0.599 121.024 120.570 -0.241 0.000 2.113 746 I HA -0.306 3.873 4.170 0.016 0.000 0.238 746 I C 2.518 178.547 176.117 -0.147 0.000 1.070 746 I CA 1.034 62.240 61.300 -0.156 0.000 1.332 746 I CB -0.362 37.567 38.000 -0.118 0.000 1.044 746 I HN 0.054 nan 8.210 nan 0.000 0.402 747 I N 0.985 121.460 120.570 -0.159 0.000 2.113 747 I HA -0.381 3.798 4.170 0.016 0.000 0.242 747 I C 2.541 178.553 176.117 -0.174 0.000 1.064 747 I CA 1.841 63.060 61.300 -0.135 0.000 1.320 747 I CB -0.491 37.429 38.000 -0.134 0.000 1.028 747 I HN 0.213 nan 8.210 nan 0.000 0.406 748 K N 0.653 120.821 120.400 -0.386 0.000 2.103 748 K HA -0.116 4.214 4.320 0.016 0.000 0.207 748 K C 2.221 178.742 176.600 -0.132 0.000 1.048 748 K CA 1.535 57.546 56.287 -0.460 0.000 0.930 748 K CB -0.706 31.315 32.500 -0.799 0.000 0.716 748 K HN 0.496 nan 8.250 nan 0.000 0.444 749 G N 1.077 109.800 108.800 -0.128 0.000 2.418 749 G HA2 -0.239 3.731 3.960 0.016 0.000 0.217 749 G HA3 -0.239 3.731 3.960 0.016 0.000 0.217 749 G C 1.492 176.373 174.900 -0.031 0.000 1.158 749 G CA 1.271 46.334 45.100 -0.063 0.000 0.771 749 G HN 0.229 nan 8.290 nan 0.000 0.545 750 T N 1.372 115.902 114.554 -0.041 0.000 2.904 750 T HA 0.159 4.518 4.350 0.016 0.000 0.267 750 T C 2.785 177.495 174.700 0.016 0.000 1.059 750 T CA 1.186 63.274 62.100 -0.020 0.000 1.137 750 T CB -0.206 68.640 68.868 -0.036 0.000 0.879 750 T HN 0.357 nan 8.240 nan 0.000 0.467 751 A N 1.469 124.319 122.820 0.049 0.000 1.898 751 A HA 0.085 4.414 4.320 0.016 0.000 0.216 751 A C 2.024 179.659 177.584 0.086 0.000 1.181 751 A CA 1.064 53.161 52.037 0.100 0.000 0.620 751 A CB -0.708 18.433 19.000 0.235 0.000 0.819 751 A HN 0.493 nan 8.150 nan 0.000 0.442 752 L N -1.441 119.835 121.223 0.088 0.000 2.610 752 L HA 0.094 4.443 4.340 0.016 0.000 0.232 752 L C 0.425 177.318 176.870 0.038 0.000 1.149 752 L CA 0.099 54.980 54.840 0.069 0.000 0.872 752 L CB -0.272 41.833 42.059 0.077 0.000 0.992 752 L HN 0.376 nan 8.230 nan 0.000 0.447 753 R N -0.006 120.512 120.500 0.029 0.000 3.423 753 R HA -0.169 4.180 4.340 0.016 0.000 0.271 753 R C -0.288 176.023 176.300 0.018 0.000 1.093 753 R CA 0.290 56.403 56.100 0.022 0.000 0.730 753 R CB -2.104 28.211 30.300 0.024 0.000 1.190 753 R HN 0.506 nan 8.270 nan 0.000 0.437 754 Q N 0.110 119.916 119.800 0.010 0.000 2.259 754 Q HA 0.102 4.451 4.340 0.016 0.000 0.246 754 Q C 0.561 176.562 176.000 0.001 0.000 0.920 754 Q CA -0.778 55.031 55.803 0.009 0.000 0.895 754 Q CB 0.896 29.637 28.738 0.004 0.000 1.220 754 Q HN 0.055 nan 8.270 nan 0.000 0.439 755 D N 1.158 121.563 120.400 0.009 0.000 2.117 755 D HA -0.081 4.568 4.640 0.016 0.000 0.198 755 D C -0.152 176.134 176.300 -0.024 0.000 0.982 755 D CA 1.468 55.471 54.000 0.004 0.000 0.828 755 D CB 0.395 41.206 40.800 0.019 0.000 0.967 755 D HN 0.450 nan 8.370 nan 0.000 0.464 756 E N -0.786 119.396 120.200 -0.031 0.000 2.393 756 E HA 0.420 4.779 4.350 0.016 0.000 0.273 756 E C -0.756 175.769 176.600 -0.125 0.000 0.918 756 E CA -0.691 55.634 56.400 -0.124 0.000 0.773 756 E CB 2.731 32.370 29.700 -0.102 0.000 1.275 756 E HN -0.158 nan 8.360 nan 0.000 0.451 757 M N 3.036 122.477 119.600 -0.265 0.000 2.213 757 M HA 0.278 4.768 4.480 0.016 0.000 0.243 757 M C -2.362 173.800 176.300 -0.230 0.000 0.979 757 M CA -0.448 54.763 55.300 -0.149 0.000 1.037 757 M CB 0.574 33.111 32.600 -0.105 0.000 2.200 757 M HN 0.552 nan 8.290 nan 0.000 0.465 758 Y N 4.115 124.410 120.300 -0.008 0.000 2.326 758 Y HA 0.426 4.985 4.550 0.015 0.000 0.337 758 Y C -0.946 174.998 175.900 0.075 0.000 1.023 758 Y CA -0.102 57.999 58.100 0.002 0.000 1.143 758 Y CB 1.192 39.605 38.460 -0.078 0.000 1.183 758 Y HN 0.543 nan 8.280 nan 0.000 0.485 759 Y N 4.186 124.529 120.300 0.071 0.000 2.445 759 Y HA 0.461 5.020 4.550 0.015 0.000 0.332 759 Y C -0.552 175.382 175.900 0.058 0.000 1.037 759 Y CA -0.877 57.247 58.100 0.040 0.000 1.296 759 Y CB 0.822 39.282 38.460 0.000 0.000 1.099 759 Y HN 0.398 nan 8.280 nan 0.000 0.496 760 V N 1.645 121.443 119.914 -0.192 0.000 3.261 760 V HA 0.582 4.711 4.120 0.016 0.000 0.330 760 V C 0.779 176.791 176.094 -0.136 0.000 1.461 760 V CA 0.293 62.542 62.300 -0.086 0.000 1.127 760 V CB 0.456 32.313 31.823 0.056 0.000 1.044 760 V HN 1.191 nan 8.190 nan 0.000 0.499 761 G N -0.130 108.496 108.800 -0.290 0.000 2.157 761 G HA2 -0.115 3.854 3.960 0.016 0.000 0.239 761 G HA3 -0.115 3.854 3.960 0.016 0.000 0.239 761 G C 0.078 174.915 174.900 -0.105 0.000 0.982 761 G CA 0.547 45.533 45.100 -0.190 0.000 0.650 761 G HN 1.691 nan 8.290 nan 0.000 0.527 762 S N -1.266 114.367 115.700 -0.113 0.000 2.548 762 S HA 0.516 4.995 4.470 0.016 0.000 0.278 762 S C 1.303 175.802 174.600 -0.169 0.000 1.150 762 S CA 0.345 58.506 58.200 -0.065 0.000 0.907 762 S CB 0.684 63.918 63.200 0.057 0.000 1.108 762 S HN 0.645 nan 8.310 nan 0.000 0.459 763 R N 2.024 122.315 120.500 -0.348 0.000 2.159 763 R HA -0.067 4.282 4.340 0.016 0.000 0.237 763 R C 0.789 176.824 176.300 -0.442 0.000 1.131 763 R CA 1.761 57.524 56.100 -0.562 0.000 0.982 763 R CB -0.238 29.543 30.300 -0.865 0.000 0.868 763 R HN 0.722 nan 8.270 nan 0.000 0.453 764 W N 0.135 121.479 121.300 0.074 0.000 2.846 764 W HA 0.182 4.851 4.660 0.014 0.000 0.273 764 W C 2.109 178.661 176.519 0.055 0.000 1.081 764 W CA -0.459 56.969 57.345 0.139 0.000 1.692 764 W CB -0.603 28.908 29.460 0.084 0.000 1.106 764 W HN -0.281 nan 8.180 nan 0.000 0.577 765 V N 2.182 122.244 119.914 0.246 0.000 2.418 765 V HA -0.300 3.829 4.120 0.016 0.000 0.258 765 V C -0.684 175.361 176.094 -0.081 0.000 1.088 765 V CA 2.097 64.454 62.300 0.095 0.000 1.091 765 V CB -2.026 29.846 31.823 0.082 0.000 0.669 765 V HN -0.004 nan 8.190 nan 0.000 0.461 766 P HA -0.172 nan 4.420 nan 0.000 0.217 766 P C 1.253 178.084 177.300 -0.782 0.000 1.148 766 P CA 1.584 64.235 63.100 -0.748 0.000 0.828 766 P CB -0.111 31.083 31.700 -0.843 0.000 0.783 767 Y N -1.483 118.705 120.300 -0.185 0.000 2.395 767 Y HA 0.004 4.563 4.550 0.016 0.000 0.293 767 Y C 2.147 178.003 175.900 -0.073 0.000 1.123 767 Y CA 0.725 58.763 58.100 -0.103 0.000 1.227 767 Y CB -1.089 37.385 38.460 0.024 0.000 1.012 767 Y HN -0.114 nan 8.280 nan 0.000 0.552 768 L N -0.910 120.350 121.223 0.062 0.000 2.240 768 L HA -0.108 4.242 4.340 0.016 0.000 0.211 768 L C 1.647 178.515 176.870 -0.005 0.000 1.106 768 L CA 0.823 55.685 54.840 0.037 0.000 0.793 768 L CB -0.387 41.702 42.059 0.049 0.000 0.927 768 L HN 0.211 nan 8.230 nan 0.000 0.446 769 L N -0.619 120.563 121.223 -0.068 0.000 2.558 769 L HA 0.093 4.442 4.340 0.016 0.000 0.225 769 L C 2.254 179.110 176.870 -0.022 0.000 1.128 769 L CA 0.433 55.255 54.840 -0.029 0.000 0.868 769 L CB -0.521 41.537 42.059 -0.001 0.000 1.006 769 L HN 0.228 nan 8.230 nan 0.000 0.454 770 G N -0.990 107.751 108.800 -0.099 0.000 2.880 770 G HA2 -0.150 3.819 3.960 0.016 0.000 0.209 770 G HA3 -0.150 3.819 3.960 0.016 0.000 0.209 770 G C 0.583 175.508 174.900 0.042 0.000 1.157 770 G CA -0.209 44.865 45.100 -0.043 0.000 0.779 770 G HN 0.407 nan 8.290 nan 0.000 0.539 771 N N 0.010 118.732 118.700 0.038 0.000 2.641 771 N HA -0.117 4.633 4.740 0.016 0.000 0.267 771 N C -1.460 174.083 175.510 0.055 0.000 1.087 771 N CA 0.589 53.667 53.050 0.047 0.000 0.731 771 N CB -0.321 38.194 38.487 0.047 0.000 0.886 771 N HN 0.150 nan 8.380 nan 0.000 0.547 772 P HA -0.096 nan 4.420 nan 0.000 0.216 772 P C 1.418 178.750 177.300 0.053 0.000 1.150 772 P CA 1.893 65.026 63.100 0.055 0.000 0.843 772 P CB -0.135 31.593 31.700 0.047 0.000 0.787 773 G N -0.612 108.218 108.800 0.050 0.000 2.471 773 G HA2 -0.230 3.739 3.960 0.016 0.000 0.219 773 G HA3 -0.230 3.739 3.960 0.016 0.000 0.219 773 G C 1.712 176.647 174.900 0.059 0.000 1.125 773 G CA 0.262 45.393 45.100 0.051 0.000 0.775 773 G HN 0.240 nan 8.290 nan 0.000 0.548 774 R N -0.002 120.533 120.500 0.059 0.000 2.115 774 R HA 0.080 4.430 4.340 0.016 0.000 0.226 774 R C 2.341 178.689 176.300 0.080 0.000 1.100 774 R CA 1.149 57.288 56.100 0.065 0.000 0.980 774 R CB -0.096 30.238 30.300 0.056 0.000 0.875 774 R HN 0.221 nan 8.270 nan 0.000 0.445 775 K N 0.260 120.707 120.400 0.079 0.000 2.007 775 K HA -0.005 4.324 4.320 0.016 0.000 0.206 775 K C 1.909 178.580 176.600 0.118 0.000 1.047 775 K CA 1.361 57.700 56.287 0.085 0.000 0.937 775 K CB -0.104 32.432 32.500 0.060 0.000 0.718 775 K HN 0.055 nan 8.250 nan 0.000 0.438 776 I N 0.676 121.309 120.570 0.104 0.000 2.068 776 I HA -0.396 3.783 4.170 0.016 0.000 0.238 776 I C 2.240 178.460 176.117 0.172 0.000 1.046 776 I CA 1.365 62.748 61.300 0.139 0.000 1.306 776 I CB -0.314 37.746 38.000 0.099 0.000 1.023 776 I HN 0.223 nan 8.210 nan 0.000 0.399 777 M N -0.166 119.509 119.600 0.124 0.000 2.213 777 M HA -0.186 4.303 4.480 0.016 0.000 0.263 777 M C 2.194 178.570 176.300 0.127 0.000 1.062 777 M CA 1.669 57.034 55.300 0.109 0.000 1.105 777 M CB -1.234 31.415 32.600 0.082 0.000 1.385 777 M HN 0.305 nan 8.290 nan 0.000 0.417 778 E N -0.656 119.630 120.200 0.144 0.000 2.028 778 E HA -0.192 4.167 4.350 0.016 0.000 0.191 778 E C 1.904 178.623 176.600 0.198 0.000 0.988 778 E CA 1.120 57.612 56.400 0.153 0.000 0.799 778 E CB -0.305 29.473 29.700 0.130 0.000 0.755 778 E HN 0.429 nan 8.360 nan 0.000 0.447 779 F N 1.338 121.327 119.950 0.066 0.000 2.126 779 F HA -0.230 4.306 4.527 0.015 0.000 0.299 779 F C 1.951 177.803 175.800 0.086 0.000 1.096 779 F CA 1.222 59.261 58.000 0.065 0.000 1.255 779 F CB 0.076 39.105 39.000 0.049 0.000 0.997 779 F HN -0.062 nan 8.300 nan 0.000 0.479 780 L N -0.826 120.426 121.223 0.049 0.000 2.156 780 L HA -0.159 4.190 4.340 0.016 0.000 0.208 780 L C 2.386 179.249 176.870 -0.012 0.000 1.095 780 L CA 1.005 55.813 54.840 -0.053 0.000 0.770 780 L CB -0.661 41.424 42.059 0.043 0.000 0.914 780 L HN 0.024 nan 8.230 nan 0.000 0.439 781 S N 0.069 115.809 115.700 0.066 0.000 2.423 781 S HA -0.093 4.386 4.470 0.016 0.000 0.231 781 S C 2.202 176.946 174.600 0.240 0.000 1.014 781 S CA 0.953 59.226 58.200 0.121 0.000 0.965 781 S CB -0.164 63.123 63.200 0.145 0.000 0.785 781 S HN 0.480 nan 8.310 nan 0.000 0.495 782 A N 2.054 125.006 122.820 0.221 0.000 1.877 782 A HA 0.111 4.440 4.320 0.016 0.000 0.216 782 A C 2.423 180.227 177.584 0.367 0.000 1.186 782 A CA 1.619 53.874 52.037 0.362 0.000 0.620 782 A CB -1.321 17.795 19.000 0.194 0.000 0.822 782 A HN 0.516 nan 8.150 nan 0.000 0.443 783 A N 0.079 122.964 122.820 0.108 0.000 2.001 783 A HA -0.269 4.060 4.320 0.016 0.000 0.224 783 A C 1.660 179.284 177.584 0.066 0.000 1.203 783 A CA 1.986 54.060 52.037 0.062 0.000 0.667 783 A CB -0.587 18.389 19.000 -0.040 0.000 0.823 783 A HN 0.628 nan 8.150 nan 0.000 0.473 784 E N -1.901 118.330 120.200 0.052 0.000 2.437 784 E HA 0.106 4.465 4.350 0.016 0.000 0.189 784 E C -0.819 175.685 176.600 -0.161 0.000 1.054 784 E CA -0.144 56.228 56.400 -0.047 0.000 0.874 784 E CB -0.014 29.644 29.700 -0.071 0.000 1.011 784 E HN 0.742 nan 8.360 nan 0.000 0.474 785 Y N 0.948 121.075 120.300 -0.287 0.000 2.376 785 Y HA 0.165 4.722 4.550 0.012 0.000 0.325 785 Y C 0.756 176.267 175.900 -0.649 0.000 1.199 785 Y CA -0.746 56.963 58.100 -0.651 0.000 1.206 785 Y CB 0.963 38.598 38.460 -1.375 0.000 1.229 785 Y HN -0.134 nan 8.280 nan 0.000 0.480 786 N N 2.151 120.606 118.700 -0.408 0.000 2.918 786 N HA 0.080 4.830 4.740 0.016 0.000 0.247 786 N C -0.072 175.336 175.510 -0.170 0.000 1.117 786 N CA -0.337 52.586 53.050 -0.212 0.000 1.005 786 N CB 0.165 38.569 38.487 -0.139 0.000 1.297 786 N HN 0.694 nan 8.380 nan 0.000 0.513 787 W N 1.436 122.780 121.300 0.073 0.000 2.364 787 W HA -0.140 4.529 4.660 0.014 0.000 0.281 787 W C 1.542 178.078 176.519 0.029 0.000 1.219 787 W CA -0.160 57.212 57.345 0.045 0.000 1.220 787 W CB 0.110 29.581 29.460 0.018 0.000 1.127 787 W HN 0.493 nan 8.180 nan 0.000 0.556 788 D N 0.319 120.836 120.400 0.195 0.000 2.127 788 D HA -0.179 4.470 4.640 0.016 0.000 0.190 788 D C 0.901 177.257 176.300 0.093 0.000 1.000 788 D CA 1.293 55.363 54.000 0.118 0.000 0.839 788 D CB -0.866 39.976 40.800 0.070 0.000 0.955 788 D HN 0.175 nan 8.370 nan 0.000 0.446 789 N N 0.000 118.734 118.700 0.057 0.000 1.763 789 N HA 0.000 4.749 4.740 0.016 0.000 0.220 789 N CA 0.000 53.077 53.050 0.045 0.000 0.885 789 N CB 0.000 38.489 38.487 0.004 0.000 1.341 789 N HN 0.000 nan 8.380 nan 0.000 0.667