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 3nhb_1_A DATA FIRST_RESID 550 DATA SEQUENCE LVPRGSHMFI DMENMFDLLK EETEVKDLPG AGPLRFQKGR IEFENVHFSY DATA SEQUENCE ADXRETLQDV SFTVMPGQTL ALVGPSGAGK STILRLLFRF YDISSGCIRI DATA SEQUENCE DGQDISQVTQ ASLRSHIGVV PQDTVLFNDT IADNIRYGRV TAGNDEVEAA DATA SEQUENCE AQAAGIHDAI MAFPEGYRTQ VGERGLKLSG GEKQRVAIAR TILKAPGIIL DATA SEQUENCE LDEATSALDT SNERAIQASL AKVCANRTTI VVAHRLSTVV NADQILVIKD DATA SEQUENCE GCIVERGRHE ALLSRGGVYA DMWQLQQGQ 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 550 L HA 0.000 nan 4.340 nan 0.000 0.249 550 L C 0.000 176.853 176.870 -0.028 0.000 1.165 550 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 550 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 551 V N 2.575 122.472 119.914 -0.029 0.000 2.442 551 V HA 0.512 4.638 4.120 0.010 0.000 0.272 551 V C -1.331 174.737 176.094 -0.043 0.000 0.989 551 V CA -0.677 61.602 62.300 -0.036 0.000 1.123 551 V CB -1.037 30.765 31.823 -0.034 0.000 1.008 551 V HN 0.711 nan 8.190 nan 0.000 0.469 552 P HA 0.426 nan 4.420 nan 0.000 0.271 552 P C -0.571 176.707 177.300 -0.038 0.000 1.216 552 P CA -0.004 63.070 63.100 -0.043 0.000 0.771 552 P CB 1.094 32.779 31.700 -0.025 0.000 0.864 553 R N 1.007 121.508 120.500 0.002 0.000 2.950 553 R HA 0.670 5.016 4.340 0.010 0.000 0.253 553 R C 0.793 177.166 176.300 0.121 0.000 1.168 553 R CA -0.089 56.024 56.100 0.022 0.000 1.014 553 R CB 0.603 30.913 30.300 0.017 0.000 1.228 553 R HN 0.753 nan 8.270 nan 0.000 0.487 554 G N 0.550 109.415 108.800 0.108 0.000 2.566 554 G HA2 -0.406 3.560 3.960 0.010 0.000 0.280 554 G HA3 -0.406 3.560 3.960 0.010 0.000 0.280 554 G C 0.895 175.908 174.900 0.188 0.000 1.225 554 G CA 0.922 46.115 45.100 0.154 0.000 0.966 554 G HN 0.706 nan 8.290 nan 0.000 0.560 555 S N -0.768 115.010 115.700 0.130 0.000 2.400 555 S HA -0.181 4.295 4.470 0.010 0.000 0.232 555 S C 1.813 176.435 174.600 0.036 0.000 1.025 555 S CA 2.312 60.571 58.200 0.099 0.000 0.993 555 S CB -0.593 62.543 63.200 -0.105 0.000 0.808 555 S HN 0.869 nan 8.310 nan 0.000 0.478 556 H N 2.377 121.483 119.070 0.061 0.000 2.489 556 H HA 0.046 4.608 4.556 0.010 0.000 0.295 556 H C 2.149 177.448 175.328 -0.048 0.000 1.082 556 H CA 1.607 57.662 56.048 0.011 0.000 1.295 556 H CB -0.605 29.151 29.762 -0.010 0.000 1.380 556 H HN 0.726 nan 8.280 nan 0.000 0.548 557 M N -1.640 117.929 119.600 -0.050 0.000 2.557 557 M HA 0.032 4.518 4.480 0.010 0.000 0.259 557 M C 0.450 176.492 176.300 -0.430 0.000 1.086 557 M CA 1.536 56.661 55.300 -0.292 0.000 1.096 557 M CB 0.039 32.349 32.600 -0.484 0.000 1.424 557 M HN 0.055 nan 8.290 nan 0.000 0.488 558 F N 0.688 120.648 119.950 0.016 0.000 2.678 558 F HA 0.463 4.996 4.527 0.010 0.000 0.305 558 F C 0.702 176.501 175.800 -0.001 0.000 1.090 558 F CA -0.713 57.289 58.000 0.003 0.000 1.272 558 F CB 0.304 39.299 39.000 -0.009 0.000 1.060 558 F HN -0.035 nan 8.300 nan 0.000 0.576 559 I N 1.560 122.203 120.570 0.122 0.000 2.683 559 I HA -0.099 4.077 4.170 0.010 0.000 0.286 559 I C 0.185 176.343 176.117 0.069 0.000 1.175 559 I CA 0.229 61.574 61.300 0.074 0.000 1.429 559 I CB 0.256 38.283 38.000 0.046 0.000 1.371 559 I HN -0.036 nan 8.210 nan 0.000 0.569 560 D N 6.792 127.231 120.400 0.065 0.000 2.347 560 D HA 0.070 4.716 4.640 0.010 0.000 0.235 560 D C 0.751 177.094 176.300 0.071 0.000 1.149 560 D CA -0.300 53.741 54.000 0.068 0.000 0.850 560 D CB 1.204 42.044 40.800 0.066 0.000 1.061 560 D HN 0.513 nan 8.370 nan 0.000 0.487 561 M N 3.227 122.879 119.600 0.088 0.000 2.144 561 M HA -0.189 4.297 4.480 0.010 0.000 0.260 561 M C 1.625 178.062 176.300 0.228 0.000 1.067 561 M CA 1.652 57.024 55.300 0.121 0.000 1.095 561 M CB 0.091 32.797 32.600 0.176 0.000 1.365 561 M HN 0.571 nan 8.290 nan 0.000 0.406 562 E N -0.285 120.040 120.200 0.208 0.000 2.072 562 E HA -0.251 4.105 4.350 0.010 0.000 0.191 562 E C 1.678 178.387 176.600 0.182 0.000 0.985 562 E CA 1.458 57.993 56.400 0.225 0.000 0.801 562 E CB -0.132 29.642 29.700 0.124 0.000 0.750 562 E HN 0.581 nan 8.360 nan 0.000 0.452 563 N N -0.138 118.629 118.700 0.111 0.000 2.149 563 N HA -0.165 4.581 4.740 0.010 0.000 0.188 563 N C 1.694 177.239 175.510 0.059 0.000 1.019 563 N CA 1.438 54.534 53.050 0.076 0.000 0.857 563 N CB 0.004 38.521 38.487 0.049 0.000 0.997 563 N HN 0.156 nan 8.380 nan 0.000 0.426 564 M N -0.643 118.972 119.600 0.025 0.000 2.099 564 M HA -0.063 4.423 4.480 0.010 0.000 0.262 564 M C 1.658 177.897 176.300 -0.102 0.000 1.067 564 M CA 1.074 56.330 55.300 -0.074 0.000 1.124 564 M CB -1.309 31.187 32.600 -0.173 0.000 1.353 564 M HN 0.119 nan 8.290 nan 0.000 0.410 565 F N 1.573 121.537 119.950 0.024 0.000 2.095 565 F HA -0.253 4.280 4.527 0.010 0.000 0.298 565 F C 2.242 178.055 175.800 0.022 0.000 1.104 565 F CA 1.608 59.621 58.000 0.022 0.000 1.232 565 F CB -0.950 38.062 39.000 0.020 0.000 0.987 565 F HN 0.229 nan 8.300 nan 0.000 0.475 566 D N 0.206 120.731 120.400 0.207 0.000 2.123 566 D HA -0.171 4.475 4.640 0.010 0.000 0.196 566 D C 2.357 178.705 176.300 0.080 0.000 0.992 566 D CA 1.273 55.345 54.000 0.120 0.000 0.833 566 D CB -0.576 40.277 40.800 0.088 0.000 0.954 566 D HN 0.237 nan 8.370 nan 0.000 0.455 567 L N 0.167 121.424 121.223 0.056 0.000 2.376 567 L HA -0.034 4.313 4.340 0.010 0.000 0.219 567 L C 2.213 179.103 176.870 0.033 0.000 1.133 567 L CA 0.169 55.029 54.840 0.034 0.000 0.816 567 L CB -0.162 41.906 42.059 0.015 0.000 0.933 567 L HN 0.024 nan 8.230 nan 0.000 0.449 568 L N 0.462 121.707 121.223 0.037 0.000 2.549 568 L HA -0.088 4.258 4.340 0.010 0.000 0.229 568 L C 1.502 178.410 176.870 0.064 0.000 1.158 568 L CA 0.317 55.181 54.840 0.040 0.000 0.842 568 L CB -0.493 41.590 42.059 0.039 0.000 0.952 568 L HN 0.261 nan 8.230 nan 0.000 0.452 569 K N 1.180 121.622 120.400 0.071 0.000 2.350 569 K HA 0.009 4.335 4.320 0.010 0.000 0.279 569 K C 0.398 177.037 176.600 0.064 0.000 1.027 569 K CA 0.036 56.365 56.287 0.069 0.000 0.969 569 K CB 1.183 33.722 32.500 0.065 0.000 0.954 569 K HN 0.205 nan 8.250 nan 0.000 0.474 570 E N 1.799 122.041 120.200 0.069 0.000 2.046 570 E HA -0.173 4.183 4.350 0.010 0.000 0.190 570 E C -0.074 176.580 176.600 0.091 0.000 0.982 570 E CA 0.959 57.406 56.400 0.078 0.000 0.800 570 E CB -0.062 29.686 29.700 0.080 0.000 0.756 570 E HN 0.677 nan 8.360 nan 0.000 0.449 571 E N 1.126 121.376 120.200 0.084 0.000 2.259 571 E HA 0.072 4.428 4.350 0.010 0.000 0.281 571 E C -1.117 175.503 176.600 0.034 0.000 1.037 571 E CA 0.211 56.653 56.400 0.071 0.000 0.854 571 E CB 1.245 30.971 29.700 0.043 0.000 1.051 571 E HN -0.121 nan 8.360 nan 0.000 0.409 572 T N 5.014 119.591 114.554 0.038 0.000 3.410 572 T HA 0.204 4.560 4.350 0.010 0.000 0.328 572 T C -0.460 174.248 174.700 0.012 0.000 1.567 572 T CA -0.452 61.671 62.100 0.039 0.000 1.626 572 T CB -0.129 68.786 68.868 0.079 0.000 0.939 572 T HN 0.457 nan 8.240 nan 0.000 0.656 573 E N 0.649 120.817 120.200 -0.052 0.000 4.495 573 E HA 0.418 4.774 4.350 0.010 0.000 0.377 573 E C -0.190 176.363 176.600 -0.077 0.000 1.395 573 E CA -0.586 55.739 56.400 -0.125 0.000 2.229 573 E CB 0.698 30.269 29.700 -0.216 0.000 1.608 573 E HN 0.191 nan 8.360 nan 0.000 0.797 574 V N 1.338 121.186 119.914 -0.111 0.000 2.459 574 V HA 0.225 4.351 4.120 0.010 0.000 0.295 574 V C -0.109 175.950 176.094 -0.058 0.000 1.029 574 V CA -0.694 61.560 62.300 -0.075 0.000 0.874 574 V CB 1.337 33.096 31.823 -0.107 0.000 0.985 574 V HN 0.502 nan 8.190 nan 0.000 0.438 575 K N 1.658 122.037 120.400 -0.035 0.000 2.207 575 K HA 0.573 4.899 4.320 0.010 0.000 0.255 575 K C -1.178 175.405 176.600 -0.028 0.000 0.941 575 K CA -0.801 55.469 56.287 -0.029 0.000 0.825 575 K CB 1.989 34.478 32.500 -0.017 0.000 1.119 575 K HN 0.423 nan 8.250 nan 0.000 0.430 576 D N 2.781 123.164 120.400 -0.030 0.000 2.425 576 D HA 0.105 4.751 4.640 0.010 0.000 0.247 576 D C 0.209 176.497 176.300 -0.019 0.000 1.147 576 D CA 0.025 54.009 54.000 -0.027 0.000 0.879 576 D CB 0.596 41.380 40.800 -0.026 0.000 1.179 576 D HN 0.380 nan 8.370 nan 0.000 0.456 577 L N 3.759 124.972 121.223 -0.018 0.000 2.417 577 L HA 0.257 4.603 4.340 0.010 0.000 0.268 577 L C -1.869 174.994 176.870 -0.012 0.000 1.158 577 L CA -1.788 53.044 54.840 -0.014 0.000 0.819 577 L CB 0.007 42.058 42.059 -0.013 0.000 1.112 577 L HN 0.122 nan 8.230 nan 0.000 0.458 578 P HA 0.038 nan 4.420 nan 0.000 0.264 578 P C 0.772 178.067 177.300 -0.009 0.000 1.193 578 P CA 0.700 63.795 63.100 -0.009 0.000 0.763 578 P CB 0.712 32.407 31.700 -0.008 0.000 0.810 579 G N 2.098 110.893 108.800 -0.008 0.000 2.184 579 G HA2 -0.258 3.708 3.960 0.010 0.000 0.264 579 G HA3 -0.258 3.708 3.960 0.010 0.000 0.264 579 G C 0.527 175.422 174.900 -0.007 0.000 0.975 579 G CA 0.054 45.150 45.100 -0.007 0.000 0.642 579 G HN 0.877 nan 8.290 nan 0.000 0.536 580 A N 0.301 123.116 122.820 -0.009 0.000 2.587 580 A HA 0.545 4.872 4.320 0.010 0.000 0.235 580 A C 1.222 178.803 177.584 -0.005 0.000 1.044 580 A CA 1.520 53.552 52.037 -0.009 0.000 0.754 580 A CB 0.219 19.211 19.000 -0.012 0.000 0.968 580 A HN 1.838 nan 8.150 nan 0.000 0.509 581 G N 1.584 110.384 108.800 -0.001 0.000 2.552 581 G HA2 0.689 4.655 3.960 0.010 0.000 0.318 581 G HA3 0.689 4.655 3.960 0.010 0.000 0.318 581 G C -2.737 172.170 174.900 0.012 0.000 1.240 581 G CA -1.569 43.534 45.100 0.004 0.000 1.002 581 G HN 0.623 nan 8.290 nan 0.000 0.493 582 P HA 0.154 nan 4.420 nan 0.000 0.271 582 P C -0.134 177.203 177.300 0.062 0.000 1.218 582 P CA -0.584 62.542 63.100 0.044 0.000 0.780 582 P CB 1.216 32.947 31.700 0.053 0.000 0.901 583 L N 3.907 125.185 121.223 0.093 0.000 2.601 583 L HA -0.030 4.316 4.340 0.010 0.000 0.277 583 L C 0.637 177.570 176.870 0.106 0.000 1.219 583 L CA 0.746 55.650 54.840 0.106 0.000 0.915 583 L CB -0.528 41.639 42.059 0.180 0.000 1.160 583 L HN 0.280 nan 8.230 nan 0.000 0.494 584 R N 5.437 125.966 120.500 0.048 0.000 2.608 584 R HA 0.164 4.510 4.340 0.010 0.000 0.277 584 R C -0.824 175.467 176.300 -0.015 0.000 1.341 584 R CA -0.272 55.844 56.100 0.027 0.000 1.199 584 R CB -0.088 30.213 30.300 0.001 0.000 1.156 584 R HN 0.530 nan 8.270 nan 0.000 0.558 585 F N 2.062 121.887 119.950 -0.210 0.000 2.438 585 F HA 0.053 4.585 4.527 0.009 0.000 0.356 585 F C 0.872 176.561 175.800 -0.185 0.000 1.099 585 F CA 0.408 58.208 58.000 -0.332 0.000 1.185 585 F CB 0.928 39.402 39.000 -0.878 0.000 1.115 585 F HN 0.453 nan 8.300 nan 0.000 0.526 586 Q N 3.554 122.996 119.800 -0.596 0.000 2.490 586 Q HA 0.237 4.583 4.340 0.010 0.000 0.190 586 Q C 0.590 176.322 176.000 -0.447 0.000 0.969 586 Q CA 0.281 55.879 55.803 -0.343 0.000 0.844 586 Q CB 0.304 28.896 28.738 -0.244 0.000 1.050 586 Q HN 0.568 nan 8.270 nan 0.000 0.601 587 K N -0.992 119.077 120.400 -0.551 0.000 2.483 587 K HA 0.305 4.631 4.320 0.010 0.000 0.206 587 K C -0.413 175.968 176.600 -0.365 0.000 1.086 587 K CA 0.409 56.496 56.287 -0.334 0.000 1.052 587 K CB 1.957 34.382 32.500 -0.125 0.000 0.904 587 K HN 0.429 nan 8.250 nan 0.000 0.557 588 G N 2.475 110.796 108.800 -0.798 0.000 2.203 588 G HA2 -0.294 3.672 3.960 0.010 0.000 0.231 588 G HA3 -0.294 3.672 3.960 0.010 0.000 0.231 588 G C -0.431 174.412 174.900 -0.095 0.000 1.058 588 G CA -0.158 44.737 45.100 -0.341 0.000 0.781 588 G HN 0.273 nan 8.290 nan 0.000 0.496 589 R N -0.161 120.253 120.500 -0.144 0.000 2.442 589 R HA 0.565 4.911 4.340 0.010 0.000 0.291 589 R C 0.149 176.452 176.300 0.006 0.000 1.069 589 R CA -0.262 55.811 56.100 -0.044 0.000 1.022 589 R CB 0.209 30.471 30.300 -0.063 0.000 0.976 589 R HN 0.293 nan 8.270 nan 0.000 0.443 590 I N 3.636 124.252 120.570 0.075 0.000 2.441 590 I HA 0.279 4.455 4.170 0.010 0.000 0.295 590 I C -0.452 175.728 176.117 0.105 0.000 0.994 590 I CA -0.486 60.891 61.300 0.128 0.000 1.144 590 I CB 2.041 40.180 38.000 0.231 0.000 1.314 590 I HN 0.608 nan 8.210 nan 0.000 0.445 591 E N 5.317 125.557 120.200 0.067 0.000 2.263 591 E HA 0.426 4.782 4.350 0.010 0.000 0.268 591 E C -1.580 175.011 176.600 -0.014 0.000 0.884 591 E CA -0.643 55.753 56.400 -0.007 0.000 0.766 591 E CB 2.376 32.063 29.700 -0.022 0.000 1.196 591 E HN 0.225 nan 8.360 nan 0.000 0.416 592 F N 2.141 121.729 119.950 -0.605 0.000 2.415 592 F HA 0.284 4.818 4.527 0.012 0.000 0.348 592 F C 0.328 175.938 175.800 -0.317 0.000 1.119 592 F CA -0.747 56.933 58.000 -0.534 0.000 1.069 592 F CB 1.323 39.771 39.000 -0.919 0.000 1.124 592 F HN 0.215 nan 8.300 nan 0.000 0.472 593 E N 2.924 123.088 120.200 -0.061 0.000 2.182 593 E HA 0.202 4.558 4.350 0.010 0.000 0.258 593 E C -0.433 176.177 176.600 0.016 0.000 0.879 593 E CA -0.617 55.771 56.400 -0.019 0.000 0.754 593 E CB 0.943 30.626 29.700 -0.028 0.000 1.162 593 E HN 0.643 nan 8.360 nan 0.000 0.419 594 N N -0.016 118.714 118.700 0.051 0.000 2.716 594 N HA -0.181 4.565 4.740 0.010 0.000 0.250 594 N C -0.412 175.182 175.510 0.139 0.000 1.033 594 N CA 0.279 53.386 53.050 0.096 0.000 0.727 594 N CB -0.940 37.619 38.487 0.119 0.000 0.950 594 N HN 0.194 nan 8.380 nan 0.000 0.541 595 V N 1.163 121.124 119.914 0.078 0.000 2.572 595 V HA 0.040 4.166 4.120 0.010 0.000 0.291 595 V C 0.758 176.869 176.094 0.028 0.000 1.039 595 V CA 0.222 62.572 62.300 0.084 0.000 1.055 595 V CB 0.533 32.398 31.823 0.072 0.000 0.969 595 V HN 0.310 nan 8.190 nan 0.000 0.482 596 H N 4.368 123.491 119.070 0.087 0.000 2.524 596 H HA 0.585 5.147 4.556 0.011 0.000 0.353 596 H C -1.162 174.260 175.328 0.157 0.000 1.136 596 H CA -0.432 55.676 56.048 0.099 0.000 1.193 596 H CB 2.481 32.271 29.762 0.046 0.000 1.558 596 H HN 0.587 nan 8.280 nan 0.000 0.515 597 F N 0.664 120.649 119.950 0.058 0.000 2.650 597 F HA 0.346 4.879 4.527 0.011 0.000 0.310 597 F C -1.537 174.215 175.800 -0.081 0.000 1.112 597 F CA -0.352 57.626 58.000 -0.037 0.000 0.986 597 F CB 1.939 40.884 39.000 -0.092 0.000 1.285 597 F HN 0.320 nan 8.300 nan 0.000 0.440 598 S N 4.706 119.658 115.700 -1.247 0.000 2.614 598 S HA 0.336 4.812 4.470 0.010 0.000 0.288 598 S C -0.236 173.584 174.600 -1.299 0.000 1.137 598 S CA -0.451 57.217 58.200 -0.888 0.000 0.992 598 S CB 1.233 64.189 63.200 -0.406 0.000 1.026 598 S HN 0.676 nan 8.310 nan 0.000 0.486 599 Y N 1.733 121.637 120.300 -0.659 0.000 2.184 599 Y HA 0.274 4.830 4.550 0.010 0.000 0.290 599 Y C 1.353 177.122 175.900 -0.218 0.000 1.129 599 Y CA 1.311 59.196 58.100 -0.359 0.000 1.144 599 Y CB 0.102 38.494 38.460 -0.114 0.000 0.995 599 Y HN 0.781 nan 8.280 nan 0.000 0.513 600 A N -1.043 121.773 122.820 -0.006 0.000 2.567 600 A HA 0.540 4.867 4.320 0.010 0.000 0.289 600 A C -0.151 177.415 177.584 -0.029 0.000 1.177 600 A CA -0.338 51.694 52.037 -0.008 0.000 0.694 600 A CB -0.237 18.782 19.000 0.032 0.000 1.292 600 A HN 0.361 nan 8.150 nan 0.000 0.425 604 E N 0.864 121.080 120.200 0.026 0.000 2.360 604 E HA 0.228 4.584 4.350 0.010 0.000 0.269 604 E C 0.172 176.798 176.600 0.044 0.000 1.022 604 E CA 0.374 56.786 56.400 0.021 0.000 0.887 604 E CB 1.414 31.155 29.700 0.068 0.000 0.990 604 E HN 0.579 nan 8.360 nan 0.000 0.426 605 T N 2.828 117.405 114.554 0.039 0.000 2.812 605 T HA 0.021 4.377 4.350 0.010 0.000 0.264 605 T C 0.738 175.527 174.700 0.148 0.000 1.042 605 T CA 0.753 62.934 62.100 0.135 0.000 1.140 605 T CB 0.161 69.153 68.868 0.207 0.000 0.870 605 T HN 0.269 nan 8.240 nan 0.000 0.445 606 L N 1.236 122.547 121.223 0.147 0.000 2.385 606 L HA 0.538 4.884 4.340 0.010 0.000 0.273 606 L C -0.680 176.194 176.870 0.007 0.000 0.990 606 L CA -0.756 54.155 54.840 0.118 0.000 0.821 606 L CB 2.350 44.525 42.059 0.194 0.000 1.279 606 L HN 0.077 nan 8.230 nan 0.000 0.412 607 Q N 2.681 122.436 119.800 -0.076 0.000 2.347 607 Q HA 0.202 4.549 4.340 0.010 0.000 0.265 607 Q C -0.891 174.898 176.000 -0.352 0.000 1.024 607 Q CA -0.440 55.212 55.803 -0.251 0.000 0.731 607 Q CB 1.191 29.897 28.738 -0.054 0.000 1.245 607 Q HN 0.580 nan 8.270 nan 0.000 0.472 608 D N 2.021 121.930 120.400 -0.818 0.000 2.737 608 D HA -0.150 4.496 4.640 0.010 0.000 0.238 608 D C -1.626 174.620 176.300 -0.089 0.000 1.157 608 D CA 0.587 54.373 54.000 -0.357 0.000 0.694 608 D CB -0.610 40.141 40.800 -0.082 0.000 1.021 608 D HN 0.255 nan 8.370 nan 0.000 0.420 609 V N 1.560 121.459 119.914 -0.026 0.000 2.383 609 V HA 0.527 4.653 4.120 0.010 0.000 0.275 609 V C 0.518 176.701 176.094 0.149 0.000 1.036 609 V CA -0.209 62.160 62.300 0.116 0.000 0.889 609 V CB 1.799 33.753 31.823 0.219 0.000 0.985 609 V HN 0.344 nan 8.190 nan 0.000 0.459 610 S N 6.125 121.911 115.700 0.144 0.000 2.561 610 S HA 0.906 5.382 4.470 0.010 0.000 0.303 610 S C -0.799 173.907 174.600 0.176 0.000 1.110 610 S CA -0.553 57.700 58.200 0.089 0.000 1.034 610 S CB 1.411 64.651 63.200 0.067 0.000 1.010 610 S HN 0.689 nan 8.310 nan 0.000 0.482 611 F N -1.151 118.836 119.950 0.061 0.000 2.770 611 F HA 0.766 5.301 4.527 0.012 0.000 0.313 611 F C -1.120 174.698 175.800 0.031 0.000 1.154 611 F CA -0.839 57.161 58.000 -0.001 0.000 0.923 611 F CB 0.788 39.736 39.000 -0.087 0.000 1.301 611 F HN 0.322 nan 8.300 nan 0.000 0.449 612 T N 1.594 116.322 114.554 0.290 0.000 2.876 612 T HA 0.679 5.035 4.350 0.010 0.000 0.289 612 T C -1.278 173.573 174.700 0.251 0.000 1.014 612 T CA -0.762 61.456 62.100 0.196 0.000 0.986 612 T CB 1.941 70.867 68.868 0.095 0.000 1.021 612 T HN 0.636 nan 8.240 nan 0.000 0.458 613 V N 4.105 124.151 119.914 0.221 0.000 2.350 613 V HA 0.396 4.522 4.120 0.010 0.000 0.285 613 V C 0.012 176.157 176.094 0.084 0.000 1.014 613 V CA -0.986 61.398 62.300 0.141 0.000 0.831 613 V CB 1.219 33.135 31.823 0.155 0.000 1.000 613 V HN 0.807 nan 8.190 nan 0.000 0.433 614 M N 5.451 125.082 119.600 0.051 0.000 2.243 614 M HA 0.340 4.826 4.480 0.010 0.000 0.341 614 M C -2.349 173.966 176.300 0.023 0.000 1.130 614 M CA -2.734 52.581 55.300 0.026 0.000 1.162 614 M CB 0.060 32.670 32.600 0.015 0.000 1.497 614 M HN 0.245 nan 8.290 nan 0.000 0.456 615 P HA 0.058 nan 4.420 nan 0.000 0.258 615 P C 0.761 178.077 177.300 0.027 0.000 1.172 615 P CA 1.215 64.319 63.100 0.007 0.000 0.762 615 P CB 0.199 31.885 31.700 -0.024 0.000 0.764 616 G N 1.549 110.378 108.800 0.049 0.000 2.179 616 G HA2 -0.217 3.749 3.960 0.010 0.000 0.260 616 G HA3 -0.217 3.749 3.960 0.010 0.000 0.260 616 G C 0.191 175.112 174.900 0.036 0.000 0.977 616 G CA -0.279 44.850 45.100 0.048 0.000 0.641 616 G HN 0.507 nan 8.290 nan 0.000 0.533 617 Q N 0.802 120.621 119.800 0.031 0.000 2.260 617 Q HA 0.573 4.919 4.340 0.010 0.000 0.238 617 Q C 0.553 176.564 176.000 0.019 0.000 0.948 617 Q CA 0.575 56.389 55.803 0.019 0.000 0.895 617 Q CB 1.304 30.050 28.738 0.014 0.000 1.218 617 Q HN 0.638 nan 8.270 nan 0.000 0.470 618 T N -1.174 113.381 114.554 0.002 0.000 2.794 618 T HA 0.622 4.979 4.350 0.010 0.000 0.280 618 T C -0.430 174.247 174.700 -0.039 0.000 0.987 618 T CA -0.847 61.248 62.100 -0.009 0.000 0.993 618 T CB 0.799 69.661 68.868 -0.010 0.000 0.939 618 T HN 0.376 nan 8.240 nan 0.000 0.449 619 L N 3.159 124.345 121.223 -0.062 0.000 2.313 619 L HA 0.824 5.170 4.340 0.010 0.000 0.283 619 L C -0.295 176.490 176.870 -0.141 0.000 1.013 619 L CA -0.590 54.173 54.840 -0.128 0.000 0.816 619 L CB 1.203 43.139 42.059 -0.205 0.000 1.236 619 L HN 0.993 nan 8.230 nan 0.000 0.419 620 A N 6.159 128.897 122.820 -0.137 0.000 2.292 620 A HA 0.717 5.044 4.320 0.010 0.000 0.319 620 A C -0.992 176.500 177.584 -0.155 0.000 1.206 620 A CA -0.589 51.379 52.037 -0.116 0.000 0.835 620 A CB 0.543 19.507 19.000 -0.061 0.000 1.164 620 A HN 0.737 nan 8.150 nan 0.000 0.505 621 L N 3.387 124.517 121.223 -0.154 0.000 2.282 621 L HA 0.662 5.008 4.340 0.010 0.000 0.288 621 L C -0.046 176.762 176.870 -0.104 0.000 1.033 621 L CA -0.731 54.016 54.840 -0.156 0.000 0.807 621 L CB 1.330 43.288 42.059 -0.167 0.000 1.209 621 L HN 0.656 nan 8.230 nan 0.000 0.423 622 V N -0.005 119.875 119.914 -0.058 0.000 3.160 622 V HA 1.115 5.242 4.120 0.010 0.000 0.310 622 V C -0.173 175.924 176.094 0.005 0.000 1.181 622 V CA -0.151 62.137 62.300 -0.021 0.000 1.047 622 V CB 1.760 33.627 31.823 0.073 0.000 1.068 622 V HN 0.943 nan 8.190 nan 0.000 0.441 623 G N 0.892 109.700 108.800 0.013 0.000 2.361 623 G HA2 0.429 4.395 3.960 0.010 0.000 0.305 623 G HA3 0.429 4.395 3.960 0.010 0.000 0.305 623 G C -3.495 171.418 174.900 0.022 0.000 1.367 623 G CA -0.148 44.968 45.100 0.026 0.000 0.951 623 G HN 0.908 nan 8.290 nan 0.000 0.615 624 P HA 0.402 nan 4.420 nan 0.000 0.272 624 P C 0.319 177.644 177.300 0.040 0.000 1.240 624 P CA -0.192 62.928 63.100 0.033 0.000 0.791 624 P CB 0.425 32.143 31.700 0.031 0.000 0.978 625 S N -0.285 115.444 115.700 0.047 0.000 2.560 625 S HA 0.384 4.861 4.470 0.010 0.000 0.284 625 S C 1.443 176.072 174.600 0.049 0.000 1.327 625 S CA 0.642 58.875 58.200 0.054 0.000 1.055 625 S CB -0.204 63.025 63.200 0.049 0.000 0.868 625 S HN 0.972 nan 8.310 nan 0.000 0.506 626 G N 1.022 109.856 108.800 0.056 0.000 2.175 626 G HA2 -0.228 3.738 3.960 0.010 0.000 0.244 626 G HA3 -0.228 3.738 3.960 0.010 0.000 0.244 626 G C 0.840 175.784 174.900 0.074 0.000 0.982 626 G CA 0.282 45.419 45.100 0.061 0.000 0.641 626 G HN 1.049 nan 8.290 nan 0.000 0.527 627 A N -0.265 122.595 122.820 0.066 0.000 1.968 627 A HA 0.513 4.839 4.320 0.010 0.000 0.217 627 A C 2.551 180.184 177.584 0.082 0.000 1.169 627 A CA 2.516 54.591 52.037 0.064 0.000 0.638 627 A CB -0.328 18.698 19.000 0.044 0.000 0.812 627 A HN 2.454 nan 8.150 nan 0.000 0.446 628 G N -1.430 107.427 108.800 0.095 0.000 2.200 628 G HA2 -0.142 3.824 3.960 0.010 0.000 0.145 628 G HA3 -0.142 3.824 3.960 0.010 0.000 0.145 628 G C 0.767 175.724 174.900 0.095 0.000 1.021 628 G CA 0.430 45.606 45.100 0.126 0.000 0.720 628 G HN 0.416 nan 8.290 nan 0.000 0.494 629 K N 0.873 121.308 120.400 0.057 0.000 1.991 629 K HA -0.073 4.253 4.320 0.010 0.000 0.212 629 K C 2.542 179.167 176.600 0.042 0.000 1.049 629 K CA 1.892 58.190 56.287 0.019 0.000 0.932 629 K CB -0.338 32.152 32.500 -0.016 0.000 0.717 629 K HN 0.279 nan 8.250 nan 0.000 0.441 630 S N 0.813 116.553 115.700 0.067 0.000 2.402 630 S HA -0.106 4.370 4.470 0.010 0.000 0.229 630 S C 2.060 176.727 174.600 0.111 0.000 1.021 630 S CA 1.585 59.829 58.200 0.074 0.000 0.974 630 S CB -0.423 62.822 63.200 0.074 0.000 0.800 630 S HN 0.321 nan 8.310 nan 0.000 0.484 631 T N 2.899 117.544 114.554 0.152 0.000 2.720 631 T HA -0.013 4.343 4.350 0.010 0.000 0.268 631 T C 1.703 176.473 174.700 0.116 0.000 1.037 631 T CA 1.131 63.326 62.100 0.157 0.000 1.144 631 T CB -0.486 68.491 68.868 0.182 0.000 0.864 631 T HN 0.337 nan 8.240 nan 0.000 0.444 632 I N 0.788 121.443 120.570 0.142 0.000 2.208 632 I HA -0.175 4.002 4.170 0.010 0.000 0.245 632 I C 2.228 178.499 176.117 0.257 0.000 1.097 632 I CA 1.250 62.679 61.300 0.215 0.000 1.363 632 I CB -0.402 37.642 38.000 0.073 0.000 1.051 632 I HN 0.229 nan 8.210 nan 0.000 0.413 633 L N -0.135 121.185 121.223 0.160 0.000 2.093 633 L HA -0.158 4.188 4.340 0.010 0.000 0.208 633 L C 2.701 179.695 176.870 0.207 0.000 1.085 633 L CA 1.248 56.187 54.840 0.165 0.000 0.755 633 L CB -0.623 41.482 42.059 0.077 0.000 0.904 633 L HN 0.189 nan 8.230 nan 0.000 0.435 634 R N 0.062 120.669 120.500 0.178 0.000 2.120 634 R HA -0.107 4.239 4.340 0.010 0.000 0.234 634 R C 2.268 178.748 176.300 0.299 0.000 1.123 634 R CA 1.081 57.317 56.100 0.226 0.000 0.975 634 R CB -0.195 30.275 30.300 0.284 0.000 0.866 634 R HN 0.348 nan 8.270 nan 0.000 0.446 635 L N -0.066 121.285 121.223 0.213 0.000 2.131 635 L HA -0.124 4.222 4.340 0.010 0.000 0.206 635 L C 2.233 179.201 176.870 0.164 0.000 1.087 635 L CA 0.433 55.344 54.840 0.119 0.000 0.767 635 L CB -0.333 41.734 42.059 0.013 0.000 0.917 635 L HN 0.168 nan 8.230 nan 0.000 0.441 636 L N -0.615 120.802 121.223 0.324 0.000 2.131 636 L HA -0.191 4.155 4.340 0.010 0.000 0.210 636 L C 2.078 179.105 176.870 0.261 0.000 1.092 636 L CA 1.641 56.666 54.840 0.309 0.000 0.759 636 L CB -0.537 41.785 42.059 0.438 0.000 0.903 636 L HN 0.080 nan 8.230 nan 0.000 0.435 637 F N 0.281 120.320 119.950 0.147 0.000 2.802 637 F HA 0.069 4.602 4.527 0.010 0.000 0.300 637 F C 1.486 177.356 175.800 0.116 0.000 1.168 637 F CA 0.220 58.300 58.000 0.132 0.000 1.433 637 F CB -0.215 38.872 39.000 0.145 0.000 1.115 637 F HN 0.097 nan 8.300 nan 0.000 0.582 638 R N -0.596 119.991 120.500 0.145 0.000 3.333 638 R HA -0.297 4.049 4.340 0.010 0.000 0.256 638 R C 0.720 177.082 176.300 0.103 0.000 1.010 638 R CA 0.327 56.467 56.100 0.067 0.000 0.680 638 R CB -2.061 28.216 30.300 -0.038 0.000 1.102 638 R HN 0.430 nan 8.270 nan 0.000 0.440 639 F N -0.379 119.609 119.950 0.064 0.000 2.456 639 F HA 0.061 4.595 4.527 0.011 0.000 0.298 639 F C 0.201 175.738 175.800 -0.438 0.000 1.104 639 F CA 0.980 58.907 58.000 -0.123 0.000 1.435 639 F CB 0.319 39.248 39.000 -0.118 0.000 1.078 639 F HN 0.166 nan 8.300 nan 0.000 0.546 640 Y N -0.877 119.500 120.300 0.128 0.000 2.581 640 Y HA 0.329 4.885 4.550 0.010 0.000 0.345 640 Y C -0.309 175.613 175.900 0.037 0.000 1.036 640 Y CA -1.872 56.277 58.100 0.082 0.000 1.042 640 Y CB 0.599 39.122 38.460 0.106 0.000 1.289 640 Y HN -0.352 nan 8.280 nan 0.000 0.471 641 D N 2.208 122.762 120.400 0.256 0.000 2.283 641 D HA 0.343 4.989 4.640 0.010 0.000 0.248 641 D C -0.104 176.353 176.300 0.260 0.000 1.072 641 D CA -0.158 53.942 54.000 0.168 0.000 0.929 641 D CB 1.353 42.221 40.800 0.112 0.000 1.182 641 D HN 0.569 nan 8.370 nan 0.000 0.433 642 I N -1.533 119.135 120.570 0.163 0.000 2.499 642 I HA 0.235 4.411 4.170 0.010 0.000 0.296 642 I C 1.230 177.435 176.117 0.147 0.000 0.992 642 I CA -0.553 60.881 61.300 0.223 0.000 1.297 642 I CB 1.548 39.606 38.000 0.096 0.000 1.410 642 I HN 0.183 nan 8.210 nan 0.000 0.507 643 S N 2.565 118.348 115.700 0.138 0.000 2.446 643 S HA 0.095 4.571 4.470 0.010 0.000 0.225 643 S C 0.832 175.452 174.600 0.034 0.000 1.016 643 S CA 0.153 58.385 58.200 0.053 0.000 0.943 643 S CB -0.084 63.118 63.200 0.003 0.000 0.786 643 S HN 0.777 nan 8.310 nan 0.000 0.508 644 S N -1.327 114.415 115.700 0.070 0.000 2.625 644 S HA 0.642 5.118 4.470 0.010 0.000 0.271 644 S C -0.080 174.576 174.600 0.093 0.000 1.161 644 S CA 0.100 58.323 58.200 0.038 0.000 0.820 644 S CB 1.004 64.162 63.200 -0.068 0.000 1.137 644 S HN 1.502 nan 8.310 nan 0.000 0.470 645 G N 0.535 109.372 108.800 0.063 0.000 2.693 645 G HA2 -0.091 3.875 3.960 0.010 0.000 0.226 645 G HA3 -0.091 3.875 3.960 0.010 0.000 0.226 645 G C -0.331 174.555 174.900 -0.023 0.000 1.354 645 G CA -0.175 44.954 45.100 0.049 0.000 0.873 645 G HN 1.656 nan 8.290 nan 0.000 0.562 646 C N -0.481 118.773 119.300 -0.076 0.000 2.811 646 C HA 0.678 5.144 4.460 0.010 0.000 0.352 646 C C -0.215 174.643 174.990 -0.220 0.000 1.098 646 C CA -0.663 58.284 59.018 -0.118 0.000 1.295 646 C CB 0.298 27.992 27.740 -0.076 0.000 1.758 646 C HN 0.756 nan 8.230 nan 0.000 0.488 647 I N 5.515 125.915 120.570 -0.282 0.000 2.378 647 I HA 0.568 4.744 4.170 0.010 0.000 0.291 647 I C 0.074 176.076 176.117 -0.190 0.000 0.992 647 I CA -0.329 60.736 61.300 -0.391 0.000 1.154 647 I CB 1.171 38.803 38.000 -0.614 0.000 1.315 647 I HN 0.540 nan 8.210 nan 0.000 0.448 648 R N 6.227 126.654 120.500 -0.122 0.000 2.740 648 R HA 0.727 5.073 4.340 0.010 0.000 0.282 648 R C -1.175 175.113 176.300 -0.019 0.000 0.969 648 R CA -0.909 55.155 56.100 -0.061 0.000 0.918 648 R CB 2.815 33.082 30.300 -0.055 0.000 1.175 648 R HN 0.511 nan 8.270 nan 0.000 0.464 649 I N 2.250 122.814 120.570 -0.011 0.000 2.406 649 I HA 0.131 4.307 4.170 0.010 0.000 0.290 649 I C -0.474 175.600 176.117 -0.072 0.000 0.999 649 I CA -0.440 60.856 61.300 -0.007 0.000 1.124 649 I CB 1.846 39.884 38.000 0.063 0.000 1.289 649 I HN 0.619 nan 8.210 nan 0.000 0.441 650 D N 5.650 125.976 120.400 -0.122 0.000 2.686 650 D HA -0.205 4.441 4.640 0.010 0.000 0.235 650 D C 1.106 177.349 176.300 -0.096 0.000 1.160 650 D CA 1.615 55.523 54.000 -0.153 0.000 0.645 650 D CB -0.831 39.810 40.800 -0.265 0.000 1.039 650 D HN 1.156 nan 8.370 nan 0.000 0.423 651 G N -0.446 108.314 108.800 -0.067 0.000 2.179 651 G HA2 -0.345 3.621 3.960 0.010 0.000 0.260 651 G HA3 -0.345 3.621 3.960 0.010 0.000 0.260 651 G C 0.150 175.023 174.900 -0.045 0.000 0.977 651 G CA 0.527 45.596 45.100 -0.052 0.000 0.641 651 G HN 0.503 nan 8.290 nan 0.000 0.533 652 Q N 0.422 120.196 119.800 -0.044 0.000 2.331 652 Q HA 0.465 4.811 4.340 0.010 0.000 0.267 652 Q C -0.848 175.131 176.000 -0.035 0.000 1.006 652 Q CA -0.915 54.867 55.803 -0.034 0.000 0.818 652 Q CB 1.922 30.645 28.738 -0.025 0.000 1.276 652 Q HN 0.204 nan 8.270 nan 0.000 0.450 653 D N 2.806 123.184 120.400 -0.038 0.000 2.451 653 D HA -0.067 4.579 4.640 0.010 0.000 0.254 653 D C 0.908 177.184 176.300 -0.040 0.000 1.204 653 D CA 0.144 54.115 54.000 -0.048 0.000 0.896 653 D CB 0.733 41.508 40.800 -0.043 0.000 1.136 653 D HN 0.708 nan 8.370 nan 0.000 0.499 654 I N 1.438 121.978 120.570 -0.050 0.000 2.756 654 I HA -0.163 4.013 4.170 0.010 0.000 0.262 654 I C 1.557 177.650 176.117 -0.040 0.000 1.225 654 I CA 0.946 62.224 61.300 -0.036 0.000 1.472 654 I CB -0.336 37.642 38.000 -0.037 0.000 1.094 654 I HN 0.260 nan 8.210 nan 0.000 0.454 655 S N 0.256 115.929 115.700 -0.046 0.000 2.561 655 S HA -0.005 4.471 4.470 0.010 0.000 0.225 655 S C 1.611 176.194 174.600 -0.028 0.000 0.977 655 S CA 0.310 58.488 58.200 -0.036 0.000 0.926 655 S CB -0.315 62.865 63.200 -0.033 0.000 0.769 655 S HN 0.719 nan 8.310 nan 0.000 0.533 656 Q N 0.761 120.546 119.800 -0.026 0.000 2.217 656 Q HA 0.305 4.651 4.340 0.010 0.000 0.217 656 Q C 0.284 176.276 176.000 -0.015 0.000 0.844 656 Q CA -0.101 55.690 55.803 -0.020 0.000 0.957 656 Q CB 1.295 30.021 28.738 -0.019 0.000 1.127 656 Q HN 0.663 nan 8.270 nan 0.000 0.503 657 V N -1.785 118.121 119.914 -0.014 0.000 2.975 657 V HA 0.528 4.654 4.120 0.010 0.000 0.318 657 V C 0.397 176.481 176.094 -0.016 0.000 1.077 657 V CA -0.932 61.364 62.300 -0.006 0.000 1.000 657 V CB 1.345 33.174 31.823 0.011 0.000 1.066 657 V HN 0.208 nan 8.190 nan 0.000 0.452 658 T N 0.115 114.661 114.554 -0.014 0.000 2.902 658 T HA 0.135 4.491 4.350 0.010 0.000 0.301 658 T C 0.815 175.485 174.700 -0.050 0.000 1.012 658 T CA 0.537 62.619 62.100 -0.029 0.000 1.151 658 T CB 0.560 69.414 68.868 -0.024 0.000 0.946 658 T HN 0.829 nan 8.240 nan 0.000 0.542 659 Q N 2.393 122.151 119.800 -0.072 0.000 2.096 659 Q HA -0.113 4.234 4.340 0.010 0.000 0.204 659 Q C 2.691 178.605 176.000 -0.144 0.000 0.982 659 Q CA 1.677 57.408 55.803 -0.120 0.000 0.850 659 Q CB -0.516 28.148 28.738 -0.122 0.000 0.901 659 Q HN 0.985 nan 8.270 nan 0.000 0.422 660 A N 0.864 123.622 122.820 -0.103 0.000 1.908 660 A HA -0.247 4.079 4.320 0.010 0.000 0.218 660 A C 2.262 179.775 177.584 -0.120 0.000 1.181 660 A CA 1.941 53.916 52.037 -0.105 0.000 0.627 660 A CB -0.783 18.174 19.000 -0.072 0.000 0.818 660 A HN 0.487 nan 8.150 nan 0.000 0.445 661 S N -0.198 115.454 115.700 -0.081 0.000 2.355 661 S HA -0.148 4.328 4.470 0.010 0.000 0.222 661 S C 1.889 176.472 174.600 -0.029 0.000 1.031 661 S CA 1.315 59.478 58.200 -0.061 0.000 0.993 661 S CB -0.847 62.370 63.200 0.027 0.000 0.859 661 S HN 0.525 nan 8.310 nan 0.000 0.453 662 L N 2.139 123.358 121.223 -0.006 0.000 1.991 662 L HA -0.136 4.210 4.340 0.010 0.000 0.221 662 L C 2.616 179.431 176.870 -0.093 0.000 1.079 662 L CA 2.043 56.882 54.840 -0.001 0.000 0.778 662 L CB -0.769 41.238 42.059 -0.086 0.000 0.893 662 L HN 0.260 nan 8.230 nan 0.000 0.437 663 R N -0.717 119.640 120.500 -0.237 0.000 2.189 663 R HA -0.046 4.300 4.340 0.010 0.000 0.218 663 R C 2.382 178.589 176.300 -0.156 0.000 1.074 663 R CA 1.063 56.990 56.100 -0.288 0.000 0.991 663 R CB -0.454 29.574 30.300 -0.453 0.000 0.883 663 R HN 0.705 nan 8.270 nan 0.000 0.457 664 S N 0.339 115.895 115.700 -0.241 0.000 2.442 664 S HA -0.159 4.317 4.470 0.010 0.000 0.236 664 S C 1.359 175.685 174.600 -0.456 0.000 1.007 664 S CA 0.951 58.948 58.200 -0.338 0.000 0.965 664 S CB -0.270 62.677 63.200 -0.423 0.000 0.773 664 S HN 0.392 nan 8.310 nan 0.000 0.504 665 H N 0.366 119.330 119.070 -0.176 0.000 2.539 665 H HA 0.466 5.028 4.556 0.010 0.000 0.269 665 H C -0.059 175.165 175.328 -0.173 0.000 0.980 665 H CA 0.036 55.892 56.048 -0.319 0.000 1.152 665 H CB 0.072 29.531 29.762 -0.505 0.000 1.407 665 H HN 0.458 nan 8.280 nan 0.000 0.564 666 I N 0.570 121.159 120.570 0.030 0.000 2.436 666 I HA 0.320 4.496 4.170 0.010 0.000 0.289 666 I C 0.495 176.695 176.117 0.139 0.000 1.010 666 I CA -0.897 60.483 61.300 0.134 0.000 1.098 666 I CB 2.356 40.503 38.000 0.245 0.000 1.266 666 I HN -0.022 nan 8.210 nan 0.000 0.434 667 G N 5.729 114.593 108.800 0.107 0.000 2.329 667 G HA2 0.522 4.488 3.960 0.010 0.000 0.309 667 G HA3 0.522 4.488 3.960 0.010 0.000 0.309 667 G C -0.675 174.275 174.900 0.084 0.000 1.110 667 G CA -0.302 44.846 45.100 0.081 0.000 0.923 667 G HN 0.338 nan 8.290 nan 0.000 0.430 668 V N 3.432 123.380 119.914 0.058 0.000 2.383 668 V HA 0.234 4.360 4.120 0.010 0.000 0.275 668 V C 0.002 176.097 176.094 0.002 0.000 1.036 668 V CA -0.459 61.838 62.300 -0.006 0.000 0.889 668 V CB 1.557 33.290 31.823 -0.150 0.000 0.985 668 V HN 0.503 nan 8.190 nan 0.000 0.459 669 V N 8.566 128.484 119.914 0.008 0.000 2.277 669 V HA 0.335 4.461 4.120 0.010 0.000 0.269 669 V C -1.934 174.159 176.094 -0.001 0.000 1.036 669 V CA -1.629 60.681 62.300 0.015 0.000 0.821 669 V CB 1.086 32.926 31.823 0.028 0.000 1.052 669 V HN 0.723 nan 8.190 nan 0.000 0.462 670 P HA 0.224 nan 4.420 nan 0.000 0.274 670 P C 0.640 177.932 177.300 -0.014 0.000 1.256 670 P CA -0.288 62.794 63.100 -0.030 0.000 0.795 670 P CB 1.147 32.822 31.700 -0.042 0.000 1.038 671 Q N -0.351 119.438 119.800 -0.018 0.000 2.045 671 Q HA -0.106 4.240 4.340 0.010 0.000 0.206 671 Q C 0.088 176.073 176.000 -0.025 0.000 0.991 671 Q CA 1.540 57.333 55.803 -0.017 0.000 0.851 671 Q CB -0.087 28.634 28.738 -0.028 0.000 0.911 671 Q HN 0.583 nan 8.270 nan 0.000 0.418 672 D N -0.408 119.971 120.400 -0.035 0.000 2.527 672 D HA 0.243 4.889 4.640 0.010 0.000 0.233 672 D C -0.955 175.319 176.300 -0.044 0.000 1.063 672 D CA -0.231 53.745 54.000 -0.039 0.000 0.880 672 D CB 2.053 42.824 40.800 -0.049 0.000 1.457 672 D HN -0.138 nan 8.370 nan 0.000 0.475 673 T N 0.762 115.289 114.554 -0.045 0.000 2.771 673 T HA 0.244 4.601 4.350 0.010 0.000 0.291 673 T C 0.369 175.006 174.700 -0.105 0.000 0.954 673 T CA -0.499 61.573 62.100 -0.046 0.000 1.045 673 T CB 1.175 70.031 68.868 -0.020 0.000 0.917 673 T HN 0.029 nan 8.240 nan 0.000 0.484 674 V N 5.782 125.603 119.914 -0.156 0.000 2.470 674 V HA 0.241 4.367 4.120 0.010 0.000 0.276 674 V C 0.230 176.067 176.094 -0.429 0.000 1.040 674 V CA -0.319 61.779 62.300 -0.336 0.000 1.008 674 V CB 0.244 31.790 31.823 -0.462 0.000 0.990 674 V HN 0.687 nan 8.190 nan 0.000 0.477 675 L N 5.644 126.635 121.223 -0.387 0.000 2.317 675 L HA 0.570 4.916 4.340 0.010 0.000 0.281 675 L C -0.587 176.036 176.870 -0.411 0.000 1.024 675 L CA -0.331 54.330 54.840 -0.298 0.000 0.810 675 L CB 1.491 43.473 42.059 -0.128 0.000 1.240 675 L HN 0.439 nan 8.230 nan 0.000 0.427 676 F N 1.172 121.052 119.950 -0.118 0.000 2.399 676 F HA 0.272 4.805 4.527 0.010 0.000 0.334 676 F C 0.853 176.610 175.800 -0.072 0.000 1.097 676 F CA -0.766 57.163 58.000 -0.118 0.000 1.076 676 F CB 0.773 39.674 39.000 -0.166 0.000 1.162 676 F HN 0.399 nan 8.300 nan 0.000 0.495 677 N N 3.746 122.523 118.700 0.127 0.000 2.410 677 N HA 0.069 4.815 4.740 0.010 0.000 0.281 677 N C -0.824 174.732 175.510 0.076 0.000 1.241 677 N CA 0.557 53.647 53.050 0.066 0.000 0.998 677 N CB -0.177 38.333 38.487 0.039 0.000 1.376 677 N HN 0.582 nan 8.380 nan 0.000 0.490 678 D N -1.045 119.396 120.400 0.068 0.000 2.808 678 D HA 0.050 4.696 4.640 0.010 0.000 0.294 678 D C -0.437 175.900 176.300 0.062 0.000 1.278 678 D CA -0.378 53.660 54.000 0.064 0.000 0.756 678 D CB 1.185 42.032 40.800 0.079 0.000 1.271 678 D HN 0.318 nan 8.370 nan 0.000 0.425 679 T N -0.724 113.869 114.554 0.066 0.000 2.813 679 T HA 0.183 4.539 4.350 0.010 0.000 0.297 679 T C 1.606 176.370 174.700 0.107 0.000 1.036 679 T CA -0.444 61.703 62.100 0.079 0.000 1.044 679 T CB 0.785 69.709 68.868 0.093 0.000 0.993 679 T HN 0.390 nan 8.240 nan 0.000 0.535 680 I N 1.525 122.169 120.570 0.122 0.000 2.226 680 I HA -0.012 4.164 4.170 0.010 0.000 0.245 680 I C 2.549 178.786 176.117 0.200 0.000 1.100 680 I CA 1.909 63.299 61.300 0.149 0.000 1.374 680 I CB -1.172 36.925 38.000 0.161 0.000 1.057 680 I HN 0.876 nan 8.210 nan 0.000 0.413 681 A N 0.121 123.093 122.820 0.254 0.000 1.865 681 A HA -0.265 4.061 4.320 0.010 0.000 0.217 681 A C 2.059 179.746 177.584 0.172 0.000 1.191 681 A CA 2.315 54.517 52.037 0.275 0.000 0.623 681 A CB -1.112 18.033 19.000 0.242 0.000 0.826 681 A HN 0.507 nan 8.150 nan 0.000 0.444 682 D N -0.195 120.283 120.400 0.130 0.000 2.178 682 D HA -0.108 4.538 4.640 0.010 0.000 0.202 682 D C 1.737 178.112 176.300 0.125 0.000 0.974 682 D CA 0.713 54.772 54.000 0.097 0.000 0.841 682 D CB -0.426 40.409 40.800 0.058 0.000 0.953 682 D HN 0.412 nan 8.370 nan 0.000 0.478 683 N N 0.518 119.311 118.700 0.156 0.000 2.104 683 N HA -0.101 4.645 4.740 0.010 0.000 0.190 683 N C 2.027 177.684 175.510 0.246 0.000 1.024 683 N CA 0.661 53.840 53.050 0.214 0.000 0.853 683 N CB -0.034 38.565 38.487 0.187 0.000 1.008 683 N HN 0.271 nan 8.380 nan 0.000 0.424 684 I N 0.753 121.446 120.570 0.205 0.000 2.252 684 I HA -0.163 4.013 4.170 0.010 0.000 0.245 684 I C 2.525 178.743 176.117 0.169 0.000 1.102 684 I CA 0.690 62.105 61.300 0.192 0.000 1.385 684 I CB -0.192 37.920 38.000 0.187 0.000 1.064 684 I HN 0.028 nan 8.210 nan 0.000 0.414 685 R N 0.015 120.601 120.500 0.143 0.000 2.241 685 R HA -0.230 4.116 4.340 0.010 0.000 0.224 685 R C 2.308 178.670 176.300 0.104 0.000 1.101 685 R CA 1.056 57.213 56.100 0.094 0.000 0.995 685 R CB -0.331 30.009 30.300 0.067 0.000 0.870 685 R HN 0.335 nan 8.270 nan 0.000 0.463 686 Y N 0.257 120.565 120.300 0.014 0.000 2.283 686 Y HA -0.214 4.341 4.550 0.010 0.000 0.285 686 Y C 1.953 177.867 175.900 0.023 0.000 1.176 686 Y CA 1.708 59.801 58.100 -0.011 0.000 1.229 686 Y CB -0.621 37.865 38.460 0.043 0.000 0.975 686 Y HN 0.093 nan 8.280 nan 0.000 0.537 687 G N -0.528 108.261 108.800 -0.018 0.000 2.421 687 G HA2 -0.142 3.824 3.960 0.010 0.000 0.217 687 G HA3 -0.142 3.824 3.960 0.010 0.000 0.217 687 G C 0.661 175.499 174.900 -0.105 0.000 1.143 687 G CA 0.293 45.340 45.100 -0.088 0.000 0.784 687 G HN 0.273 nan 8.290 nan 0.000 0.541 688 R N -0.056 120.404 120.500 -0.067 0.000 3.039 688 R HA 0.203 4.549 4.340 0.010 0.000 0.264 688 R C 0.988 177.261 176.300 -0.044 0.000 1.708 688 R CA -0.231 55.829 56.100 -0.067 0.000 1.134 688 R CB 1.263 31.533 30.300 -0.050 0.000 1.386 688 R HN 0.047 nan 8.270 nan 0.000 0.477 689 V N -0.367 119.514 119.914 -0.055 0.000 2.867 689 V HA -0.100 4.026 4.120 0.010 0.000 0.260 689 V C 1.464 177.544 176.094 -0.023 0.000 1.099 689 V CA 2.053 64.335 62.300 -0.030 0.000 1.122 689 V CB -0.356 31.447 31.823 -0.034 0.000 0.708 689 V HN 0.687 nan 8.190 nan 0.000 0.490 690 T N -1.296 113.241 114.554 -0.029 0.000 3.148 690 T HA 0.491 4.847 4.350 0.010 0.000 0.253 690 T C 0.871 175.558 174.700 -0.020 0.000 1.134 690 T CA 0.477 62.562 62.100 -0.024 0.000 1.051 690 T CB -0.335 68.516 68.868 -0.029 0.000 0.959 690 T HN 0.939 nan 8.240 nan 0.000 0.525 691 A N 1.248 124.057 122.820 -0.019 0.000 2.388 691 A HA 0.649 4.976 4.320 0.010 0.000 0.257 691 A C 0.984 178.558 177.584 -0.017 0.000 1.095 691 A CA -0.298 51.728 52.037 -0.017 0.000 0.791 691 A CB -0.151 18.841 19.000 -0.013 0.000 1.029 691 A HN 0.487 nan 8.150 nan 0.000 0.489 692 G N 1.011 109.797 108.800 -0.023 0.000 2.544 692 G HA2 0.237 4.204 3.960 0.010 0.000 0.242 692 G HA3 0.237 4.204 3.960 0.010 0.000 0.242 692 G C 0.617 175.492 174.900 -0.043 0.000 1.247 692 G CA -0.293 44.790 45.100 -0.030 0.000 0.840 692 G HN 0.749 nan 8.290 nan 0.000 0.578 693 N N 1.059 119.726 118.700 -0.055 0.000 2.091 693 N HA -0.185 4.561 4.740 0.010 0.000 0.193 693 N C 1.988 177.417 175.510 -0.135 0.000 1.021 693 N CA 1.819 54.809 53.050 -0.100 0.000 0.862 693 N CB -0.206 38.222 38.487 -0.097 0.000 1.018 693 N HN 0.768 nan 8.380 nan 0.000 0.429 694 D N 0.750 121.093 120.400 -0.095 0.000 2.116 694 D HA -0.190 4.456 4.640 0.010 0.000 0.193 694 D C 1.358 177.612 176.300 -0.077 0.000 0.998 694 D CA 1.434 55.381 54.000 -0.088 0.000 0.836 694 D CB -0.807 39.958 40.800 -0.059 0.000 0.951 694 D HN 0.429 nan 8.370 nan 0.000 0.449 695 E N 0.087 120.255 120.200 -0.054 0.000 2.150 695 E HA -0.059 4.298 4.350 0.010 0.000 0.193 695 E C 2.383 178.968 176.600 -0.025 0.000 0.985 695 E CA 0.629 57.008 56.400 -0.034 0.000 0.814 695 E CB 0.071 29.758 29.700 -0.023 0.000 0.752 695 E HN 0.165 nan 8.360 nan 0.000 0.466 696 V N 1.621 121.512 119.914 -0.039 0.000 2.343 696 V HA -0.248 3.878 4.120 0.010 0.000 0.247 696 V C 2.142 178.236 176.094 0.000 0.000 1.051 696 V CA 1.757 64.053 62.300 -0.007 0.000 1.036 696 V CB -0.389 31.424 31.823 -0.016 0.000 0.654 696 V HN 0.233 nan 8.190 nan 0.000 0.451 697 E N -0.019 120.104 120.200 -0.129 0.000 2.077 697 E HA -0.213 4.144 4.350 0.010 0.000 0.193 697 E C 2.334 178.945 176.600 0.018 0.000 0.989 697 E CA 1.333 57.677 56.400 -0.094 0.000 0.800 697 E CB -0.261 29.317 29.700 -0.203 0.000 0.746 697 E HN 0.599 nan 8.360 nan 0.000 0.452 698 A N 1.195 123.999 122.820 -0.026 0.000 1.933 698 A HA -0.097 4.229 4.320 0.010 0.000 0.218 698 A C 2.323 179.917 177.584 0.017 0.000 1.175 698 A CA 1.655 53.679 52.037 -0.022 0.000 0.628 698 A CB -0.477 18.506 19.000 -0.028 0.000 0.814 698 A HN 0.306 nan 8.150 nan 0.000 0.444 699 A N -0.252 122.593 122.820 0.040 0.000 1.898 699 A HA 0.246 4.572 4.320 0.010 0.000 0.216 699 A C 2.470 180.109 177.584 0.091 0.000 1.181 699 A CA 1.822 53.894 52.037 0.058 0.000 0.620 699 A CB -0.902 18.135 19.000 0.062 0.000 0.819 699 A HN 0.989 nan 8.150 nan 0.000 0.442 700 A N -1.082 121.826 122.820 0.146 0.000 1.930 700 A HA -0.142 4.184 4.320 0.010 0.000 0.217 700 A C 2.131 179.817 177.584 0.170 0.000 1.175 700 A CA 1.467 53.621 52.037 0.196 0.000 0.627 700 A CB -0.423 18.798 19.000 0.368 0.000 0.815 700 A HN 0.509 nan 8.150 nan 0.000 0.443 701 Q N -0.419 119.458 119.800 0.129 0.000 2.050 701 Q HA -0.164 4.182 4.340 0.010 0.000 0.202 701 Q C 2.472 178.497 176.000 0.043 0.000 0.980 701 Q CA 1.722 57.556 55.803 0.051 0.000 0.840 701 Q CB -0.661 28.032 28.738 -0.075 0.000 0.898 701 Q HN 0.650 nan 8.270 nan 0.000 0.424 702 A N 0.893 123.734 122.820 0.036 0.000 1.972 702 A HA -0.046 4.281 4.320 0.010 0.000 0.219 702 A C 2.174 179.782 177.584 0.040 0.000 1.169 702 A CA 1.715 53.770 52.037 0.031 0.000 0.635 702 A CB -0.444 18.572 19.000 0.027 0.000 0.810 702 A HN 0.357 nan 8.150 nan 0.000 0.446 703 A N -1.940 120.912 122.820 0.054 0.000 2.169 703 A HA 0.403 4.730 4.320 0.010 0.000 0.212 703 A C 1.805 179.419 177.584 0.049 0.000 1.153 703 A CA 1.229 53.298 52.037 0.054 0.000 0.756 703 A CB -0.833 18.207 19.000 0.066 0.000 0.813 703 A HN 1.892 nan 8.150 nan 0.000 0.471 704 G N -1.001 107.831 108.800 0.053 0.000 2.137 704 G HA2 -0.246 3.720 3.960 0.010 0.000 0.237 704 G HA3 -0.246 3.720 3.960 0.010 0.000 0.237 704 G C 0.606 175.527 174.900 0.034 0.000 1.002 704 G CA 0.429 45.555 45.100 0.043 0.000 0.702 704 G HN 0.708 nan 8.290 nan 0.000 0.515 705 I N -0.853 119.745 120.570 0.046 0.000 4.070 705 I HA 0.190 4.366 4.170 0.010 0.000 0.328 705 I C 2.083 178.158 176.117 -0.070 0.000 1.298 705 I CA 0.759 62.054 61.300 -0.008 0.000 1.173 705 I CB 0.094 38.099 38.000 0.009 0.000 1.051 705 I HN 0.346 nan 8.210 nan 0.000 0.409 706 H N 1.401 120.438 119.070 -0.054 0.000 2.321 706 H HA -0.268 4.294 4.556 0.010 0.000 0.295 706 H C 1.601 176.834 175.328 -0.158 0.000 1.102 706 H CA 2.664 58.679 56.048 -0.056 0.000 1.266 706 H CB 0.063 29.865 29.762 0.066 0.000 1.363 706 H HN 0.285 nan 8.280 nan 0.000 0.492 707 D N -0.106 120.220 120.400 -0.123 0.000 2.117 707 D HA -0.085 4.561 4.640 0.010 0.000 0.198 707 D C 2.262 178.371 176.300 -0.318 0.000 0.982 707 D CA 1.345 55.237 54.000 -0.179 0.000 0.828 707 D CB -0.683 40.094 40.800 -0.038 0.000 0.967 707 D HN 0.574 nan 8.370 nan 0.000 0.464 708 A N 0.517 123.133 122.820 -0.340 0.000 1.933 708 A HA -0.114 4.212 4.320 0.010 0.000 0.218 708 A C 2.321 179.242 177.584 -1.105 0.000 1.175 708 A CA 0.783 52.523 52.037 -0.496 0.000 0.628 708 A CB -0.656 18.153 19.000 -0.318 0.000 0.814 708 A HN 0.202 nan 8.150 nan 0.000 0.444 709 I N -0.811 119.114 120.570 -1.075 0.000 2.315 709 I HA -0.246 3.930 4.170 0.010 0.000 0.248 709 I C 2.334 177.901 176.117 -0.917 0.000 1.117 709 I CA 0.975 61.483 61.300 -1.320 0.000 1.404 709 I CB -0.273 37.072 38.000 -1.090 0.000 1.071 709 I HN 0.232 nan 8.210 nan 0.000 0.419 710 M N 0.208 119.385 119.600 -0.704 0.000 2.296 710 M HA -0.080 4.406 4.480 0.010 0.000 0.265 710 M C 2.239 178.378 176.300 -0.267 0.000 1.064 710 M CA 1.233 56.285 55.300 -0.412 0.000 1.109 710 M CB -1.284 31.109 32.600 -0.345 0.000 1.396 710 M HN 0.249 nan 8.290 nan 0.000 0.430 711 A N -0.797 121.830 122.820 -0.322 0.000 2.251 711 A HA 0.123 4.449 4.320 0.010 0.000 0.209 711 A C 0.408 178.000 177.584 0.013 0.000 1.187 711 A CA -0.131 51.821 52.037 -0.142 0.000 0.823 711 A CB -0.417 18.515 19.000 -0.114 0.000 0.846 711 A HN 0.195 nan 8.150 nan 0.000 0.486 712 F N -0.155 119.734 119.950 -0.102 0.000 2.410 712 F HA 0.343 4.876 4.527 0.010 0.000 0.334 712 F C -1.212 174.551 175.800 -0.061 0.000 1.134 712 F CA -2.334 55.616 58.000 -0.083 0.000 1.227 712 F CB 0.126 39.064 39.000 -0.104 0.000 1.194 712 F HN -0.031 nan 8.300 nan 0.000 0.571 713 P HA -0.139 nan 4.420 nan 0.000 0.217 713 P C 0.253 177.595 177.300 0.069 0.000 1.150 713 P CA 1.480 64.626 63.100 0.077 0.000 0.832 713 P CB 0.241 31.964 31.700 0.038 0.000 0.787 714 E N -0.901 119.350 120.200 0.085 0.000 2.496 714 E HA 0.319 4.675 4.350 0.010 0.000 0.202 714 E C 1.285 177.941 176.600 0.094 0.000 1.021 714 E CA 0.124 56.570 56.400 0.076 0.000 1.015 714 E CB -0.531 29.207 29.700 0.062 0.000 1.102 714 E HN 0.090 nan 8.360 nan 0.000 0.452 715 G N 1.187 110.034 108.800 0.077 0.000 2.698 715 G HA2 -0.430 3.536 3.960 0.010 0.000 0.337 715 G HA3 -0.430 3.536 3.960 0.010 0.000 0.337 715 G C 0.763 175.668 174.900 0.008 0.000 1.286 715 G CA 0.854 45.956 45.100 0.004 0.000 1.000 715 G HN 0.451 nan 8.290 nan 0.000 0.547 716 Y N 1.416 121.742 120.300 0.043 0.000 2.616 716 Y HA 0.121 4.677 4.550 0.009 0.000 0.296 716 Y C 3.011 178.957 175.900 0.076 0.000 1.154 716 Y CA 1.246 59.385 58.100 0.064 0.000 1.325 716 Y CB 0.167 38.656 38.460 0.048 0.000 1.007 716 Y HN 0.157 nan 8.280 nan 0.000 0.542 717 R N -0.390 120.223 120.500 0.189 0.000 2.300 717 R HA 0.093 4.439 4.340 0.010 0.000 0.199 717 R C 0.164 176.520 176.300 0.093 0.000 0.920 717 R CA 0.220 56.395 56.100 0.126 0.000 1.046 717 R CB -0.530 29.828 30.300 0.095 0.000 0.984 717 R HN 0.073 nan 8.270 nan 0.000 0.493 718 T N 2.878 117.494 114.554 0.102 0.000 2.793 718 T HA 0.001 4.357 4.350 0.010 0.000 0.289 718 T C 0.506 175.216 174.700 0.017 0.000 0.956 718 T CA 0.136 62.268 62.100 0.052 0.000 1.177 718 T CB 0.677 69.582 68.868 0.062 0.000 0.897 718 T HN -0.054 nan 8.240 nan 0.000 0.533 719 Q N 2.975 122.771 119.800 -0.007 0.000 2.247 719 Q HA 0.182 4.528 4.340 0.010 0.000 0.288 719 Q C 0.528 176.496 176.000 -0.054 0.000 1.079 719 Q CA 0.034 55.828 55.803 -0.014 0.000 0.932 719 Q CB 0.491 29.220 28.738 -0.016 0.000 1.133 719 Q HN 0.671 nan 8.270 nan 0.000 0.377 720 V N -0.141 119.752 119.914 -0.034 0.000 3.352 720 V HA 0.989 5.115 4.120 0.010 0.000 0.299 720 V C 0.456 176.527 176.094 -0.039 0.000 1.228 720 V CA 0.196 62.458 62.300 -0.064 0.000 1.017 720 V CB 1.110 32.899 31.823 -0.057 0.000 1.237 720 V HN 0.964 nan 8.190 nan 0.000 0.472 721 G N 0.225 108.994 108.800 -0.052 0.000 2.587 721 G HA2 -0.167 3.799 3.960 0.010 0.000 0.212 721 G HA3 -0.167 3.799 3.960 0.010 0.000 0.212 721 G C 0.265 175.129 174.900 -0.060 0.000 1.327 721 G CA 0.941 46.009 45.100 -0.053 0.000 0.898 721 G HN 1.566 nan 8.290 nan 0.000 0.551 722 E N -0.118 120.050 120.200 -0.054 0.000 2.158 722 E HA 0.048 4.404 4.350 0.010 0.000 0.191 722 E C 2.506 179.081 176.600 -0.043 0.000 0.982 722 E CA 1.703 58.072 56.400 -0.050 0.000 0.823 722 E CB -0.072 29.600 29.700 -0.046 0.000 0.766 722 E HN 0.395 nan 8.360 nan 0.000 0.468 723 R N 0.254 120.733 120.500 -0.035 0.000 2.115 723 R HA 0.140 4.486 4.340 0.010 0.000 0.226 723 R C 1.335 177.611 176.300 -0.040 0.000 1.100 723 R CA 1.014 57.096 56.100 -0.030 0.000 0.980 723 R CB -0.698 29.592 30.300 -0.018 0.000 0.875 723 R HN 0.224 nan 8.270 nan 0.000 0.445 724 G N 0.423 109.192 108.800 -0.051 0.000 2.736 724 G HA2 0.349 4.315 3.960 0.010 0.000 0.229 724 G HA3 0.349 4.315 3.960 0.010 0.000 0.229 724 G C -0.805 174.033 174.900 -0.103 0.000 1.380 724 G CA -0.691 44.366 45.100 -0.070 0.000 1.040 724 G HN 0.063 nan 8.290 nan 0.000 0.568 725 L N 0.255 121.385 121.223 -0.154 0.000 2.513 725 L HA 0.247 4.593 4.340 0.010 0.000 0.272 725 L C 0.799 177.536 176.870 -0.221 0.000 1.187 725 L CA -0.107 54.598 54.840 -0.226 0.000 0.895 725 L CB 0.609 42.432 42.059 -0.393 0.000 1.147 725 L HN 0.499 nan 8.230 nan 0.000 0.483 726 K N 5.194 125.490 120.400 -0.174 0.000 2.383 726 K HA 0.265 4.591 4.320 0.010 0.000 0.286 726 K C -0.902 175.605 176.600 -0.156 0.000 1.051 726 K CA 0.005 56.212 56.287 -0.135 0.000 0.974 726 K CB 0.202 32.647 32.500 -0.092 0.000 0.968 726 K HN 0.587 nan 8.250 nan 0.000 0.475 727 L N 4.109 125.261 121.223 -0.119 0.000 2.395 727 L HA 0.193 4.539 4.340 0.010 0.000 0.269 727 L C 0.639 177.495 176.870 -0.023 0.000 1.133 727 L CA -0.703 54.101 54.840 -0.060 0.000 0.812 727 L CB 1.299 43.351 42.059 -0.011 0.000 1.125 727 L HN 0.914 nan 8.230 nan 0.000 0.452 728 S N 1.174 116.882 115.700 0.014 0.000 2.580 728 S HA 0.045 4.522 4.470 0.010 0.000 0.266 728 S C 1.331 175.935 174.600 0.007 0.000 1.354 728 S CA -0.189 58.018 58.200 0.012 0.000 1.008 728 S CB 1.010 64.227 63.200 0.029 0.000 0.898 728 S HN 0.813 nan 8.310 nan 0.000 0.555 729 G N 0.949 109.749 108.800 -0.001 0.000 2.476 729 G HA2 -0.097 3.869 3.960 0.010 0.000 0.218 729 G HA3 -0.097 3.869 3.960 0.010 0.000 0.218 729 G C 1.383 176.287 174.900 0.007 0.000 1.164 729 G CA 0.737 45.835 45.100 -0.003 0.000 0.768 729 G HN 1.042 nan 8.290 nan 0.000 0.560 730 G N 0.273 109.081 108.800 0.013 0.000 2.422 730 G HA2 -0.090 3.876 3.960 0.010 0.000 0.218 730 G HA3 -0.090 3.876 3.960 0.010 0.000 0.218 730 G C 1.643 176.561 174.900 0.029 0.000 1.146 730 G CA 1.129 46.240 45.100 0.018 0.000 0.769 730 G HN 0.525 nan 8.290 nan 0.000 0.547 731 E N -0.043 120.182 120.200 0.042 0.000 2.072 731 E HA -0.024 4.332 4.350 0.010 0.000 0.191 731 E C 2.409 179.042 176.600 0.055 0.000 0.985 731 E CA 0.792 57.231 56.400 0.065 0.000 0.801 731 E CB -0.051 29.723 29.700 0.123 0.000 0.750 731 E HN 0.327 nan 8.360 nan 0.000 0.452 732 K N 0.700 121.121 120.400 0.035 0.000 2.044 732 K HA -0.263 4.063 4.320 0.010 0.000 0.210 732 K C 2.291 178.906 176.600 0.025 0.000 1.049 732 K CA 1.643 57.943 56.287 0.021 0.000 0.927 732 K CB -0.023 32.474 32.500 -0.003 0.000 0.713 732 K HN 0.035 nan 8.250 nan 0.000 0.443 733 Q N 0.110 119.922 119.800 0.021 0.000 2.124 733 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 733 Q C 1.953 177.975 176.000 0.036 0.000 0.977 733 Q CA 1.428 57.245 55.803 0.023 0.000 0.850 733 Q CB 0.147 28.895 28.738 0.017 0.000 0.901 733 Q HN 0.228 nan 8.270 nan 0.000 0.429 734 R N -0.776 119.748 120.500 0.040 0.000 2.120 734 R HA -0.101 4.245 4.340 0.010 0.000 0.234 734 R C 2.231 178.569 176.300 0.064 0.000 1.123 734 R CA 1.199 57.327 56.100 0.048 0.000 0.975 734 R CB -0.173 30.152 30.300 0.043 0.000 0.866 734 R HN 0.144 nan 8.270 nan 0.000 0.446 735 V N 1.071 121.028 119.914 0.070 0.000 2.343 735 V HA -0.264 3.862 4.120 0.010 0.000 0.247 735 V C 2.446 178.600 176.094 0.100 0.000 1.051 735 V CA 2.020 64.376 62.300 0.093 0.000 1.036 735 V CB -0.704 31.175 31.823 0.095 0.000 0.654 735 V HN 0.409 nan 8.190 nan 0.000 0.451 736 A N -0.319 122.551 122.820 0.082 0.000 1.972 736 A HA -0.161 4.165 4.320 0.010 0.000 0.219 736 A C 2.182 179.813 177.584 0.077 0.000 1.169 736 A CA 1.823 53.911 52.037 0.086 0.000 0.635 736 A CB -0.497 18.538 19.000 0.059 0.000 0.810 736 A HN 0.527 nan 8.150 nan 0.000 0.446 737 I N -0.513 120.097 120.570 0.065 0.000 2.233 737 I HA -0.227 3.949 4.170 0.010 0.000 0.243 737 I C 2.978 179.134 176.117 0.065 0.000 1.093 737 I CA 0.948 62.282 61.300 0.058 0.000 1.380 737 I CB -0.369 37.660 38.000 0.049 0.000 1.067 737 I HN 0.349 nan 8.210 nan 0.000 0.413 738 A N 0.801 123.668 122.820 0.077 0.000 1.940 738 A HA -0.227 4.099 4.320 0.010 0.000 0.219 738 A C 2.379 180.015 177.584 0.087 0.000 1.176 738 A CA 1.586 53.675 52.037 0.087 0.000 0.631 738 A CB -0.594 18.472 19.000 0.110 0.000 0.814 738 A HN 0.313 nan 8.150 nan 0.000 0.446 739 R N -1.109 119.451 120.500 0.100 0.000 2.092 739 R HA -0.077 4.269 4.340 0.010 0.000 0.231 739 R C 2.231 178.566 176.300 0.059 0.000 1.119 739 R CA 1.815 57.975 56.100 0.100 0.000 0.970 739 R CB -0.489 29.900 30.300 0.149 0.000 0.864 739 R HN 0.568 nan 8.270 nan 0.000 0.440 740 T N 0.991 115.580 114.554 0.057 0.000 2.812 740 T HA -0.034 4.322 4.350 0.010 0.000 0.264 740 T C 1.868 176.587 174.700 0.032 0.000 1.042 740 T CA 0.950 63.074 62.100 0.040 0.000 1.140 740 T CB -0.092 68.803 68.868 0.045 0.000 0.870 740 T HN 0.119 nan 8.240 nan 0.000 0.445 741 I N 0.808 121.402 120.570 0.038 0.000 2.163 741 I HA -0.169 4.008 4.170 0.010 0.000 0.243 741 I C 2.334 178.465 176.117 0.023 0.000 1.085 741 I CA 0.948 62.267 61.300 0.032 0.000 1.347 741 I CB -0.355 37.668 38.000 0.038 0.000 1.044 741 I HN 0.160 nan 8.210 nan 0.000 0.408 742 L N 1.188 122.428 121.223 0.028 0.000 2.017 742 L HA -0.236 4.110 4.340 0.010 0.000 0.208 742 L C 2.458 179.326 176.870 -0.003 0.000 1.073 742 L CA 1.939 56.789 54.840 0.017 0.000 0.745 742 L CB -0.717 41.360 42.059 0.030 0.000 0.894 742 L HN 0.109 nan 8.230 nan 0.000 0.432 743 K N 0.171 120.565 120.400 -0.009 0.000 2.209 743 K HA -0.059 4.267 4.320 0.010 0.000 0.204 743 K C 0.892 177.472 176.600 -0.034 0.000 1.048 743 K CA 0.860 57.127 56.287 -0.034 0.000 0.940 743 K CB -0.243 32.233 32.500 -0.039 0.000 0.729 743 K HN 0.429 nan 8.250 nan 0.000 0.451 744 A N 1.593 124.405 122.820 -0.014 0.000 2.560 744 A HA -0.124 4.202 4.320 0.010 0.000 0.299 744 A C -2.177 175.390 177.584 -0.028 0.000 1.484 744 A CA 0.596 52.628 52.037 -0.010 0.000 0.749 744 A CB -1.766 17.230 19.000 -0.007 0.000 1.072 744 A HN 0.418 nan 8.150 nan 0.000 0.426 745 P HA 0.459 nan 4.420 nan 0.000 0.278 745 P C 1.156 178.429 177.300 -0.045 0.000 1.266 745 P CA 0.442 63.502 63.100 -0.066 0.000 0.807 745 P CB 0.882 32.564 31.700 -0.030 0.000 1.094 746 G N -0.180 108.538 108.800 -0.137 0.000 2.838 746 G HA2 0.235 4.201 3.960 0.010 0.000 0.210 746 G HA3 0.235 4.201 3.960 0.010 0.000 0.210 746 G C 0.487 175.527 174.900 0.234 0.000 1.153 746 G CA 0.045 45.197 45.100 0.087 0.000 0.778 746 G HN 0.396 nan 8.290 nan 0.000 0.539 747 I N 0.579 121.239 120.570 0.150 0.000 2.582 747 I HA 0.446 4.622 4.170 0.010 0.000 0.292 747 I C -1.119 175.076 176.117 0.130 0.000 1.066 747 I CA -0.844 60.566 61.300 0.183 0.000 1.053 747 I CB 2.824 40.970 38.000 0.243 0.000 1.241 747 I HN -0.180 nan 8.210 nan 0.000 0.421 748 I N 6.430 127.070 120.570 0.116 0.000 2.406 748 I HA 0.388 4.564 4.170 0.010 0.000 0.290 748 I C -0.800 175.373 176.117 0.094 0.000 0.999 748 I CA -0.574 60.782 61.300 0.093 0.000 1.124 748 I CB 1.770 39.811 38.000 0.068 0.000 1.289 748 I HN 0.266 nan 8.210 nan 0.000 0.441 749 L N 7.166 128.445 121.223 0.093 0.000 2.276 749 L HA 0.470 4.816 4.340 0.010 0.000 0.286 749 L C -0.863 176.030 176.870 0.038 0.000 1.024 749 L CA -0.629 54.256 54.840 0.075 0.000 0.826 749 L CB 1.413 43.529 42.059 0.095 0.000 1.211 749 L HN 0.382 nan 8.230 nan 0.000 0.422 750 L N 3.646 124.886 121.223 0.029 0.000 2.333 750 L HA 0.523 4.869 4.340 0.010 0.000 0.280 750 L C -0.838 176.045 176.870 0.021 0.000 1.004 750 L CA 0.014 54.868 54.840 0.023 0.000 0.820 750 L CB 1.633 43.707 42.059 0.025 0.000 1.247 750 L HN 0.364 nan 8.230 nan 0.000 0.416 751 D N 4.020 124.435 120.400 0.025 0.000 2.461 751 D HA 0.223 4.869 4.640 0.010 0.000 0.240 751 D C -0.603 175.745 176.300 0.080 0.000 1.094 751 D CA -0.239 53.789 54.000 0.047 0.000 0.868 751 D CB 0.779 41.595 40.800 0.025 0.000 1.062 751 D HN 0.606 nan 8.370 nan 0.000 0.530 752 E N 1.328 121.611 120.200 0.139 0.000 2.413 752 E HA 0.331 4.687 4.350 0.010 0.000 0.263 752 E C 0.063 176.743 176.600 0.133 0.000 1.015 752 E CA -0.316 56.181 56.400 0.161 0.000 0.916 752 E CB 0.881 30.701 29.700 0.201 0.000 0.947 752 E HN 0.514 nan 8.360 nan 0.000 0.440 753 A N 2.286 125.119 122.820 0.021 0.000 2.498 753 A HA 0.030 4.356 4.320 0.010 0.000 0.239 753 A C 1.042 178.517 177.584 -0.181 0.000 1.068 753 A CA 0.143 52.139 52.037 -0.068 0.000 0.766 753 A CB 0.081 19.055 19.000 -0.043 0.000 1.003 753 A HN 0.731 nan 8.150 nan 0.000 0.497 754 T N -0.666 113.713 114.554 -0.293 0.000 3.206 754 T HA 0.339 4.695 4.350 0.010 0.000 0.253 754 T C 0.508 175.111 174.700 -0.162 0.000 1.042 754 T CA 0.306 62.198 62.100 -0.347 0.000 0.931 754 T CB -0.895 67.721 68.868 -0.419 0.000 1.029 754 T HN 1.002 nan 8.240 nan 0.000 0.564 755 S N 0.199 115.834 115.700 -0.109 0.000 2.689 755 S HA 0.916 5.393 4.470 0.010 0.000 0.306 755 S C -0.540 174.032 174.600 -0.048 0.000 1.104 755 S CA -0.803 57.356 58.200 -0.068 0.000 0.973 755 S CB 1.881 65.048 63.200 -0.056 0.000 1.121 755 S HN 0.743 nan 8.310 nan 0.000 0.523 756 A N 0.786 123.585 122.820 -0.034 0.000 2.498 756 A HA 0.727 5.053 4.320 0.010 0.000 0.298 756 A C -0.921 176.653 177.584 -0.017 0.000 1.075 756 A CA -0.757 51.268 52.037 -0.021 0.000 0.714 756 A CB 0.783 19.773 19.000 -0.016 0.000 1.299 756 A HN 0.621 nan 8.150 nan 0.000 0.407 757 L N 0.927 122.143 121.223 -0.011 0.000 2.770 757 L HA 0.376 4.722 4.340 0.010 0.000 0.229 757 L C 0.825 177.690 176.870 -0.008 0.000 1.173 757 L CA -0.192 54.643 54.840 -0.009 0.000 0.871 757 L CB -0.014 42.042 42.059 -0.004 0.000 1.682 757 L HN 0.934 nan 8.230 nan 0.000 0.523 758 D N -1.421 118.976 120.400 -0.006 0.000 2.363 758 D HA -0.026 4.620 4.640 0.010 0.000 0.240 758 D C 0.786 177.084 176.300 -0.003 0.000 1.236 758 D CA -0.012 53.984 54.000 -0.005 0.000 0.927 758 D CB 0.398 41.195 40.800 -0.004 0.000 1.150 758 D HN 0.497 nan 8.370 nan 0.000 0.458 759 T N 0.426 114.978 114.554 -0.003 0.000 2.635 759 T HA -0.236 4.120 4.350 0.010 0.000 0.267 759 T C 1.880 176.581 174.700 0.001 0.000 1.040 759 T CA 2.160 64.259 62.100 -0.001 0.000 1.156 759 T CB -0.472 68.395 68.868 -0.002 0.000 0.863 759 T HN 0.558 nan 8.240 nan 0.000 0.430 760 S N 1.066 116.767 115.700 0.002 0.000 2.353 760 S HA -0.168 4.308 4.470 0.010 0.000 0.222 760 S C 2.134 176.737 174.600 0.005 0.000 1.035 760 S CA 1.263 59.465 58.200 0.003 0.000 1.025 760 S CB -0.583 62.618 63.200 0.003 0.000 0.902 760 S HN 0.453 nan 8.310 nan 0.000 0.440 761 N N 0.641 119.344 118.700 0.004 0.000 2.120 761 N HA -0.099 4.647 4.740 0.010 0.000 0.188 761 N C 1.765 177.279 175.510 0.007 0.000 1.024 761 N CA 1.171 54.225 53.050 0.006 0.000 0.852 761 N CB -0.379 38.111 38.487 0.005 0.000 1.003 761 N HN 0.446 nan 8.380 nan 0.000 0.424 762 E N 1.350 121.553 120.200 0.005 0.000 2.038 762 E HA -0.145 4.211 4.350 0.010 0.000 0.195 762 E C 2.072 178.678 176.600 0.010 0.000 1.000 762 E CA 0.891 57.295 56.400 0.007 0.000 0.803 762 E CB -0.220 29.483 29.700 0.005 0.000 0.750 762 E HN 0.340 nan 8.360 nan 0.000 0.448 763 R N 0.122 120.628 120.500 0.009 0.000 2.083 763 R HA -0.118 4.228 4.340 0.010 0.000 0.237 763 R C 2.364 178.671 176.300 0.012 0.000 1.137 763 R CA 1.297 57.404 56.100 0.011 0.000 0.951 763 R CB -0.412 29.893 30.300 0.009 0.000 0.851 763 R HN 0.130 nan 8.270 nan 0.000 0.434 764 A N 1.552 124.379 122.820 0.011 0.000 1.865 764 A HA -0.179 4.147 4.320 0.010 0.000 0.217 764 A C 2.127 179.720 177.584 0.015 0.000 1.191 764 A CA 1.314 53.358 52.037 0.013 0.000 0.623 764 A CB -0.506 18.501 19.000 0.011 0.000 0.826 764 A HN 0.135 nan 8.150 nan 0.000 0.444 765 I N -0.022 120.557 120.570 0.015 0.000 2.163 765 I HA -0.245 3.931 4.170 0.010 0.000 0.243 765 I C 2.652 178.780 176.117 0.020 0.000 1.085 765 I CA 1.486 62.797 61.300 0.018 0.000 1.347 765 I CB -1.355 36.655 38.000 0.017 0.000 1.044 765 I HN 0.439 nan 8.210 nan 0.000 0.408 766 Q N 0.305 120.116 119.800 0.018 0.000 2.119 766 Q HA -0.111 4.235 4.340 0.010 0.000 0.201 766 Q C 2.397 178.409 176.000 0.019 0.000 0.972 766 Q CA 1.648 57.463 55.803 0.020 0.000 0.847 766 Q CB -0.341 28.409 28.738 0.019 0.000 0.903 766 Q HN 0.537 nan 8.270 nan 0.000 0.433 767 A N 0.931 123.761 122.820 0.017 0.000 1.865 767 A HA -0.220 4.106 4.320 0.010 0.000 0.217 767 A C 2.356 179.951 177.584 0.019 0.000 1.191 767 A CA 2.175 54.222 52.037 0.017 0.000 0.623 767 A CB -0.917 18.092 19.000 0.015 0.000 0.826 767 A HN 0.397 nan 8.150 nan 0.000 0.444 768 S N -0.740 114.972 115.700 0.021 0.000 2.400 768 S HA -0.121 4.355 4.470 0.010 0.000 0.232 768 S C 1.920 176.536 174.600 0.026 0.000 1.025 768 S CA 1.532 59.747 58.200 0.024 0.000 0.993 768 S CB -0.508 62.708 63.200 0.027 0.000 0.808 768 S HN 0.461 nan 8.310 nan 0.000 0.478 769 L N 0.821 122.059 121.223 0.026 0.000 2.044 769 L HA 0.036 4.382 4.340 0.010 0.000 0.205 769 L C 3.011 179.897 176.870 0.025 0.000 1.075 769 L CA 1.100 55.956 54.840 0.027 0.000 0.747 769 L CB -0.708 41.367 42.059 0.027 0.000 0.903 769 L HN 0.430 nan 8.230 nan 0.000 0.435 770 A N -0.097 122.736 122.820 0.022 0.000 1.948 770 A HA -0.266 4.060 4.320 0.010 0.000 0.220 770 A C 2.302 179.898 177.584 0.021 0.000 1.177 770 A CA 1.865 53.913 52.037 0.019 0.000 0.636 770 A CB -0.388 18.622 19.000 0.016 0.000 0.815 770 A HN 0.314 nan 8.150 nan 0.000 0.449 771 K N -0.978 119.435 120.400 0.022 0.000 2.002 771 K HA -0.083 4.243 4.320 0.010 0.000 0.209 771 K C 1.904 178.520 176.600 0.026 0.000 1.048 771 K CA 1.425 57.726 56.287 0.023 0.000 0.930 771 K CB -0.505 32.009 32.500 0.022 0.000 0.714 771 K HN 0.251 nan 8.250 nan 0.000 0.438 772 V N 0.788 120.720 119.914 0.029 0.000 2.490 772 V HA -0.245 3.881 4.120 0.010 0.000 0.250 772 V C 1.686 177.801 176.094 0.036 0.000 1.061 772 V CA 1.593 63.913 62.300 0.033 0.000 1.064 772 V CB -0.231 31.613 31.823 0.036 0.000 0.670 772 V HN 0.472 nan 8.190 nan 0.000 0.461 773 C N 0.666 119.987 119.300 0.034 0.000 2.626 773 C HA 0.483 4.949 4.460 0.010 0.000 0.266 773 C C 1.425 176.436 174.990 0.036 0.000 1.317 773 C CA -0.496 58.544 59.018 0.037 0.000 1.716 773 C CB -1.769 25.990 27.740 0.031 0.000 1.819 773 C HN 0.580 nan 8.230 nan 0.000 0.578 774 A N 1.721 124.560 122.820 0.031 0.000 2.488 774 A HA 0.334 4.660 4.320 0.010 0.000 0.249 774 A C 0.771 178.377 177.584 0.036 0.000 1.083 774 A CA 0.191 52.245 52.037 0.029 0.000 0.768 774 A CB -0.035 18.979 19.000 0.024 0.000 1.017 774 A HN 0.652 nan 8.150 nan 0.000 0.496 775 N N 0.269 118.991 118.700 0.037 0.000 2.741 775 N HA -0.149 4.597 4.740 0.010 0.000 0.250 775 N C -0.402 175.146 175.510 0.064 0.000 1.115 775 N CA 1.615 54.692 53.050 0.045 0.000 0.724 775 N CB -0.738 37.774 38.487 0.041 0.000 1.090 775 N HN 0.834 nan 8.380 nan 0.000 0.558 776 R N -0.367 120.173 120.500 0.066 0.000 2.744 776 R HA 0.368 4.714 4.340 0.010 0.000 0.279 776 R C -0.394 175.959 176.300 0.089 0.000 0.977 776 R CA -0.624 55.531 56.100 0.091 0.000 0.906 776 R CB 1.282 31.632 30.300 0.084 0.000 1.197 776 R HN -0.134 nan 8.270 nan 0.000 0.463 777 T N 2.054 116.678 114.554 0.117 0.000 2.799 777 T HA 0.156 4.512 4.350 0.010 0.000 0.296 777 T C -0.089 174.674 174.700 0.104 0.000 0.947 777 T CA 0.391 62.555 62.100 0.107 0.000 1.141 777 T CB 0.591 69.538 68.868 0.132 0.000 0.891 777 T HN 0.389 nan 8.240 nan 0.000 0.533 778 T N 4.195 118.793 114.554 0.072 0.000 2.886 778 T HA 0.578 4.934 4.350 0.010 0.000 0.292 778 T C -0.303 174.416 174.700 0.032 0.000 1.012 778 T CA -0.589 61.545 62.100 0.058 0.000 0.982 778 T CB 0.900 69.791 68.868 0.038 0.000 1.018 778 T HN 0.436 nan 8.240 nan 0.000 0.451 779 I N 2.809 123.399 120.570 0.033 0.000 2.418 779 I HA 0.587 4.763 4.170 0.010 0.000 0.287 779 I C -0.576 175.530 176.117 -0.017 0.000 1.008 779 I CA -1.203 60.087 61.300 -0.017 0.000 1.104 779 I CB 1.901 39.897 38.000 -0.007 0.000 1.264 779 I HN 0.274 nan 8.210 nan 0.000 0.438 780 V N 7.693 127.578 119.914 -0.048 0.000 2.487 780 V HA 0.435 4.561 4.120 0.010 0.000 0.298 780 V C -0.374 175.682 176.094 -0.064 0.000 1.028 780 V CA -0.430 61.850 62.300 -0.034 0.000 0.860 780 V CB 2.145 33.956 31.823 -0.020 0.000 0.991 780 V HN 0.440 nan 8.190 nan 0.000 0.427 781 V N 7.783 127.666 119.914 -0.052 0.000 2.370 781 V HA 0.480 4.606 4.120 0.010 0.000 0.257 781 V C 0.951 176.947 176.094 -0.163 0.000 1.064 781 V CA 0.319 62.560 62.300 -0.099 0.000 0.975 781 V CB 0.606 32.399 31.823 -0.049 0.000 1.067 781 V HN 1.084 nan 8.190 nan 0.000 0.485 782 A N 4.421 127.121 122.820 -0.200 0.000 2.362 782 A HA 0.449 4.775 4.320 0.010 0.000 0.276 782 A C 0.740 178.112 177.584 -0.354 0.000 1.153 782 A CA -0.228 51.708 52.037 -0.167 0.000 0.813 782 A CB 0.052 19.012 19.000 -0.066 0.000 1.081 782 A HN 0.899 nan 8.150 nan 0.000 0.507 783 H N 1.822 120.903 119.070 0.019 0.000 2.681 783 H HA 0.130 4.691 4.556 0.010 0.000 0.268 783 H C 0.117 175.456 175.328 0.019 0.000 0.967 783 H CA 0.222 56.280 56.048 0.015 0.000 1.233 783 H CB 0.444 30.209 29.762 0.004 0.000 1.445 783 H HN 0.536 nan 8.280 nan 0.000 0.494 784 R N 1.626 122.195 120.500 0.114 0.000 2.349 784 R HA 0.162 4.508 4.340 0.010 0.000 0.299 784 R C 1.403 177.748 176.300 0.075 0.000 1.027 784 R CA -0.274 55.873 56.100 0.079 0.000 0.958 784 R CB 1.309 31.646 30.300 0.061 0.000 1.047 784 R HN 0.173 nan 8.270 nan 0.000 0.468 785 L N 1.206 122.475 121.223 0.077 0.000 2.042 785 L HA -0.271 4.075 4.340 0.010 0.000 0.210 785 L C 2.266 179.207 176.870 0.119 0.000 1.076 785 L CA 2.015 56.938 54.840 0.138 0.000 0.749 785 L CB -0.592 41.532 42.059 0.108 0.000 0.893 785 L HN 0.669 nan 8.230 nan 0.000 0.432 786 S N -1.512 114.230 115.700 0.070 0.000 2.399 786 S HA -0.184 4.292 4.470 0.010 0.000 0.231 786 S C 1.901 176.512 174.600 0.017 0.000 1.022 786 S CA 1.652 59.874 58.200 0.037 0.000 0.983 786 S CB -0.862 62.355 63.200 0.029 0.000 0.803 786 S HN 0.381 nan 8.310 nan 0.000 0.480 787 T N 1.804 116.376 114.554 0.030 0.000 2.746 787 T HA -0.032 4.324 4.350 0.010 0.000 0.267 787 T C 1.841 176.546 174.700 0.008 0.000 1.039 787 T CA 1.316 63.427 62.100 0.017 0.000 1.142 787 T CB -0.644 68.237 68.868 0.022 0.000 0.866 787 T HN 0.281 nan 8.240 nan 0.000 0.444 788 V N 0.958 120.893 119.914 0.036 0.000 2.379 788 V HA -0.092 4.034 4.120 0.010 0.000 0.245 788 V C 2.513 178.591 176.094 -0.027 0.000 1.044 788 V CA 1.206 63.540 62.300 0.056 0.000 1.036 788 V CB -0.333 31.611 31.823 0.202 0.000 0.664 788 V HN 0.312 nan 8.190 nan 0.000 0.453 789 V N 0.978 120.804 119.914 -0.146 0.000 2.392 789 V HA -0.205 3.921 4.120 0.010 0.000 0.249 789 V C 1.923 177.918 176.094 -0.165 0.000 1.059 789 V CA 2.300 64.361 62.300 -0.398 0.000 1.051 789 V CB -0.668 30.925 31.823 -0.383 0.000 0.658 789 V HN 0.639 nan 8.190 nan 0.000 0.455 790 N N -0.429 118.221 118.700 -0.083 0.000 2.236 790 N HA 0.225 4.972 4.740 0.010 0.000 0.196 790 N C 0.570 176.061 175.510 -0.032 0.000 1.114 790 N CA 0.469 53.492 53.050 -0.045 0.000 0.859 790 N CB 0.532 39.002 38.487 -0.028 0.000 0.982 790 N HN 0.438 nan 8.380 nan 0.000 0.493 791 A N 0.817 123.615 122.820 -0.036 0.000 2.425 791 A HA 0.100 4.426 4.320 0.010 0.000 0.242 791 A C 0.882 178.441 177.584 -0.042 0.000 1.077 791 A CA -0.063 51.952 52.037 -0.037 0.000 0.781 791 A CB 0.541 19.513 19.000 -0.046 0.000 1.020 791 A HN 0.068 nan 8.150 nan 0.000 0.494 792 D N -0.362 120.015 120.400 -0.039 0.000 2.224 792 D HA -0.015 4.631 4.640 0.010 0.000 0.205 792 D C 0.606 176.872 176.300 -0.057 0.000 0.965 792 D CA 1.314 55.291 54.000 -0.039 0.000 0.852 792 D CB 0.359 41.144 40.800 -0.025 0.000 0.947 792 D HN 0.643 nan 8.370 nan 0.000 0.494 793 Q N -0.198 119.556 119.800 -0.076 0.000 2.426 793 Q HA 0.457 4.803 4.340 0.010 0.000 0.278 793 Q C -1.861 174.057 176.000 -0.136 0.000 1.007 793 Q CA -0.519 55.221 55.803 -0.105 0.000 0.850 793 Q CB 2.111 30.791 28.738 -0.096 0.000 1.427 793 Q HN -0.075 nan 8.270 nan 0.000 0.391 794 I N 3.377 123.846 120.570 -0.168 0.000 2.465 794 I HA 0.423 4.599 4.170 0.010 0.000 0.291 794 I C -0.864 175.138 176.117 -0.191 0.000 1.014 794 I CA -0.785 60.405 61.300 -0.183 0.000 1.093 794 I CB 1.734 39.588 38.000 -0.243 0.000 1.267 794 I HN 0.415 nan 8.210 nan 0.000 0.431 795 L N 6.351 127.459 121.223 -0.192 0.000 2.313 795 L HA 0.552 4.898 4.340 0.010 0.000 0.283 795 L C -0.606 176.203 176.870 -0.102 0.000 1.013 795 L CA -1.033 53.705 54.840 -0.170 0.000 0.816 795 L CB 1.882 43.782 42.059 -0.264 0.000 1.236 795 L HN 0.255 nan 8.230 nan 0.000 0.419 796 V N 4.740 124.624 119.914 -0.049 0.000 2.364 796 V HA 0.349 4.475 4.120 0.010 0.000 0.272 796 V C 0.271 176.366 176.094 0.003 0.000 1.036 796 V CA -0.370 61.937 62.300 0.012 0.000 0.880 796 V CB 1.262 33.123 31.823 0.064 0.000 0.991 796 V HN 0.408 nan 8.190 nan 0.000 0.460 797 I N 4.662 125.233 120.570 0.002 0.000 2.412 797 I HA 0.600 4.777 4.170 0.010 0.000 0.296 797 I C -0.115 176.017 176.117 0.025 0.000 0.987 797 I CA -0.713 60.592 61.300 0.009 0.000 1.180 797 I CB 1.455 39.456 38.000 0.002 0.000 1.340 797 I HN 0.592 nan 8.210 nan 0.000 0.455 798 K N 4.696 125.115 120.400 0.031 0.000 2.581 798 K HA 0.240 4.566 4.320 0.010 0.000 0.249 798 K C -1.080 175.543 176.600 0.039 0.000 0.966 798 K CA -0.370 55.938 56.287 0.036 0.000 0.811 798 K CB 1.081 33.602 32.500 0.034 0.000 1.223 798 K HN 0.584 nan 8.250 nan 0.000 0.438 799 D N 3.106 123.533 120.400 0.045 0.000 2.708 799 D HA -0.195 4.451 4.640 0.010 0.000 0.236 799 D C 0.646 176.978 176.300 0.054 0.000 1.146 799 D CA 1.923 55.953 54.000 0.049 0.000 0.662 799 D CB -1.042 39.783 40.800 0.041 0.000 1.059 799 D HN 1.106 nan 8.370 nan 0.000 0.428 800 G N -1.137 107.700 108.800 0.062 0.000 2.176 800 G HA2 -0.347 3.619 3.960 0.010 0.000 0.253 800 G HA3 -0.347 3.619 3.960 0.010 0.000 0.253 800 G C 0.513 175.440 174.900 0.045 0.000 0.979 800 G CA 0.519 45.659 45.100 0.066 0.000 0.641 800 G HN 0.938 nan 8.290 nan 0.000 0.530 801 C N 0.985 120.307 119.300 0.037 0.000 2.417 801 C HA 0.774 5.241 4.460 0.010 0.000 0.324 801 C C 0.746 175.753 174.990 0.028 0.000 1.240 801 C CA -1.327 57.708 59.018 0.028 0.000 1.632 801 C CB 0.262 28.018 27.740 0.026 0.000 2.241 801 C HN 0.389 nan 8.230 nan 0.000 0.499 802 I N 6.915 127.503 120.570 0.029 0.000 2.347 802 I HA 0.105 4.281 4.170 0.010 0.000 0.294 802 I C 1.314 177.441 176.117 0.017 0.000 1.090 802 I CA -0.051 61.260 61.300 0.018 0.000 1.314 802 I CB 1.072 39.088 38.000 0.026 0.000 1.423 802 I HN 0.757 nan 8.210 nan 0.000 0.503 803 V N 2.650 122.574 119.914 0.016 0.000 2.951 803 V HA 0.094 4.220 4.120 0.010 0.000 0.255 803 V C 0.578 176.679 176.094 0.013 0.000 1.088 803 V CA 0.840 63.151 62.300 0.019 0.000 1.109 803 V CB -1.038 30.801 31.823 0.026 0.000 0.724 803 V HN 0.888 nan 8.190 nan 0.000 0.471 804 E N 0.806 121.007 120.200 0.002 0.000 2.401 804 E HA 0.681 5.037 4.350 0.010 0.000 0.280 804 E C -0.995 175.576 176.600 -0.048 0.000 1.039 804 E CA -1.244 55.148 56.400 -0.015 0.000 0.814 804 E CB 1.617 31.316 29.700 -0.001 0.000 1.275 804 E HN 0.541 nan 8.360 nan 0.000 0.448 805 R N 0.484 120.940 120.500 -0.073 0.000 2.692 805 R HA 0.869 5.215 4.340 0.010 0.000 0.269 805 R C -0.676 175.545 176.300 -0.130 0.000 1.030 805 R CA -0.557 55.477 56.100 -0.111 0.000 0.882 805 R CB 1.843 32.094 30.300 -0.080 0.000 1.250 805 R HN 1.062 nan 8.270 nan 0.000 0.465 806 G N 1.033 109.733 108.800 -0.167 0.000 2.356 806 G HA2 0.156 4.123 3.960 0.010 0.000 0.300 806 G HA3 0.156 4.123 3.960 0.010 0.000 0.300 806 G C -1.444 173.339 174.900 -0.193 0.000 1.331 806 G CA -1.240 43.767 45.100 -0.155 0.000 0.905 806 G HN 0.564 nan 8.290 nan 0.000 0.587 807 R N -0.898 119.510 120.500 -0.153 0.000 2.784 807 R HA 0.236 4.582 4.340 0.010 0.000 0.266 807 R C 1.622 177.799 176.300 -0.205 0.000 1.044 807 R CA 0.346 56.361 56.100 -0.142 0.000 1.151 807 R CB 0.256 30.503 30.300 -0.090 0.000 1.037 807 R HN 0.827 nan 8.270 nan 0.000 0.478 808 H N 1.260 120.166 119.070 -0.274 0.000 2.289 808 H HA -0.251 4.310 4.556 0.010 0.000 0.294 808 H C 1.779 176.949 175.328 -0.265 0.000 1.095 808 H CA 2.557 58.416 56.048 -0.314 0.000 1.256 808 H CB 0.122 29.751 29.762 -0.222 0.000 1.359 808 H HN 0.722 nan 8.280 nan 0.000 0.487 809 E N -0.303 119.712 120.200 -0.307 0.000 2.106 809 E HA -0.148 4.209 4.350 0.010 0.000 0.192 809 E C 2.240 178.677 176.600 -0.272 0.000 0.984 809 E CA 0.852 57.047 56.400 -0.341 0.000 0.806 809 E CB -0.276 29.336 29.700 -0.148 0.000 0.750 809 E HN 0.610 nan 8.360 nan 0.000 0.458 810 A N 1.039 123.731 122.820 -0.213 0.000 1.968 810 A HA -0.048 4.278 4.320 0.010 0.000 0.217 810 A C 2.183 179.658 177.584 -0.182 0.000 1.169 810 A CA 0.671 52.610 52.037 -0.163 0.000 0.638 810 A CB -0.422 18.500 19.000 -0.129 0.000 0.812 810 A HN 0.302 nan 8.150 nan 0.000 0.446 811 L N -0.567 120.494 121.223 -0.271 0.000 2.156 811 L HA -0.104 4.242 4.340 0.010 0.000 0.208 811 L C 2.450 179.272 176.870 -0.081 0.000 1.095 811 L CA 0.608 55.301 54.840 -0.246 0.000 0.770 811 L CB -0.419 41.288 42.059 -0.586 0.000 0.914 811 L HN 0.380 nan 8.230 nan 0.000 0.439 812 L N -0.453 120.673 121.223 -0.162 0.000 2.017 812 L HA -0.197 4.149 4.340 0.010 0.000 0.208 812 L C 2.840 179.660 176.870 -0.084 0.000 1.073 812 L CA 1.756 56.520 54.840 -0.128 0.000 0.745 812 L CB -0.607 41.240 42.059 -0.353 0.000 0.894 812 L HN 0.390 nan 8.230 nan 0.000 0.432 813 S N -0.315 115.317 115.700 -0.114 0.000 2.453 813 S HA -0.189 4.287 4.470 0.010 0.000 0.231 813 S C 2.004 176.579 174.600 -0.042 0.000 1.005 813 S CA 0.719 58.876 58.200 -0.071 0.000 0.949 813 S CB -0.258 62.896 63.200 -0.076 0.000 0.774 813 S HN 0.273 nan 8.310 nan 0.000 0.510 814 R N 2.149 122.623 120.500 -0.043 0.000 2.120 814 R HA 0.095 4.441 4.340 0.010 0.000 0.234 814 R C 1.620 177.921 176.300 0.001 0.000 1.123 814 R CA 1.377 57.463 56.100 -0.023 0.000 0.975 814 R CB -1.355 28.927 30.300 -0.030 0.000 0.866 814 R HN 0.726 nan 8.270 nan 0.000 0.446 815 G N -1.458 107.351 108.800 0.016 0.000 2.221 815 G HA2 -0.220 3.746 3.960 0.010 0.000 0.265 815 G HA3 -0.220 3.746 3.960 0.010 0.000 0.265 815 G C 0.315 175.238 174.900 0.039 0.000 1.041 815 G CA 0.455 45.573 45.100 0.030 0.000 0.807 815 G HN 0.770 nan 8.290 nan 0.000 0.502 816 G N -1.489 107.343 108.800 0.053 0.000 3.075 816 G HA2 0.525 4.491 3.960 0.010 0.000 0.156 816 G HA3 0.525 4.491 3.960 0.010 0.000 0.156 816 G C 1.236 176.182 174.900 0.076 0.000 1.403 816 G CA 0.563 45.696 45.100 0.054 0.000 1.033 816 G HN 0.626 nan 8.290 nan 0.000 0.589 817 V N -0.344 119.621 119.914 0.085 0.000 2.323 817 V HA -0.093 4.034 4.120 0.010 0.000 0.244 817 V C 2.250 178.419 176.094 0.126 0.000 1.041 817 V CA 1.838 64.191 62.300 0.087 0.000 1.025 817 V CB -0.745 31.122 31.823 0.074 0.000 0.656 817 V HN 0.528 nan 8.190 nan 0.000 0.451 818 Y N 1.340 121.660 120.300 0.033 0.000 2.165 818 Y HA -0.255 4.298 4.550 0.005 0.000 0.286 818 Y C 2.358 178.317 175.900 0.099 0.000 1.155 818 Y CA 1.699 59.834 58.100 0.058 0.000 1.164 818 Y CB -0.442 38.031 38.460 0.023 0.000 0.978 818 Y HN 0.178 nan 8.280 nan 0.000 0.513 819 A N 0.083 123.030 122.820 0.211 0.000 1.902 819 A HA -0.212 4.114 4.320 0.010 0.000 0.217 819 A C 1.938 179.582 177.584 0.099 0.000 1.181 819 A CA 2.020 54.145 52.037 0.146 0.000 0.623 819 A CB -0.852 18.212 19.000 0.108 0.000 0.818 819 A HN 0.536 nan 8.150 nan 0.000 0.443 820 D N -0.700 119.739 120.400 0.065 0.000 2.104 820 D HA -0.174 4.472 4.640 0.010 0.000 0.194 820 D C 1.903 178.207 176.300 0.007 0.000 0.994 820 D CA 1.447 55.469 54.000 0.036 0.000 0.830 820 D CB -0.393 40.424 40.800 0.029 0.000 0.959 820 D HN 0.370 nan 8.370 nan 0.000 0.452 821 M N -0.335 119.252 119.600 -0.021 0.000 2.080 821 M HA -0.173 4.313 4.480 0.010 0.000 0.260 821 M C 2.104 178.355 176.300 -0.082 0.000 1.068 821 M CA 1.455 56.713 55.300 -0.071 0.000 1.109 821 M CB -0.836 31.692 32.600 -0.121 0.000 1.342 821 M HN 0.288 nan 8.290 nan 0.000 0.405 822 W N 1.225 122.369 121.300 -0.260 0.000 2.381 822 W HA -0.266 4.397 4.660 0.006 0.000 0.301 822 W C 2.125 178.590 176.519 -0.090 0.000 1.205 822 W CA 1.862 59.090 57.345 -0.196 0.000 1.285 822 W CB -0.503 28.842 29.460 -0.192 0.000 1.133 822 W HN 0.507 nan 8.180 nan 0.000 0.521 823 Q N 0.462 120.298 119.800 0.060 0.000 2.124 823 Q HA -0.252 4.094 4.340 0.010 0.000 0.202 823 Q C 2.360 178.308 176.000 -0.087 0.000 0.977 823 Q CA 1.956 57.760 55.803 0.002 0.000 0.850 823 Q CB -0.502 28.264 28.738 0.045 0.000 0.901 823 Q HN 0.250 nan 8.270 nan 0.000 0.429 824 L N 0.822 121.991 121.223 -0.090 0.000 2.027 824 L HA -0.206 4.140 4.340 0.010 0.000 0.206 824 L C 2.363 179.142 176.870 -0.152 0.000 1.074 824 L CA 2.366 57.148 54.840 -0.097 0.000 0.745 824 L CB -0.740 41.276 42.059 -0.072 0.000 0.898 824 L HN 0.420 nan 8.230 nan 0.000 0.433 825 Q N -1.051 118.610 119.800 -0.231 0.000 2.124 825 Q HA -0.237 4.110 4.340 0.010 0.000 0.202 825 Q C 2.038 177.834 176.000 -0.339 0.000 0.977 825 Q CA 1.971 57.594 55.803 -0.299 0.000 0.850 825 Q CB -0.803 27.695 28.738 -0.400 0.000 0.901 825 Q HN 0.625 nan 8.270 nan 0.000 0.429 826 Q N 0.386 119.942 119.800 -0.408 0.000 2.030 826 Q HA -0.054 4.292 4.340 0.010 0.000 0.204 826 Q C 0.772 176.670 176.000 -0.170 0.000 0.986 826 Q CA 1.221 56.834 55.803 -0.318 0.000 0.843 826 Q CB -0.383 28.204 28.738 -0.252 0.000 0.904 826 Q HN 0.747 nan 8.270 nan 0.000 0.420 827 G N 1.550 110.273 108.800 -0.128 0.000 2.272 827 G HA2 -0.224 3.742 3.960 0.010 0.000 0.280 827 G HA3 -0.224 3.742 3.960 0.010 0.000 0.280 827 G C -0.059 174.809 174.900 -0.053 0.000 1.067 827 G CA 0.123 45.174 45.100 -0.082 0.000 0.902 827 G HN 0.148 nan 8.290 nan 0.000 0.500 828 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 828 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 828 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 828 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 828 Q HN 0.000 nan 8.270 nan 0.000 0.481