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 3pdy_1_A DATA FIRST_RESID 545 DATA SEQUENCE EDSTLRYLQD LLAWVEENQH RVDGAEWGVD LPSVEAQLGS HRGLHQSIEE DATA SEQUENCE FRAKIERARS DEGQLSPATR GAYRDCLGRL DLQYAKLLNS SKARLRSLES DATA SEQUENCE LHSFVAAATK ELMWLNEKEE EEVGFDWSDR NTNMTAKKES YSALMRELEL DATA SEQUENCE KEKKIKELQN AGDRLLREDH PARPTVESFQ AALQTQWSWM LQLCCCIEAH DATA SEQUENCE LK 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 545 E HA 0.000 nan 4.350 nan 0.000 0.291 545 E C 0.000 176.626 176.600 0.044 0.000 1.382 545 E CA 0.000 56.415 56.400 0.025 0.000 0.976 545 E CB 0.000 29.710 29.700 0.017 0.000 0.812 546 D N 0.751 121.175 120.400 0.040 0.000 2.317 546 D HA -0.077 4.564 4.640 0.003 0.000 0.211 546 D C 1.948 178.284 176.300 0.061 0.000 0.966 546 D CA 1.886 55.915 54.000 0.048 0.000 0.876 546 D CB 0.112 40.935 40.800 0.037 0.000 0.927 546 D HN 0.436 nan 8.370 nan 0.000 0.519 547 S N -0.968 114.764 115.700 0.054 0.000 2.447 547 S HA -0.088 4.384 4.470 0.003 0.000 0.233 547 S C 1.903 176.563 174.600 0.101 0.000 1.006 547 S CA 0.924 59.162 58.200 0.063 0.000 0.957 547 S CB -0.139 63.081 63.200 0.033 0.000 0.773 547 S HN 0.068 nan 8.310 nan 0.000 0.507 548 T N 2.901 117.518 114.554 0.104 0.000 2.770 548 T HA 0.103 4.455 4.350 0.003 0.000 0.258 548 T C 1.671 176.491 174.700 0.200 0.000 1.039 548 T CA 1.152 63.352 62.100 0.167 0.000 1.143 548 T CB -0.595 68.362 68.868 0.148 0.000 0.866 548 T HN 0.317 nan 8.240 nan 0.000 0.428 549 L N 1.739 123.047 121.223 0.142 0.000 2.042 549 L HA -0.034 4.308 4.340 0.003 0.000 0.210 549 L C 2.445 179.372 176.870 0.094 0.000 1.076 549 L CA 1.829 56.733 54.840 0.106 0.000 0.749 549 L CB -0.601 41.504 42.059 0.076 0.000 0.893 549 L HN 0.087 nan 8.230 nan 0.000 0.432 550 R N -2.053 118.510 120.500 0.106 0.000 2.096 550 R HA -0.251 4.090 4.340 0.003 0.000 0.235 550 R C 2.366 178.747 176.300 0.136 0.000 1.127 550 R CA 1.788 57.950 56.100 0.102 0.000 0.968 550 R CB -0.576 29.783 30.300 0.099 0.000 0.861 550 R HN 0.532 nan 8.270 nan 0.000 0.440 551 Y N 0.966 121.294 120.300 0.047 0.000 2.200 551 Y HA -0.108 4.444 4.550 0.003 0.000 0.290 551 Y C 1.800 177.723 175.900 0.039 0.000 1.137 551 Y CA 1.445 59.571 58.100 0.043 0.000 1.163 551 Y CB -0.186 38.299 38.460 0.042 0.000 0.988 551 Y HN 0.020 nan 8.280 nan 0.000 0.518 552 L N -0.300 120.903 121.223 -0.033 0.000 2.093 552 L HA -0.244 4.098 4.340 0.003 0.000 0.208 552 L C 2.421 179.229 176.870 -0.104 0.000 1.085 552 L CA 1.502 56.257 54.840 -0.141 0.000 0.755 552 L CB -0.569 41.429 42.059 -0.101 0.000 0.904 552 L HN 0.270 nan 8.230 nan 0.000 0.435 553 Q N -0.269 119.509 119.800 -0.036 0.000 2.167 553 Q HA -0.196 4.145 4.340 0.003 0.000 0.202 553 Q C 1.713 177.711 176.000 -0.003 0.000 0.970 553 Q CA 1.325 57.123 55.803 -0.009 0.000 0.855 553 Q CB -0.028 28.719 28.738 0.015 0.000 0.911 553 Q HN 0.458 nan 8.270 nan 0.000 0.438 554 D N 0.751 121.139 120.400 -0.021 0.000 2.097 554 D HA -0.140 4.502 4.640 0.003 0.000 0.195 554 D C 1.884 178.200 176.300 0.026 0.000 0.989 554 D CA 0.985 54.988 54.000 0.005 0.000 0.827 554 D CB -0.178 40.626 40.800 0.006 0.000 0.966 554 D HN 0.175 nan 8.370 nan 0.000 0.456 555 L N 0.052 121.218 121.223 -0.095 0.000 2.046 555 L HA -0.144 4.198 4.340 0.003 0.000 0.208 555 L C 2.548 179.539 176.870 0.203 0.000 1.077 555 L CA 0.639 55.531 54.840 0.087 0.000 0.747 555 L CB -0.381 41.611 42.059 -0.112 0.000 0.896 555 L HN 0.065 nan 8.230 nan 0.000 0.432 556 L N -0.356 120.917 121.223 0.084 0.000 2.046 556 L HA -0.224 4.118 4.340 0.003 0.000 0.208 556 L C 2.862 179.781 176.870 0.083 0.000 1.077 556 L CA 1.277 56.167 54.840 0.084 0.000 0.747 556 L CB -0.597 41.482 42.059 0.033 0.000 0.896 556 L HN 0.257 nan 8.230 nan 0.000 0.432 557 A N -1.030 121.835 122.820 0.075 0.000 1.933 557 A HA -0.283 4.038 4.320 0.003 0.000 0.218 557 A C 1.987 179.606 177.584 0.059 0.000 1.175 557 A CA 1.513 53.581 52.037 0.051 0.000 0.628 557 A CB -1.044 17.984 19.000 0.047 0.000 0.814 557 A HN 0.632 nan 8.150 nan 0.000 0.444 558 W N 0.478 121.733 121.300 -0.076 0.000 2.355 558 W HA -0.188 4.473 4.660 0.001 0.000 0.309 558 W C 2.032 178.405 176.519 -0.244 0.000 1.206 558 W CA 2.316 59.572 57.345 -0.149 0.000 1.284 558 W CB -0.235 29.130 29.460 -0.160 0.000 1.145 558 W HN 0.108 nan 8.180 nan 0.000 0.502 559 V N 0.510 120.501 119.914 0.130 0.000 2.343 559 V HA -0.331 3.790 4.120 0.003 0.000 0.247 559 V C 2.086 178.126 176.094 -0.089 0.000 1.051 559 V CA 2.436 64.751 62.300 0.025 0.000 1.036 559 V CB -0.971 30.940 31.823 0.147 0.000 0.654 559 V HN 0.275 nan 8.190 nan 0.000 0.451 560 E N -0.088 120.080 120.200 -0.053 0.000 2.072 560 E HA -0.243 4.109 4.350 0.003 0.000 0.191 560 E C 2.320 178.862 176.600 -0.096 0.000 0.985 560 E CA 1.299 57.666 56.400 -0.056 0.000 0.801 560 E CB -0.122 29.560 29.700 -0.030 0.000 0.750 560 E HN 0.673 nan 8.360 nan 0.000 0.452 561 E N 0.074 120.179 120.200 -0.159 0.000 2.110 561 E HA -0.205 4.146 4.350 0.003 0.000 0.193 561 E C 1.700 178.177 176.600 -0.205 0.000 0.988 561 E CA 0.997 57.293 56.400 -0.173 0.000 0.804 561 E CB 0.020 29.587 29.700 -0.222 0.000 0.745 561 E HN 0.270 nan 8.360 nan 0.000 0.458 562 N N 0.390 118.858 118.700 -0.386 0.000 2.270 562 N HA -0.154 4.587 4.740 0.003 0.000 0.181 562 N C 1.854 177.241 175.510 -0.205 0.000 1.016 562 N CA 0.769 53.580 53.050 -0.399 0.000 0.870 562 N CB -0.091 37.966 38.487 -0.716 0.000 0.979 562 N HN 0.186 nan 8.380 nan 0.000 0.431 563 Q N 0.812 120.527 119.800 -0.141 0.000 2.084 563 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 563 Q C 1.939 177.912 176.000 -0.046 0.000 0.978 563 Q CA 1.587 57.346 55.803 -0.073 0.000 0.844 563 Q CB -0.435 28.279 28.738 -0.040 0.000 0.898 563 Q HN 0.450 nan 8.270 nan 0.000 0.426 564 H N -0.172 118.827 119.070 -0.118 0.000 2.319 564 H HA -0.089 4.468 4.556 0.002 0.000 0.299 564 H C 2.066 177.326 175.328 -0.113 0.000 1.092 564 H CA 2.276 58.262 56.048 -0.102 0.000 1.302 564 H CB -0.035 29.667 29.762 -0.101 0.000 1.373 564 H HN 0.238 nan 8.280 nan 0.000 0.497 565 R N -0.221 120.198 120.500 -0.134 0.000 2.080 565 R HA -0.120 4.221 4.340 0.003 0.000 0.236 565 R C 2.237 178.415 176.300 -0.203 0.000 1.137 565 R CA 1.798 57.787 56.100 -0.186 0.000 0.943 565 R CB -0.423 29.790 30.300 -0.145 0.000 0.846 565 R HN 0.281 nan 8.270 nan 0.000 0.431 566 V N 1.631 121.452 119.914 -0.156 0.000 2.295 566 V HA -0.255 3.867 4.120 0.003 0.000 0.246 566 V C 1.774 177.747 176.094 -0.202 0.000 1.049 566 V CA 2.145 64.354 62.300 -0.152 0.000 1.024 566 V CB -0.517 31.262 31.823 -0.074 0.000 0.648 566 V HN 0.402 nan 8.190 nan 0.000 0.447 567 D N 0.518 120.815 120.400 -0.173 0.000 2.178 567 D HA -0.102 4.540 4.640 0.003 0.000 0.201 567 D C 2.031 178.219 176.300 -0.186 0.000 0.980 567 D CA 1.692 55.604 54.000 -0.146 0.000 0.842 567 D CB -0.265 40.470 40.800 -0.108 0.000 0.948 567 D HN 0.527 nan 8.370 nan 0.000 0.472 568 G N -0.302 108.332 108.800 -0.276 0.000 3.088 568 G HA2 0.328 4.289 3.960 0.003 0.000 0.217 568 G HA3 0.328 4.289 3.960 0.003 0.000 0.217 568 G C 0.588 175.330 174.900 -0.264 0.000 1.159 568 G CA 0.364 45.303 45.100 -0.268 0.000 0.760 568 G HN 0.354 nan 8.290 nan 0.000 0.550 569 A N 0.430 123.052 122.820 -0.330 0.000 2.425 569 A HA 0.507 4.828 4.320 0.003 0.000 0.242 569 A C 0.485 177.758 177.584 -0.518 0.000 1.077 569 A CA -0.179 51.631 52.037 -0.379 0.000 0.781 569 A CB 0.540 19.298 19.000 -0.403 0.000 1.020 569 A HN 0.226 nan 8.150 nan 0.000 0.494 570 E N -0.241 119.716 120.200 -0.404 0.000 2.351 570 E HA 0.146 4.497 4.350 0.003 0.000 0.255 570 E C -0.097 176.167 176.600 -0.561 0.000 1.188 570 E CA 0.103 56.290 56.400 -0.356 0.000 0.940 570 E CB 0.432 30.060 29.700 -0.120 0.000 1.094 570 E HN 0.836 nan 8.360 nan 0.000 0.474 571 W N -0.367 120.944 121.300 0.017 0.000 2.871 571 W HA 0.302 4.962 4.660 0.001 0.000 0.267 571 W C 0.628 177.183 176.519 0.060 0.000 1.180 571 W CA 0.574 57.943 57.345 0.040 0.000 1.463 571 W CB 0.762 30.261 29.460 0.065 0.000 0.966 571 W HN 0.775 nan 8.180 nan 0.000 0.605 572 G N 0.549 109.496 108.800 0.245 0.000 2.617 572 G HA2 0.003 3.965 3.960 0.003 0.000 0.686 572 G HA3 0.003 3.965 3.960 0.003 0.000 0.686 572 G C -0.220 174.807 174.900 0.213 0.000 1.214 572 G CA -0.451 44.762 45.100 0.190 0.000 0.796 572 G HN 0.571 nan 8.290 nan 0.000 0.654 573 V N -2.523 117.502 119.914 0.185 0.000 3.502 573 V HA 0.612 4.734 4.120 0.003 0.000 0.288 573 V C 0.330 176.594 176.094 0.284 0.000 1.461 573 V CA 1.623 64.044 62.300 0.202 0.000 1.029 573 V CB 0.193 32.090 31.823 0.123 0.000 0.843 573 V HN 1.520 nan 8.190 nan 0.000 0.438 574 D N -1.558 119.003 120.400 0.269 0.000 2.759 574 D HA 0.272 4.913 4.640 0.003 0.000 0.321 574 D C 0.530 176.938 176.300 0.180 0.000 1.267 574 D CA -0.303 53.899 54.000 0.338 0.000 0.933 574 D CB 1.262 42.207 40.800 0.242 0.000 1.431 574 D HN -0.090 nan 8.370 nan 0.000 0.504 575 L N 0.352 121.648 121.223 0.122 0.000 1.989 575 L HA 0.043 4.384 4.340 0.003 0.000 0.211 575 L C -0.981 175.936 176.870 0.078 0.000 1.071 575 L CA 2.247 57.100 54.840 0.022 0.000 0.749 575 L CB -1.677 40.370 42.059 -0.020 0.000 0.890 575 L HN 0.466 nan 8.230 nan 0.000 0.431 576 P HA -0.139 nan 4.420 nan 0.000 0.217 576 P C 1.764 179.118 177.300 0.090 0.000 1.150 576 P CA 2.037 65.188 63.100 0.084 0.000 0.832 576 P CB -0.265 31.477 31.700 0.070 0.000 0.787 577 S N -0.755 115.003 115.700 0.096 0.000 2.406 577 S HA -0.057 4.414 4.470 0.003 0.000 0.228 577 S C 2.082 176.748 174.600 0.109 0.000 1.020 577 S CA 0.973 59.229 58.200 0.093 0.000 0.965 577 S CB -1.642 61.615 63.200 0.095 0.000 0.798 577 S HN -0.037 nan 8.310 nan 0.000 0.488 578 V N 2.292 122.288 119.914 0.136 0.000 2.379 578 V HA -0.100 4.022 4.120 0.003 0.000 0.245 578 V C 2.740 178.941 176.094 0.179 0.000 1.044 578 V CA 1.900 64.301 62.300 0.168 0.000 1.036 578 V CB -0.803 31.122 31.823 0.171 0.000 0.664 578 V HN 0.524 nan 8.190 nan 0.000 0.453 579 E N 0.384 120.702 120.200 0.196 0.000 2.110 579 E HA -0.216 4.135 4.350 0.003 0.000 0.193 579 E C 2.329 178.972 176.600 0.072 0.000 0.988 579 E CA 1.346 57.836 56.400 0.150 0.000 0.804 579 E CB -0.290 29.505 29.700 0.158 0.000 0.745 579 E HN 0.605 nan 8.360 nan 0.000 0.458 580 A N 1.252 124.115 122.820 0.072 0.000 1.902 580 A HA -0.212 4.110 4.320 0.003 0.000 0.217 580 A C 2.126 179.734 177.584 0.040 0.000 1.181 580 A CA 1.126 53.192 52.037 0.047 0.000 0.623 580 A CB -0.285 18.741 19.000 0.043 0.000 0.818 580 A HN 0.107 nan 8.150 nan 0.000 0.443 581 Q N -0.870 118.958 119.800 0.047 0.000 2.084 581 Q HA -0.162 4.179 4.340 0.003 0.000 0.202 581 Q C 2.125 178.156 176.000 0.052 0.000 0.978 581 Q CA 1.466 57.285 55.803 0.026 0.000 0.844 581 Q CB -0.650 28.095 28.738 0.012 0.000 0.898 581 Q HN 0.594 nan 8.270 nan 0.000 0.426 582 L N 0.511 121.775 121.223 0.068 0.000 2.017 582 L HA -0.042 4.299 4.340 0.003 0.000 0.208 582 L C 2.135 179.032 176.870 0.046 0.000 1.073 582 L CA 2.411 57.290 54.840 0.065 0.000 0.745 582 L CB -1.178 40.888 42.059 0.012 0.000 0.894 582 L HN 0.195 nan 8.230 nan 0.000 0.432 583 G N -1.604 107.208 108.800 0.019 0.000 2.459 583 G HA2 -0.351 3.611 3.960 0.003 0.000 0.217 583 G HA3 -0.351 3.611 3.960 0.003 0.000 0.217 583 G C 1.717 176.631 174.900 0.023 0.000 1.183 583 G CA 1.066 46.173 45.100 0.011 0.000 0.776 583 G HN 0.498 nan 8.290 nan 0.000 0.552 584 S N -0.184 115.535 115.700 0.032 0.000 2.370 584 S HA -0.222 4.250 4.470 0.003 0.000 0.226 584 S C 2.205 176.832 174.600 0.046 0.000 1.033 584 S CA 1.904 60.123 58.200 0.030 0.000 1.011 584 S CB -0.450 62.763 63.200 0.022 0.000 0.852 584 S HN 0.633 nan 8.310 nan 0.000 0.457 585 H N 0.703 119.761 119.070 -0.019 0.000 2.428 585 H HA 0.212 4.769 4.556 0.002 0.000 0.296 585 H C 2.273 177.622 175.328 0.035 0.000 1.062 585 H CA 1.478 57.518 56.048 -0.013 0.000 1.350 585 H CB -0.101 29.636 29.762 -0.043 0.000 1.403 585 H HN 0.312 nan 8.280 nan 0.000 0.533 586 R N -0.696 119.779 120.500 -0.041 0.000 2.091 586 R HA -0.100 4.241 4.340 0.003 0.000 0.238 586 R C 2.531 178.805 176.300 -0.043 0.000 1.136 586 R CA 1.281 57.353 56.100 -0.046 0.000 0.959 586 R CB -0.509 29.791 30.300 -0.000 0.000 0.856 586 R HN 0.475 nan 8.270 nan 0.000 0.437 587 G N 0.819 109.599 108.800 -0.032 0.000 2.402 587 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 587 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 587 G C 1.295 176.180 174.900 -0.024 0.000 1.162 587 G CA 0.275 45.368 45.100 -0.011 0.000 0.777 587 G HN 0.195 nan 8.290 nan 0.000 0.539 588 L N 0.188 121.368 121.223 -0.072 0.000 2.083 588 L HA -0.014 4.328 4.340 0.003 0.000 0.209 588 L C 2.458 179.271 176.870 -0.095 0.000 1.083 588 L CA 2.438 57.234 54.840 -0.075 0.000 0.752 588 L CB -0.795 41.219 42.059 -0.075 0.000 0.899 588 L HN 0.415 nan 8.230 nan 0.000 0.433 589 H N -0.996 117.869 119.070 -0.342 0.000 2.395 589 H HA -0.149 4.408 4.556 0.002 0.000 0.299 589 H C 2.282 177.577 175.328 -0.055 0.000 1.070 589 H CA 1.978 57.877 56.048 -0.248 0.000 1.356 589 H CB 0.030 29.580 29.762 -0.353 0.000 1.401 589 H HN 0.570 nan 8.280 nan 0.000 0.524 590 Q N -0.269 119.505 119.800 -0.043 0.000 2.096 590 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 590 Q C 2.477 178.473 176.000 -0.006 0.000 0.982 590 Q CA 1.891 57.674 55.803 -0.033 0.000 0.850 590 Q CB -0.312 28.437 28.738 0.018 0.000 0.901 590 Q HN 0.456 nan 8.270 nan 0.000 0.422 591 S N -0.120 115.609 115.700 0.050 0.000 2.382 591 S HA -0.132 4.339 4.470 0.003 0.000 0.228 591 S C 1.904 176.653 174.600 0.248 0.000 1.027 591 S CA 1.186 59.479 58.200 0.154 0.000 0.991 591 S CB -0.316 63.013 63.200 0.215 0.000 0.823 591 S HN 0.488 nan 8.310 nan 0.000 0.469 592 I N 1.130 121.824 120.570 0.206 0.000 2.202 592 I HA -0.149 4.022 4.170 0.003 0.000 0.242 592 I C 2.638 178.905 176.117 0.249 0.000 1.091 592 I CA 1.503 62.979 61.300 0.293 0.000 1.368 592 I CB -0.447 37.615 38.000 0.104 0.000 1.058 592 I HN 0.402 nan 8.210 nan 0.000 0.410 593 E N 0.791 120.993 120.200 0.005 0.000 2.058 593 E HA -0.262 4.090 4.350 0.003 0.000 0.194 593 E C 2.020 178.679 176.600 0.098 0.000 0.997 593 E CA 1.364 57.787 56.400 0.038 0.000 0.801 593 E CB -0.120 29.525 29.700 -0.093 0.000 0.746 593 E HN 0.512 nan 8.360 nan 0.000 0.450 594 E N -0.040 120.200 120.200 0.066 0.000 2.265 594 E HA -0.169 4.183 4.350 0.003 0.000 0.196 594 E C 1.670 178.262 176.600 -0.012 0.000 0.996 594 E CA 0.385 56.800 56.400 0.024 0.000 0.832 594 E CB -0.126 29.586 29.700 0.021 0.000 0.756 594 E HN 0.208 nan 8.360 nan 0.000 0.491 595 F N 1.777 121.649 119.950 -0.129 0.000 2.365 595 F HA -0.118 4.410 4.527 0.002 0.000 0.300 595 F C 2.252 177.845 175.800 -0.345 0.000 1.090 595 F CA 1.068 58.877 58.000 -0.319 0.000 1.408 595 F CB 0.059 38.810 39.000 -0.415 0.000 1.060 595 F HN -0.185 nan 8.300 nan 0.000 0.534 596 R N 0.494 120.850 120.500 -0.241 0.000 2.103 596 R HA -0.233 4.109 4.340 0.003 0.000 0.242 596 R C 2.341 178.415 176.300 -0.378 0.000 1.142 596 R CA 1.406 57.264 56.100 -0.403 0.000 0.960 596 R CB -0.675 29.533 30.300 -0.152 0.000 0.858 596 R HN 0.365 nan 8.270 nan 0.000 0.439 597 A N 1.128 123.777 122.820 -0.284 0.000 1.986 597 A HA -0.201 4.121 4.320 0.003 0.000 0.220 597 A C 1.937 179.341 177.584 -0.300 0.000 1.171 597 A CA 1.700 53.597 52.037 -0.234 0.000 0.640 597 A CB -0.315 18.584 19.000 -0.168 0.000 0.811 597 A HN 0.373 nan 8.150 nan 0.000 0.451 598 K N -0.685 119.421 120.400 -0.491 0.000 2.155 598 K HA 0.063 4.384 4.320 0.003 0.000 0.203 598 K C 1.720 178.047 176.600 -0.456 0.000 1.052 598 K CA 1.191 57.172 56.287 -0.509 0.000 0.948 598 K CB -0.237 31.777 32.500 -0.809 0.000 0.728 598 K HN 0.565 nan 8.250 nan 0.000 0.448 599 I N 1.133 121.368 120.570 -0.558 0.000 2.286 599 I HA -0.209 3.963 4.170 0.003 0.000 0.245 599 I C 1.833 177.821 176.117 -0.215 0.000 1.104 599 I CA 1.281 62.354 61.300 -0.378 0.000 1.397 599 I CB -0.210 37.536 38.000 -0.423 0.000 1.072 599 I HN 0.146 nan 8.210 nan 0.000 0.417 600 E N 0.493 120.571 120.200 -0.204 0.000 2.265 600 E HA -0.223 4.128 4.350 0.003 0.000 0.196 600 E C 2.210 178.763 176.600 -0.078 0.000 0.996 600 E CA 0.649 56.979 56.400 -0.117 0.000 0.832 600 E CB -0.063 29.573 29.700 -0.107 0.000 0.756 600 E HN 0.347 nan 8.360 nan 0.000 0.491 601 R N 0.626 121.070 120.500 -0.092 0.000 2.075 601 R HA -0.022 4.320 4.340 0.003 0.000 0.226 601 R C 2.247 178.557 176.300 0.016 0.000 1.114 601 R CA 1.070 57.143 56.100 -0.045 0.000 0.972 601 R CB -0.123 30.142 30.300 -0.058 0.000 0.869 601 R HN 0.129 nan 8.270 nan 0.000 0.437 602 A N 1.167 124.010 122.820 0.038 0.000 1.940 602 A HA -0.212 4.110 4.320 0.003 0.000 0.219 602 A C 2.131 179.812 177.584 0.162 0.000 1.176 602 A CA 1.648 53.770 52.037 0.142 0.000 0.631 602 A CB -0.494 18.548 19.000 0.070 0.000 0.814 602 A HN 0.295 nan 8.150 nan 0.000 0.446 603 R N 0.107 120.641 120.500 0.057 0.000 2.092 603 R HA -0.064 4.278 4.340 0.003 0.000 0.231 603 R C 2.354 178.699 176.300 0.074 0.000 1.119 603 R CA 2.031 58.170 56.100 0.066 0.000 0.970 603 R CB -0.848 29.455 30.300 0.004 0.000 0.864 603 R HN 0.431 nan 8.270 nan 0.000 0.440 604 S N -0.001 115.721 115.700 0.038 0.000 2.371 604 S HA -0.076 4.396 4.470 0.003 0.000 0.224 604 S C 0.808 175.417 174.600 0.014 0.000 1.029 604 S CA 1.278 59.487 58.200 0.015 0.000 0.978 604 S CB -0.304 62.892 63.200 -0.008 0.000 0.833 604 S HN 0.397 nan 8.310 nan 0.000 0.466 605 D N 1.327 121.744 120.400 0.028 0.000 2.371 605 D HA 0.015 4.657 4.640 0.003 0.000 0.234 605 D C 1.513 177.763 176.300 -0.083 0.000 1.049 605 D CA 0.207 54.195 54.000 -0.021 0.000 0.907 605 D CB -0.283 40.512 40.800 -0.008 0.000 0.891 605 D HN 0.652 nan 8.370 nan 0.000 0.531 606 E N 0.480 120.679 120.200 -0.002 0.000 2.058 606 E HA -0.128 4.224 4.350 0.003 0.000 0.194 606 E C 2.000 178.541 176.600 -0.098 0.000 0.997 606 E CA 1.129 57.516 56.400 -0.022 0.000 0.801 606 E CB -0.131 29.629 29.700 0.100 0.000 0.746 606 E HN 0.270 nan 8.360 nan 0.000 0.450 607 G N -0.160 108.605 108.800 -0.057 0.000 2.776 607 G HA2 -0.195 3.767 3.960 0.003 0.000 0.209 607 G HA3 -0.195 3.767 3.960 0.003 0.000 0.209 607 G C 1.174 176.027 174.900 -0.079 0.000 1.145 607 G CA -0.028 45.039 45.100 -0.056 0.000 0.791 607 G HN 0.247 nan 8.290 nan 0.000 0.530 608 Q N -0.938 118.792 119.800 -0.117 0.000 2.424 608 Q HA 0.183 4.524 4.340 0.003 0.000 0.204 608 Q C 0.101 176.018 176.000 -0.140 0.000 0.933 608 Q CA -0.116 55.615 55.803 -0.119 0.000 0.929 608 Q CB 0.215 28.878 28.738 -0.125 0.000 1.037 608 Q HN 0.342 nan 8.270 nan 0.000 0.511 609 L N 0.937 122.049 121.223 -0.185 0.000 2.375 609 L HA 0.102 4.443 4.340 0.003 0.000 0.271 609 L C 0.587 177.399 176.870 -0.096 0.000 1.107 609 L CA -0.089 54.648 54.840 -0.171 0.000 0.806 609 L CB 1.198 43.106 42.059 -0.253 0.000 1.146 609 L HN -0.031 nan 8.230 nan 0.000 0.447 610 S N 1.627 117.285 115.700 -0.070 0.000 2.593 610 S HA 0.267 4.738 4.470 0.003 0.000 0.269 610 S C -1.863 172.718 174.600 -0.031 0.000 1.334 610 S CA -0.921 57.254 58.200 -0.043 0.000 1.015 610 S CB 0.500 63.681 63.200 -0.032 0.000 0.912 610 S HN 0.486 nan 8.310 nan 0.000 0.541 611 P HA -0.072 nan 4.420 nan 0.000 0.216 611 P C 1.386 178.685 177.300 -0.001 0.000 1.150 611 P CA 1.874 64.968 63.100 -0.009 0.000 0.843 611 P CB -0.242 31.454 31.700 -0.006 0.000 0.787 612 A N -0.978 121.840 122.820 -0.002 0.000 2.119 612 A HA -0.075 4.247 4.320 0.003 0.000 0.217 612 A C 1.878 179.470 177.584 0.013 0.000 1.153 612 A CA 1.956 53.996 52.037 0.005 0.000 0.692 612 A CB -1.335 17.666 19.000 0.003 0.000 0.799 612 A HN 0.357 nan 8.150 nan 0.000 0.458 613 T N -4.830 109.729 114.554 0.009 0.000 3.003 613 T HA 0.204 4.556 4.350 0.003 0.000 0.261 613 T C 1.609 176.337 174.700 0.047 0.000 1.003 613 T CA -0.044 62.071 62.100 0.025 0.000 0.917 613 T CB -0.059 68.814 68.868 0.010 0.000 1.084 613 T HN 0.391 nan 8.240 nan 0.000 0.522 614 R N 1.122 121.638 120.500 0.028 0.000 2.096 614 R HA 0.047 4.389 4.340 0.003 0.000 0.235 614 R C 2.723 179.088 176.300 0.107 0.000 1.127 614 R CA 1.446 57.579 56.100 0.055 0.000 0.968 614 R CB -0.746 29.568 30.300 0.023 0.000 0.861 614 R HN 0.537 nan 8.270 nan 0.000 0.440 615 G N 0.881 109.725 108.800 0.072 0.000 2.459 615 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 615 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 615 G C 1.551 176.497 174.900 0.078 0.000 1.183 615 G CA 0.906 46.045 45.100 0.065 0.000 0.776 615 G HN 0.414 nan 8.290 nan 0.000 0.552 616 A N -0.202 122.669 122.820 0.084 0.000 1.902 616 A HA -0.039 4.283 4.320 0.003 0.000 0.217 616 A C 2.226 179.873 177.584 0.104 0.000 1.181 616 A CA 1.771 53.856 52.037 0.080 0.000 0.623 616 A CB -0.763 18.282 19.000 0.076 0.000 0.818 616 A HN 0.462 nan 8.150 nan 0.000 0.443 617 Y N 0.633 120.942 120.300 0.015 0.000 2.081 617 Y HA -0.274 4.278 4.550 0.003 0.000 0.280 617 Y C 2.585 178.495 175.900 0.016 0.000 1.163 617 Y CA 2.345 60.455 58.100 0.018 0.000 1.135 617 Y CB -0.290 38.180 38.460 0.017 0.000 0.970 617 Y HN 0.266 nan 8.280 nan 0.000 0.498 618 R N -0.074 120.508 120.500 0.136 0.000 2.081 618 R HA -0.174 4.168 4.340 0.003 0.000 0.235 618 R C 1.857 178.147 176.300 -0.017 0.000 1.131 618 R CA 1.449 57.576 56.100 0.045 0.000 0.960 618 R CB -0.446 29.904 30.300 0.085 0.000 0.856 618 R HN 0.382 nan 8.270 nan 0.000 0.436 619 D N 0.318 120.719 120.400 0.002 0.000 2.116 619 D HA -0.209 4.432 4.640 0.003 0.000 0.193 619 D C 1.866 178.142 176.300 -0.039 0.000 0.998 619 D CA 1.110 55.106 54.000 -0.008 0.000 0.836 619 D CB -0.479 40.325 40.800 0.007 0.000 0.951 619 D HN 0.213 nan 8.370 nan 0.000 0.449 620 C N 0.269 119.524 119.300 -0.075 0.000 2.440 620 C HA -0.016 4.446 4.460 0.003 0.000 0.278 620 C C 2.872 177.778 174.990 -0.139 0.000 1.295 620 C CA 0.057 59.013 59.018 -0.104 0.000 1.738 620 C CB -1.132 26.527 27.740 -0.134 0.000 1.987 620 C HN 0.338 nan 8.230 nan 0.000 0.492 621 L N 0.329 121.429 121.223 -0.205 0.000 2.042 621 L HA -0.072 4.270 4.340 0.003 0.000 0.210 621 L C 2.780 179.607 176.870 -0.072 0.000 1.076 621 L CA 1.874 56.610 54.840 -0.173 0.000 0.749 621 L CB -1.279 40.670 42.059 -0.184 0.000 0.893 621 L HN 0.516 nan 8.230 nan 0.000 0.432 622 G N -0.338 108.434 108.800 -0.045 0.000 2.418 622 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 622 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 622 G C 1.756 176.657 174.900 0.002 0.000 1.158 622 G CA 0.405 45.499 45.100 -0.011 0.000 0.771 622 G HN 0.280 nan 8.290 nan 0.000 0.545 623 R N -0.749 119.746 120.500 -0.007 0.000 2.081 623 R HA -0.004 4.337 4.340 0.003 0.000 0.235 623 R C 2.459 178.775 176.300 0.027 0.000 1.131 623 R CA 1.102 57.206 56.100 0.008 0.000 0.960 623 R CB -0.472 29.826 30.300 -0.002 0.000 0.856 623 R HN 0.372 nan 8.270 nan 0.000 0.436 624 L N 1.432 122.663 121.223 0.013 0.000 2.027 624 L HA -0.145 4.197 4.340 0.003 0.000 0.206 624 L C 1.353 178.285 176.870 0.103 0.000 1.074 624 L CA 1.929 56.798 54.840 0.049 0.000 0.745 624 L CB -0.490 41.565 42.059 -0.006 0.000 0.898 624 L HN 0.044 nan 8.230 nan 0.000 0.433 625 D N -0.591 119.848 120.400 0.066 0.000 2.149 625 D HA -0.206 4.436 4.640 0.003 0.000 0.198 625 D C 2.187 178.573 176.300 0.144 0.000 0.990 625 D CA 1.469 55.533 54.000 0.107 0.000 0.839 625 D CB -0.156 40.679 40.800 0.058 0.000 0.948 625 D HN 0.311 nan 8.370 nan 0.000 0.460 626 L N 0.855 122.135 121.223 0.094 0.000 2.005 626 L HA -0.161 4.181 4.340 0.003 0.000 0.207 626 L C 2.118 179.040 176.870 0.087 0.000 1.072 626 L CA 1.613 56.498 54.840 0.077 0.000 0.744 626 L CB -0.461 41.626 42.059 0.048 0.000 0.895 626 L HN -0.126 nan 8.230 nan 0.000 0.433 627 Q N -1.380 118.478 119.800 0.097 0.000 2.124 627 Q HA -0.248 4.093 4.340 0.003 0.000 0.202 627 Q C 2.163 178.236 176.000 0.122 0.000 0.977 627 Q CA 1.827 57.684 55.803 0.090 0.000 0.850 627 Q CB -0.770 28.019 28.738 0.085 0.000 0.901 627 Q HN 0.659 nan 8.270 nan 0.000 0.429 628 Y N 1.159 121.503 120.300 0.074 0.000 2.224 628 Y HA -0.157 4.394 4.550 0.002 0.000 0.289 628 Y C 2.195 178.145 175.900 0.084 0.000 1.146 628 Y CA 1.398 59.560 58.100 0.104 0.000 1.182 628 Y CB -0.328 38.225 38.460 0.155 0.000 0.983 628 Y HN 0.089 nan 8.280 nan 0.000 0.524 629 A N 0.495 123.345 122.820 0.049 0.000 1.902 629 A HA -0.210 4.112 4.320 0.003 0.000 0.217 629 A C 2.211 179.746 177.584 -0.082 0.000 1.181 629 A CA 2.028 54.044 52.037 -0.036 0.000 0.623 629 A CB -0.569 18.462 19.000 0.052 0.000 0.818 629 A HN 0.529 nan 8.150 nan 0.000 0.443 630 K N -0.867 119.510 120.400 -0.038 0.000 2.032 630 K HA -0.136 4.186 4.320 0.003 0.000 0.209 630 K C 1.938 178.498 176.600 -0.066 0.000 1.048 630 K CA 1.449 57.715 56.287 -0.035 0.000 0.927 630 K CB -0.412 32.082 32.500 -0.010 0.000 0.712 630 K HN 0.398 nan 8.250 nan 0.000 0.441 631 L N 1.243 122.405 121.223 -0.102 0.000 2.046 631 L HA -0.135 4.207 4.340 0.003 0.000 0.208 631 L C 2.055 178.841 176.870 -0.140 0.000 1.077 631 L CA 1.397 56.169 54.840 -0.113 0.000 0.747 631 L CB -0.517 41.478 42.059 -0.108 0.000 0.896 631 L HN 0.105 nan 8.230 nan 0.000 0.432 632 L N -0.181 120.868 121.223 -0.290 0.000 2.093 632 L HA -0.169 4.173 4.340 0.003 0.000 0.208 632 L C 2.250 179.100 176.870 -0.033 0.000 1.085 632 L CA 1.714 56.419 54.840 -0.224 0.000 0.755 632 L CB -0.977 40.836 42.059 -0.410 0.000 0.904 632 L HN 0.397 nan 8.230 nan 0.000 0.435 633 N N -1.068 117.604 118.700 -0.048 0.000 2.216 633 N HA -0.125 4.616 4.740 0.003 0.000 0.183 633 N C 1.778 177.296 175.510 0.013 0.000 1.017 633 N CA 1.432 54.481 53.050 -0.002 0.000 0.861 633 N CB 0.006 38.487 38.487 -0.011 0.000 0.986 633 N HN 0.353 nan 8.380 nan 0.000 0.428 634 S N 0.432 116.133 115.700 0.001 0.000 2.368 634 S HA -0.111 4.360 4.470 0.003 0.000 0.225 634 S C 2.103 176.729 174.600 0.044 0.000 1.030 634 S CA 1.005 59.211 58.200 0.009 0.000 0.999 634 S CB -0.257 62.937 63.200 -0.010 0.000 0.844 634 S HN 0.327 nan 8.310 nan 0.000 0.459 635 S N 0.898 116.664 115.700 0.109 0.000 2.383 635 S HA -0.039 4.433 4.470 0.003 0.000 0.227 635 S C 1.818 176.560 174.600 0.237 0.000 1.026 635 S CA 1.041 59.411 58.200 0.284 0.000 0.981 635 S CB -0.153 63.290 63.200 0.405 0.000 0.818 635 S HN 0.414 nan 8.310 nan 0.000 0.472 636 K N 0.789 121.271 120.400 0.138 0.000 2.057 636 K HA -0.005 4.317 4.320 0.003 0.000 0.207 636 K C 2.390 178.978 176.600 -0.020 0.000 1.049 636 K CA 1.241 57.523 56.287 -0.008 0.000 0.931 636 K CB -0.367 32.169 32.500 0.060 0.000 0.714 636 K HN 0.415 nan 8.250 nan 0.000 0.440 637 A N 1.559 124.382 122.820 0.006 0.000 1.898 637 A HA -0.187 4.135 4.320 0.003 0.000 0.216 637 A C 2.105 179.689 177.584 -0.001 0.000 1.181 637 A CA 1.509 53.540 52.037 -0.011 0.000 0.620 637 A CB -0.471 18.521 19.000 -0.013 0.000 0.819 637 A HN 0.253 nan 8.150 nan 0.000 0.442 638 R N -0.737 119.762 120.500 -0.003 0.000 2.083 638 R HA -0.151 4.191 4.340 0.003 0.000 0.237 638 R C 2.027 178.296 176.300 -0.053 0.000 1.137 638 R CA 1.786 57.859 56.100 -0.046 0.000 0.951 638 R CB -0.475 29.582 30.300 -0.404 0.000 0.851 638 R HN 0.403 nan 8.270 nan 0.000 0.434 639 L N 1.395 122.609 121.223 -0.015 0.000 2.012 639 L HA -0.176 4.166 4.340 0.003 0.000 0.210 639 L C 2.539 179.436 176.870 0.046 0.000 1.073 639 L CA 1.997 56.888 54.840 0.085 0.000 0.748 639 L CB -0.664 41.367 42.059 -0.047 0.000 0.891 639 L HN 0.195 nan 8.230 nan 0.000 0.431 640 R N -1.122 119.382 120.500 0.007 0.000 2.083 640 R HA -0.150 4.192 4.340 0.003 0.000 0.237 640 R C 2.236 178.560 176.300 0.039 0.000 1.137 640 R CA 1.809 57.916 56.100 0.011 0.000 0.951 640 R CB -0.299 29.991 30.300 -0.017 0.000 0.851 640 R HN 0.443 nan 8.270 nan 0.000 0.434 641 S N 0.825 116.532 115.700 0.012 0.000 2.382 641 S HA -0.088 4.383 4.470 0.003 0.000 0.228 641 S C 1.858 176.601 174.600 0.239 0.000 1.027 641 S CA 1.065 59.241 58.200 -0.040 0.000 0.991 641 S CB -0.143 62.834 63.200 -0.373 0.000 0.823 641 S HN 0.287 nan 8.310 nan 0.000 0.469 642 L N 1.113 122.502 121.223 0.277 0.000 2.093 642 L HA -0.112 4.229 4.340 0.003 0.000 0.208 642 L C 2.533 179.537 176.870 0.223 0.000 1.085 642 L CA 1.197 56.218 54.840 0.302 0.000 0.755 642 L CB -0.438 41.756 42.059 0.225 0.000 0.904 642 L HN 0.347 nan 8.230 nan 0.000 0.435 643 E N -0.346 119.948 120.200 0.157 0.000 2.047 643 E HA -0.195 4.157 4.350 0.003 0.000 0.191 643 E C 2.306 178.999 176.600 0.155 0.000 0.987 643 E CA 1.564 58.041 56.400 0.128 0.000 0.799 643 E CB -0.051 29.692 29.700 0.072 0.000 0.752 643 E HN 0.513 nan 8.360 nan 0.000 0.449 644 S N 1.074 116.863 115.700 0.149 0.000 2.383 644 S HA -0.150 4.322 4.470 0.003 0.000 0.227 644 S C 2.086 176.747 174.600 0.101 0.000 1.026 644 S CA 0.693 58.967 58.200 0.122 0.000 0.981 644 S CB -0.304 62.968 63.200 0.120 0.000 0.818 644 S HN 0.151 nan 8.310 nan 0.000 0.472 645 L N 2.150 123.453 121.223 0.133 0.000 2.017 645 L HA -0.095 4.246 4.340 0.003 0.000 0.208 645 L C 2.637 179.554 176.870 0.077 0.000 1.073 645 L CA 2.257 57.115 54.840 0.030 0.000 0.745 645 L CB -1.106 41.006 42.059 0.089 0.000 0.894 645 L HN 0.527 nan 8.230 nan 0.000 0.432 646 H N -1.297 117.801 119.070 0.047 0.000 2.319 646 H HA -0.172 4.385 4.556 0.002 0.000 0.299 646 H C 2.281 177.594 175.328 -0.025 0.000 1.092 646 H CA 1.796 57.849 56.048 0.009 0.000 1.302 646 H CB -0.065 29.717 29.762 0.033 0.000 1.373 646 H HN 0.512 nan 8.280 nan 0.000 0.497 647 S N -0.266 115.483 115.700 0.081 0.000 2.365 647 S HA -0.217 4.254 4.470 0.003 0.000 0.225 647 S C 2.181 176.735 174.600 -0.076 0.000 1.039 647 S CA 1.637 59.844 58.200 0.011 0.000 1.033 647 S CB -0.842 62.406 63.200 0.080 0.000 0.887 647 S HN 0.520 nan 8.310 nan 0.000 0.447 648 F N 1.628 121.468 119.950 -0.183 0.000 2.113 648 F HA -0.032 4.496 4.527 0.003 0.000 0.297 648 F C 2.144 177.739 175.800 -0.342 0.000 1.103 648 F CA 1.636 59.501 58.000 -0.225 0.000 1.248 648 F CB -0.466 38.403 39.000 -0.218 0.000 0.999 648 F HN 0.068 nan 8.300 nan 0.000 0.475 649 V N 0.826 120.416 119.914 -0.541 0.000 2.332 649 V HA -0.334 3.788 4.120 0.003 0.000 0.248 649 V C 2.732 178.379 176.094 -0.745 0.000 1.055 649 V CA 1.818 63.571 62.300 -0.912 0.000 1.038 649 V CB -1.501 29.920 31.823 -0.671 0.000 0.651 649 V HN 0.526 nan 8.190 nan 0.000 0.450 650 A N -0.142 122.335 122.820 -0.571 0.000 1.902 650 A HA -0.086 4.235 4.320 0.003 0.000 0.217 650 A C 2.408 179.798 177.584 -0.324 0.000 1.181 650 A CA 2.024 53.798 52.037 -0.439 0.000 0.623 650 A CB -0.718 17.994 19.000 -0.481 0.000 0.818 650 A HN 0.567 nan 8.150 nan 0.000 0.443 651 A N -0.285 122.334 122.820 -0.335 0.000 1.930 651 A HA 0.235 4.556 4.320 0.003 0.000 0.217 651 A C 2.466 179.873 177.584 -0.294 0.000 1.175 651 A CA 1.867 53.749 52.037 -0.258 0.000 0.627 651 A CB -0.881 17.992 19.000 -0.211 0.000 0.815 651 A HN 0.986 nan 8.150 nan 0.000 0.443 652 A N -1.023 121.503 122.820 -0.490 0.000 1.930 652 A HA -0.041 4.281 4.320 0.003 0.000 0.217 652 A C 2.282 179.770 177.584 -0.161 0.000 1.175 652 A CA 2.158 53.952 52.037 -0.404 0.000 0.627 652 A CB -1.171 17.412 19.000 -0.696 0.000 0.815 652 A HN 0.404 nan 8.150 nan 0.000 0.443 653 T N -0.250 114.186 114.554 -0.196 0.000 2.746 653 T HA -0.157 4.195 4.350 0.003 0.000 0.267 653 T C 1.987 176.695 174.700 0.013 0.000 1.039 653 T CA 1.700 63.792 62.100 -0.013 0.000 1.142 653 T CB -0.192 68.645 68.868 -0.053 0.000 0.866 653 T HN 0.613 nan 8.240 nan 0.000 0.444 654 K N 0.724 121.103 120.400 -0.035 0.000 2.063 654 K HA -0.164 4.158 4.320 0.003 0.000 0.208 654 K C 2.139 178.786 176.600 0.078 0.000 1.048 654 K CA 1.325 57.623 56.287 0.017 0.000 0.928 654 K CB 0.042 32.529 32.500 -0.022 0.000 0.713 654 K HN 0.173 nan 8.250 nan 0.000 0.442 655 E N 0.747 120.966 120.200 0.033 0.000 2.152 655 E HA -0.111 4.241 4.350 0.003 0.000 0.192 655 E C 2.108 178.822 176.600 0.191 0.000 0.983 655 E CA 0.643 57.093 56.400 0.083 0.000 0.818 655 E CB -0.068 29.618 29.700 -0.022 0.000 0.758 655 E HN 0.388 nan 8.360 nan 0.000 0.467 656 L N 0.064 121.375 121.223 0.147 0.000 2.083 656 L HA -0.118 4.224 4.340 0.003 0.000 0.209 656 L C 2.581 179.565 176.870 0.191 0.000 1.083 656 L CA 1.019 55.964 54.840 0.174 0.000 0.752 656 L CB -0.384 41.764 42.059 0.150 0.000 0.899 656 L HN 0.129 nan 8.230 nan 0.000 0.433 657 M N -1.981 117.722 119.600 0.172 0.000 2.200 657 M HA -0.216 4.265 4.480 0.003 0.000 0.265 657 M C 2.177 178.583 176.300 0.177 0.000 1.066 657 M CA 1.799 57.187 55.300 0.147 0.000 1.127 657 M CB -0.491 32.178 32.600 0.116 0.000 1.379 657 M HN 0.344 nan 8.290 nan 0.000 0.420 658 W N 1.581 122.914 121.300 0.055 0.000 2.355 658 W HA -0.172 4.490 4.660 0.003 0.000 0.309 658 W C 1.835 178.402 176.519 0.080 0.000 1.206 658 W CA 1.406 58.786 57.345 0.058 0.000 1.284 658 W CB -0.205 29.286 29.460 0.052 0.000 1.145 658 W HN 0.021 nan 8.180 nan 0.000 0.502 659 L N 0.622 122.149 121.223 0.507 0.000 2.012 659 L HA -0.300 4.041 4.340 0.003 0.000 0.210 659 L C 2.671 179.612 176.870 0.117 0.000 1.073 659 L CA 1.883 56.950 54.840 0.379 0.000 0.748 659 L CB -1.252 41.059 42.059 0.421 0.000 0.891 659 L HN 0.225 nan 8.230 nan 0.000 0.431 660 N N 0.237 119.010 118.700 0.122 0.000 2.120 660 N HA -0.263 4.479 4.740 0.003 0.000 0.188 660 N C 1.857 177.356 175.510 -0.019 0.000 1.024 660 N CA 1.599 54.694 53.050 0.075 0.000 0.852 660 N CB 0.096 38.641 38.487 0.095 0.000 1.003 660 N HN 0.425 nan 8.380 nan 0.000 0.424 661 E N 0.561 120.715 120.200 -0.078 0.000 2.077 661 E HA -0.218 4.133 4.350 0.003 0.000 0.193 661 E C 1.872 178.331 176.600 -0.235 0.000 0.989 661 E CA 1.102 57.413 56.400 -0.148 0.000 0.800 661 E CB -0.002 29.591 29.700 -0.179 0.000 0.746 661 E HN 0.103 nan 8.360 nan 0.000 0.452 662 K N 1.056 121.213 120.400 -0.406 0.000 2.097 662 K HA -0.163 4.158 4.320 0.003 0.000 0.206 662 K C 1.750 178.246 176.600 -0.175 0.000 1.049 662 K CA 1.771 57.797 56.287 -0.434 0.000 0.933 662 K CB -0.017 32.022 32.500 -0.768 0.000 0.717 662 K HN 0.189 nan 8.250 nan 0.000 0.442 663 E N 0.087 120.228 120.200 -0.098 0.000 2.077 663 E HA -0.177 4.174 4.350 0.003 0.000 0.193 663 E C 1.921 178.513 176.600 -0.013 0.000 0.989 663 E CA 1.400 57.786 56.400 -0.024 0.000 0.800 663 E CB -0.038 29.669 29.700 0.011 0.000 0.746 663 E HN 0.409 nan 8.360 nan 0.000 0.452 664 E N 0.803 120.983 120.200 -0.033 0.000 2.038 664 E HA -0.251 4.101 4.350 0.003 0.000 0.195 664 E C 2.158 178.757 176.600 -0.001 0.000 1.000 664 E CA 1.121 57.509 56.400 -0.020 0.000 0.803 664 E CB -0.073 29.608 29.700 -0.032 0.000 0.750 664 E HN 0.270 nan 8.360 nan 0.000 0.448 665 E N 0.813 120.999 120.200 -0.024 0.000 2.033 665 E HA -0.255 4.096 4.350 0.003 0.000 0.199 665 E C 1.922 178.568 176.600 0.077 0.000 1.011 665 E CA 1.274 57.674 56.400 -0.001 0.000 0.815 665 E CB 0.111 29.780 29.700 -0.052 0.000 0.755 665 E HN 0.126 nan 8.360 nan 0.000 0.451 666 E N 0.162 120.423 120.200 0.103 0.000 2.204 666 E HA -0.119 4.232 4.350 0.003 0.000 0.194 666 E C 2.243 179.078 176.600 0.391 0.000 0.989 666 E CA 0.642 57.206 56.400 0.273 0.000 0.824 666 E CB -0.089 29.748 29.700 0.228 0.000 0.756 666 E HN 0.231 nan 8.360 nan 0.000 0.477 667 V N 0.790 120.829 119.914 0.208 0.000 2.548 667 V HA -0.124 3.998 4.120 0.003 0.000 0.249 667 V C 2.316 178.498 176.094 0.146 0.000 1.055 667 V CA 1.787 64.193 62.300 0.177 0.000 1.065 667 V CB -0.775 31.091 31.823 0.071 0.000 0.681 667 V HN 0.312 nan 8.190 nan 0.000 0.462 668 G N -0.891 107.972 108.800 0.105 0.000 2.408 668 G HA2 -0.206 3.755 3.960 0.003 0.000 0.217 668 G HA3 -0.206 3.755 3.960 0.003 0.000 0.217 668 G C 0.628 175.535 174.900 0.012 0.000 1.150 668 G CA 0.014 45.140 45.100 0.044 0.000 0.776 668 G HN 0.446 nan 8.290 nan 0.000 0.542 669 F N 1.766 121.635 119.950 -0.136 0.000 2.563 669 F HA 0.189 4.718 4.527 0.003 0.000 0.363 669 F C 0.348 175.852 175.800 -0.494 0.000 1.123 669 F CA -0.817 56.958 58.000 -0.376 0.000 1.307 669 F CB 0.738 39.381 39.000 -0.595 0.000 1.115 669 F HN -0.045 nan 8.300 nan 0.000 0.592 670 D N 5.763 125.476 120.400 -1.145 0.000 2.374 670 D HA -0.002 4.639 4.640 0.003 0.000 0.240 670 D C -0.055 175.814 176.300 -0.719 0.000 1.229 670 D CA -0.042 53.510 54.000 -0.746 0.000 0.895 670 D CB 0.097 40.541 40.800 -0.593 0.000 1.046 670 D HN 0.589 nan 8.370 nan 0.000 0.498 671 W N 2.277 123.445 121.300 -0.220 0.000 3.077 671 W HA 0.023 4.685 4.660 0.003 0.000 0.266 671 W C 1.684 178.022 176.519 -0.300 0.000 1.300 671 W CA -0.377 56.865 57.345 -0.171 0.000 1.586 671 W CB 0.008 29.342 29.460 -0.210 0.000 1.103 671 W HN 0.276 nan 8.180 nan 0.000 0.652 672 S N 0.201 115.806 115.700 -0.159 0.000 2.633 672 S HA 0.001 4.473 4.470 0.003 0.000 0.257 672 S C 1.060 175.682 174.600 0.037 0.000 1.265 672 S CA -0.112 58.056 58.200 -0.053 0.000 0.980 672 S CB 0.653 63.830 63.200 -0.039 0.000 1.017 672 S HN 0.034 nan 8.310 nan 0.000 0.577 673 D N 0.500 120.946 120.400 0.076 0.000 2.219 673 D HA -0.042 4.600 4.640 0.003 0.000 0.205 673 D C 2.056 178.358 176.300 0.004 0.000 0.970 673 D CA 0.643 54.673 54.000 0.049 0.000 0.851 673 D CB -0.223 40.608 40.800 0.051 0.000 0.943 673 D HN 0.397 nan 8.370 nan 0.000 0.488 674 R N 0.820 121.309 120.500 -0.019 0.000 2.139 674 R HA -0.094 4.248 4.340 0.003 0.000 0.243 674 R C 0.910 177.169 176.300 -0.069 0.000 1.145 674 R CA 0.374 56.447 56.100 -0.046 0.000 0.976 674 R CB -1.093 29.170 30.300 -0.062 0.000 0.866 674 R HN 0.121 nan 8.270 nan 0.000 0.449 675 N N 1.579 120.226 118.700 -0.089 0.000 2.415 675 N HA -0.018 4.724 4.740 0.003 0.000 0.246 675 N C 0.410 175.895 175.510 -0.041 0.000 1.078 675 N CA 0.155 53.140 53.050 -0.108 0.000 0.942 675 N CB 1.077 39.445 38.487 -0.199 0.000 1.140 675 N HN 0.125 nan 8.380 nan 0.000 0.501 676 T N -0.231 114.305 114.554 -0.031 0.000 3.100 676 T HA 0.023 4.374 4.350 0.003 0.000 0.253 676 T C 0.741 175.448 174.700 0.011 0.000 1.118 676 T CA -0.012 62.086 62.100 -0.004 0.000 1.058 676 T CB -0.144 68.719 68.868 -0.007 0.000 0.953 676 T HN 0.288 nan 8.240 nan 0.000 0.515 677 N N 1.452 120.158 118.700 0.009 0.000 2.807 677 N HA 0.178 4.920 4.740 0.003 0.000 0.259 677 N C 0.817 176.365 175.510 0.063 0.000 1.149 677 N CA -0.339 52.729 53.050 0.030 0.000 1.042 677 N CB 0.696 39.197 38.487 0.023 0.000 1.367 677 N HN 0.204 nan 8.380 nan 0.000 0.516 678 M N 1.965 121.605 119.600 0.067 0.000 2.279 678 M HA -0.070 4.412 4.480 0.003 0.000 0.264 678 M C 1.381 177.742 176.300 0.102 0.000 1.062 678 M CA 1.643 56.999 55.300 0.092 0.000 1.099 678 M CB -0.490 32.154 32.600 0.073 0.000 1.394 678 M HN 0.305 nan 8.290 nan 0.000 0.426 679 T N 0.380 114.982 114.554 0.079 0.000 2.737 679 T HA -0.024 4.327 4.350 0.003 0.000 0.265 679 T C 1.803 176.559 174.700 0.093 0.000 1.038 679 T CA 1.570 63.717 62.100 0.077 0.000 1.144 679 T CB -0.582 68.319 68.868 0.056 0.000 0.866 679 T HN 0.559 nan 8.240 nan 0.000 0.434 680 A N 1.769 124.644 122.820 0.093 0.000 1.902 680 A HA -0.112 4.209 4.320 0.003 0.000 0.217 680 A C 2.248 179.921 177.584 0.149 0.000 1.181 680 A CA 1.484 53.584 52.037 0.103 0.000 0.623 680 A CB -0.396 18.662 19.000 0.097 0.000 0.818 680 A HN 0.446 nan 8.150 nan 0.000 0.443 681 K N -0.134 120.388 120.400 0.203 0.000 2.026 681 K HA -0.142 4.180 4.320 0.003 0.000 0.208 681 K C 2.073 178.897 176.600 0.372 0.000 1.048 681 K CA 1.634 58.119 56.287 0.330 0.000 0.929 681 K CB -0.203 32.535 32.500 0.396 0.000 0.713 681 K HN 0.405 nan 8.250 nan 0.000 0.439 682 K N 1.120 121.673 120.400 0.255 0.000 2.097 682 K HA -0.167 4.155 4.320 0.003 0.000 0.206 682 K C 1.988 178.717 176.600 0.215 0.000 1.049 682 K CA 1.445 57.872 56.287 0.233 0.000 0.933 682 K CB 0.008 32.600 32.500 0.155 0.000 0.717 682 K HN 0.243 nan 8.250 nan 0.000 0.442 683 E N 0.108 120.398 120.200 0.151 0.000 2.150 683 E HA -0.104 4.247 4.350 0.003 0.000 0.193 683 E C 2.021 178.673 176.600 0.086 0.000 0.985 683 E CA 0.923 57.383 56.400 0.100 0.000 0.814 683 E CB 0.110 29.849 29.700 0.066 0.000 0.752 683 E HN 0.161 nan 8.360 nan 0.000 0.466 684 S N 0.506 116.261 115.700 0.092 0.000 2.355 684 S HA -0.165 4.307 4.470 0.003 0.000 0.222 684 S C 1.762 176.476 174.600 0.189 0.000 1.031 684 S CA 0.873 59.085 58.200 0.019 0.000 0.993 684 S CB -0.384 62.628 63.200 -0.314 0.000 0.859 684 S HN 0.346 nan 8.310 nan 0.000 0.453 685 Y N 2.762 123.196 120.300 0.223 0.000 2.165 685 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 685 Y C 2.541 178.471 175.900 0.050 0.000 1.155 685 Y CA 1.370 59.538 58.100 0.113 0.000 1.164 685 Y CB -0.738 37.740 38.460 0.030 0.000 0.978 685 Y HN 0.159 nan 8.280 nan 0.000 0.513 686 S N 0.235 115.955 115.700 0.034 0.000 2.370 686 S HA -0.255 4.216 4.470 0.003 0.000 0.226 686 S C 2.283 176.836 174.600 -0.079 0.000 1.033 686 S CA 1.238 59.403 58.200 -0.057 0.000 1.011 686 S CB -0.885 62.334 63.200 0.032 0.000 0.852 686 S HN 0.649 nan 8.310 nan 0.000 0.457 687 A N 1.190 123.994 122.820 -0.027 0.000 1.933 687 A HA -0.052 4.269 4.320 0.003 0.000 0.218 687 A C 2.102 179.668 177.584 -0.029 0.000 1.175 687 A CA 1.347 53.374 52.037 -0.018 0.000 0.628 687 A CB -0.666 18.331 19.000 -0.004 0.000 0.814 687 A HN 0.416 nan 8.150 nan 0.000 0.444 688 L N -0.832 120.355 121.223 -0.059 0.000 2.017 688 L HA -0.154 4.187 4.340 0.003 0.000 0.208 688 L C 2.343 179.145 176.870 -0.114 0.000 1.073 688 L CA 2.078 56.881 54.840 -0.062 0.000 0.745 688 L CB -0.589 41.430 42.059 -0.066 0.000 0.894 688 L HN 0.294 nan 8.230 nan 0.000 0.432 689 M N -0.702 118.732 119.600 -0.277 0.000 2.108 689 M HA -0.234 4.247 4.480 0.003 0.000 0.261 689 M C 2.461 178.713 176.300 -0.079 0.000 1.066 689 M CA 1.590 56.748 55.300 -0.237 0.000 1.107 689 M CB -1.349 31.046 32.600 -0.342 0.000 1.356 689 M HN 0.331 nan 8.290 nan 0.000 0.406 690 R N 0.195 120.661 120.500 -0.058 0.000 2.083 690 R HA -0.170 4.172 4.340 0.003 0.000 0.237 690 R C 2.102 178.417 176.300 0.026 0.000 1.137 690 R CA 1.734 57.828 56.100 -0.010 0.000 0.951 690 R CB -0.104 30.193 30.300 -0.005 0.000 0.851 690 R HN 0.450 nan 8.270 nan 0.000 0.434 691 E N 0.088 120.322 120.200 0.057 0.000 2.072 691 E HA -0.170 4.181 4.350 0.003 0.000 0.191 691 E C 2.033 178.718 176.600 0.142 0.000 0.985 691 E CA 1.100 57.575 56.400 0.124 0.000 0.801 691 E CB 0.013 29.848 29.700 0.225 0.000 0.750 691 E HN 0.366 nan 8.360 nan 0.000 0.452 692 L N 0.576 121.893 121.223 0.157 0.000 2.141 692 L HA -0.152 4.190 4.340 0.003 0.000 0.209 692 L C 2.153 179.160 176.870 0.228 0.000 1.094 692 L CA 0.939 55.922 54.840 0.237 0.000 0.763 692 L CB -0.279 41.875 42.059 0.158 0.000 0.908 692 L HN 0.126 nan 8.230 nan 0.000 0.437 693 E N 0.245 120.514 120.200 0.115 0.000 2.106 693 E HA -0.190 4.162 4.350 0.003 0.000 0.192 693 E C 2.329 178.946 176.600 0.029 0.000 0.984 693 E CA 0.975 57.423 56.400 0.079 0.000 0.806 693 E CB -0.021 29.701 29.700 0.037 0.000 0.750 693 E HN 0.455 nan 8.360 nan 0.000 0.458 694 L N 0.697 121.923 121.223 0.006 0.000 2.027 694 L HA -0.154 4.187 4.340 0.003 0.000 0.206 694 L C 2.520 179.328 176.870 -0.104 0.000 1.074 694 L CA 0.931 55.742 54.840 -0.048 0.000 0.745 694 L CB -0.360 41.668 42.059 -0.051 0.000 0.898 694 L HN 0.019 nan 8.230 nan 0.000 0.433 695 K N 0.887 121.216 120.400 -0.117 0.000 2.103 695 K HA -0.255 4.066 4.320 0.003 0.000 0.207 695 K C 1.939 178.397 176.600 -0.238 0.000 1.048 695 K CA 1.655 57.804 56.287 -0.230 0.000 0.930 695 K CB -0.233 32.112 32.500 -0.258 0.000 0.716 695 K HN 0.289 nan 8.250 nan 0.000 0.444 696 E N -0.059 120.037 120.200 -0.173 0.000 2.118 696 E HA -0.236 4.116 4.350 0.003 0.000 0.195 696 E C 1.384 177.760 176.600 -0.374 0.000 0.992 696 E CA 1.208 57.318 56.400 -0.482 0.000 0.804 696 E CB 0.076 29.672 29.700 -0.172 0.000 0.741 696 E HN 0.106 nan 8.360 nan 0.000 0.458 697 K N 0.814 121.085 120.400 -0.214 0.000 2.057 697 K HA -0.163 4.158 4.320 0.003 0.000 0.207 697 K C 2.087 178.574 176.600 -0.187 0.000 1.049 697 K CA 1.230 57.414 56.287 -0.172 0.000 0.931 697 K CB -0.359 32.072 32.500 -0.115 0.000 0.714 697 K HN -0.002 nan 8.250 nan 0.000 0.440 698 K N 1.381 121.658 120.400 -0.204 0.000 2.026 698 K HA -0.054 4.267 4.320 0.003 0.000 0.208 698 K C 1.970 178.444 176.600 -0.209 0.000 1.048 698 K CA 0.907 57.078 56.287 -0.194 0.000 0.929 698 K CB -0.254 32.114 32.500 -0.219 0.000 0.713 698 K HN -0.046 nan 8.250 nan 0.000 0.439 699 I N 1.287 121.681 120.570 -0.293 0.000 2.163 699 I HA -0.274 3.898 4.170 0.003 0.000 0.243 699 I C 1.950 177.917 176.117 -0.251 0.000 1.085 699 I CA 1.573 62.689 61.300 -0.307 0.000 1.347 699 I CB -0.948 36.734 38.000 -0.531 0.000 1.044 699 I HN 0.245 nan 8.210 nan 0.000 0.408 700 K N 0.436 120.671 120.400 -0.274 0.000 2.097 700 K HA -0.224 4.097 4.320 0.003 0.000 0.206 700 K C 2.053 178.580 176.600 -0.121 0.000 1.049 700 K CA 1.417 57.589 56.287 -0.192 0.000 0.933 700 K CB -0.175 32.216 32.500 -0.181 0.000 0.717 700 K HN 0.357 nan 8.250 nan 0.000 0.442 701 E N 1.161 121.291 120.200 -0.116 0.000 2.077 701 E HA -0.196 4.156 4.350 0.003 0.000 0.193 701 E C 1.980 178.557 176.600 -0.038 0.000 0.989 701 E CA 0.886 57.240 56.400 -0.076 0.000 0.800 701 E CB 0.040 29.691 29.700 -0.081 0.000 0.746 701 E HN 0.232 nan 8.360 nan 0.000 0.452 702 L N 0.585 121.787 121.223 -0.035 0.000 2.027 702 L HA -0.220 4.122 4.340 0.003 0.000 0.206 702 L C 2.844 179.804 176.870 0.151 0.000 1.074 702 L CA 1.015 55.892 54.840 0.062 0.000 0.745 702 L CB -0.521 41.531 42.059 -0.010 0.000 0.898 702 L HN 0.228 nan 8.230 nan 0.000 0.433 703 Q N 0.089 119.917 119.800 0.046 0.000 2.061 703 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 703 Q C 2.002 177.991 176.000 -0.019 0.000 0.984 703 Q CA 1.474 57.295 55.803 0.031 0.000 0.846 703 Q CB -0.638 28.080 28.738 -0.033 0.000 0.902 703 Q HN 0.548 nan 8.270 nan 0.000 0.421 704 N N 0.839 119.516 118.700 -0.038 0.000 2.104 704 N HA -0.141 4.601 4.740 0.003 0.000 0.190 704 N C 1.717 177.180 175.510 -0.079 0.000 1.024 704 N CA 1.462 54.476 53.050 -0.059 0.000 0.853 704 N CB -0.411 38.044 38.487 -0.054 0.000 1.008 704 N HN 0.279 nan 8.380 nan 0.000 0.424 705 A N 0.733 123.523 122.820 -0.051 0.000 1.883 705 A HA -0.035 4.286 4.320 0.003 0.000 0.217 705 A C 2.432 179.845 177.584 -0.285 0.000 1.186 705 A CA 2.020 54.007 52.037 -0.084 0.000 0.624 705 A CB -1.271 17.758 19.000 0.049 0.000 0.822 705 A HN 0.365 nan 8.150 nan 0.000 0.444 706 G N -0.221 108.324 108.800 -0.425 0.000 2.446 706 G HA2 -0.266 3.696 3.960 0.003 0.000 0.217 706 G HA3 -0.266 3.696 3.960 0.003 0.000 0.217 706 G C 1.160 175.816 174.900 -0.407 0.000 1.168 706 G CA 1.241 45.868 45.100 -0.788 0.000 0.771 706 G HN 0.457 nan 8.290 nan 0.000 0.551 707 D N 0.418 120.682 120.400 -0.228 0.000 2.123 707 D HA -0.070 4.572 4.640 0.003 0.000 0.196 707 D C 2.655 178.866 176.300 -0.148 0.000 0.992 707 D CA 0.608 54.515 54.000 -0.156 0.000 0.833 707 D CB -0.240 40.498 40.800 -0.103 0.000 0.954 707 D HN 0.263 nan 8.370 nan 0.000 0.455 708 R N 0.135 120.546 120.500 -0.148 0.000 2.083 708 R HA -0.074 4.267 4.340 0.003 0.000 0.237 708 R C 2.577 178.800 176.300 -0.129 0.000 1.137 708 R CA 0.721 56.749 56.100 -0.119 0.000 0.951 708 R CB -0.403 29.836 30.300 -0.101 0.000 0.851 708 R HN 0.242 nan 8.270 nan 0.000 0.434 709 L N 0.621 121.728 121.223 -0.194 0.000 2.042 709 L HA -0.214 4.127 4.340 0.003 0.000 0.210 709 L C 2.409 179.205 176.870 -0.124 0.000 1.076 709 L CA 1.281 56.016 54.840 -0.174 0.000 0.749 709 L CB -0.506 41.336 42.059 -0.362 0.000 0.893 709 L HN 0.240 nan 8.230 nan 0.000 0.432 710 L N -0.638 120.488 121.223 -0.161 0.000 2.056 710 L HA -0.193 4.149 4.340 0.003 0.000 0.207 710 L C 2.795 179.615 176.870 -0.083 0.000 1.078 710 L CA 1.094 55.864 54.840 -0.115 0.000 0.749 710 L CB -0.577 41.409 42.059 -0.121 0.000 0.901 710 L HN 0.257 nan 8.230 nan 0.000 0.433 711 R N 0.573 121.023 120.500 -0.083 0.000 2.127 711 R HA -0.207 4.134 4.340 0.003 0.000 0.238 711 R C 1.975 178.240 176.300 -0.059 0.000 1.134 711 R CA 1.433 57.493 56.100 -0.065 0.000 0.975 711 R CB -0.042 30.220 30.300 -0.064 0.000 0.865 711 R HN 0.374 nan 8.270 nan 0.000 0.447 712 E N -0.048 120.115 120.200 -0.061 0.000 2.482 712 E HA -0.130 4.221 4.350 0.003 0.000 0.196 712 E C -0.403 176.157 176.600 -0.066 0.000 1.047 712 E CA 0.415 56.781 56.400 -0.057 0.000 0.869 712 E CB 0.212 29.884 29.700 -0.047 0.000 0.836 712 E HN 0.229 nan 8.360 nan 0.000 0.520 713 D N 0.381 120.742 120.400 -0.064 0.000 2.835 713 D HA -0.230 4.412 4.640 0.003 0.000 0.230 713 D C -0.644 175.595 176.300 -0.101 0.000 1.130 713 D CA 0.381 54.337 54.000 -0.074 0.000 0.738 713 D CB -1.646 39.110 40.800 -0.073 0.000 1.090 713 D HN 0.360 nan 8.370 nan 0.000 0.433 714 H N 0.236 119.192 119.070 -0.190 0.000 3.125 714 H HA 0.036 4.593 4.556 0.003 0.000 0.310 714 H C -1.241 173.878 175.328 -0.347 0.000 0.980 714 H CA 0.152 56.039 56.048 -0.269 0.000 1.422 714 H CB 1.119 30.716 29.762 -0.276 0.000 1.432 714 H HN 0.165 nan 8.280 nan 0.000 0.577 715 P HA -0.045 nan 4.420 nan 0.000 0.230 715 P C 0.366 177.288 177.300 -0.631 0.000 1.158 715 P CA 0.771 63.557 63.100 -0.524 0.000 0.769 715 P CB 0.241 31.556 31.700 -0.640 0.000 0.807 716 A N 0.113 122.649 122.820 -0.474 0.000 2.640 716 A HA 0.168 4.489 4.320 0.003 0.000 0.282 716 A C 2.123 179.616 177.584 -0.152 0.000 1.357 716 A CA -0.411 51.398 52.037 -0.380 0.000 0.946 716 A CB -1.122 17.701 19.000 -0.295 0.000 1.065 716 A HN -0.011 nan 8.150 nan 0.000 0.541 717 R N 0.852 121.279 120.500 -0.121 0.000 2.133 717 R HA -0.184 4.157 4.340 0.003 0.000 0.245 717 R C -1.080 175.194 176.300 -0.044 0.000 1.137 717 R CA 2.670 58.718 56.100 -0.088 0.000 0.947 717 R CB -1.163 29.096 30.300 -0.069 0.000 0.865 717 R HN 0.386 nan 8.270 nan 0.000 0.437 718 P HA -0.081 nan 4.420 nan 0.000 0.215 718 P C 0.920 178.252 177.300 0.055 0.000 1.153 718 P CA 1.766 64.879 63.100 0.021 0.000 0.853 718 P CB -0.076 31.647 31.700 0.038 0.000 0.788 719 T N -0.962 113.643 114.554 0.086 0.000 2.821 719 T HA -0.068 4.283 4.350 0.003 0.000 0.267 719 T C 1.841 176.706 174.700 0.275 0.000 1.046 719 T CA 1.049 63.261 62.100 0.187 0.000 1.139 719 T CB -0.940 68.056 68.868 0.213 0.000 0.871 719 T HN -0.113 nan 8.240 nan 0.000 0.454 720 V N 1.601 121.590 119.914 0.125 0.000 2.307 720 V HA -0.166 3.955 4.120 0.003 0.000 0.245 720 V C 2.490 178.685 176.094 0.168 0.000 1.045 720 V CA 1.663 64.038 62.300 0.125 0.000 1.024 720 V CB -0.601 31.086 31.823 -0.226 0.000 0.651 720 V HN 0.523 nan 8.190 nan 0.000 0.449 721 E N 0.692 120.927 120.200 0.057 0.000 2.085 721 E HA -0.225 4.126 4.350 0.003 0.000 0.194 721 E C 2.371 179.009 176.600 0.062 0.000 0.994 721 E CA 1.745 58.169 56.400 0.040 0.000 0.801 721 E CB -0.270 29.430 29.700 0.001 0.000 0.743 721 E HN 0.729 nan 8.360 nan 0.000 0.453 722 S N 0.036 115.771 115.700 0.059 0.000 2.402 722 S HA -0.120 4.352 4.470 0.003 0.000 0.229 722 S C 1.774 176.316 174.600 -0.096 0.000 1.021 722 S CA 0.648 58.824 58.200 -0.040 0.000 0.974 722 S CB -0.331 62.812 63.200 -0.094 0.000 0.800 722 S HN 0.155 nan 8.310 nan 0.000 0.484 723 F N 1.949 121.939 119.950 0.067 0.000 2.293 723 F HA 0.183 4.711 4.527 0.002 0.000 0.297 723 F C 2.867 178.706 175.800 0.065 0.000 1.089 723 F CA 0.890 58.918 58.000 0.045 0.000 1.377 723 F CB -0.355 38.654 39.000 0.015 0.000 1.051 723 F HN 0.236 nan 8.300 nan 0.000 0.511 724 Q N -0.126 119.845 119.800 0.285 0.000 2.050 724 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 724 Q C 2.549 178.584 176.000 0.058 0.000 0.980 724 Q CA 1.489 57.395 55.803 0.173 0.000 0.840 724 Q CB -0.466 28.341 28.738 0.116 0.000 0.898 724 Q HN 0.426 nan 8.270 nan 0.000 0.424 725 A N 1.131 123.960 122.820 0.015 0.000 1.902 725 A HA -0.118 4.204 4.320 0.003 0.000 0.217 725 A C 2.302 179.835 177.584 -0.085 0.000 1.181 725 A CA 1.582 53.594 52.037 -0.042 0.000 0.623 725 A CB -0.735 18.232 19.000 -0.055 0.000 0.818 725 A HN 0.399 nan 8.150 nan 0.000 0.443 726 A N -0.289 122.475 122.820 -0.094 0.000 1.902 726 A HA -0.046 4.275 4.320 0.003 0.000 0.217 726 A C 2.178 179.716 177.584 -0.076 0.000 1.181 726 A CA 1.514 53.474 52.037 -0.128 0.000 0.623 726 A CB -0.594 18.299 19.000 -0.179 0.000 0.818 726 A HN 0.468 nan 8.150 nan 0.000 0.443 727 L N -1.156 120.066 121.223 -0.001 0.000 2.046 727 L HA -0.224 4.118 4.340 0.003 0.000 0.208 727 L C 2.869 179.759 176.870 0.034 0.000 1.077 727 L CA 1.731 56.591 54.840 0.033 0.000 0.747 727 L CB -0.394 41.687 42.059 0.036 0.000 0.896 727 L HN 0.475 nan 8.230 nan 0.000 0.432 728 Q N -0.337 119.461 119.800 -0.003 0.000 2.119 728 Q HA -0.156 4.186 4.340 0.003 0.000 0.201 728 Q C 2.050 178.018 176.000 -0.053 0.000 0.972 728 Q CA 2.246 58.057 55.803 0.012 0.000 0.847 728 Q CB -0.315 28.415 28.738 -0.014 0.000 0.903 728 Q HN 0.337 nan 8.270 nan 0.000 0.433 729 T N 0.602 115.029 114.554 -0.212 0.000 2.708 729 T HA -0.133 4.219 4.350 0.003 0.000 0.266 729 T C 1.580 175.858 174.700 -0.705 0.000 1.037 729 T CA 1.298 63.079 62.100 -0.532 0.000 1.146 729 T CB -0.149 68.319 68.868 -0.666 0.000 0.865 729 T HN 0.285 nan 8.240 nan 0.000 0.435 730 Q N -0.312 119.271 119.800 -0.363 0.000 2.084 730 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 730 Q C 2.063 178.143 176.000 0.132 0.000 0.978 730 Q CA 1.069 56.840 55.803 -0.053 0.000 0.844 730 Q CB -0.383 28.429 28.738 0.123 0.000 0.898 730 Q HN 0.687 nan 8.270 nan 0.000 0.426 731 W N 1.352 122.626 121.300 -0.044 0.000 2.358 731 W HA -0.221 4.440 4.660 0.003 0.000 0.303 731 W C 2.277 178.808 176.519 0.020 0.000 1.208 731 W CA 2.038 59.392 57.345 0.014 0.000 1.274 731 W CB -0.081 29.375 29.460 -0.007 0.000 1.138 731 W HN 0.256 nan 8.180 nan 0.000 0.515 732 S N -0.218 115.488 115.700 0.010 0.000 2.382 732 S HA -0.246 4.226 4.470 0.003 0.000 0.228 732 S C 1.582 176.190 174.600 0.013 0.000 1.027 732 S CA 1.378 59.545 58.200 -0.056 0.000 0.991 732 S CB -1.397 61.766 63.200 -0.061 0.000 0.823 732 S HN 0.313 nan 8.310 nan 0.000 0.469 733 W N 1.350 122.624 121.300 -0.044 0.000 2.358 733 W HA 0.065 4.727 4.660 0.003 0.000 0.303 733 W C 2.503 178.956 176.519 -0.111 0.000 1.208 733 W CA 0.739 58.052 57.345 -0.053 0.000 1.274 733 W CB -1.344 28.108 29.460 -0.014 0.000 1.138 733 W HN 0.414 nan 8.180 nan 0.000 0.515 734 M N 0.144 119.779 119.600 0.059 0.000 2.080 734 M HA -0.169 4.312 4.480 0.003 0.000 0.260 734 M C 2.061 178.220 176.300 -0.235 0.000 1.068 734 M CA 1.801 57.025 55.300 -0.127 0.000 1.109 734 M CB -1.117 31.317 32.600 -0.277 0.000 1.342 734 M HN -0.102 nan 8.290 nan 0.000 0.405 735 L N -0.749 120.261 121.223 -0.355 0.000 2.046 735 L HA -0.243 4.098 4.340 0.003 0.000 0.208 735 L C 2.592 179.396 176.870 -0.110 0.000 1.077 735 L CA 1.736 56.413 54.840 -0.272 0.000 0.747 735 L CB -0.949 40.949 42.059 -0.268 0.000 0.896 735 L HN 0.380 nan 8.230 nan 0.000 0.432 736 Q N 0.388 120.161 119.800 -0.044 0.000 2.096 736 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 736 Q C 2.096 178.079 176.000 -0.028 0.000 0.982 736 Q CA 1.771 57.573 55.803 -0.002 0.000 0.850 736 Q CB -0.332 28.449 28.738 0.072 0.000 0.901 736 Q HN 0.353 nan 8.270 nan 0.000 0.422 737 L N -0.416 120.787 121.223 -0.033 0.000 2.046 737 L HA -0.166 4.176 4.340 0.003 0.000 0.208 737 L C 2.094 178.912 176.870 -0.086 0.000 1.077 737 L CA 1.760 56.569 54.840 -0.052 0.000 0.747 737 L CB -0.849 41.189 42.059 -0.036 0.000 0.896 737 L HN 0.420 nan 8.230 nan 0.000 0.432 738 C N -1.511 117.748 119.300 -0.069 0.000 2.425 738 C HA -0.183 4.278 4.460 0.003 0.000 0.277 738 C C 2.953 177.906 174.990 -0.063 0.000 1.280 738 C CA 0.857 59.868 59.018 -0.012 0.000 1.744 738 C CB -1.626 26.131 27.740 0.029 0.000 1.989 738 C HN 0.753 nan 8.230 nan 0.000 0.491 739 C N -0.397 118.862 119.300 -0.069 0.000 2.432 739 C HA -0.133 4.329 4.460 0.003 0.000 0.277 739 C C 2.910 177.826 174.990 -0.124 0.000 1.249 739 C CA 1.011 59.977 59.018 -0.086 0.000 1.725 739 C CB -1.534 26.173 27.740 -0.055 0.000 2.028 739 C HN 0.743 nan 8.230 nan 0.000 0.477 740 C N 0.635 119.872 119.300 -0.105 0.000 2.413 740 C HA -0.129 4.333 4.460 0.003 0.000 0.276 740 C C 2.518 177.446 174.990 -0.104 0.000 1.248 740 C CA 0.986 59.952 59.018 -0.087 0.000 1.742 740 C CB -1.396 26.321 27.740 -0.039 0.000 2.017 740 C HN 0.574 nan 8.230 nan 0.000 0.481 741 I N 1.429 121.844 120.570 -0.258 0.000 2.179 741 I HA -0.212 3.959 4.170 0.003 0.000 0.242 741 I C 2.677 178.516 176.117 -0.464 0.000 1.088 741 I CA 2.031 63.016 61.300 -0.525 0.000 1.357 741 I CB -0.731 36.715 38.000 -0.922 0.000 1.051 741 I HN 0.542 nan 8.210 nan 0.000 0.409 742 E N 1.798 121.690 120.200 -0.512 0.000 2.338 742 E HA -0.154 4.197 4.350 0.003 0.000 0.197 742 E C 2.060 178.501 176.600 -0.264 0.000 1.007 742 E CA 1.015 57.118 56.400 -0.495 0.000 0.849 742 E CB -0.253 29.172 29.700 -0.458 0.000 0.774 742 E HN 0.471 nan 8.360 nan 0.000 0.506 743 A N 1.735 124.419 122.820 -0.227 0.000 2.019 743 A HA -0.166 4.155 4.320 0.003 0.000 0.219 743 A C 1.739 179.162 177.584 -0.267 0.000 1.164 743 A CA 1.178 53.073 52.037 -0.237 0.000 0.644 743 A CB -0.717 18.116 19.000 -0.279 0.000 0.805 743 A HN 0.349 nan 8.150 nan 0.000 0.449 744 H N -1.071 117.935 119.070 -0.107 0.000 2.551 744 H HA 0.215 4.773 4.556 0.002 0.000 0.266 744 H C 1.118 176.439 175.328 -0.011 0.000 0.964 744 H CA 0.605 56.640 56.048 -0.022 0.000 1.180 744 H CB 0.210 30.011 29.762 0.064 0.000 1.408 744 H HN 0.406 nan 8.280 nan 0.000 0.563 745 L N 0.587 121.816 121.223 0.010 0.000 2.640 745 L HA 0.132 4.473 4.340 0.003 0.000 0.230 745 L C 1.239 178.096 176.870 -0.022 0.000 1.123 745 L CA -0.071 54.767 54.840 -0.003 0.000 0.900 745 L CB -0.008 41.990 42.059 -0.101 0.000 1.146 745 L HN 0.053 nan 8.230 nan 0.000 0.484 746 K N 0.000 120.376 120.400 -0.039 0.000 2.780 746 K HA 0.000 4.322 4.320 0.003 0.000 0.191 746 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 746 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 746 K HN 0.000 nan 8.250 nan 0.000 0.543