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 3nha_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 0.000 176.854 176.870 -0.027 0.000 1.165 550 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 550 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 551 V N 2.523 122.419 119.914 -0.030 0.000 2.318 551 V HA 0.695 4.773 4.120 -0.070 0.000 0.271 551 V C -2.071 173.999 176.094 -0.042 0.000 1.030 551 V CA -1.514 60.765 62.300 -0.035 0.000 0.844 551 V CB 0.871 32.674 31.823 -0.033 0.000 1.015 551 V HN 0.850 nan 8.190 nan 0.000 0.460 552 P HA 0.284 nan 4.420 nan 0.000 0.264 552 P C -0.549 176.733 177.300 -0.030 0.000 1.193 552 P CA 0.221 63.299 63.100 -0.036 0.000 0.763 552 P CB 0.341 32.030 31.700 -0.017 0.000 0.810 553 R N 1.576 122.080 120.500 0.007 0.000 3.029 553 R HA 0.689 4.987 4.340 -0.070 0.000 0.239 553 R C 0.911 177.282 176.300 0.118 0.000 1.351 553 R CA -0.190 55.924 56.100 0.024 0.000 1.052 553 R CB 0.397 30.708 30.300 0.018 0.000 1.354 553 R HN 0.674 nan 8.270 nan 0.000 0.499 554 G N 0.605 109.469 108.800 0.107 0.000 2.596 554 G HA2 -0.415 3.503 3.960 -0.070 0.000 0.295 554 G HA3 -0.415 3.503 3.960 -0.070 0.000 0.295 554 G C 0.902 175.912 174.900 0.183 0.000 1.240 554 G CA 1.077 46.268 45.100 0.151 0.000 0.985 554 G HN 0.684 nan 8.290 nan 0.000 0.555 555 S N -0.795 114.978 115.700 0.120 0.000 2.402 555 S HA -0.119 4.309 4.470 -0.070 0.000 0.229 555 S C 1.788 176.407 174.600 0.031 0.000 1.021 555 S CA 1.903 60.156 58.200 0.088 0.000 0.974 555 S CB -0.590 62.552 63.200 -0.097 0.000 0.800 555 S HN 0.745 nan 8.310 nan 0.000 0.484 556 H N 2.326 121.437 119.070 0.068 0.000 2.457 556 H HA -0.045 4.469 4.556 -0.070 0.000 0.297 556 H C 2.230 177.539 175.328 -0.032 0.000 1.092 556 H CA 1.716 57.775 56.048 0.019 0.000 1.309 556 H CB -0.480 29.280 29.762 -0.004 0.000 1.382 556 H HN 0.721 nan 8.280 nan 0.000 0.535 557 M N -0.877 118.713 119.600 -0.018 0.000 2.460 557 M HA -0.038 4.400 4.480 -0.070 0.000 0.263 557 M C 0.759 176.831 176.300 -0.379 0.000 1.071 557 M CA 1.628 56.770 55.300 -0.263 0.000 1.096 557 M CB -0.276 32.053 32.600 -0.452 0.000 1.408 557 M HN -0.050 nan 8.290 nan 0.000 0.463 558 F N 0.589 120.548 119.950 0.015 0.000 2.678 558 F HA 0.467 4.952 4.527 -0.070 0.000 0.305 558 F C 0.694 176.493 175.800 -0.002 0.000 1.090 558 F CA -0.722 57.280 58.000 0.003 0.000 1.272 558 F CB 0.153 39.148 39.000 -0.008 0.000 1.060 558 F HN -0.022 nan 8.300 nan 0.000 0.576 559 I N 1.373 122.018 120.570 0.125 0.000 2.692 559 I HA -0.082 4.046 4.170 -0.070 0.000 0.284 559 I C 0.150 176.308 176.117 0.069 0.000 1.159 559 I CA 0.230 61.575 61.300 0.075 0.000 1.423 559 I CB 0.373 38.401 38.000 0.046 0.000 1.380 559 I HN -0.042 nan 8.210 nan 0.000 0.580 560 D N 7.005 127.442 120.400 0.062 0.000 2.412 560 D HA 0.178 4.776 4.640 -0.070 0.000 0.224 560 D C 0.808 177.149 176.300 0.068 0.000 1.093 560 D CA -0.298 53.741 54.000 0.066 0.000 0.850 560 D CB 1.190 42.029 40.800 0.064 0.000 1.046 560 D HN 0.457 nan 8.370 nan 0.000 0.507 561 M N 2.094 121.743 119.600 0.082 0.000 2.143 561 M HA -0.210 4.229 4.480 -0.070 0.000 0.258 561 M C 1.767 178.193 176.300 0.210 0.000 1.071 561 M CA 1.544 56.910 55.300 0.111 0.000 1.088 561 M CB -0.019 32.682 32.600 0.168 0.000 1.360 561 M HN 0.561 nan 8.290 nan 0.000 0.404 562 E N 0.404 120.721 120.200 0.195 0.000 2.110 562 E HA -0.229 4.079 4.350 -0.070 0.000 0.193 562 E C 1.747 178.450 176.600 0.171 0.000 0.988 562 E CA 1.205 57.729 56.400 0.208 0.000 0.804 562 E CB -0.133 29.637 29.700 0.117 0.000 0.745 562 E HN 0.547 nan 8.360 nan 0.000 0.458 563 N N -0.365 118.399 118.700 0.107 0.000 2.120 563 N HA -0.165 4.533 4.740 -0.070 0.000 0.188 563 N C 1.856 177.401 175.510 0.058 0.000 1.024 563 N CA 1.160 54.254 53.050 0.073 0.000 0.852 563 N CB 0.028 38.544 38.487 0.048 0.000 1.003 563 N HN 0.191 nan 8.380 nan 0.000 0.424 564 M N 0.205 119.819 119.600 0.024 0.000 2.086 564 M HA -0.128 4.310 4.480 -0.070 0.000 0.261 564 M C 1.853 178.102 176.300 -0.085 0.000 1.067 564 M CA 1.215 56.475 55.300 -0.067 0.000 1.116 564 M CB -1.526 30.973 32.600 -0.169 0.000 1.348 564 M HN 0.131 nan 8.290 nan 0.000 0.407 565 F N 1.310 121.274 119.950 0.024 0.000 2.134 565 F HA -0.209 4.276 4.527 -0.070 0.000 0.299 565 F C 2.209 178.022 175.800 0.022 0.000 1.097 565 F CA 1.333 59.347 58.000 0.023 0.000 1.264 565 F CB -0.822 38.190 39.000 0.021 0.000 1.001 565 F HN 0.222 nan 8.300 nan 0.000 0.479 566 D N 0.293 120.813 120.400 0.200 0.000 2.123 566 D HA -0.158 4.440 4.640 -0.070 0.000 0.196 566 D C 2.355 178.704 176.300 0.082 0.000 0.992 566 D CA 1.222 55.293 54.000 0.118 0.000 0.833 566 D CB -0.603 40.248 40.800 0.086 0.000 0.954 566 D HN 0.235 nan 8.370 nan 0.000 0.455 567 L N 0.225 121.484 121.223 0.060 0.000 2.362 567 L HA -0.070 4.228 4.340 -0.070 0.000 0.219 567 L C 2.196 179.089 176.870 0.038 0.000 1.134 567 L CA 0.249 55.112 54.840 0.038 0.000 0.807 567 L CB -0.232 41.838 42.059 0.018 0.000 0.927 567 L HN 0.026 nan 8.230 nan 0.000 0.447 568 L N 0.076 121.328 121.223 0.048 0.000 2.465 568 L HA -0.069 4.229 4.340 -0.070 0.000 0.224 568 L C 1.608 178.520 176.870 0.070 0.000 1.145 568 L CA 0.298 55.169 54.840 0.052 0.000 0.834 568 L CB -0.457 41.637 42.059 0.058 0.000 0.944 568 L HN 0.246 nan 8.230 nan 0.000 0.451 569 K N 0.737 121.182 120.400 0.075 0.000 2.219 569 K HA 0.009 4.287 4.320 -0.070 0.000 0.258 569 K C 0.267 176.906 176.600 0.064 0.000 1.008 569 K CA -0.073 56.257 56.287 0.072 0.000 0.928 569 K CB 1.186 33.727 32.500 0.068 0.000 0.983 569 K HN -0.060 nan 8.250 nan 0.000 0.484 570 E N 1.946 122.186 120.200 0.067 0.000 2.012 570 E HA -0.123 4.186 4.350 -0.070 0.000 0.192 570 E C 0.487 177.134 176.600 0.078 0.000 0.977 570 E CA 1.546 57.990 56.400 0.074 0.000 0.832 570 E CB -0.976 28.771 29.700 0.078 0.000 0.790 570 E HN 0.852 nan 8.360 nan 0.000 0.466 571 E N 2.625 122.869 120.200 0.073 0.000 1.833 571 E HA 0.103 4.412 4.350 -0.070 0.000 0.258 571 E C 0.041 176.648 176.600 0.012 0.000 1.257 571 E CA 0.232 56.659 56.400 0.045 0.000 1.003 571 E CB -1.377 28.333 29.700 0.016 0.000 1.068 571 E HN 0.240 nan 8.360 nan 0.000 0.422 572 T N 0.103 114.678 114.554 0.036 0.000 2.723 572 T HA 0.458 4.767 4.350 -0.070 0.000 0.297 572 T C 0.068 174.771 174.700 0.007 0.000 0.925 572 T CA -0.506 61.610 62.100 0.026 0.000 1.030 572 T CB 0.801 69.697 68.868 0.046 0.000 0.905 572 T HN 0.524 nan 8.240 nan 0.000 0.502 573 E N 1.820 122.000 120.200 -0.033 0.000 3.010 573 E HA 0.588 4.896 4.350 -0.070 0.000 0.199 573 E C -0.336 176.233 176.600 -0.052 0.000 0.698 573 E CA -0.920 55.426 56.400 -0.090 0.000 1.360 573 E CB 1.483 31.074 29.700 -0.181 0.000 1.860 573 E HN 0.636 nan 8.360 nan 0.000 0.376 574 V N -0.528 119.340 119.914 -0.076 0.000 2.680 574 V HA 0.545 4.623 4.120 -0.070 0.000 0.309 574 V C -1.091 174.980 176.094 -0.039 0.000 1.052 574 V CA -0.776 61.497 62.300 -0.046 0.000 0.908 574 V CB 1.561 33.349 31.823 -0.058 0.000 1.001 574 V HN 0.427 nan 8.190 nan 0.000 0.431 575 K N 2.960 123.346 120.400 -0.023 0.000 2.138 575 K HA 0.513 4.791 4.320 -0.070 0.000 0.263 575 K C -1.158 175.429 176.600 -0.023 0.000 0.965 575 K CA -0.767 55.508 56.287 -0.020 0.000 0.868 575 K CB 1.416 33.910 32.500 -0.011 0.000 1.083 575 K HN 0.703 nan 8.250 nan 0.000 0.443 576 D N 2.342 122.727 120.400 -0.024 0.000 2.389 576 D HA 0.100 4.699 4.640 -0.070 0.000 0.247 576 D C 0.167 176.457 176.300 -0.017 0.000 1.128 576 D CA -0.004 53.982 54.000 -0.023 0.000 0.884 576 D CB 0.599 41.386 40.800 -0.023 0.000 1.194 576 D HN 0.249 nan 8.370 nan 0.000 0.441 577 L N 3.597 124.811 121.223 -0.016 0.000 2.397 577 L HA 0.257 4.555 4.340 -0.070 0.000 0.271 577 L C -1.876 174.987 176.870 -0.011 0.000 1.148 577 L CA -1.791 53.041 54.840 -0.013 0.000 0.825 577 L CB -0.057 41.994 42.059 -0.013 0.000 1.117 577 L HN 0.112 nan 8.230 nan 0.000 0.456 578 P HA 0.030 nan 4.420 nan 0.000 0.262 578 P C 0.805 178.100 177.300 -0.008 0.000 1.182 578 P CA 0.767 63.862 63.100 -0.008 0.000 0.761 578 P CB 0.672 32.367 31.700 -0.008 0.000 0.795 579 G N 2.003 110.798 108.800 -0.008 0.000 2.205 579 G HA2 -0.248 3.670 3.960 -0.070 0.000 0.261 579 G HA3 -0.248 3.670 3.960 -0.070 0.000 0.261 579 G C 0.513 175.409 174.900 -0.007 0.000 0.980 579 G CA 0.027 45.123 45.100 -0.007 0.000 0.632 579 G HN 0.882 nan 8.290 nan 0.000 0.533 580 A N 0.511 123.326 122.820 -0.009 0.000 2.598 580 A HA 0.515 4.793 4.320 -0.070 0.000 0.239 580 A C 1.258 178.839 177.584 -0.005 0.000 1.032 580 A CA 1.683 53.714 52.037 -0.009 0.000 0.760 580 A CB 0.103 19.095 19.000 -0.012 0.000 0.946 580 A HN 1.884 nan 8.150 nan 0.000 0.512 581 G N 1.864 110.663 108.800 -0.002 0.000 2.613 581 G HA2 0.690 4.608 3.960 -0.070 0.000 0.303 581 G HA3 0.690 4.608 3.960 -0.070 0.000 0.303 581 G C -2.733 172.174 174.900 0.010 0.000 1.312 581 G CA -1.529 43.573 45.100 0.004 0.000 1.036 581 G HN 0.621 nan 8.290 nan 0.000 0.513 582 P HA 0.146 nan 4.420 nan 0.000 0.271 582 P C -0.084 177.246 177.300 0.050 0.000 1.216 582 P CA -0.565 62.560 63.100 0.041 0.000 0.776 582 P CB 1.202 32.933 31.700 0.053 0.000 0.881 583 L N 4.240 125.505 121.223 0.071 0.000 2.615 583 L HA -0.073 4.225 4.340 -0.070 0.000 0.284 583 L C 0.659 177.565 176.870 0.059 0.000 1.237 583 L CA 0.931 55.811 54.840 0.067 0.000 0.905 583 L CB -0.474 41.650 42.059 0.108 0.000 1.149 583 L HN 0.296 nan 8.230 nan 0.000 0.499 584 R N 5.651 126.164 120.500 0.022 0.000 2.593 584 R HA 0.185 4.484 4.340 -0.070 0.000 0.282 584 R C -0.861 175.424 176.300 -0.025 0.000 1.300 584 R CA -0.326 55.781 56.100 0.011 0.000 1.221 584 R CB 0.042 30.340 30.300 -0.002 0.000 1.157 584 R HN 0.535 nan 8.270 nan 0.000 0.555 585 F N 2.008 121.812 119.950 -0.242 0.000 2.427 585 F HA 0.084 4.610 4.527 -0.002 0.000 0.352 585 F C 0.811 176.503 175.800 -0.179 0.000 1.100 585 F CA 0.274 58.072 58.000 -0.337 0.000 1.191 585 F CB 1.063 39.536 39.000 -0.879 0.000 1.128 585 F HN 0.411 nan 8.300 nan 0.000 0.533 586 Q N 3.540 123.013 119.800 -0.544 0.000 2.558 586 Q HA 0.239 4.537 4.340 -0.070 0.000 0.186 586 Q C 0.736 176.447 176.000 -0.482 0.000 0.894 586 Q CA 0.331 55.928 55.803 -0.343 0.000 0.830 586 Q CB 0.292 28.888 28.738 -0.238 0.000 1.107 586 Q HN 0.600 nan 8.270 nan 0.000 0.620 587 K N -0.788 119.277 120.400 -0.558 0.000 2.402 587 K HA 0.334 4.612 4.320 -0.070 0.000 0.204 587 K C -0.175 176.158 176.600 -0.444 0.000 1.056 587 K CA 0.442 56.504 56.287 -0.376 0.000 1.069 587 K CB 1.719 34.125 32.500 -0.158 0.000 0.888 587 K HN 0.413 nan 8.250 nan 0.000 0.546 588 G N 2.751 111.007 108.800 -0.907 0.000 2.212 588 G HA2 -0.321 3.598 3.960 -0.070 0.000 0.255 588 G HA3 -0.321 3.598 3.960 -0.070 0.000 0.255 588 G C -0.356 174.484 174.900 -0.101 0.000 1.062 588 G CA -0.042 44.821 45.100 -0.394 0.000 0.815 588 G HN 0.316 nan 8.290 nan 0.000 0.497 589 R N -0.300 120.113 120.500 -0.144 0.000 2.489 589 R HA 0.496 4.794 4.340 -0.070 0.000 0.287 589 R C 0.234 176.543 176.300 0.015 0.000 1.053 589 R CA -0.090 55.986 56.100 -0.041 0.000 1.036 589 R CB 0.158 30.424 30.300 -0.058 0.000 0.966 589 R HN 0.319 nan 8.270 nan 0.000 0.432 590 I N 3.788 124.407 120.570 0.082 0.000 2.441 590 I HA 0.271 4.399 4.170 -0.070 0.000 0.295 590 I C -0.459 175.730 176.117 0.120 0.000 0.994 590 I CA -0.487 60.894 61.300 0.135 0.000 1.144 590 I CB 2.032 40.172 38.000 0.233 0.000 1.314 590 I HN 0.602 nan 8.210 nan 0.000 0.445 591 E N 5.419 125.666 120.200 0.079 0.000 2.275 591 E HA 0.448 4.756 4.350 -0.070 0.000 0.270 591 E C -1.590 175.001 176.600 -0.015 0.000 0.882 591 E CA -0.651 55.756 56.400 0.011 0.000 0.758 591 E CB 2.510 32.201 29.700 -0.014 0.000 1.195 591 E HN 0.233 nan 8.360 nan 0.000 0.419 592 F N 2.129 121.744 119.950 -0.559 0.000 2.411 592 F HA 0.274 4.754 4.527 -0.078 0.000 0.352 592 F C 0.189 175.803 175.800 -0.309 0.000 1.123 592 F CA -0.809 56.876 58.000 -0.526 0.000 1.044 592 F CB 1.388 39.810 39.000 -0.963 0.000 1.135 592 F HN 0.212 nan 8.300 nan 0.000 0.461 593 E N 3.088 123.246 120.200 -0.070 0.000 2.114 593 E HA 0.206 4.514 4.350 -0.070 0.000 0.266 593 E C -0.348 176.261 176.600 0.015 0.000 0.896 593 E CA -0.593 55.794 56.400 -0.020 0.000 0.750 593 E CB 0.811 30.493 29.700 -0.030 0.000 1.121 593 E HN 0.638 nan 8.360 nan 0.000 0.413 594 N N 0.016 118.749 118.700 0.054 0.000 2.716 594 N HA -0.181 4.518 4.740 -0.070 0.000 0.250 594 N C -0.445 175.154 175.510 0.148 0.000 1.033 594 N CA 0.268 53.378 53.050 0.099 0.000 0.727 594 N CB -0.968 37.593 38.487 0.122 0.000 0.950 594 N HN 0.194 nan 8.380 nan 0.000 0.541 595 V N 1.118 121.086 119.914 0.089 0.000 2.572 595 V HA 0.048 4.126 4.120 -0.070 0.000 0.291 595 V C 0.766 176.900 176.094 0.065 0.000 1.039 595 V CA 0.225 62.585 62.300 0.101 0.000 1.055 595 V CB 0.542 32.419 31.823 0.089 0.000 0.969 595 V HN 0.319 nan 8.190 nan 0.000 0.482 596 H N 4.293 123.419 119.070 0.094 0.000 2.622 596 H HA 0.591 5.105 4.556 -0.070 0.000 0.363 596 H C -1.174 174.255 175.328 0.168 0.000 1.151 596 H CA -0.444 55.668 56.048 0.107 0.000 1.184 596 H CB 2.544 32.337 29.762 0.052 0.000 1.643 596 H HN 0.586 nan 8.280 nan 0.000 0.531 597 F N 0.579 120.576 119.950 0.078 0.000 2.650 597 F HA 0.375 4.861 4.527 -0.068 0.000 0.310 597 F C -1.565 174.199 175.800 -0.059 0.000 1.112 597 F CA -0.317 57.673 58.000 -0.016 0.000 0.986 597 F CB 2.072 41.037 39.000 -0.058 0.000 1.285 597 F HN 0.330 nan 8.300 nan 0.000 0.440 598 S N 4.296 119.178 115.700 -1.364 0.000 2.619 598 S HA 0.341 4.769 4.470 -0.070 0.000 0.280 598 S C -0.249 173.515 174.600 -1.393 0.000 1.150 598 S CA -0.449 57.156 58.200 -0.991 0.000 0.978 598 S CB 1.092 64.033 63.200 -0.432 0.000 1.041 598 S HN 0.681 nan 8.310 nan 0.000 0.485 599 Y N 1.794 121.655 120.300 -0.732 0.000 2.133 599 Y HA 0.221 4.729 4.550 -0.069 0.000 0.287 599 Y C 1.441 177.200 175.900 -0.235 0.000 1.134 599 Y CA 1.400 59.274 58.100 -0.377 0.000 1.133 599 Y CB 0.035 38.415 38.460 -0.134 0.000 0.987 599 Y HN 0.738 nan 8.280 nan 0.000 0.502 600 A N -0.509 122.307 122.820 -0.007 0.000 2.470 600 A HA 0.548 4.827 4.320 -0.070 0.000 0.271 600 A C -0.195 177.366 177.584 -0.038 0.000 1.269 600 A CA -0.224 51.807 52.037 -0.011 0.000 0.828 600 A CB -0.593 18.422 19.000 0.025 0.000 1.374 600 A HN 0.262 nan 8.150 nan 0.000 0.454 604 E N 1.284 121.495 120.200 0.018 0.000 2.344 604 E HA 0.177 4.485 4.350 -0.070 0.000 0.270 604 E C 0.290 176.915 176.600 0.041 0.000 1.021 604 E CA 0.339 56.747 56.400 0.013 0.000 0.887 604 E CB 1.425 31.160 29.700 0.058 0.000 0.997 604 E HN 0.656 nan 8.360 nan 0.000 0.429 605 T N 2.894 117.470 114.554 0.036 0.000 2.851 605 T HA 0.022 4.331 4.350 -0.070 0.000 0.262 605 T C 0.784 175.582 174.700 0.163 0.000 1.043 605 T CA 0.732 62.921 62.100 0.148 0.000 1.140 605 T CB 0.163 69.184 68.868 0.255 0.000 0.872 605 T HN 0.268 nan 8.240 nan 0.000 0.446 606 L N 1.084 122.404 121.223 0.161 0.000 2.386 606 L HA 0.546 4.844 4.340 -0.070 0.000 0.271 606 L C -0.613 176.270 176.870 0.021 0.000 0.993 606 L CA -0.741 54.180 54.840 0.134 0.000 0.819 606 L CB 2.384 44.573 42.059 0.216 0.000 1.294 606 L HN 0.062 nan 8.230 nan 0.000 0.414 607 Q N 2.377 122.139 119.800 -0.064 0.000 2.303 607 Q HA 0.168 4.466 4.340 -0.070 0.000 0.267 607 Q C -0.962 174.824 176.000 -0.357 0.000 1.011 607 Q CA -0.480 55.171 55.803 -0.253 0.000 0.740 607 Q CB 1.438 30.140 28.738 -0.060 0.000 1.250 607 Q HN 0.636 nan 8.270 nan 0.000 0.458 608 D N 1.927 121.815 120.400 -0.853 0.000 2.697 608 D HA -0.159 4.439 4.640 -0.070 0.000 0.238 608 D C -1.534 174.716 176.300 -0.084 0.000 1.152 608 D CA 0.563 54.357 54.000 -0.343 0.000 0.666 608 D CB -0.614 40.138 40.800 -0.080 0.000 1.037 608 D HN 0.222 nan 8.370 nan 0.000 0.423 609 V N 1.541 121.439 119.914 -0.028 0.000 2.385 609 V HA 0.448 4.527 4.120 -0.070 0.000 0.269 609 V C 0.560 176.749 176.094 0.158 0.000 1.043 609 V CA -0.100 62.272 62.300 0.120 0.000 0.906 609 V CB 1.586 33.539 31.823 0.216 0.000 0.995 609 V HN 0.339 nan 8.190 nan 0.000 0.467 610 S N 6.150 121.944 115.700 0.157 0.000 2.521 610 S HA 0.929 5.357 4.470 -0.070 0.000 0.295 610 S C -0.748 173.975 174.600 0.205 0.000 1.098 610 S CA -0.550 57.715 58.200 0.109 0.000 0.999 610 S CB 1.529 64.776 63.200 0.079 0.000 1.034 610 S HN 0.693 nan 8.310 nan 0.000 0.483 611 F N -1.310 118.693 119.950 0.087 0.000 2.770 611 F HA 0.717 5.199 4.527 -0.075 0.000 0.313 611 F C -1.200 174.631 175.800 0.052 0.000 1.154 611 F CA -0.887 57.126 58.000 0.022 0.000 0.923 611 F CB 0.708 39.669 39.000 -0.064 0.000 1.301 611 F HN 0.347 nan 8.300 nan 0.000 0.449 612 T N 1.545 116.288 114.554 0.314 0.000 2.863 612 T HA 0.684 4.992 4.350 -0.070 0.000 0.285 612 T C -1.228 173.627 174.700 0.258 0.000 1.009 612 T CA -0.789 61.442 62.100 0.219 0.000 0.989 612 T CB 1.925 70.857 68.868 0.107 0.000 1.004 612 T HN 0.641 nan 8.240 nan 0.000 0.455 613 V N 4.195 124.246 119.914 0.228 0.000 2.350 613 V HA 0.382 4.460 4.120 -0.070 0.000 0.285 613 V C 0.040 176.188 176.094 0.090 0.000 1.014 613 V CA -0.975 61.413 62.300 0.146 0.000 0.831 613 V CB 1.185 33.103 31.823 0.158 0.000 1.000 613 V HN 0.815 nan 8.190 nan 0.000 0.433 614 M N 5.427 125.060 119.600 0.055 0.000 2.243 614 M HA 0.335 4.773 4.480 -0.070 0.000 0.341 614 M C -2.347 173.969 176.300 0.027 0.000 1.130 614 M CA -2.683 52.635 55.300 0.030 0.000 1.162 614 M CB 0.006 32.616 32.600 0.017 0.000 1.497 614 M HN 0.249 nan 8.290 nan 0.000 0.456 615 P HA 0.062 nan 4.420 nan 0.000 0.260 615 P C 0.751 178.067 177.300 0.027 0.000 1.172 615 P CA 1.199 64.304 63.100 0.009 0.000 0.760 615 P CB 0.216 31.900 31.700 -0.026 0.000 0.773 616 G N 1.678 110.507 108.800 0.049 0.000 2.179 616 G HA2 -0.246 3.672 3.960 -0.070 0.000 0.260 616 G HA3 -0.246 3.672 3.960 -0.070 0.000 0.260 616 G C 0.113 175.034 174.900 0.035 0.000 0.977 616 G CA -0.294 44.833 45.100 0.046 0.000 0.641 616 G HN 0.562 nan 8.290 nan 0.000 0.533 617 Q N 0.254 120.073 119.800 0.033 0.000 2.214 617 Q HA 0.569 4.867 4.340 -0.070 0.000 0.251 617 Q C -0.481 175.531 176.000 0.020 0.000 0.936 617 Q CA -0.151 55.663 55.803 0.020 0.000 0.894 617 Q CB 1.395 30.142 28.738 0.015 0.000 1.252 617 Q HN 0.206 nan 8.270 nan 0.000 0.448 618 T N 2.080 116.636 114.554 0.003 0.000 2.795 618 T HA 0.458 4.766 4.350 -0.070 0.000 0.282 618 T C -0.847 173.831 174.700 -0.038 0.000 0.980 618 T CA -0.514 61.581 62.100 -0.008 0.000 1.012 618 T CB 0.523 69.386 68.868 -0.008 0.000 0.936 618 T HN 0.305 nan 8.240 nan 0.000 0.457 619 L N 3.565 124.751 121.223 -0.061 0.000 2.325 619 L HA 0.808 5.106 4.340 -0.070 0.000 0.281 619 L C -0.351 176.436 176.870 -0.138 0.000 1.004 619 L CA -0.496 54.268 54.840 -0.127 0.000 0.823 619 L CB 0.899 42.836 42.059 -0.203 0.000 1.236 619 L HN 0.708 nan 8.230 nan 0.000 0.415 620 A N 6.194 128.936 122.820 -0.130 0.000 2.290 620 A HA 0.690 4.968 4.320 -0.070 0.000 0.310 620 A C -0.820 176.674 177.584 -0.150 0.000 1.202 620 A CA -0.575 51.396 52.037 -0.110 0.000 0.837 620 A CB 0.372 19.338 19.000 -0.057 0.000 1.139 620 A HN 0.752 nan 8.150 nan 0.000 0.509 621 L N 3.488 124.621 121.223 -0.150 0.000 2.275 621 L HA 0.644 4.943 4.340 -0.070 0.000 0.288 621 L C 0.069 176.878 176.870 -0.101 0.000 1.046 621 L CA -0.632 54.119 54.840 -0.149 0.000 0.805 621 L CB 1.099 43.064 42.059 -0.156 0.000 1.193 621 L HN 0.657 nan 8.230 nan 0.000 0.426 622 V N -0.034 119.845 119.914 -0.059 0.000 3.182 622 V HA 1.112 5.190 4.120 -0.070 0.000 0.308 622 V C -0.178 175.915 176.094 -0.002 0.000 1.240 622 V CA -0.111 62.171 62.300 -0.030 0.000 1.063 622 V CB 1.707 33.563 31.823 0.055 0.000 1.076 622 V HN 0.969 nan 8.190 nan 0.000 0.446 623 G N 0.352 109.156 108.800 0.006 0.000 2.359 623 G HA2 0.401 4.319 3.960 -0.070 0.000 0.314 623 G HA3 0.401 4.319 3.960 -0.070 0.000 0.314 623 G C -3.425 171.484 174.900 0.015 0.000 1.364 623 G CA -0.139 44.973 45.100 0.020 0.000 0.978 623 G HN 0.936 nan 8.290 nan 0.000 0.615 624 P HA 0.362 nan 4.420 nan 0.000 0.271 624 P C 0.387 177.709 177.300 0.037 0.000 1.233 624 P CA -0.106 63.012 63.100 0.029 0.000 0.789 624 P CB 0.308 32.026 31.700 0.029 0.000 0.951 625 S N -0.226 115.500 115.700 0.044 0.000 2.549 625 S HA 0.355 4.783 4.470 -0.070 0.000 0.286 625 S C 1.472 176.100 174.600 0.047 0.000 1.314 625 S CA 0.659 58.891 58.200 0.052 0.000 1.062 625 S CB -0.344 62.884 63.200 0.047 0.000 0.865 625 S HN 0.970 nan 8.310 nan 0.000 0.498 626 G N 1.418 110.251 108.800 0.055 0.000 2.179 626 G HA2 -0.255 3.663 3.960 -0.070 0.000 0.260 626 G HA3 -0.255 3.663 3.960 -0.070 0.000 0.260 626 G C 0.854 175.798 174.900 0.073 0.000 0.977 626 G CA 0.313 45.449 45.100 0.060 0.000 0.641 626 G HN 1.070 nan 8.290 nan 0.000 0.533 627 A N -0.356 122.503 122.820 0.065 0.000 1.969 627 A HA 0.488 4.767 4.320 -0.070 0.000 0.218 627 A C 2.620 180.257 177.584 0.088 0.000 1.169 627 A CA 2.485 54.561 52.037 0.065 0.000 0.635 627 A CB -0.359 18.668 19.000 0.045 0.000 0.810 627 A HN 2.490 nan 8.150 nan 0.000 0.445 628 G N -1.441 107.422 108.800 0.104 0.000 2.155 628 G HA2 -0.157 3.761 3.960 -0.070 0.000 0.130 628 G HA3 -0.157 3.761 3.960 -0.070 0.000 0.130 628 G C 0.744 175.712 174.900 0.113 0.000 1.027 628 G CA 0.457 45.644 45.100 0.144 0.000 0.705 628 G HN 0.440 nan 8.290 nan 0.000 0.496 629 K N 0.725 121.165 120.400 0.067 0.000 2.009 629 K HA -0.064 4.214 4.320 -0.070 0.000 0.210 629 K C 2.526 179.156 176.600 0.050 0.000 1.049 629 K CA 1.841 58.143 56.287 0.026 0.000 0.929 629 K CB -0.298 32.192 32.500 -0.016 0.000 0.714 629 K HN 0.272 nan 8.250 nan 0.000 0.440 630 S N 0.667 116.414 115.700 0.079 0.000 2.402 630 S HA -0.094 4.334 4.470 -0.070 0.000 0.229 630 S C 2.033 176.710 174.600 0.128 0.000 1.021 630 S CA 1.503 59.754 58.200 0.085 0.000 0.974 630 S CB -0.346 62.906 63.200 0.088 0.000 0.800 630 S HN 0.332 nan 8.310 nan 0.000 0.484 631 T N 2.845 117.511 114.554 0.185 0.000 2.720 631 T HA -0.048 4.260 4.350 -0.070 0.000 0.268 631 T C 1.691 176.488 174.700 0.162 0.000 1.037 631 T CA 1.149 63.379 62.100 0.216 0.000 1.144 631 T CB -0.471 68.560 68.868 0.271 0.000 0.864 631 T HN 0.326 nan 8.240 nan 0.000 0.444 632 I N 0.702 121.369 120.570 0.162 0.000 2.208 632 I HA -0.175 3.954 4.170 -0.070 0.000 0.245 632 I C 2.233 178.493 176.117 0.238 0.000 1.097 632 I CA 1.265 62.687 61.300 0.202 0.000 1.363 632 I CB -0.382 37.654 38.000 0.061 0.000 1.051 632 I HN 0.229 nan 8.210 nan 0.000 0.413 633 L N -0.125 121.188 121.223 0.151 0.000 2.056 633 L HA -0.170 4.128 4.340 -0.070 0.000 0.207 633 L C 2.728 179.708 176.870 0.184 0.000 1.078 633 L CA 1.266 56.194 54.840 0.148 0.000 0.749 633 L CB -0.692 41.402 42.059 0.058 0.000 0.901 633 L HN 0.178 nan 8.230 nan 0.000 0.433 634 R N 0.272 120.864 120.500 0.154 0.000 2.091 634 R HA -0.158 4.140 4.340 -0.070 0.000 0.238 634 R C 2.285 178.741 176.300 0.260 0.000 1.136 634 R CA 1.267 57.478 56.100 0.185 0.000 0.959 634 R CB -0.447 30.003 30.300 0.250 0.000 0.856 634 R HN 0.351 nan 8.270 nan 0.000 0.437 635 L N 0.140 121.488 121.223 0.208 0.000 2.093 635 L HA -0.154 4.144 4.340 -0.070 0.000 0.208 635 L C 2.358 179.337 176.870 0.181 0.000 1.085 635 L CA 0.544 55.465 54.840 0.134 0.000 0.755 635 L CB -0.380 41.718 42.059 0.065 0.000 0.904 635 L HN 0.165 nan 8.230 nan 0.000 0.435 636 L N -0.753 120.670 121.223 0.334 0.000 2.093 636 L HA -0.181 4.117 4.340 -0.070 0.000 0.208 636 L C 2.176 179.204 176.870 0.264 0.000 1.085 636 L CA 1.616 56.644 54.840 0.314 0.000 0.755 636 L CB -0.529 41.782 42.059 0.420 0.000 0.904 636 L HN 0.054 nan 8.230 nan 0.000 0.435 637 F N 0.410 120.435 119.950 0.125 0.000 2.604 637 F HA -0.002 4.482 4.527 -0.071 0.000 0.298 637 F C 1.582 177.439 175.800 0.096 0.000 1.131 637 F CA 0.628 58.691 58.000 0.105 0.000 1.457 637 F CB -0.146 38.913 39.000 0.098 0.000 1.095 637 F HN 0.149 nan 8.300 nan 0.000 0.574 638 R N -1.071 119.523 120.500 0.157 0.000 3.423 638 R HA -0.285 4.013 4.340 -0.070 0.000 0.271 638 R C 0.808 177.161 176.300 0.088 0.000 1.093 638 R CA 0.314 56.448 56.100 0.057 0.000 0.730 638 R CB -2.152 28.124 30.300 -0.041 0.000 1.190 638 R HN 0.390 nan 8.270 nan 0.000 0.437 639 F N -0.238 119.714 119.950 0.003 0.000 2.259 639 F HA 0.018 4.502 4.527 -0.071 0.000 0.298 639 F C 0.400 175.922 175.800 -0.463 0.000 1.088 639 F CA 1.265 59.151 58.000 -0.190 0.000 1.358 639 F CB 0.242 39.102 39.000 -0.235 0.000 1.040 639 F HN 0.174 nan 8.300 nan 0.000 0.505 640 Y N -0.780 119.574 120.300 0.090 0.000 2.576 640 Y HA 0.369 4.877 4.550 -0.071 0.000 0.346 640 Y C -0.135 175.750 175.900 -0.026 0.000 1.018 640 Y CA -1.878 56.223 58.100 0.001 0.000 1.050 640 Y CB 0.478 38.919 38.460 -0.033 0.000 1.280 640 Y HN -0.335 nan 8.280 nan 0.000 0.474 641 D N 1.880 122.408 120.400 0.214 0.000 2.312 641 D HA 0.378 4.976 4.640 -0.070 0.000 0.248 641 D C -0.197 176.239 176.300 0.227 0.000 1.086 641 D CA -0.195 53.889 54.000 0.140 0.000 0.948 641 D CB 1.496 42.356 40.800 0.102 0.000 1.162 641 D HN 0.578 nan 8.370 nan 0.000 0.446 642 I N -1.778 118.882 120.570 0.150 0.000 2.498 642 I HA 0.279 4.407 4.170 -0.070 0.000 0.301 642 I C 1.201 177.405 176.117 0.145 0.000 0.984 642 I CA -0.615 60.816 61.300 0.218 0.000 1.204 642 I CB 1.761 39.821 38.000 0.100 0.000 1.362 642 I HN 0.187 nan 8.210 nan 0.000 0.471 643 S N 2.538 118.323 115.700 0.142 0.000 2.470 643 S HA 0.101 4.529 4.470 -0.070 0.000 0.225 643 S C 0.807 175.427 174.600 0.033 0.000 1.006 643 S CA 0.233 58.467 58.200 0.057 0.000 0.934 643 S CB -0.107 63.099 63.200 0.011 0.000 0.778 643 S HN 0.796 nan 8.310 nan 0.000 0.517 644 S N -1.513 114.226 115.700 0.066 0.000 2.643 644 S HA 0.629 5.057 4.470 -0.070 0.000 0.270 644 S C -0.115 174.533 174.600 0.079 0.000 1.166 644 S CA 0.101 58.319 58.200 0.029 0.000 0.815 644 S CB 0.927 64.084 63.200 -0.073 0.000 1.139 644 S HN 1.567 nan 8.310 nan 0.000 0.472 645 G N 0.404 109.235 108.800 0.051 0.000 2.681 645 G HA2 -0.062 3.856 3.960 -0.070 0.000 0.220 645 G HA3 -0.062 3.856 3.960 -0.070 0.000 0.220 645 G C -0.310 174.573 174.900 -0.029 0.000 1.353 645 G CA -0.169 44.958 45.100 0.045 0.000 0.872 645 G HN 1.747 nan 8.290 nan 0.000 0.557 646 C N -0.554 118.694 119.300 -0.086 0.000 2.811 646 C HA 0.681 5.099 4.460 -0.070 0.000 0.352 646 C C -0.299 174.544 174.990 -0.244 0.000 1.098 646 C CA -0.633 58.306 59.018 -0.131 0.000 1.295 646 C CB 0.278 27.968 27.740 -0.084 0.000 1.758 646 C HN 0.784 nan 8.230 nan 0.000 0.488 647 I N 5.444 125.832 120.570 -0.302 0.000 2.378 647 I HA 0.592 4.720 4.170 -0.070 0.000 0.291 647 I C 0.051 176.044 176.117 -0.208 0.000 0.992 647 I CA -0.318 60.727 61.300 -0.424 0.000 1.154 647 I CB 1.253 38.863 38.000 -0.650 0.000 1.315 647 I HN 0.550 nan 8.210 nan 0.000 0.448 648 R N 6.307 126.726 120.500 -0.136 0.000 2.750 648 R HA 0.711 5.009 4.340 -0.070 0.000 0.281 648 R C -1.201 175.089 176.300 -0.017 0.000 0.972 648 R CA -0.883 55.177 56.100 -0.066 0.000 0.912 648 R CB 2.755 33.020 30.300 -0.057 0.000 1.187 648 R HN 0.510 nan 8.270 nan 0.000 0.464 649 I N 2.485 123.051 120.570 -0.006 0.000 2.389 649 I HA 0.137 4.265 4.170 -0.070 0.000 0.288 649 I C -0.522 175.563 176.117 -0.053 0.000 0.999 649 I CA -0.443 60.862 61.300 0.007 0.000 1.129 649 I CB 1.750 39.796 38.000 0.078 0.000 1.288 649 I HN 0.630 nan 8.210 nan 0.000 0.444 650 D N 5.633 125.975 120.400 -0.097 0.000 2.689 650 D HA -0.194 4.404 4.640 -0.070 0.000 0.237 650 D C 1.094 177.343 176.300 -0.085 0.000 1.148 650 D CA 1.621 55.541 54.000 -0.133 0.000 0.656 650 D CB -0.881 39.779 40.800 -0.235 0.000 1.050 650 D HN 1.150 nan 8.370 nan 0.000 0.426 651 G N -0.420 108.344 108.800 -0.060 0.000 2.179 651 G HA2 -0.347 3.571 3.960 -0.070 0.000 0.260 651 G HA3 -0.347 3.571 3.960 -0.070 0.000 0.260 651 G C 0.138 175.012 174.900 -0.043 0.000 0.977 651 G CA 0.531 45.602 45.100 -0.048 0.000 0.641 651 G HN 0.503 nan 8.290 nan 0.000 0.533 652 Q N 0.465 120.239 119.800 -0.042 0.000 2.333 652 Q HA 0.439 4.737 4.340 -0.070 0.000 0.268 652 Q C -0.861 175.117 176.000 -0.037 0.000 1.007 652 Q CA -0.917 54.865 55.803 -0.035 0.000 0.810 652 Q CB 1.888 30.610 28.738 -0.027 0.000 1.264 652 Q HN 0.199 nan 8.270 nan 0.000 0.452 653 D N 3.107 123.483 120.400 -0.041 0.000 2.502 653 D HA -0.077 4.521 4.640 -0.070 0.000 0.249 653 D C 0.985 177.258 176.300 -0.045 0.000 1.188 653 D CA 0.204 54.173 54.000 -0.052 0.000 0.890 653 D CB 0.721 41.493 40.800 -0.046 0.000 1.140 653 D HN 0.725 nan 8.370 nan 0.000 0.505 654 I N 1.570 122.107 120.570 -0.055 0.000 2.567 654 I HA -0.207 3.921 4.170 -0.070 0.000 0.257 654 I C 1.637 177.728 176.117 -0.045 0.000 1.184 654 I CA 1.145 62.420 61.300 -0.041 0.000 1.451 654 I CB -0.351 37.625 38.000 -0.041 0.000 1.089 654 I HN 0.257 nan 8.210 nan 0.000 0.441 655 S N 0.084 115.754 115.700 -0.050 0.000 2.607 655 S HA -0.013 4.415 4.470 -0.070 0.000 0.224 655 S C 1.638 176.220 174.600 -0.031 0.000 0.969 655 S CA 0.378 58.554 58.200 -0.040 0.000 0.927 655 S CB -0.306 62.872 63.200 -0.037 0.000 0.772 655 S HN 0.725 nan 8.310 nan 0.000 0.533 656 Q N 0.625 120.408 119.800 -0.029 0.000 2.217 656 Q HA 0.293 4.591 4.340 -0.070 0.000 0.217 656 Q C 0.319 176.309 176.000 -0.018 0.000 0.844 656 Q CA -0.051 55.739 55.803 -0.023 0.000 0.957 656 Q CB 1.382 30.107 28.738 -0.022 0.000 1.127 656 Q HN 0.673 nan 8.270 nan 0.000 0.503 657 V N -1.674 118.229 119.914 -0.017 0.000 3.093 657 V HA 0.522 4.600 4.120 -0.070 0.000 0.320 657 V C 0.416 176.499 176.094 -0.018 0.000 1.093 657 V CA -0.906 61.388 62.300 -0.009 0.000 1.016 657 V CB 1.281 33.106 31.823 0.004 0.000 1.096 657 V HN 0.209 nan 8.190 nan 0.000 0.452 658 T N 0.121 114.667 114.554 -0.013 0.000 2.934 658 T HA 0.131 4.439 4.350 -0.070 0.000 0.306 658 T C 0.790 175.464 174.700 -0.044 0.000 1.042 658 T CA 0.586 62.671 62.100 -0.025 0.000 1.145 658 T CB 0.548 69.405 68.868 -0.019 0.000 0.982 658 T HN 0.828 nan 8.240 nan 0.000 0.544 659 Q N 2.256 122.017 119.800 -0.064 0.000 2.124 659 Q HA -0.049 4.249 4.340 -0.070 0.000 0.202 659 Q C 2.701 178.626 176.000 -0.124 0.000 0.977 659 Q CA 1.499 57.237 55.803 -0.109 0.000 0.850 659 Q CB -0.514 28.155 28.738 -0.114 0.000 0.901 659 Q HN 0.965 nan 8.270 nan 0.000 0.429 660 A N 1.072 123.841 122.820 -0.084 0.000 1.865 660 A HA -0.278 4.000 4.320 -0.070 0.000 0.217 660 A C 2.285 179.817 177.584 -0.087 0.000 1.191 660 A CA 2.144 54.132 52.037 -0.082 0.000 0.623 660 A CB -0.958 18.009 19.000 -0.056 0.000 0.826 660 A HN 0.489 nan 8.150 nan 0.000 0.444 661 S N -0.411 115.260 115.700 -0.048 0.000 2.383 661 S HA -0.127 4.301 4.470 -0.070 0.000 0.227 661 S C 1.883 176.508 174.600 0.043 0.000 1.026 661 S CA 1.321 59.516 58.200 -0.009 0.000 0.981 661 S CB -0.733 62.502 63.200 0.057 0.000 0.818 661 S HN 0.526 nan 8.310 nan 0.000 0.472 662 L N 2.159 123.387 121.223 0.008 0.000 1.971 662 L HA -0.063 4.235 4.340 -0.070 0.000 0.215 662 L C 2.605 179.440 176.870 -0.059 0.000 1.072 662 L CA 1.954 56.797 54.840 0.005 0.000 0.758 662 L CB -0.772 41.235 42.059 -0.086 0.000 0.889 662 L HN 0.220 nan 8.230 nan 0.000 0.433 663 R N -0.493 119.885 120.500 -0.203 0.000 2.189 663 R HA -0.071 4.227 4.340 -0.070 0.000 0.223 663 R C 2.384 178.612 176.300 -0.119 0.000 1.092 663 R CA 1.125 57.077 56.100 -0.247 0.000 0.989 663 R CB -0.545 29.497 30.300 -0.430 0.000 0.876 663 R HN 0.707 nan 8.270 nan 0.000 0.457 664 S N 0.306 115.894 115.700 -0.187 0.000 2.440 664 S HA -0.160 4.268 4.470 -0.070 0.000 0.238 664 S C 1.317 175.645 174.600 -0.452 0.000 1.010 664 S CA 0.947 58.962 58.200 -0.307 0.000 0.972 664 S CB -0.255 62.710 63.200 -0.391 0.000 0.774 664 S HN 0.415 nan 8.310 nan 0.000 0.501 665 H N 0.132 119.089 119.070 -0.188 0.000 2.549 665 H HA 0.466 4.988 4.556 -0.056 0.000 0.279 665 H C -0.185 175.026 175.328 -0.195 0.000 1.018 665 H CA -0.076 55.760 56.048 -0.353 0.000 1.175 665 H CB 0.211 29.593 29.762 -0.633 0.000 1.485 665 H HN 0.448 nan 8.280 nan 0.000 0.543 666 I N 0.904 121.490 120.570 0.028 0.000 2.389 666 I HA 0.305 4.434 4.170 -0.070 0.000 0.288 666 I C 0.558 176.758 176.117 0.138 0.000 0.999 666 I CA -0.823 60.558 61.300 0.135 0.000 1.129 666 I CB 2.202 40.362 38.000 0.266 0.000 1.288 666 I HN -0.006 nan 8.210 nan 0.000 0.444 667 G N 5.899 114.757 108.800 0.097 0.000 2.329 667 G HA2 0.509 4.427 3.960 -0.070 0.000 0.309 667 G HA3 0.509 4.427 3.960 -0.070 0.000 0.309 667 G C -0.585 174.353 174.900 0.063 0.000 1.110 667 G CA -0.307 44.836 45.100 0.072 0.000 0.923 667 G HN 0.346 nan 8.290 nan 0.000 0.430 668 V N 3.467 123.398 119.914 0.027 0.000 2.406 668 V HA 0.206 4.284 4.120 -0.070 0.000 0.272 668 V C 0.056 176.134 176.094 -0.026 0.000 1.043 668 V CA -0.446 61.821 62.300 -0.054 0.000 0.915 668 V CB 1.470 33.152 31.823 -0.235 0.000 0.988 668 V HN 0.474 nan 8.190 nan 0.000 0.466 669 V N 8.960 128.864 119.914 -0.017 0.000 2.311 669 V HA 0.367 4.445 4.120 -0.070 0.000 0.275 669 V C -2.101 173.980 176.094 -0.022 0.000 1.022 669 V CA -1.508 60.789 62.300 -0.005 0.000 0.830 669 V CB 1.332 33.163 31.823 0.013 0.000 1.012 669 V HN 0.746 nan 8.190 nan 0.000 0.452 670 P HA 0.347 nan 4.420 nan 0.000 0.281 670 P C 0.624 177.904 177.300 -0.033 0.000 1.264 670 P CA -0.600 62.469 63.100 -0.051 0.000 0.824 670 P CB 1.188 32.847 31.700 -0.069 0.000 1.092 671 Q N -0.257 119.522 119.800 -0.035 0.000 2.118 671 Q HA -0.128 4.170 4.340 -0.070 0.000 0.211 671 Q C -0.003 175.973 176.000 -0.039 0.000 0.998 671 Q CA 1.687 57.470 55.803 -0.033 0.000 0.872 671 Q CB -0.034 28.680 28.738 -0.040 0.000 0.925 671 Q HN 0.592 nan 8.270 nan 0.000 0.414 672 D N -1.292 119.079 120.400 -0.048 0.000 2.552 672 D HA 0.267 4.865 4.640 -0.070 0.000 0.239 672 D C -1.028 175.236 176.300 -0.060 0.000 1.139 672 D CA -0.304 53.665 54.000 -0.051 0.000 0.914 672 D CB 2.076 42.842 40.800 -0.056 0.000 1.461 672 D HN -0.174 nan 8.370 nan 0.000 0.462 673 T N 0.643 115.159 114.554 -0.063 0.000 2.771 673 T HA 0.287 4.596 4.350 -0.070 0.000 0.281 673 T C 0.178 174.804 174.700 -0.123 0.000 0.982 673 T CA -0.525 61.534 62.100 -0.068 0.000 0.978 673 T CB 1.430 70.275 68.868 -0.039 0.000 0.930 673 T HN 0.048 nan 8.240 nan 0.000 0.447 674 V N 5.478 125.284 119.914 -0.180 0.000 2.470 674 V HA 0.221 4.300 4.120 -0.070 0.000 0.276 674 V C 0.217 176.075 176.094 -0.394 0.000 1.040 674 V CA -0.296 61.798 62.300 -0.343 0.000 1.008 674 V CB 0.299 31.831 31.823 -0.485 0.000 0.990 674 V HN 0.700 nan 8.190 nan 0.000 0.477 675 L N 5.859 126.875 121.223 -0.346 0.000 2.282 675 L HA 0.535 4.833 4.340 -0.070 0.000 0.288 675 L C -0.430 176.237 176.870 -0.338 0.000 1.033 675 L CA -0.282 54.409 54.840 -0.249 0.000 0.807 675 L CB 1.375 43.362 42.059 -0.119 0.000 1.209 675 L HN 0.463 nan 8.230 nan 0.000 0.423 676 F N 1.680 121.561 119.950 -0.114 0.000 2.377 676 F HA 0.236 4.720 4.527 -0.071 0.000 0.328 676 F C 1.017 176.780 175.800 -0.061 0.000 1.094 676 F CA -0.626 57.312 58.000 -0.104 0.000 1.093 676 F CB 0.625 39.544 39.000 -0.136 0.000 1.214 676 F HN 0.404 nan 8.300 nan 0.000 0.518 677 N N 3.011 121.809 118.700 0.162 0.000 2.549 677 N HA 0.089 4.787 4.740 -0.070 0.000 0.267 677 N C -0.975 174.584 175.510 0.082 0.000 1.182 677 N CA 0.387 53.484 53.050 0.079 0.000 1.019 677 N CB -0.148 38.369 38.487 0.051 0.000 1.380 677 N HN 0.551 nan 8.380 nan 0.000 0.505 678 D N -0.874 119.571 120.400 0.075 0.000 2.725 678 D HA 0.083 4.681 4.640 -0.070 0.000 0.292 678 D C -0.457 175.882 176.300 0.065 0.000 1.288 678 D CA -0.352 53.688 54.000 0.067 0.000 0.784 678 D CB 1.253 42.100 40.800 0.077 0.000 1.308 678 D HN 0.289 nan 8.370 nan 0.000 0.429 679 T N -0.442 114.153 114.554 0.068 0.000 2.855 679 T HA 0.071 4.379 4.350 -0.070 0.000 0.314 679 T C 1.678 176.445 174.700 0.112 0.000 1.077 679 T CA -0.344 61.806 62.100 0.085 0.000 1.095 679 T CB 0.538 69.465 68.868 0.097 0.000 0.987 679 T HN 0.388 nan 8.240 nan 0.000 0.546 680 I N 2.014 122.661 120.570 0.128 0.000 2.264 680 I HA -0.049 4.080 4.170 -0.070 0.000 0.248 680 I C 2.501 178.736 176.117 0.197 0.000 1.111 680 I CA 1.937 63.328 61.300 0.152 0.000 1.382 680 I CB -1.118 36.983 38.000 0.169 0.000 1.060 680 I HN 0.893 nan 8.210 nan 0.000 0.418 681 A N -0.234 122.734 122.820 0.248 0.000 1.877 681 A HA -0.217 4.062 4.320 -0.070 0.000 0.216 681 A C 2.088 179.775 177.584 0.171 0.000 1.186 681 A CA 2.045 54.247 52.037 0.275 0.000 0.620 681 A CB -0.891 18.264 19.000 0.257 0.000 0.822 681 A HN 0.495 nan 8.150 nan 0.000 0.443 682 D N -0.181 120.299 120.400 0.134 0.000 2.178 682 D HA -0.108 4.490 4.640 -0.070 0.000 0.202 682 D C 1.610 177.993 176.300 0.137 0.000 0.974 682 D CA 0.659 54.722 54.000 0.105 0.000 0.841 682 D CB -0.335 40.505 40.800 0.067 0.000 0.953 682 D HN 0.404 nan 8.370 nan 0.000 0.478 683 N N 0.741 119.537 118.700 0.160 0.000 2.120 683 N HA -0.094 4.604 4.740 -0.070 0.000 0.188 683 N C 2.106 177.754 175.510 0.229 0.000 1.024 683 N CA 0.605 53.777 53.050 0.202 0.000 0.852 683 N CB -0.006 38.582 38.487 0.168 0.000 1.003 683 N HN 0.266 nan 8.380 nan 0.000 0.424 684 I N 0.829 121.516 120.570 0.195 0.000 2.252 684 I HA -0.185 3.943 4.170 -0.070 0.000 0.245 684 I C 2.582 178.800 176.117 0.168 0.000 1.102 684 I CA 0.757 62.167 61.300 0.183 0.000 1.385 684 I CB -0.194 37.914 38.000 0.181 0.000 1.064 684 I HN 0.043 nan 8.210 nan 0.000 0.414 685 R N -0.035 120.552 120.500 0.146 0.000 2.152 685 R HA -0.236 4.062 4.340 -0.070 0.000 0.232 685 R C 2.357 178.719 176.300 0.104 0.000 1.117 685 R CA 1.212 57.370 56.100 0.096 0.000 0.981 685 R CB -0.378 29.963 30.300 0.068 0.000 0.870 685 R HN 0.309 nan 8.270 nan 0.000 0.451 686 Y N 0.489 120.806 120.300 0.028 0.000 2.215 686 Y HA -0.280 4.229 4.550 -0.068 0.000 0.282 686 Y C 2.035 177.958 175.900 0.038 0.000 1.207 686 Y CA 1.802 59.915 58.100 0.022 0.000 1.196 686 Y CB -0.770 37.748 38.460 0.097 0.000 0.969 686 Y HN 0.142 nan 8.280 nan 0.000 0.528 687 G N -0.526 108.280 108.800 0.010 0.000 2.450 687 G HA2 -0.236 3.683 3.960 -0.070 0.000 0.220 687 G HA3 -0.236 3.683 3.960 -0.070 0.000 0.220 687 G C 0.692 175.523 174.900 -0.115 0.000 1.130 687 G CA 0.756 45.819 45.100 -0.060 0.000 0.760 687 G HN 0.321 nan 8.290 nan 0.000 0.557 688 R N -0.533 119.913 120.500 -0.089 0.000 3.090 688 R HA 0.186 4.484 4.340 -0.070 0.000 0.279 688 R C 1.110 177.373 176.300 -0.061 0.000 1.462 688 R CA -0.112 55.936 56.100 -0.086 0.000 1.044 688 R CB 0.794 31.057 30.300 -0.061 0.000 1.365 688 R HN 0.030 nan 8.270 nan 0.000 0.399 689 V N -0.208 119.661 119.914 -0.075 0.000 2.469 689 V HA -0.164 3.914 4.120 -0.070 0.000 0.251 689 V C 1.662 177.738 176.094 -0.031 0.000 1.064 689 V CA 2.166 64.438 62.300 -0.045 0.000 1.066 689 V CB -0.800 30.992 31.823 -0.051 0.000 0.667 689 V HN 0.755 nan 8.190 nan 0.000 0.461 690 T N -1.256 113.276 114.554 -0.037 0.000 3.148 690 T HA 0.482 4.790 4.350 -0.070 0.000 0.253 690 T C 0.863 175.548 174.700 -0.025 0.000 1.134 690 T CA 0.429 62.511 62.100 -0.029 0.000 1.051 690 T CB -0.497 68.351 68.868 -0.033 0.000 0.959 690 T HN 0.965 nan 8.240 nan 0.000 0.525 691 A N 1.240 124.045 122.820 -0.024 0.000 2.462 691 A HA 0.614 4.892 4.320 -0.070 0.000 0.243 691 A C 1.064 178.636 177.584 -0.021 0.000 1.076 691 A CA -0.212 51.813 52.037 -0.021 0.000 0.773 691 A CB -0.319 18.671 19.000 -0.018 0.000 1.010 691 A HN 0.528 nan 8.150 nan 0.000 0.493 692 G N 0.887 109.672 108.800 -0.025 0.000 2.614 692 G HA2 0.209 4.128 3.960 -0.070 0.000 0.239 692 G HA3 0.209 4.128 3.960 -0.070 0.000 0.239 692 G C 0.654 175.528 174.900 -0.043 0.000 1.240 692 G CA -0.221 44.860 45.100 -0.031 0.000 0.842 692 G HN 0.751 nan 8.290 nan 0.000 0.584 693 N N 0.799 119.466 118.700 -0.056 0.000 2.104 693 N HA -0.147 4.552 4.740 -0.070 0.000 0.190 693 N C 2.088 177.522 175.510 -0.126 0.000 1.024 693 N CA 1.589 54.581 53.050 -0.097 0.000 0.853 693 N CB -0.182 38.247 38.487 -0.098 0.000 1.008 693 N HN 0.751 nan 8.380 nan 0.000 0.424 694 D N 0.860 121.205 120.400 -0.092 0.000 2.133 694 D HA -0.206 4.392 4.640 -0.070 0.000 0.195 694 D C 1.249 177.505 176.300 -0.074 0.000 0.997 694 D CA 1.320 55.269 54.000 -0.085 0.000 0.840 694 D CB -0.636 40.129 40.800 -0.057 0.000 0.947 694 D HN 0.413 nan 8.370 nan 0.000 0.452 695 E N 0.268 120.436 120.200 -0.054 0.000 2.107 695 E HA -0.067 4.241 4.350 -0.070 0.000 0.191 695 E C 2.511 179.097 176.600 -0.024 0.000 0.982 695 E CA 0.617 56.996 56.400 -0.034 0.000 0.809 695 E CB 0.073 29.759 29.700 -0.024 0.000 0.756 695 E HN 0.134 nan 8.360 nan 0.000 0.459 696 V N 1.897 121.790 119.914 -0.035 0.000 2.287 696 V HA -0.300 3.779 4.120 -0.070 0.000 0.248 696 V C 2.062 178.156 176.094 0.001 0.000 1.053 696 V CA 2.043 64.339 62.300 -0.006 0.000 1.027 696 V CB -0.494 31.318 31.823 -0.017 0.000 0.646 696 V HN 0.261 nan 8.190 nan 0.000 0.447 697 E N 0.143 120.272 120.200 -0.118 0.000 2.072 697 E HA -0.169 4.140 4.350 -0.070 0.000 0.191 697 E C 2.353 178.955 176.600 0.004 0.000 0.985 697 E CA 1.214 57.571 56.400 -0.072 0.000 0.801 697 E CB -0.366 29.215 29.700 -0.198 0.000 0.750 697 E HN 0.603 nan 8.360 nan 0.000 0.452 698 A N 1.652 124.452 122.820 -0.033 0.000 1.908 698 A HA -0.171 4.107 4.320 -0.070 0.000 0.218 698 A C 2.408 180.001 177.584 0.014 0.000 1.181 698 A CA 1.837 53.860 52.037 -0.024 0.000 0.627 698 A CB -0.672 18.311 19.000 -0.027 0.000 0.818 698 A HN 0.299 nan 8.150 nan 0.000 0.445 699 A N -0.337 122.504 122.820 0.036 0.000 1.898 699 A HA 0.195 4.473 4.320 -0.070 0.000 0.216 699 A C 2.492 180.127 177.584 0.084 0.000 1.181 699 A CA 2.025 54.094 52.037 0.054 0.000 0.620 699 A CB -0.936 18.100 19.000 0.059 0.000 0.819 699 A HN 1.034 nan 8.150 nan 0.000 0.442 700 A N -1.114 121.787 122.820 0.136 0.000 1.898 700 A HA -0.145 4.133 4.320 -0.070 0.000 0.216 700 A C 2.145 179.822 177.584 0.155 0.000 1.181 700 A CA 1.491 53.640 52.037 0.187 0.000 0.620 700 A CB -0.479 18.745 19.000 0.373 0.000 0.819 700 A HN 0.505 nan 8.150 nan 0.000 0.442 701 Q N -0.371 119.498 119.800 0.115 0.000 2.030 701 Q HA -0.211 4.087 4.340 -0.070 0.000 0.204 701 Q C 2.464 178.484 176.000 0.034 0.000 0.986 701 Q CA 1.874 57.698 55.803 0.035 0.000 0.843 701 Q CB -0.744 27.944 28.738 -0.083 0.000 0.904 701 Q HN 0.647 nan 8.270 nan 0.000 0.420 702 A N 0.815 123.652 122.820 0.028 0.000 1.972 702 A HA -0.042 4.236 4.320 -0.070 0.000 0.219 702 A C 2.165 179.769 177.584 0.034 0.000 1.169 702 A CA 1.711 53.763 52.037 0.025 0.000 0.635 702 A CB -0.441 18.572 19.000 0.022 0.000 0.810 702 A HN 0.369 nan 8.150 nan 0.000 0.446 703 A N -1.960 120.888 122.820 0.047 0.000 2.208 703 A HA 0.405 4.683 4.320 -0.070 0.000 0.209 703 A C 1.811 179.419 177.584 0.040 0.000 1.161 703 A CA 1.221 53.285 52.037 0.046 0.000 0.782 703 A CB -0.808 18.226 19.000 0.056 0.000 0.816 703 A HN 1.874 nan 8.150 nan 0.000 0.477 704 G N -1.071 107.755 108.800 0.043 0.000 2.136 704 G HA2 -0.257 3.661 3.960 -0.070 0.000 0.242 704 G HA3 -0.257 3.661 3.960 -0.070 0.000 0.242 704 G C 0.625 175.539 174.900 0.023 0.000 0.989 704 G CA 0.468 45.588 45.100 0.034 0.000 0.682 704 G HN 0.780 nan 8.290 nan 0.000 0.522 705 I N -0.968 119.621 120.570 0.031 0.000 4.070 705 I HA 0.241 4.369 4.170 -0.070 0.000 0.328 705 I C 2.066 178.134 176.117 -0.083 0.000 1.298 705 I CA 0.810 62.095 61.300 -0.025 0.000 1.173 705 I CB 0.120 38.115 38.000 -0.009 0.000 1.051 705 I HN 0.307 nan 8.210 nan 0.000 0.409 706 H N 1.391 120.420 119.070 -0.068 0.000 2.321 706 H HA -0.261 4.254 4.556 -0.070 0.000 0.295 706 H C 1.650 176.879 175.328 -0.165 0.000 1.102 706 H CA 2.652 58.658 56.048 -0.070 0.000 1.266 706 H CB 0.001 29.789 29.762 0.044 0.000 1.363 706 H HN 0.305 nan 8.280 nan 0.000 0.492 707 D N 0.036 120.368 120.400 -0.114 0.000 2.097 707 D HA -0.132 4.467 4.640 -0.070 0.000 0.195 707 D C 2.312 178.429 176.300 -0.306 0.000 0.989 707 D CA 1.382 55.275 54.000 -0.178 0.000 0.827 707 D CB -0.765 40.011 40.800 -0.040 0.000 0.966 707 D HN 0.571 nan 8.370 nan 0.000 0.456 708 A N 0.820 123.449 122.820 -0.317 0.000 1.908 708 A HA -0.174 4.104 4.320 -0.070 0.000 0.218 708 A C 2.392 179.369 177.584 -1.012 0.000 1.181 708 A CA 1.073 52.839 52.037 -0.451 0.000 0.627 708 A CB -0.788 18.030 19.000 -0.304 0.000 0.818 708 A HN 0.217 nan 8.150 nan 0.000 0.445 709 I N -0.732 119.193 120.570 -1.075 0.000 2.315 709 I HA -0.247 3.881 4.170 -0.070 0.000 0.248 709 I C 2.336 177.905 176.117 -0.913 0.000 1.117 709 I CA 0.997 61.467 61.300 -1.384 0.000 1.404 709 I CB -0.250 37.087 38.000 -1.106 0.000 1.071 709 I HN 0.253 nan 8.210 nan 0.000 0.419 710 M N 0.067 119.256 119.600 -0.685 0.000 2.374 710 M HA -0.062 4.376 4.480 -0.070 0.000 0.264 710 M C 2.217 178.367 176.300 -0.251 0.000 1.067 710 M CA 1.098 56.157 55.300 -0.402 0.000 1.103 710 M CB -1.180 31.210 32.600 -0.350 0.000 1.402 710 M HN 0.257 nan 8.290 nan 0.000 0.444 711 A N -0.548 122.096 122.820 -0.293 0.000 2.251 711 A HA 0.127 4.405 4.320 -0.070 0.000 0.209 711 A C 0.498 178.116 177.584 0.057 0.000 1.187 711 A CA -0.128 51.842 52.037 -0.111 0.000 0.823 711 A CB -0.353 18.597 19.000 -0.083 0.000 0.846 711 A HN 0.188 nan 8.150 nan 0.000 0.486 712 F N -0.046 119.842 119.950 -0.103 0.000 2.406 712 F HA 0.323 4.808 4.527 -0.070 0.000 0.327 712 F C -1.120 174.644 175.800 -0.059 0.000 1.153 712 F CA -2.180 55.770 58.000 -0.083 0.000 1.218 712 F CB 0.039 38.976 39.000 -0.105 0.000 1.215 712 F HN -0.016 nan 8.300 nan 0.000 0.570 713 P HA -0.093 nan 4.420 nan 0.000 0.219 713 P C 0.238 177.579 177.300 0.068 0.000 1.150 713 P CA 1.345 64.489 63.100 0.074 0.000 0.814 713 P CB 0.261 31.979 31.700 0.030 0.000 0.787 714 E N -0.875 119.375 120.200 0.083 0.000 2.496 714 E HA 0.339 4.647 4.350 -0.070 0.000 0.200 714 E C 1.203 177.863 176.600 0.099 0.000 1.016 714 E CA 0.185 56.630 56.400 0.076 0.000 0.962 714 E CB -0.304 29.432 29.700 0.059 0.000 1.071 714 E HN 0.105 nan 8.360 nan 0.000 0.457 715 G N 1.133 109.991 108.800 0.096 0.000 2.651 715 G HA2 -0.434 3.484 3.960 -0.070 0.000 0.315 715 G HA3 -0.434 3.484 3.960 -0.070 0.000 0.315 715 G C 0.751 175.665 174.900 0.025 0.000 1.258 715 G CA 0.673 45.789 45.100 0.028 0.000 1.002 715 G HN 0.396 nan 8.290 nan 0.000 0.551 716 Y N 1.653 121.980 120.300 0.046 0.000 2.574 716 Y HA 0.064 4.572 4.550 -0.070 0.000 0.294 716 Y C 3.064 179.013 175.900 0.082 0.000 1.142 716 Y CA 1.539 59.678 58.100 0.066 0.000 1.314 716 Y CB 0.121 38.609 38.460 0.048 0.000 0.991 716 Y HN 0.188 nan 8.280 nan 0.000 0.555 717 R N -0.412 120.205 120.500 0.195 0.000 2.297 717 R HA 0.081 4.379 4.340 -0.070 0.000 0.197 717 R C 0.244 176.602 176.300 0.096 0.000 0.943 717 R CA 0.213 56.391 56.100 0.131 0.000 1.038 717 R CB -0.814 29.546 30.300 0.099 0.000 0.957 717 R HN 0.078 nan 8.270 nan 0.000 0.484 718 T N 2.978 117.596 114.554 0.107 0.000 2.829 718 T HA -0.005 4.303 4.350 -0.070 0.000 0.293 718 T C 0.548 175.259 174.700 0.018 0.000 0.970 718 T CA 0.158 62.289 62.100 0.052 0.000 1.168 718 T CB 0.692 69.598 68.868 0.063 0.000 0.911 718 T HN -0.036 nan 8.240 nan 0.000 0.535 719 Q N 2.804 122.597 119.800 -0.011 0.000 2.274 719 Q HA 0.237 4.536 4.340 -0.070 0.000 0.280 719 Q C 0.468 176.434 176.000 -0.057 0.000 1.047 719 Q CA -0.023 55.770 55.803 -0.016 0.000 0.907 719 Q CB 0.645 29.372 28.738 -0.018 0.000 1.171 719 Q HN 0.649 nan 8.270 nan 0.000 0.381 720 V N -0.599 119.297 119.914 -0.030 0.000 3.240 720 V HA 0.990 5.068 4.120 -0.070 0.000 0.306 720 V C 0.421 176.497 176.094 -0.030 0.000 1.227 720 V CA 0.091 62.358 62.300 -0.054 0.000 1.047 720 V CB 1.147 32.946 31.823 -0.040 0.000 1.203 720 V HN 0.975 nan 8.190 nan 0.000 0.471 721 G N -0.194 108.580 108.800 -0.043 0.000 2.615 721 G HA2 -0.136 3.783 3.960 -0.070 0.000 0.218 721 G HA3 -0.136 3.783 3.960 -0.070 0.000 0.218 721 G C 0.268 175.138 174.900 -0.051 0.000 1.339 721 G CA 0.326 45.400 45.100 -0.044 0.000 0.884 721 G HN 0.989 nan 8.290 nan 0.000 0.559 722 E N 0.362 120.534 120.200 -0.047 0.000 2.033 722 E HA -0.177 4.131 4.350 -0.070 0.000 0.199 722 E C 2.355 178.933 176.600 -0.037 0.000 1.011 722 E CA 1.662 58.036 56.400 -0.043 0.000 0.815 722 E CB -0.122 29.556 29.700 -0.037 0.000 0.755 722 E HN 0.523 nan 8.360 nan 0.000 0.451 723 R N 0.608 121.092 120.500 -0.027 0.000 2.404 723 R HA 0.163 4.462 4.340 -0.070 0.000 0.236 723 R C 0.732 177.012 176.300 -0.032 0.000 1.044 723 R CA 0.150 56.236 56.100 -0.025 0.000 1.133 723 R CB 0.337 30.629 30.300 -0.013 0.000 1.142 723 R HN 0.067 nan 8.270 nan 0.000 0.512 724 G N -0.385 108.387 108.800 -0.047 0.000 3.135 724 G HA2 0.316 4.235 3.960 -0.070 0.000 0.278 724 G HA3 0.316 4.235 3.960 -0.070 0.000 0.278 724 G C -1.451 173.389 174.900 -0.100 0.000 1.302 724 G CA -0.817 44.243 45.100 -0.066 0.000 0.880 724 G HN 0.037 nan 8.290 nan 0.000 0.574 725 L N 0.327 121.460 121.223 -0.151 0.000 2.525 725 L HA 0.358 4.656 4.340 -0.070 0.000 0.278 725 L C 0.526 177.275 176.870 -0.202 0.000 1.218 725 L CA -0.360 54.350 54.840 -0.217 0.000 0.878 725 L CB 0.565 42.391 42.059 -0.388 0.000 1.127 725 L HN 0.379 nan 8.230 nan 0.000 0.492 726 K N 5.252 125.553 120.400 -0.165 0.000 2.349 726 K HA 0.282 4.560 4.320 -0.070 0.000 0.289 726 K C -0.920 175.596 176.600 -0.139 0.000 1.064 726 K CA 0.274 56.487 56.287 -0.124 0.000 0.947 726 K CB -0.223 32.226 32.500 -0.085 0.000 1.007 726 K HN 0.599 nan 8.250 nan 0.000 0.478 727 L N 3.516 124.675 121.223 -0.106 0.000 2.417 727 L HA 0.203 4.501 4.340 -0.070 0.000 0.268 727 L C 0.807 177.667 176.870 -0.017 0.000 1.158 727 L CA -0.516 54.298 54.840 -0.044 0.000 0.819 727 L CB 1.088 43.146 42.059 -0.001 0.000 1.112 727 L HN 0.823 nan 8.230 nan 0.000 0.458 728 S N 1.249 116.958 115.700 0.015 0.000 2.596 728 S HA 0.103 4.531 4.470 -0.070 0.000 0.260 728 S C 1.292 175.894 174.600 0.004 0.000 1.336 728 S CA -0.216 57.988 58.200 0.008 0.000 0.993 728 S CB 1.127 64.339 63.200 0.021 0.000 0.923 728 S HN 0.793 nan 8.310 nan 0.000 0.567 729 G N 0.416 109.214 108.800 -0.004 0.000 2.442 729 G HA2 -0.018 3.901 3.960 -0.070 0.000 0.219 729 G HA3 -0.018 3.901 3.960 -0.070 0.000 0.219 729 G C 1.319 176.219 174.900 -0.000 0.000 1.141 729 G CA 0.615 45.710 45.100 -0.008 0.000 0.763 729 G HN 1.004 nan 8.290 nan 0.000 0.554 730 G N 0.286 109.090 108.800 0.007 0.000 2.421 730 G HA2 -0.038 3.880 3.960 -0.070 0.000 0.217 730 G HA3 -0.038 3.880 3.960 -0.070 0.000 0.217 730 G C 1.606 176.518 174.900 0.021 0.000 1.143 730 G CA 0.955 46.062 45.100 0.011 0.000 0.784 730 G HN 0.520 nan 8.290 nan 0.000 0.541 731 E N 0.320 120.540 120.200 0.034 0.000 2.072 731 E HA -0.033 4.275 4.350 -0.070 0.000 0.190 731 E C 2.485 179.113 176.600 0.046 0.000 0.982 731 E CA 0.743 57.175 56.400 0.054 0.000 0.803 731 E CB -0.017 29.746 29.700 0.106 0.000 0.755 731 E HN 0.324 nan 8.360 nan 0.000 0.453 732 K N 0.759 121.176 120.400 0.029 0.000 2.032 732 K HA -0.235 4.043 4.320 -0.070 0.000 0.209 732 K C 2.305 178.914 176.600 0.015 0.000 1.048 732 K CA 1.402 57.697 56.287 0.015 0.000 0.927 732 K CB -0.119 32.376 32.500 -0.009 0.000 0.712 732 K HN 0.074 nan 8.250 nan 0.000 0.441 733 Q N 0.676 120.482 119.800 0.011 0.000 2.096 733 Q HA -0.169 4.129 4.340 -0.070 0.000 0.204 733 Q C 2.060 178.075 176.000 0.025 0.000 0.982 733 Q CA 1.515 57.325 55.803 0.012 0.000 0.850 733 Q CB 0.093 28.835 28.738 0.008 0.000 0.901 733 Q HN 0.225 nan 8.270 nan 0.000 0.422 734 R N -0.724 119.793 120.500 0.029 0.000 2.120 734 R HA -0.119 4.179 4.340 -0.070 0.000 0.234 734 R C 2.249 178.579 176.300 0.050 0.000 1.123 734 R CA 1.239 57.361 56.100 0.036 0.000 0.975 734 R CB -0.191 30.128 30.300 0.031 0.000 0.866 734 R HN 0.156 nan 8.270 nan 0.000 0.446 735 V N 0.950 120.897 119.914 0.055 0.000 2.295 735 V HA -0.263 3.815 4.120 -0.070 0.000 0.246 735 V C 2.450 178.592 176.094 0.081 0.000 1.049 735 V CA 2.021 64.366 62.300 0.075 0.000 1.024 735 V CB -0.718 31.149 31.823 0.075 0.000 0.648 735 V HN 0.410 nan 8.190 nan 0.000 0.447 736 A N -0.168 122.690 122.820 0.063 0.000 1.933 736 A HA -0.182 4.096 4.320 -0.070 0.000 0.218 736 A C 2.172 179.795 177.584 0.065 0.000 1.175 736 A CA 1.945 54.022 52.037 0.067 0.000 0.628 736 A CB -0.550 18.474 19.000 0.040 0.000 0.814 736 A HN 0.524 nan 8.150 nan 0.000 0.444 737 I N -0.261 120.341 120.570 0.053 0.000 2.179 737 I HA -0.278 3.850 4.170 -0.070 0.000 0.242 737 I C 2.989 179.141 176.117 0.058 0.000 1.088 737 I CA 1.106 62.435 61.300 0.049 0.000 1.357 737 I CB -0.372 37.653 38.000 0.041 0.000 1.051 737 I HN 0.342 nan 8.210 nan 0.000 0.409 738 A N 0.846 123.707 122.820 0.069 0.000 1.908 738 A HA -0.236 4.042 4.320 -0.070 0.000 0.218 738 A C 2.388 180.022 177.584 0.084 0.000 1.181 738 A CA 1.688 53.773 52.037 0.080 0.000 0.627 738 A CB -0.645 18.416 19.000 0.101 0.000 0.818 738 A HN 0.325 nan 8.150 nan 0.000 0.445 739 R N -0.962 119.598 120.500 0.099 0.000 2.091 739 R HA -0.108 4.190 4.340 -0.070 0.000 0.238 739 R C 2.272 178.611 176.300 0.066 0.000 1.136 739 R CA 1.957 58.121 56.100 0.106 0.000 0.959 739 R CB -0.774 29.623 30.300 0.163 0.000 0.856 739 R HN 0.571 nan 8.270 nan 0.000 0.437 740 T N 1.076 115.666 114.554 0.059 0.000 2.812 740 T HA -0.038 4.270 4.350 -0.070 0.000 0.264 740 T C 1.926 176.644 174.700 0.030 0.000 1.042 740 T CA 0.970 63.095 62.100 0.041 0.000 1.140 740 T CB -0.120 68.773 68.868 0.042 0.000 0.870 740 T HN 0.127 nan 8.240 nan 0.000 0.445 741 I N 0.630 121.221 120.570 0.036 0.000 2.208 741 I HA -0.152 3.976 4.170 -0.070 0.000 0.245 741 I C 2.289 178.419 176.117 0.022 0.000 1.097 741 I CA 0.901 62.219 61.300 0.030 0.000 1.363 741 I CB -0.276 37.745 38.000 0.035 0.000 1.051 741 I HN 0.154 nan 8.210 nan 0.000 0.413 742 L N 1.070 122.309 121.223 0.026 0.000 2.017 742 L HA -0.229 4.069 4.340 -0.070 0.000 0.208 742 L C 2.477 179.343 176.870 -0.007 0.000 1.073 742 L CA 1.892 56.740 54.840 0.015 0.000 0.745 742 L CB -0.598 41.477 42.059 0.028 0.000 0.894 742 L HN 0.086 nan 8.230 nan 0.000 0.432 743 K N 0.252 120.644 120.400 -0.013 0.000 2.152 743 K HA -0.088 4.190 4.320 -0.070 0.000 0.206 743 K C 0.883 177.456 176.600 -0.044 0.000 1.048 743 K CA 0.933 57.195 56.287 -0.041 0.000 0.933 743 K CB -0.229 32.245 32.500 -0.043 0.000 0.721 743 K HN 0.406 nan 8.250 nan 0.000 0.447 744 A N 1.275 124.083 122.820 -0.020 0.000 2.610 744 A HA -0.111 4.167 4.320 -0.070 0.000 0.299 744 A C -2.193 175.370 177.584 -0.035 0.000 1.487 744 A CA 0.511 52.539 52.037 -0.014 0.000 0.743 744 A CB -1.913 17.080 19.000 -0.011 0.000 1.070 744 A HN 0.420 nan 8.150 nan 0.000 0.439 745 P HA 0.414 nan 4.420 nan 0.000 0.274 745 P C 1.207 178.485 177.300 -0.036 0.000 1.246 745 P CA 0.539 63.595 63.100 -0.073 0.000 0.795 745 P CB 0.752 32.434 31.700 -0.031 0.000 1.006 746 G N 0.305 109.034 108.800 -0.119 0.000 2.777 746 G HA2 0.196 4.114 3.960 -0.070 0.000 0.211 746 G HA3 0.196 4.114 3.960 -0.070 0.000 0.211 746 G C 0.490 175.546 174.900 0.260 0.000 1.149 746 G CA 0.059 45.245 45.100 0.142 0.000 0.785 746 G HN 0.418 nan 8.290 nan 0.000 0.536 747 I N 1.294 121.958 120.570 0.156 0.000 2.582 747 I HA 0.374 4.502 4.170 -0.070 0.000 0.292 747 I C -1.110 175.082 176.117 0.125 0.000 1.066 747 I CA -0.947 60.463 61.300 0.184 0.000 1.053 747 I CB 2.642 40.785 38.000 0.238 0.000 1.241 747 I HN -0.206 nan 8.210 nan 0.000 0.421 748 I N 6.608 127.244 120.570 0.110 0.000 2.404 748 I HA 0.430 4.558 4.170 -0.070 0.000 0.293 748 I C -0.418 175.749 176.117 0.084 0.000 0.992 748 I CA -0.588 60.763 61.300 0.084 0.000 1.149 748 I CB 1.731 39.768 38.000 0.062 0.000 1.315 748 I HN 0.354 nan 8.210 nan 0.000 0.446 749 L N 6.704 127.970 121.223 0.073 0.000 2.294 749 L HA 0.461 4.759 4.340 -0.070 0.000 0.283 749 L C -0.731 176.149 176.870 0.017 0.000 1.015 749 L CA -0.699 54.173 54.840 0.053 0.000 0.831 749 L CB 1.790 43.886 42.059 0.062 0.000 1.217 749 L HN 0.327 nan 8.230 nan 0.000 0.420 750 L N 3.600 124.832 121.223 0.015 0.000 2.319 750 L HA 0.493 4.792 4.340 -0.070 0.000 0.281 750 L C -0.815 176.062 176.870 0.012 0.000 1.005 750 L CA -0.045 54.802 54.840 0.011 0.000 0.828 750 L CB 1.522 43.591 42.059 0.018 0.000 1.227 750 L HN 0.372 nan 8.230 nan 0.000 0.415 751 D N 4.223 124.630 120.400 0.012 0.000 2.454 751 D HA 0.188 4.786 4.640 -0.070 0.000 0.225 751 D C -0.486 175.854 176.300 0.066 0.000 1.081 751 D CA -0.193 53.830 54.000 0.038 0.000 0.864 751 D CB 0.703 41.512 40.800 0.015 0.000 1.040 751 D HN 0.582 nan 8.370 nan 0.000 0.517 752 E N 1.611 121.885 120.200 0.124 0.000 2.415 752 E HA 0.275 4.584 4.350 -0.070 0.000 0.263 752 E C 0.120 176.770 176.600 0.083 0.000 0.995 752 E CA -0.272 56.205 56.400 0.130 0.000 0.915 752 E CB 0.815 30.625 29.700 0.184 0.000 0.951 752 E HN 0.539 nan 8.360 nan 0.000 0.449 753 A N 2.809 125.631 122.820 0.003 0.000 2.561 753 A HA -0.029 4.249 4.320 -0.070 0.000 0.234 753 A C 1.130 178.620 177.584 -0.157 0.000 1.055 753 A CA 0.464 52.461 52.037 -0.066 0.000 0.756 753 A CB 0.027 19.000 19.000 -0.045 0.000 0.986 753 A HN 0.747 nan 8.150 nan 0.000 0.505 754 T N -0.604 113.799 114.554 -0.250 0.000 3.163 754 T HA 0.330 4.639 4.350 -0.070 0.000 0.252 754 T C 0.546 175.154 174.700 -0.152 0.000 1.056 754 T CA 0.315 62.229 62.100 -0.310 0.000 0.947 754 T CB -0.792 67.838 68.868 -0.397 0.000 1.016 754 T HN 0.999 nan 8.240 nan 0.000 0.554 755 S N 0.344 115.982 115.700 -0.104 0.000 2.704 755 S HA 0.915 5.343 4.470 -0.070 0.000 0.305 755 S C -0.442 174.129 174.600 -0.049 0.000 1.107 755 S CA -0.807 57.352 58.200 -0.068 0.000 0.993 755 S CB 1.842 65.009 63.200 -0.056 0.000 1.110 755 S HN 0.695 nan 8.310 nan 0.000 0.534 756 A N 0.498 123.297 122.820 -0.035 0.000 2.515 756 A HA 0.808 5.087 4.320 -0.070 0.000 0.296 756 A C -0.676 176.896 177.584 -0.019 0.000 1.094 756 A CA -1.038 50.985 52.037 -0.023 0.000 0.718 756 A CB 0.823 19.812 19.000 -0.018 0.000 1.307 756 A HN 0.820 nan 8.150 nan 0.000 0.408 757 L N 0.405 121.620 121.223 -0.013 0.000 2.751 757 L HA 0.380 4.678 4.340 -0.070 0.000 0.241 757 L C 0.534 177.398 176.870 -0.010 0.000 1.146 757 L CA -1.086 53.747 54.840 -0.011 0.000 0.879 757 L CB 0.289 42.344 42.059 -0.007 0.000 1.687 757 L HN 0.898 nan 8.230 nan 0.000 0.527 758 D N -1.146 119.249 120.400 -0.008 0.000 2.361 758 D HA -0.039 4.559 4.640 -0.070 0.000 0.239 758 D C 0.625 176.922 176.300 -0.005 0.000 1.200 758 D CA -0.155 53.841 54.000 -0.007 0.000 0.915 758 D CB 0.913 41.709 40.800 -0.006 0.000 1.170 758 D HN 0.481 nan 8.370 nan 0.000 0.444 759 T N 0.825 115.376 114.554 -0.005 0.000 2.635 759 T HA -0.239 4.069 4.350 -0.070 0.000 0.267 759 T C 1.983 176.682 174.700 -0.001 0.000 1.040 759 T CA 2.869 64.967 62.100 -0.004 0.000 1.156 759 T CB -0.550 68.315 68.868 -0.004 0.000 0.863 759 T HN 0.690 nan 8.240 nan 0.000 0.430 760 S N 1.851 117.550 115.700 -0.001 0.000 2.383 760 S HA -0.109 4.319 4.470 -0.070 0.000 0.227 760 S C 1.995 176.597 174.600 0.002 0.000 1.026 760 S CA 1.038 59.239 58.200 0.001 0.000 0.981 760 S CB -0.593 62.608 63.200 0.001 0.000 0.818 760 S HN 0.434 nan 8.310 nan 0.000 0.472 761 N N 1.208 119.909 118.700 0.001 0.000 2.142 761 N HA -0.113 4.585 4.740 -0.070 0.000 0.186 761 N C 1.845 177.357 175.510 0.003 0.000 1.023 761 N CA 1.495 54.546 53.050 0.003 0.000 0.852 761 N CB -0.272 38.216 38.487 0.001 0.000 0.998 761 N HN 0.493 nan 8.380 nan 0.000 0.424 762 E N 1.524 121.725 120.200 0.002 0.000 2.077 762 E HA -0.080 4.229 4.350 -0.070 0.000 0.193 762 E C 1.924 178.527 176.600 0.006 0.000 0.989 762 E CA 1.189 57.590 56.400 0.003 0.000 0.800 762 E CB 0.014 29.714 29.700 0.000 0.000 0.746 762 E HN 0.216 nan 8.360 nan 0.000 0.452 763 R N -0.445 120.058 120.500 0.006 0.000 2.075 763 R HA -0.013 4.285 4.340 -0.070 0.000 0.232 763 R C 2.303 178.609 176.300 0.009 0.000 1.126 763 R CA 1.051 57.155 56.100 0.007 0.000 0.963 763 R CB -0.359 29.945 30.300 0.006 0.000 0.858 763 R HN 0.217 nan 8.270 nan 0.000 0.435 764 A N 1.582 124.407 122.820 0.008 0.000 1.858 764 A HA -0.143 4.135 4.320 -0.070 0.000 0.216 764 A C 2.105 179.695 177.584 0.011 0.000 1.190 764 A CA 1.139 53.182 52.037 0.009 0.000 0.617 764 A CB -0.418 18.587 19.000 0.008 0.000 0.827 764 A HN 0.098 nan 8.150 nan 0.000 0.443 765 I N -0.028 120.549 120.570 0.011 0.000 2.208 765 I HA -0.235 3.894 4.170 -0.070 0.000 0.245 765 I C 2.571 178.697 176.117 0.015 0.000 1.097 765 I CA 1.333 62.641 61.300 0.013 0.000 1.363 765 I CB -1.297 36.710 38.000 0.011 0.000 1.051 765 I HN 0.424 nan 8.210 nan 0.000 0.413 766 Q N 0.528 120.336 119.800 0.014 0.000 2.124 766 Q HA -0.110 4.188 4.340 -0.070 0.000 0.202 766 Q C 2.416 178.426 176.000 0.016 0.000 0.977 766 Q CA 1.709 57.522 55.803 0.016 0.000 0.850 766 Q CB -0.362 28.385 28.738 0.016 0.000 0.901 766 Q HN 0.547 nan 8.270 nan 0.000 0.429 767 A N 0.670 123.499 122.820 0.014 0.000 1.873 767 A HA -0.137 4.141 4.320 -0.070 0.000 0.215 767 A C 2.468 180.062 177.584 0.016 0.000 1.186 767 A CA 1.717 53.763 52.037 0.014 0.000 0.616 767 A CB -0.519 18.488 19.000 0.012 0.000 0.823 767 A HN 0.320 nan 8.150 nan 0.000 0.442 768 S N -0.057 115.654 115.700 0.017 0.000 2.383 768 S HA -0.127 4.301 4.470 -0.070 0.000 0.229 768 S C 1.819 176.433 174.600 0.022 0.000 1.030 768 S CA 1.502 59.714 58.200 0.020 0.000 1.002 768 S CB -0.456 62.758 63.200 0.022 0.000 0.829 768 S HN 0.495 nan 8.310 nan 0.000 0.467 769 L N 0.955 122.191 121.223 0.021 0.000 2.027 769 L HA -0.099 4.199 4.340 -0.070 0.000 0.206 769 L C 2.771 179.654 176.870 0.022 0.000 1.074 769 L CA 1.185 56.039 54.840 0.023 0.000 0.745 769 L CB -0.639 41.434 42.059 0.022 0.000 0.898 769 L HN 0.333 nan 8.230 nan 0.000 0.433 770 A N -0.055 122.777 122.820 0.019 0.000 2.019 770 A HA -0.251 4.027 4.320 -0.070 0.000 0.219 770 A C 2.348 179.944 177.584 0.019 0.000 1.164 770 A CA 1.900 53.948 52.037 0.018 0.000 0.644 770 A CB -0.428 18.581 19.000 0.015 0.000 0.805 770 A HN 0.388 nan 8.150 nan 0.000 0.449 771 K N -0.329 120.083 120.400 0.020 0.000 1.985 771 K HA -0.106 4.172 4.320 -0.070 0.000 0.210 771 K C 1.821 178.436 176.600 0.025 0.000 1.047 771 K CA 1.695 57.994 56.287 0.021 0.000 0.932 771 K CB -0.561 31.951 32.500 0.020 0.000 0.716 771 K HN 0.139 nan 8.250 nan 0.000 0.439 772 V N 1.009 120.939 119.914 0.027 0.000 2.453 772 V HA -0.273 3.806 4.120 -0.070 0.000 0.252 772 V C 1.880 177.995 176.094 0.034 0.000 1.068 772 V CA 2.048 64.366 62.300 0.031 0.000 1.070 772 V CB -0.330 31.512 31.823 0.032 0.000 0.664 772 V HN 0.630 nan 8.190 nan 0.000 0.461 773 C N -0.359 118.960 119.300 0.032 0.000 2.673 773 C HA 0.352 4.770 4.460 -0.070 0.000 0.264 773 C C 2.828 177.839 174.990 0.035 0.000 1.304 773 C CA 0.087 59.126 59.018 0.035 0.000 1.727 773 C CB -1.105 26.653 27.740 0.029 0.000 1.932 773 C HN 0.694 nan 8.230 nan 0.000 0.563 774 A N 1.417 124.255 122.820 0.030 0.000 1.933 774 A HA -0.142 4.136 4.320 -0.070 0.000 0.218 774 A C 1.538 179.140 177.584 0.030 0.000 1.175 774 A CA 1.632 53.684 52.037 0.026 0.000 0.628 774 A CB -0.293 18.720 19.000 0.022 0.000 0.814 774 A HN 0.684 nan 8.150 nan 0.000 0.444 775 N N -0.449 118.274 118.700 0.038 0.000 2.351 775 N HA 0.172 4.870 4.740 -0.070 0.000 0.254 775 N C -0.715 174.833 175.510 0.063 0.000 1.241 775 N CA 0.001 53.077 53.050 0.044 0.000 0.883 775 N CB 0.755 39.266 38.487 0.040 0.000 1.202 775 N HN 0.431 nan 8.380 nan 0.000 0.512 776 R N 0.121 120.662 120.500 0.068 0.000 2.670 776 R HA 0.388 4.686 4.340 -0.070 0.000 0.289 776 R C -0.316 176.039 176.300 0.091 0.000 0.965 776 R CA -0.539 55.618 56.100 0.095 0.000 0.899 776 R CB 1.445 31.799 30.300 0.091 0.000 1.173 776 R HN -0.115 nan 8.270 nan 0.000 0.456 777 T N 2.028 116.654 114.554 0.119 0.000 2.867 777 T HA 0.107 4.415 4.350 -0.070 0.000 0.297 777 T C -0.028 174.735 174.700 0.104 0.000 0.989 777 T CA 0.438 62.603 62.100 0.108 0.000 1.159 777 T CB 0.506 69.454 68.868 0.133 0.000 0.928 777 T HN 0.417 nan 8.240 nan 0.000 0.538 778 T N 3.957 118.555 114.554 0.074 0.000 2.881 778 T HA 0.550 4.858 4.350 -0.070 0.000 0.290 778 T C -0.263 174.456 174.700 0.033 0.000 1.000 778 T CA -0.575 61.560 62.100 0.058 0.000 0.978 778 T CB 0.871 69.763 68.868 0.040 0.000 0.997 778 T HN 0.431 nan 8.240 nan 0.000 0.443 779 I N 2.777 123.367 120.570 0.033 0.000 2.406 779 I HA 0.636 4.765 4.170 -0.070 0.000 0.290 779 I C -0.489 175.618 176.117 -0.017 0.000 0.999 779 I CA -1.192 60.098 61.300 -0.017 0.000 1.124 779 I CB 1.860 39.853 38.000 -0.011 0.000 1.289 779 I HN 0.267 nan 8.210 nan 0.000 0.441 780 V N 7.614 127.501 119.914 -0.045 0.000 2.540 780 V HA 0.438 4.516 4.120 -0.070 0.000 0.302 780 V C -0.426 175.633 176.094 -0.058 0.000 1.035 780 V CA -0.494 61.788 62.300 -0.031 0.000 0.873 780 V CB 2.175 33.988 31.823 -0.016 0.000 0.992 780 V HN 0.433 nan 8.190 nan 0.000 0.428 781 V N 7.491 127.379 119.914 -0.044 0.000 2.387 781 V HA 0.536 4.614 4.120 -0.070 0.000 0.260 781 V C 0.855 176.877 176.094 -0.119 0.000 1.054 781 V CA 0.397 62.648 62.300 -0.082 0.000 0.967 781 V CB 0.736 32.538 31.823 -0.034 0.000 1.036 781 V HN 1.083 nan 8.190 nan 0.000 0.481 782 A N 4.488 127.203 122.820 -0.175 0.000 2.274 782 A HA 0.546 4.824 4.320 -0.070 0.000 0.309 782 A C 0.628 178.047 177.584 -0.276 0.000 1.226 782 A CA -0.400 51.560 52.037 -0.129 0.000 0.853 782 A CB 0.210 19.181 19.000 -0.048 0.000 1.146 782 A HN 0.916 nan 8.150 nan 0.000 0.518 783 H N 1.833 120.914 119.070 0.017 0.000 2.681 783 H HA 0.127 4.641 4.556 -0.069 0.000 0.268 783 H C 0.123 175.462 175.328 0.017 0.000 0.967 783 H CA 0.216 56.273 56.048 0.015 0.000 1.233 783 H CB 0.436 30.200 29.762 0.003 0.000 1.445 783 H HN 0.515 nan 8.280 nan 0.000 0.494 784 R N 1.793 122.363 120.500 0.117 0.000 2.340 784 R HA 0.122 4.421 4.340 -0.070 0.000 0.300 784 R C 1.393 177.738 176.300 0.075 0.000 1.069 784 R CA -0.187 55.959 56.100 0.077 0.000 0.984 784 R CB 1.130 31.465 30.300 0.059 0.000 1.003 784 R HN 0.217 nan 8.270 nan 0.000 0.459 785 L N 1.370 122.637 121.223 0.074 0.000 2.079 785 L HA -0.273 4.025 4.340 -0.070 0.000 0.210 785 L C 2.241 179.186 176.870 0.125 0.000 1.081 785 L CA 1.967 56.888 54.840 0.135 0.000 0.752 785 L CB -0.523 41.590 42.059 0.091 0.000 0.896 785 L HN 0.666 nan 8.230 nan 0.000 0.433 786 S N -1.625 114.118 115.700 0.072 0.000 2.400 786 S HA -0.185 4.243 4.470 -0.070 0.000 0.232 786 S C 1.886 176.500 174.600 0.022 0.000 1.025 786 S CA 1.676 59.901 58.200 0.042 0.000 0.993 786 S CB -0.816 62.402 63.200 0.030 0.000 0.808 786 S HN 0.380 nan 8.310 nan 0.000 0.478 787 T N 1.701 116.275 114.554 0.033 0.000 2.777 787 T HA 0.009 4.317 4.350 -0.070 0.000 0.266 787 T C 1.848 176.556 174.700 0.012 0.000 1.040 787 T CA 1.227 63.339 62.100 0.020 0.000 1.141 787 T CB -0.560 68.323 68.868 0.025 0.000 0.868 787 T HN 0.269 nan 8.240 nan 0.000 0.444 788 V N 1.002 120.940 119.914 0.041 0.000 2.379 788 V HA -0.094 3.984 4.120 -0.070 0.000 0.245 788 V C 2.551 178.635 176.094 -0.017 0.000 1.044 788 V CA 1.132 63.469 62.300 0.061 0.000 1.036 788 V CB -0.340 31.599 31.823 0.193 0.000 0.664 788 V HN 0.294 nan 8.190 nan 0.000 0.453 789 V N 1.069 120.900 119.914 -0.137 0.000 2.380 789 V HA -0.253 3.825 4.120 -0.070 0.000 0.251 789 V C 1.860 177.858 176.094 -0.161 0.000 1.063 789 V CA 2.384 64.454 62.300 -0.383 0.000 1.055 789 V CB -0.678 30.940 31.823 -0.341 0.000 0.657 789 V HN 0.651 nan 8.190 nan 0.000 0.455 790 N N -0.463 118.191 118.700 -0.077 0.000 2.236 790 N HA 0.237 4.935 4.740 -0.070 0.000 0.196 790 N C 0.487 175.979 175.510 -0.029 0.000 1.114 790 N CA 0.482 53.507 53.050 -0.042 0.000 0.859 790 N CB 0.539 39.011 38.487 -0.025 0.000 0.982 790 N HN 0.451 nan 8.380 nan 0.000 0.493 791 A N 0.755 123.555 122.820 -0.033 0.000 2.407 791 A HA 0.124 4.402 4.320 -0.070 0.000 0.248 791 A C 0.896 178.456 177.584 -0.040 0.000 1.082 791 A CA -0.155 51.861 52.037 -0.035 0.000 0.785 791 A CB 0.602 19.576 19.000 -0.043 0.000 1.020 791 A HN 0.055 nan 8.150 nan 0.000 0.489 792 D N -0.289 120.089 120.400 -0.037 0.000 2.224 792 D HA -0.033 4.565 4.640 -0.070 0.000 0.205 792 D C 0.626 176.893 176.300 -0.056 0.000 0.965 792 D CA 1.388 55.366 54.000 -0.037 0.000 0.852 792 D CB 0.354 41.139 40.800 -0.024 0.000 0.947 792 D HN 0.655 nan 8.370 nan 0.000 0.494 793 Q N -0.277 119.479 119.800 -0.074 0.000 2.435 793 Q HA 0.489 4.787 4.340 -0.070 0.000 0.282 793 Q C -1.835 174.085 176.000 -0.133 0.000 1.020 793 Q CA -0.545 55.196 55.803 -0.103 0.000 0.820 793 Q CB 2.157 30.837 28.738 -0.097 0.000 1.436 793 Q HN -0.082 nan 8.270 nan 0.000 0.395 794 I N 3.351 123.822 120.570 -0.165 0.000 2.498 794 I HA 0.395 4.523 4.170 -0.070 0.000 0.290 794 I C -0.929 175.076 176.117 -0.186 0.000 1.032 794 I CA -0.753 60.440 61.300 -0.177 0.000 1.073 794 I CB 1.752 39.611 38.000 -0.234 0.000 1.251 794 I HN 0.426 nan 8.210 nan 0.000 0.426 795 L N 6.423 127.533 121.223 -0.189 0.000 2.296 795 L HA 0.519 4.817 4.340 -0.070 0.000 0.286 795 L C -0.490 176.321 176.870 -0.097 0.000 1.023 795 L CA -1.008 53.732 54.840 -0.166 0.000 0.812 795 L CB 1.737 43.645 42.059 -0.252 0.000 1.223 795 L HN 0.263 nan 8.230 nan 0.000 0.421 796 V N 4.903 124.789 119.914 -0.046 0.000 2.385 796 V HA 0.320 4.398 4.120 -0.070 0.000 0.269 796 V C 0.321 176.417 176.094 0.004 0.000 1.043 796 V CA -0.251 62.058 62.300 0.015 0.000 0.906 796 V CB 1.058 32.919 31.823 0.063 0.000 0.995 796 V HN 0.417 nan 8.190 nan 0.000 0.467 797 I N 4.885 125.458 120.570 0.004 0.000 2.441 797 I HA 0.590 4.718 4.170 -0.070 0.000 0.295 797 I C -0.149 175.984 176.117 0.026 0.000 0.994 797 I CA -0.650 60.657 61.300 0.011 0.000 1.144 797 I CB 1.601 39.604 38.000 0.005 0.000 1.314 797 I HN 0.578 nan 8.210 nan 0.000 0.445 798 K N 5.017 125.436 120.400 0.032 0.000 2.565 798 K HA 0.232 4.510 4.320 -0.070 0.000 0.249 798 K C -0.962 175.662 176.600 0.040 0.000 0.958 798 K CA -0.396 55.912 56.287 0.036 0.000 0.806 798 K CB 1.190 33.711 32.500 0.034 0.000 1.194 798 K HN 0.576 nan 8.250 nan 0.000 0.434 799 D N 3.108 123.536 120.400 0.046 0.000 2.701 799 D HA -0.207 4.391 4.640 -0.070 0.000 0.235 799 D C 0.658 176.992 176.300 0.056 0.000 1.155 799 D CA 1.900 55.930 54.000 0.051 0.000 0.649 799 D CB -1.050 39.775 40.800 0.042 0.000 1.050 799 D HN 1.106 nan 8.370 nan 0.000 0.425 800 G N -1.183 107.656 108.800 0.066 0.000 2.179 800 G HA2 -0.347 3.571 3.960 -0.070 0.000 0.260 800 G HA3 -0.347 3.571 3.960 -0.070 0.000 0.260 800 G C 0.488 175.418 174.900 0.051 0.000 0.977 800 G CA 0.489 45.632 45.100 0.073 0.000 0.641 800 G HN 0.920 nan 8.290 nan 0.000 0.533 801 C N 0.809 120.133 119.300 0.040 0.000 2.417 801 C HA 0.770 5.188 4.460 -0.070 0.000 0.324 801 C C 0.753 175.762 174.990 0.031 0.000 1.240 801 C CA -1.377 57.659 59.018 0.030 0.000 1.632 801 C CB 0.284 28.040 27.740 0.027 0.000 2.241 801 C HN 0.391 nan 8.230 nan 0.000 0.499 802 I N 6.812 127.402 120.570 0.033 0.000 2.347 802 I HA 0.104 4.232 4.170 -0.070 0.000 0.294 802 I C 1.308 177.436 176.117 0.019 0.000 1.090 802 I CA 0.005 61.319 61.300 0.023 0.000 1.314 802 I CB 1.056 39.074 38.000 0.031 0.000 1.423 802 I HN 0.754 nan 8.210 nan 0.000 0.503 803 V N 2.688 122.612 119.914 0.017 0.000 3.052 803 V HA 0.141 4.220 4.120 -0.070 0.000 0.254 803 V C 0.548 176.650 176.094 0.013 0.000 1.100 803 V CA 0.794 63.106 62.300 0.020 0.000 1.112 803 V CB -0.902 30.937 31.823 0.027 0.000 0.738 803 V HN 0.869 nan 8.190 nan 0.000 0.469 804 E N 0.912 121.113 120.200 0.002 0.000 2.401 804 E HA 0.677 4.985 4.350 -0.070 0.000 0.280 804 E C -1.011 175.560 176.600 -0.048 0.000 1.039 804 E CA -1.226 55.164 56.400 -0.016 0.000 0.814 804 E CB 1.652 31.350 29.700 -0.004 0.000 1.275 804 E HN 0.547 nan 8.360 nan 0.000 0.448 805 R N 0.388 120.844 120.500 -0.073 0.000 2.692 805 R HA 0.863 5.161 4.340 -0.070 0.000 0.269 805 R C -0.635 175.588 176.300 -0.128 0.000 1.030 805 R CA -0.470 55.565 56.100 -0.109 0.000 0.882 805 R CB 1.837 32.090 30.300 -0.080 0.000 1.250 805 R HN 1.053 nan 8.270 nan 0.000 0.465 806 G N 1.060 109.763 108.800 -0.163 0.000 2.359 806 G HA2 0.136 4.054 3.960 -0.070 0.000 0.293 806 G HA3 0.136 4.054 3.960 -0.070 0.000 0.293 806 G C -1.466 173.318 174.900 -0.192 0.000 1.300 806 G CA -1.208 43.801 45.100 -0.152 0.000 0.888 806 G HN 0.569 nan 8.290 nan 0.000 0.541 807 R N -0.878 119.528 120.500 -0.157 0.000 2.784 807 R HA 0.261 4.560 4.340 -0.070 0.000 0.266 807 R C 1.640 177.805 176.300 -0.225 0.000 1.044 807 R CA 0.367 56.376 56.100 -0.152 0.000 1.151 807 R CB 0.275 30.517 30.300 -0.098 0.000 1.037 807 R HN 0.825 nan 8.270 nan 0.000 0.478 808 H N 1.532 120.431 119.070 -0.285 0.000 2.292 808 H HA -0.221 4.293 4.556 -0.071 0.000 0.292 808 H C 1.115 176.278 175.328 -0.276 0.000 1.100 808 H CA 2.601 58.453 56.048 -0.327 0.000 1.238 808 H CB 0.256 29.881 29.762 -0.228 0.000 1.355 808 H HN 0.634 nan 8.280 nan 0.000 0.484 809 E N -0.188 119.816 120.200 -0.326 0.000 2.150 809 E HA -0.023 4.285 4.350 -0.070 0.000 0.193 809 E C 2.299 178.736 176.600 -0.270 0.000 0.985 809 E CA 1.084 57.279 56.400 -0.342 0.000 0.814 809 E CB -0.270 29.340 29.700 -0.151 0.000 0.752 809 E HN 0.631 nan 8.360 nan 0.000 0.466 810 A N 0.322 123.010 122.820 -0.219 0.000 1.930 810 A HA -0.026 4.253 4.320 -0.070 0.000 0.215 810 A C 2.092 179.564 177.584 -0.187 0.000 1.176 810 A CA 0.609 52.546 52.037 -0.168 0.000 0.632 810 A CB -0.420 18.501 19.000 -0.132 0.000 0.819 810 A HN 0.163 nan 8.150 nan 0.000 0.445 811 L N -0.343 120.712 121.223 -0.279 0.000 2.046 811 L HA -0.183 4.115 4.340 -0.070 0.000 0.208 811 L C 2.556 179.363 176.870 -0.105 0.000 1.077 811 L CA 1.027 55.705 54.840 -0.270 0.000 0.747 811 L CB -0.589 41.069 42.059 -0.668 0.000 0.896 811 L HN 0.380 nan 8.230 nan 0.000 0.432 812 L N -0.228 120.880 121.223 -0.192 0.000 2.012 812 L HA -0.218 4.080 4.340 -0.070 0.000 0.210 812 L C 2.844 179.659 176.870 -0.092 0.000 1.073 812 L CA 2.015 56.765 54.840 -0.150 0.000 0.748 812 L CB -0.710 41.127 42.059 -0.369 0.000 0.891 812 L HN 0.446 nan 8.230 nan 0.000 0.431 813 S N -0.486 115.143 115.700 -0.118 0.000 2.461 813 S HA -0.175 4.253 4.470 -0.070 0.000 0.228 813 S C 1.944 176.518 174.600 -0.044 0.000 1.005 813 S CA 0.581 58.739 58.200 -0.071 0.000 0.942 813 S CB -0.260 62.895 63.200 -0.075 0.000 0.776 813 S HN 0.273 nan 8.310 nan 0.000 0.514 814 R N 2.313 122.785 120.500 -0.047 0.000 2.159 814 R HA 0.068 4.366 4.340 -0.070 0.000 0.237 814 R C 1.608 177.907 176.300 -0.001 0.000 1.131 814 R CA 1.285 57.370 56.100 -0.025 0.000 0.982 814 R CB -1.410 28.870 30.300 -0.033 0.000 0.868 814 R HN 0.673 nan 8.270 nan 0.000 0.453 815 G N -1.480 107.327 108.800 0.012 0.000 2.249 815 G HA2 -0.246 3.672 3.960 -0.070 0.000 0.273 815 G HA3 -0.246 3.672 3.960 -0.070 0.000 0.273 815 G C 0.360 175.282 174.900 0.037 0.000 1.036 815 G CA 0.537 45.654 45.100 0.028 0.000 0.824 815 G HN 0.760 nan 8.290 nan 0.000 0.504 816 G N -1.407 107.423 108.800 0.050 0.000 3.227 816 G HA2 0.506 4.425 3.960 -0.070 0.000 0.171 816 G HA3 0.506 4.425 3.960 -0.070 0.000 0.171 816 G C 1.275 176.219 174.900 0.074 0.000 1.463 816 G CA 0.608 45.739 45.100 0.052 0.000 1.016 816 G HN 0.621 nan 8.290 nan 0.000 0.594 817 V N -0.338 119.626 119.914 0.084 0.000 2.323 817 V HA -0.081 3.997 4.120 -0.070 0.000 0.244 817 V C 2.234 178.401 176.094 0.122 0.000 1.041 817 V CA 1.738 64.090 62.300 0.086 0.000 1.025 817 V CB -0.852 31.014 31.823 0.072 0.000 0.656 817 V HN 0.509 nan 8.190 nan 0.000 0.451 818 Y N 1.597 121.916 120.300 0.032 0.000 2.081 818 Y HA -0.327 4.183 4.550 -0.068 0.000 0.280 818 Y C 2.455 178.413 175.900 0.096 0.000 1.163 818 Y CA 1.989 60.123 58.100 0.056 0.000 1.135 818 Y CB -0.589 37.881 38.460 0.016 0.000 0.970 818 Y HN 0.161 nan 8.280 nan 0.000 0.498 819 A N 0.088 123.042 122.820 0.222 0.000 1.917 819 A HA -0.253 4.025 4.320 -0.070 0.000 0.219 819 A C 1.969 179.614 177.584 0.102 0.000 1.182 819 A CA 2.160 54.286 52.037 0.148 0.000 0.633 819 A CB -0.946 18.119 19.000 0.109 0.000 0.819 819 A HN 0.580 nan 8.150 nan 0.000 0.448 820 D N -0.790 119.651 120.400 0.068 0.000 2.123 820 D HA -0.171 4.427 4.640 -0.070 0.000 0.196 820 D C 1.896 178.204 176.300 0.013 0.000 0.992 820 D CA 1.443 55.467 54.000 0.039 0.000 0.833 820 D CB -0.392 40.427 40.800 0.031 0.000 0.954 820 D HN 0.384 nan 8.370 nan 0.000 0.455 821 M N -0.400 119.190 119.600 -0.017 0.000 2.108 821 M HA -0.169 4.269 4.480 -0.070 0.000 0.261 821 M C 2.084 178.345 176.300 -0.066 0.000 1.066 821 M CA 1.408 56.670 55.300 -0.065 0.000 1.107 821 M CB -0.730 31.795 32.600 -0.124 0.000 1.356 821 M HN 0.270 nan 8.290 nan 0.000 0.406 822 W N 1.380 122.531 121.300 -0.249 0.000 2.379 822 W HA -0.216 4.403 4.660 -0.068 0.000 0.307 822 W C 1.989 178.459 176.519 -0.081 0.000 1.200 822 W CA 1.416 58.654 57.345 -0.178 0.000 1.297 822 W CB -0.436 28.925 29.460 -0.164 0.000 1.140 822 W HN 0.434 nan 8.180 nan 0.000 0.507 823 Q N 0.141 120.001 119.800 0.099 0.000 2.096 823 Q HA -0.265 4.033 4.340 -0.070 0.000 0.204 823 Q C 2.201 178.160 176.000 -0.068 0.000 0.982 823 Q CA 1.913 57.730 55.803 0.023 0.000 0.850 823 Q CB -0.676 28.093 28.738 0.053 0.000 0.901 823 Q HN 0.215 nan 8.270 nan 0.000 0.422 824 L N 1.241 122.422 121.223 -0.071 0.000 2.017 824 L HA -0.238 4.060 4.340 -0.070 0.000 0.208 824 L C 2.361 179.147 176.870 -0.141 0.000 1.073 824 L CA 2.227 57.016 54.840 -0.086 0.000 0.745 824 L CB -0.590 41.432 42.059 -0.063 0.000 0.894 824 L HN 0.231 nan 8.230 nan 0.000 0.432 825 Q N -0.778 118.891 119.800 -0.218 0.000 2.119 825 Q HA -0.257 4.041 4.340 -0.070 0.000 0.201 825 Q C 2.143 177.945 176.000 -0.329 0.000 0.972 825 Q CA 2.098 57.731 55.803 -0.284 0.000 0.847 825 Q CB -0.873 27.644 28.738 -0.368 0.000 0.903 825 Q HN 0.689 nan 8.270 nan 0.000 0.433 826 Q N 0.537 120.098 119.800 -0.398 0.000 2.084 826 Q HA -0.024 4.274 4.340 -0.070 0.000 0.202 826 Q C 0.799 176.700 176.000 -0.165 0.000 0.978 826 Q CA 1.446 57.060 55.803 -0.315 0.000 0.844 826 Q CB -0.496 28.072 28.738 -0.284 0.000 0.898 826 Q HN 0.696 nan 8.270 nan 0.000 0.426 827 G N -0.759 107.967 108.800 -0.124 0.000 2.283 827 G HA2 -0.367 3.551 3.960 -0.070 0.000 0.280 827 G HA3 -0.367 3.551 3.960 -0.070 0.000 0.280 827 G C 0.054 174.924 174.900 -0.051 0.000 1.029 827 G CA 0.579 45.633 45.100 -0.077 0.000 0.840 827 G HN 0.741 nan 8.290 nan 0.000 0.505 828 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 828 Q HA 0.000 4.298 4.340 -0.070 0.000 0.214 828 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 828 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 828 Q HN 0.000 nan 8.270 nan 0.000 0.481