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 2oni_1_A DATA FIRST_RESID 569 DATA SEQUENCE LYFQGSREFK QKYDYFRKKL KKPADIPNRF EXKLHRNNIF EESYRRIXSV DATA SEQUENCE KRPDVLKARL WIEFEXEKGL DYGGVAREWF FLLSKEXFNP YYGLFEYSAT DATA SEQUENCE DNYTLQINPN SGLCNEDHLS YFTFIGRVAG LAVFHGKLLD GFFIRPFYKX DATA SEQUENCE XLGKQITLND XESVDSEYYN SLKWILENDP TELDLXFCID EENFGQTYQV DATA SEQUENCE DLKPNGSEIX VTNENKREYI DLVIQWRFVN RVQKQXNAFL EGFTELLPID DATA SEQUENCE LIKIFDENEL ELLXCGLGDV DVNDWRQHSI YKNGYCPNHP VIQWFWKAVL DATA SEQUENCE LXDAEKRIRL LQFVTGTSRV PXNGFAELYG SNGPQLFTIE QWGSPEKLPR DATA SEQUENCE AHTCFNRLDL PPYETFEDLR EKLLXAVE 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 569 L HA 0.000 nan 4.340 nan 0.000 0.249 569 L C 0.000 176.632 176.870 -0.397 0.000 1.165 569 L CA 0.000 54.683 54.840 -0.262 0.000 0.813 569 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 570 Y N 0.990 121.298 120.300 0.014 0.000 2.607 570 Y HA 0.614 5.164 4.550 0.001 0.000 0.276 570 Y C 0.704 176.501 175.900 -0.171 0.000 1.117 570 Y CA 0.186 58.256 58.100 -0.050 0.000 1.273 570 Y CB 0.908 39.400 38.460 0.052 0.000 1.282 570 Y HN 0.524 nan 8.280 nan 0.000 0.514 571 F N 1.081 121.086 119.950 0.092 0.000 2.710 571 F HA 0.220 4.748 4.527 0.000 0.000 0.345 571 F C -0.209 175.591 175.800 0.001 0.000 1.362 571 F CA -1.242 56.766 58.000 0.013 0.000 1.175 571 F CB 0.297 39.297 39.000 -0.001 0.000 1.561 571 F HN -0.288 nan 8.300 nan 0.000 0.593 572 Q N -0.293 119.565 119.800 0.098 0.000 2.361 572 Q HA 0.430 4.771 4.340 0.001 0.000 0.276 572 Q C 0.998 177.054 176.000 0.093 0.000 1.022 572 Q CA 0.144 55.990 55.803 0.072 0.000 0.898 572 Q CB 0.928 29.675 28.738 0.016 0.000 1.246 572 Q HN 1.418 nan 8.270 nan 0.000 0.410 573 G N 0.964 109.822 108.800 0.095 0.000 2.176 573 G HA2 -0.355 3.605 3.960 0.001 0.000 0.252 573 G HA3 -0.355 3.605 3.960 0.001 0.000 0.252 573 G C 0.826 175.825 174.900 0.164 0.000 1.024 573 G CA 1.024 46.191 45.100 0.112 0.000 0.755 573 G HN 1.929 nan 8.290 nan 0.000 0.507 574 S N -0.539 115.259 115.700 0.164 0.000 2.399 574 S HA -0.098 4.373 4.470 0.001 0.000 0.231 574 S C 2.108 176.816 174.600 0.181 0.000 1.022 574 S CA 1.443 59.755 58.200 0.187 0.000 0.983 574 S CB -0.186 63.081 63.200 0.111 0.000 0.803 574 S HN 0.740 nan 8.310 nan 0.000 0.480 575 R N 1.277 121.853 120.500 0.126 0.000 2.073 575 R HA -0.122 4.219 4.340 0.001 0.000 0.234 575 R C 2.084 178.454 176.300 0.117 0.000 1.134 575 R CA 1.891 58.051 56.100 0.100 0.000 0.952 575 R CB -0.291 30.051 30.300 0.069 0.000 0.850 575 R HN 0.425 nan 8.270 nan 0.000 0.433 576 E N -0.047 120.230 120.200 0.129 0.000 2.072 576 E HA -0.166 4.184 4.350 0.001 0.000 0.191 576 E C 1.526 178.235 176.600 0.182 0.000 0.985 576 E CA 1.283 57.755 56.400 0.121 0.000 0.801 576 E CB -0.415 29.348 29.700 0.105 0.000 0.750 576 E HN 0.310 nan 8.360 nan 0.000 0.452 577 F N 1.858 121.885 119.950 0.128 0.000 2.091 577 F HA -0.272 4.255 4.527 0.000 0.000 0.299 577 F C 2.103 178.044 175.800 0.235 0.000 1.103 577 F CA 1.871 59.991 58.000 0.200 0.000 1.228 577 F CB -0.034 39.063 39.000 0.162 0.000 0.984 577 F HN -0.109 nan 8.300 nan 0.000 0.477 578 K N -0.122 120.374 120.400 0.159 0.000 2.062 578 K HA -0.186 4.135 4.320 0.001 0.000 0.205 578 K C 2.144 178.799 176.600 0.092 0.000 1.051 578 K CA 1.420 57.752 56.287 0.075 0.000 0.941 578 K CB -0.241 32.321 32.500 0.104 0.000 0.719 578 K HN 0.408 nan 8.250 nan 0.000 0.440 579 Q N 0.611 120.458 119.800 0.080 0.000 2.077 579 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 579 Q C 2.031 178.062 176.000 0.051 0.000 0.989 579 Q CA 2.115 57.956 55.803 0.063 0.000 0.853 579 Q CB -0.035 28.724 28.738 0.035 0.000 0.907 579 Q HN 0.278 nan 8.270 nan 0.000 0.418 580 K N -0.458 119.940 120.400 -0.003 0.000 2.057 580 K HA -0.196 4.125 4.320 0.001 0.000 0.207 580 K C 1.977 178.597 176.600 0.033 0.000 1.049 580 K CA 1.330 57.554 56.287 -0.105 0.000 0.931 580 K CB -0.286 32.037 32.500 -0.296 0.000 0.714 580 K HN 0.217 nan 8.250 nan 0.000 0.440 581 Y N 2.727 123.005 120.300 -0.037 0.000 2.114 581 Y HA -0.284 4.267 4.550 0.000 0.000 0.284 581 Y C 1.763 177.755 175.900 0.153 0.000 1.143 581 Y CA 1.769 59.912 58.100 0.071 0.000 1.135 581 Y CB -0.134 38.188 38.460 -0.229 0.000 0.980 581 Y HN 0.099 nan 8.280 nan 0.000 0.499 582 D N -0.813 119.715 120.400 0.212 0.000 2.104 582 D HA -0.272 4.368 4.640 0.001 0.000 0.194 582 D C 1.951 178.288 176.300 0.062 0.000 0.994 582 D CA 1.905 55.974 54.000 0.116 0.000 0.830 582 D CB -1.034 39.843 40.800 0.128 0.000 0.959 582 D HN 0.502 nan 8.370 nan 0.000 0.452 583 Y N 0.575 120.866 120.300 -0.015 0.000 2.097 583 Y HA -0.285 4.267 4.550 0.002 0.000 0.282 583 Y C 2.272 178.156 175.900 -0.026 0.000 1.152 583 Y CA 1.490 59.571 58.100 -0.031 0.000 1.136 583 Y CB -0.621 37.813 38.460 -0.043 0.000 0.975 583 Y HN -0.089 nan 8.280 nan 0.000 0.498 584 F N 1.208 121.135 119.950 -0.038 0.000 2.063 584 F HA -0.289 4.239 4.527 0.001 0.000 0.298 584 F C 2.419 178.076 175.800 -0.239 0.000 1.109 584 F CA 2.234 60.160 58.000 -0.123 0.000 1.212 584 F CB -0.528 38.467 39.000 -0.008 0.000 0.973 584 F HN -0.031 nan 8.300 nan 0.000 0.480 585 R N -0.113 120.172 120.500 -0.358 0.000 2.115 585 R HA -0.106 4.234 4.340 0.001 0.000 0.226 585 R C 2.325 178.396 176.300 -0.381 0.000 1.100 585 R CA 1.292 57.098 56.100 -0.490 0.000 0.980 585 R CB -0.393 29.654 30.300 -0.421 0.000 0.875 585 R HN 0.160 nan 8.270 nan 0.000 0.445 586 K N 0.603 120.825 120.400 -0.295 0.000 2.147 586 K HA -0.047 4.274 4.320 0.001 0.000 0.205 586 K C 1.960 178.373 176.600 -0.311 0.000 1.049 586 K CA 1.004 57.133 56.287 -0.263 0.000 0.936 586 K CB -0.071 32.294 32.500 -0.226 0.000 0.722 586 K HN 0.175 nan 8.250 nan 0.000 0.446 587 K N -0.017 120.141 120.400 -0.403 0.000 2.305 587 K HA 0.180 4.501 4.320 0.001 0.000 0.199 587 K C 0.870 177.289 176.600 -0.302 0.000 1.047 587 K CA 0.192 56.262 56.287 -0.362 0.000 0.976 587 K CB -0.215 32.041 32.500 -0.407 0.000 0.765 587 K HN 0.270 nan 8.250 nan 0.000 0.474 588 L N 2.378 123.358 121.223 -0.404 0.000 2.455 588 L HA 0.038 4.378 4.340 0.001 0.000 0.272 588 L C 0.519 177.263 176.870 -0.210 0.000 1.174 588 L CA 0.061 54.692 54.840 -0.349 0.000 0.869 588 L CB 0.359 42.064 42.059 -0.589 0.000 1.130 588 L HN 0.015 nan 8.230 nan 0.000 0.474 589 K N 2.550 122.907 120.400 -0.071 0.000 2.244 589 K HA 0.707 5.027 4.320 0.001 0.000 0.260 589 K C -0.213 176.439 176.600 0.088 0.000 0.951 589 K CA -0.619 55.651 56.287 -0.028 0.000 0.826 589 K CB 1.318 33.796 32.500 -0.036 0.000 1.108 589 K HN 0.554 nan 8.250 nan 0.000 0.433 590 K N 3.621 124.061 120.400 0.067 0.000 2.268 590 K HA 0.577 4.897 4.320 0.001 0.000 0.276 590 K C -2.230 174.398 176.600 0.047 0.000 1.080 590 K CA -1.591 54.775 56.287 0.130 0.000 0.910 590 K CB -0.064 32.503 32.500 0.112 0.000 1.163 590 K HN 0.710 nan 8.250 nan 0.000 0.465 591 P HA 0.262 nan 4.420 nan 0.000 0.268 591 P C 0.374 177.674 177.300 -0.000 0.000 1.205 591 P CA -0.125 62.972 63.100 -0.004 0.000 0.771 591 P CB 1.553 33.237 31.700 -0.027 0.000 0.858 592 A N 1.546 124.362 122.820 -0.007 0.000 2.307 592 A HA 0.031 4.351 4.320 0.001 0.000 0.218 592 A C 1.197 178.772 177.584 -0.014 0.000 1.228 592 A CA 0.280 52.312 52.037 -0.008 0.000 0.857 592 A CB -0.499 18.494 19.000 -0.010 0.000 0.897 592 A HN 0.395 nan 8.150 nan 0.000 0.495 593 D N 0.378 120.768 120.400 -0.017 0.000 2.319 593 D HA 0.194 4.835 4.640 0.001 0.000 0.230 593 D C 0.452 176.739 176.300 -0.023 0.000 1.094 593 D CA 0.336 54.323 54.000 -0.022 0.000 0.856 593 D CB -0.014 40.771 40.800 -0.025 0.000 0.915 593 D HN 0.699 nan 8.370 nan 0.000 0.517 594 I N -3.734 116.825 120.570 -0.020 0.000 3.239 594 I HA 0.613 4.783 4.170 0.001 0.000 0.314 594 I C -2.450 173.657 176.117 -0.017 0.000 1.126 594 I CA -2.439 58.850 61.300 -0.017 0.000 0.973 594 I CB 1.012 39.003 38.000 -0.016 0.000 1.252 594 I HN -0.399 nan 8.210 nan 0.000 0.463 595 P HA 0.293 nan 4.420 nan 0.000 0.272 595 P C -0.032 177.246 177.300 -0.037 0.000 1.240 595 P CA -0.454 62.625 63.100 -0.035 0.000 0.791 595 P CB 0.446 32.124 31.700 -0.037 0.000 0.978 596 N N 0.481 119.134 118.700 -0.079 0.000 2.223 596 N HA -0.081 4.660 4.740 0.001 0.000 0.185 596 N C 0.253 175.708 175.510 -0.091 0.000 1.016 596 N CA 1.162 54.157 53.050 -0.091 0.000 0.863 596 N CB 0.124 38.520 38.487 -0.152 0.000 0.983 596 N HN 0.417 nan 8.380 nan 0.000 0.429 597 R N -0.708 119.716 120.500 -0.127 0.000 2.725 597 R HA 0.313 4.653 4.340 0.001 0.000 0.277 597 R C -1.490 174.804 176.300 -0.010 0.000 0.987 597 R CA -0.696 55.336 56.100 -0.113 0.000 0.901 597 R CB 1.715 31.772 30.300 -0.405 0.000 1.207 597 R HN -0.087 nan 8.270 nan 0.000 0.463 598 F N 2.240 122.147 119.950 -0.071 0.000 2.411 598 F HA 0.355 4.882 4.527 0.001 0.000 0.352 598 F C -0.080 175.666 175.800 -0.090 0.000 1.123 598 F CA -0.245 57.703 58.000 -0.086 0.000 1.044 598 F CB 0.980 39.936 39.000 -0.074 0.000 1.135 598 F HN 0.449 nan 8.300 nan 0.000 0.461 602 L N 2.156 123.237 121.223 -0.237 0.000 2.376 602 L HA 0.548 4.888 4.340 0.001 0.000 0.258 602 L C -0.967 175.877 176.870 -0.043 0.000 1.013 602 L CA -1.298 53.478 54.840 -0.106 0.000 0.822 602 L CB 2.391 44.487 42.059 0.062 0.000 1.388 602 L HN 0.663 nan 8.230 nan 0.000 0.413 603 H N 0.144 119.382 119.070 0.281 0.000 2.476 603 H HA 0.382 4.938 4.556 0.001 0.000 0.328 603 H C 0.272 175.771 175.328 0.286 0.000 1.073 603 H CA -0.739 55.468 56.048 0.265 0.000 1.229 603 H CB 1.750 31.607 29.762 0.158 0.000 1.432 603 H HN 0.395 nan 8.280 nan 0.000 0.477 604 R N 1.941 122.613 120.500 0.286 0.000 2.113 604 R HA -0.206 4.135 4.340 0.001 0.000 0.244 604 R C 1.507 177.881 176.300 0.123 0.000 1.142 604 R CA 1.801 57.929 56.100 0.047 0.000 0.953 604 R CB -0.213 29.981 30.300 -0.176 0.000 0.860 604 R HN 0.776 nan 8.270 nan 0.000 0.438 605 N N 0.103 118.885 118.700 0.137 0.000 2.573 605 N HA -0.141 4.599 4.740 0.001 0.000 0.187 605 N C 0.585 176.184 175.510 0.149 0.000 1.107 605 N CA 0.881 53.997 53.050 0.110 0.000 0.918 605 N CB -0.059 38.471 38.487 0.072 0.000 0.966 605 N HN 0.105 nan 8.380 nan 0.000 0.448 606 N N 0.246 119.076 118.700 0.217 0.000 2.451 606 N HA 0.207 4.948 4.740 0.001 0.000 0.271 606 N C 0.610 176.280 175.510 0.268 0.000 1.410 606 N CA -0.369 52.815 53.050 0.223 0.000 0.884 606 N CB 0.084 38.695 38.487 0.206 0.000 1.332 606 N HN 0.196 nan 8.380 nan 0.000 0.498 607 I N -0.269 120.476 120.570 0.291 0.000 2.315 607 I HA -0.176 3.995 4.170 0.001 0.000 0.248 607 I C 1.577 177.921 176.117 0.379 0.000 1.117 607 I CA 0.914 62.428 61.300 0.356 0.000 1.404 607 I CB -0.053 38.154 38.000 0.346 0.000 1.071 607 I HN 0.097 nan 8.210 nan 0.000 0.419 608 F N 2.151 122.172 119.950 0.117 0.000 2.060 608 F HA -0.187 4.340 4.527 0.001 0.000 0.295 608 F C 2.513 178.359 175.800 0.078 0.000 1.120 608 F CA 1.704 59.732 58.000 0.047 0.000 1.205 608 F CB -0.740 38.140 39.000 -0.200 0.000 0.986 608 F HN 0.077 nan 8.300 nan 0.000 0.470 609 E N 0.519 120.724 120.200 0.009 0.000 2.072 609 E HA -0.188 4.163 4.350 0.001 0.000 0.191 609 E C 2.148 178.781 176.600 0.055 0.000 0.985 609 E CA 1.339 57.694 56.400 -0.075 0.000 0.801 609 E CB -0.493 29.185 29.700 -0.037 0.000 0.750 609 E HN 0.601 nan 8.360 nan 0.000 0.452 610 E N 0.622 120.902 120.200 0.133 0.000 2.077 610 E HA -0.099 4.252 4.350 0.001 0.000 0.193 610 E C 2.185 178.869 176.600 0.140 0.000 0.989 610 E CA 1.160 57.643 56.400 0.138 0.000 0.800 610 E CB 0.008 29.819 29.700 0.185 0.000 0.746 610 E HN 0.047 nan 8.360 nan 0.000 0.452 611 S N 0.327 116.182 115.700 0.259 0.000 2.383 611 S HA -0.167 4.303 4.470 0.001 0.000 0.227 611 S C 1.684 176.320 174.600 0.060 0.000 1.026 611 S CA 0.873 59.304 58.200 0.384 0.000 0.981 611 S CB -0.353 63.318 63.200 0.786 0.000 0.818 611 S HN 0.358 nan 8.310 nan 0.000 0.472 612 Y N 3.328 123.275 120.300 -0.588 0.000 2.081 612 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 612 Y C 2.334 177.889 175.900 -0.576 0.000 1.163 612 Y CA 1.655 58.966 58.100 -1.314 0.000 1.135 612 Y CB -0.260 37.557 38.460 -1.072 0.000 0.970 612 Y HN 0.036 nan 8.280 nan 0.000 0.498 613 R N 0.087 120.368 120.500 -0.365 0.000 2.091 613 R HA -0.181 4.160 4.340 0.001 0.000 0.238 613 R C 2.318 178.489 176.300 -0.216 0.000 1.136 613 R CA 1.736 57.647 56.100 -0.315 0.000 0.959 613 R CB -0.790 29.451 30.300 -0.099 0.000 0.856 613 R HN 0.299 nan 8.270 nan 0.000 0.437 614 R N 1.036 121.484 120.500 -0.086 0.000 2.066 614 R HA 0.031 4.372 4.340 0.001 0.000 0.232 614 R C 1.246 177.611 176.300 0.107 0.000 1.131 614 R CA 0.968 57.074 56.100 0.011 0.000 0.955 614 R CB -0.391 29.933 30.300 0.039 0.000 0.851 614 R HN 0.009 nan 8.270 nan 0.000 0.432 618 V N 2.791 122.712 119.914 0.012 0.000 2.508 618 V HA 0.855 4.976 4.120 0.001 0.000 0.281 618 V C 0.988 177.074 176.094 -0.013 0.000 1.041 618 V CA 0.765 63.083 62.300 0.029 0.000 1.016 618 V CB 0.696 32.574 31.823 0.092 0.000 0.984 618 V HN 0.695 nan 8.190 nan 0.000 0.478 619 K N 5.107 125.499 120.400 -0.013 0.000 2.323 619 K HA 0.328 4.649 4.320 0.001 0.000 0.197 619 K C 1.430 178.013 176.600 -0.028 0.000 1.043 619 K CA 0.735 57.008 56.287 -0.023 0.000 0.997 619 K CB 0.028 32.515 32.500 -0.020 0.000 0.807 619 K HN 0.770 nan 8.250 nan 0.000 0.497 620 R N 1.514 121.996 120.500 -0.030 0.000 2.272 620 R HA 0.184 4.524 4.340 0.001 0.000 0.323 620 R C -2.076 174.183 176.300 -0.069 0.000 1.002 620 R CA -1.947 54.127 56.100 -0.043 0.000 0.900 620 R CB 1.331 31.611 30.300 -0.033 0.000 1.151 620 R HN 0.096 nan 8.270 nan 0.000 0.507 621 P HA -0.116 nan 4.420 nan 0.000 0.223 621 P C 0.072 177.262 177.300 -0.182 0.000 1.151 621 P CA 0.793 63.812 63.100 -0.135 0.000 0.787 621 P CB 0.425 32.051 31.700 -0.123 0.000 0.788 622 D N 0.193 120.502 120.400 -0.151 0.000 2.265 622 D HA -0.117 4.523 4.640 0.001 0.000 0.208 622 D C 1.971 178.179 176.300 -0.153 0.000 0.977 622 D CA 1.040 54.938 54.000 -0.171 0.000 0.871 622 D CB -0.534 40.196 40.800 -0.116 0.000 0.925 622 D HN 0.161 nan 8.370 nan 0.000 0.485 623 V N -1.371 118.478 119.914 -0.110 0.000 2.548 623 V HA -0.130 3.990 4.120 0.001 0.000 0.249 623 V C 2.269 178.302 176.094 -0.102 0.000 1.055 623 V CA 0.888 63.163 62.300 -0.042 0.000 1.065 623 V CB -0.913 30.940 31.823 0.051 0.000 0.681 623 V HN 0.114 nan 8.190 nan 0.000 0.462 624 L N -0.115 120.908 121.223 -0.334 0.000 2.351 624 L HA -0.129 4.212 4.340 0.001 0.000 0.220 624 L C 2.498 179.232 176.870 -0.227 0.000 1.127 624 L CA 1.716 56.227 54.840 -0.548 0.000 0.786 624 L CB -0.662 41.078 42.059 -0.532 0.000 0.914 624 L HN 0.360 nan 8.230 nan 0.000 0.443 625 K N 0.006 120.256 120.400 -0.249 0.000 2.404 625 K HA 0.230 4.551 4.320 0.001 0.000 0.194 625 K C 0.810 177.472 176.600 0.102 0.000 1.023 625 K CA -0.173 55.916 56.287 -0.330 0.000 1.094 625 K CB 0.276 32.324 32.500 -0.753 0.000 0.841 625 K HN 0.192 nan 8.250 nan 0.000 0.523 626 A N 1.704 124.596 122.820 0.121 0.000 2.366 626 A HA 0.179 4.500 4.320 0.001 0.000 0.249 626 A C 0.023 177.774 177.584 0.278 0.000 1.084 626 A CA -0.376 51.765 52.037 0.174 0.000 0.794 626 A CB 0.211 19.288 19.000 0.128 0.000 1.034 626 A HN 0.283 nan 8.150 nan 0.000 0.491 627 R N 0.322 120.958 120.500 0.227 0.000 2.486 627 R HA 0.111 4.451 4.340 0.001 0.000 0.303 627 R C -0.780 175.643 176.300 0.206 0.000 0.958 627 R CA 0.136 56.379 56.100 0.238 0.000 1.077 627 R CB -0.611 29.810 30.300 0.202 0.000 0.921 627 R HN 0.454 nan 8.270 nan 0.000 0.406 628 L N 5.715 127.017 121.223 0.131 0.000 2.410 628 L HA 0.126 4.466 4.340 0.001 0.000 0.273 628 L C -0.293 176.655 176.870 0.131 0.000 1.152 628 L CA 0.652 55.532 54.840 0.067 0.000 0.855 628 L CB 0.556 42.554 42.059 -0.101 0.000 1.129 628 L HN 0.646 nan 8.230 nan 0.000 0.463 629 W N 7.409 128.596 121.300 -0.187 0.000 2.319 629 W HA 0.412 5.073 4.660 0.001 0.000 0.288 629 W C -1.197 175.197 176.519 -0.209 0.000 0.959 629 W CA -0.658 56.508 57.345 -0.297 0.000 1.784 629 W CB 0.941 30.155 29.460 -0.410 0.000 1.848 629 W HN 0.334 nan 8.180 nan 0.000 0.408 630 I N 3.511 123.999 120.570 -0.136 0.000 2.359 630 I HA 0.212 4.383 4.170 0.001 0.000 0.294 630 I C 0.103 176.040 176.117 -0.299 0.000 0.987 630 I CA -0.124 60.977 61.300 -0.332 0.000 1.225 630 I CB 1.573 39.241 38.000 -0.553 0.000 1.366 630 I HN 0.119 nan 8.210 nan 0.000 0.466 631 E N 5.788 125.783 120.200 -0.342 0.000 2.248 631 E HA 0.464 4.815 4.350 0.001 0.000 0.267 631 E C -1.428 174.958 176.600 -0.358 0.000 0.877 631 E CA -0.684 55.552 56.400 -0.272 0.000 0.759 631 E CB 2.494 32.140 29.700 -0.090 0.000 1.182 631 E HN 0.311 nan 8.360 nan 0.000 0.418 632 F N 1.818 121.746 119.950 -0.036 0.000 2.420 632 F HA 0.236 4.764 4.527 0.001 0.000 0.342 632 F C 0.755 176.541 175.800 -0.022 0.000 1.113 632 F CA -0.473 57.516 58.000 -0.019 0.000 1.059 632 F CB 1.125 40.143 39.000 0.030 0.000 1.128 632 F HN 0.511 nan 8.300 nan 0.000 0.475 636 K N 1.230 121.607 120.400 -0.038 0.000 2.391 636 K HA 0.312 4.632 4.320 0.001 0.000 0.197 636 K C 1.267 177.791 176.600 -0.126 0.000 1.087 636 K CA 0.724 56.976 56.287 -0.058 0.000 1.012 636 K CB 0.745 33.259 32.500 0.023 0.000 0.925 636 K HN 0.571 nan 8.250 nan 0.000 0.547 637 G N 1.127 109.863 108.800 -0.105 0.000 3.440 637 G HA2 0.452 4.413 3.960 0.001 0.000 0.263 637 G HA3 0.452 4.413 3.960 0.001 0.000 0.263 637 G C 0.227 175.041 174.900 -0.143 0.000 1.236 637 G CA -0.178 44.863 45.100 -0.098 0.000 0.927 637 G HN 0.333 nan 8.290 nan 0.000 0.530 638 L N -1.151 119.918 121.223 -0.257 0.000 2.304 638 L HA 0.606 4.946 4.340 0.001 0.000 0.268 638 L C 0.620 177.266 176.870 -0.374 0.000 1.010 638 L CA -0.998 53.686 54.840 -0.260 0.000 0.813 638 L CB 0.954 42.879 42.059 -0.225 0.000 1.315 638 L HN 0.106 nan 8.230 nan 0.000 0.445 639 D N -1.117 119.140 120.400 -0.238 0.000 2.390 639 D HA 0.144 4.784 4.640 0.001 0.000 0.249 639 D C 0.374 176.512 176.300 -0.271 0.000 1.144 639 D CA 0.063 53.950 54.000 -0.189 0.000 0.880 639 D CB 0.142 40.906 40.800 -0.060 0.000 1.182 639 D HN 0.540 nan 8.370 nan 0.000 0.451 640 Y N 1.753 121.947 120.300 -0.177 0.000 2.242 640 Y HA 0.075 4.626 4.550 0.001 0.000 0.291 640 Y C 2.964 178.820 175.900 -0.072 0.000 1.137 640 Y CA 1.812 59.770 58.100 -0.236 0.000 1.181 640 Y CB -0.198 37.998 38.460 -0.441 0.000 0.989 640 Y HN 0.617 nan 8.280 nan 0.000 0.527 641 G N -0.515 108.362 108.800 0.128 0.000 2.421 641 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 641 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 641 G C 2.078 177.058 174.900 0.133 0.000 1.171 641 G CA 0.934 46.122 45.100 0.146 0.000 0.775 641 G HN 0.509 nan 8.290 nan 0.000 0.543 642 G N 0.269 109.113 108.800 0.072 0.000 2.440 642 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 642 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 642 G C 1.764 176.717 174.900 0.089 0.000 1.154 642 G CA 1.358 46.494 45.100 0.060 0.000 0.767 642 G HN 0.354 nan 8.290 nan 0.000 0.552 643 V N 1.361 121.304 119.914 0.048 0.000 2.379 643 V HA -0.032 4.089 4.120 0.001 0.000 0.245 643 V C 3.299 179.523 176.094 0.217 0.000 1.044 643 V CA 1.731 64.091 62.300 0.101 0.000 1.036 643 V CB -0.823 30.969 31.823 -0.052 0.000 0.664 643 V HN 0.467 nan 8.190 nan 0.000 0.453 644 A N 0.395 123.334 122.820 0.198 0.000 1.917 644 A HA -0.311 4.010 4.320 0.001 0.000 0.219 644 A C 2.410 180.329 177.584 0.559 0.000 1.182 644 A CA 2.375 54.609 52.037 0.328 0.000 0.633 644 A CB -0.628 18.562 19.000 0.317 0.000 0.819 644 A HN 0.505 nan 8.150 nan 0.000 0.448 645 R N -0.404 120.353 120.500 0.428 0.000 2.096 645 R HA -0.164 4.177 4.340 0.001 0.000 0.235 645 R C 2.192 178.729 176.300 0.394 0.000 1.127 645 R CA 1.703 58.047 56.100 0.406 0.000 0.968 645 R CB -0.281 30.157 30.300 0.230 0.000 0.861 645 R HN 0.730 nan 8.270 nan 0.000 0.440 646 E N -0.543 119.863 120.200 0.343 0.000 2.051 646 E HA -0.242 4.109 4.350 0.001 0.000 0.192 646 E C 1.612 178.529 176.600 0.529 0.000 0.991 646 E CA 1.446 58.065 56.400 0.365 0.000 0.799 646 E CB -0.306 29.584 29.700 0.315 0.000 0.748 646 E HN 0.486 nan 8.360 nan 0.000 0.449 647 W N 0.450 121.977 121.300 0.379 0.000 2.335 647 W HA -0.232 4.428 4.660 0.001 0.000 0.311 647 W C 1.729 178.364 176.519 0.194 0.000 1.213 647 W CA 1.719 59.253 57.345 0.315 0.000 1.274 647 W CB -0.658 28.827 29.460 0.041 0.000 1.148 647 W HN 0.070 nan 8.180 nan 0.000 0.498 648 F N -0.412 119.638 119.950 0.167 0.000 2.126 648 F HA -0.174 4.354 4.527 0.001 0.000 0.299 648 F C 2.351 178.114 175.800 -0.062 0.000 1.096 648 F CA 2.083 60.018 58.000 -0.109 0.000 1.255 648 F CB -1.581 37.484 39.000 0.108 0.000 0.997 648 F HN -0.031 nan 8.300 nan 0.000 0.479 649 F N 0.393 120.426 119.950 0.138 0.000 2.075 649 F HA -0.191 4.336 4.527 0.001 0.000 0.297 649 F C 2.075 177.864 175.800 -0.020 0.000 1.113 649 F CA 1.654 59.686 58.000 0.053 0.000 1.218 649 F CB -0.587 38.460 39.000 0.079 0.000 0.984 649 F HN -0.155 nan 8.300 nan 0.000 0.472 650 L N -0.233 121.060 121.223 0.117 0.000 2.017 650 L HA -0.202 4.138 4.340 0.001 0.000 0.208 650 L C 2.446 179.203 176.870 -0.189 0.000 1.073 650 L CA 1.179 55.989 54.840 -0.050 0.000 0.745 650 L CB -0.832 41.291 42.059 0.106 0.000 0.894 650 L HN 0.321 nan 8.230 nan 0.000 0.432 651 L N -0.750 120.316 121.223 -0.261 0.000 2.056 651 L HA -0.141 4.199 4.340 0.001 0.000 0.207 651 L C 2.604 179.182 176.870 -0.488 0.000 1.078 651 L CA 1.596 56.206 54.840 -0.383 0.000 0.749 651 L CB -0.430 41.242 42.059 -0.646 0.000 0.901 651 L HN 0.070 nan 8.230 nan 0.000 0.433 652 S N -0.096 115.335 115.700 -0.449 0.000 2.368 652 S HA -0.292 4.179 4.470 0.001 0.000 0.226 652 S C 1.945 176.267 174.600 -0.464 0.000 1.044 652 S CA 1.911 59.811 58.200 -0.500 0.000 1.062 652 S CB -0.406 62.683 63.200 -0.185 0.000 0.931 652 S HN 0.457 nan 8.310 nan 0.000 0.440 653 K N 0.568 120.733 120.400 -0.391 0.000 2.152 653 K HA -0.061 4.260 4.320 0.001 0.000 0.206 653 K C 0.792 177.256 176.600 -0.226 0.000 1.048 653 K CA 0.799 56.901 56.287 -0.307 0.000 0.933 653 K CB 0.011 32.274 32.500 -0.395 0.000 0.721 653 K HN 0.328 nan 8.250 nan 0.000 0.447 657 N N 4.062 122.818 118.700 0.093 0.000 2.442 657 N HA 0.221 4.961 4.740 0.001 0.000 0.265 657 N C -1.933 173.659 175.510 0.137 0.000 1.138 657 N CA -1.679 51.434 53.050 0.106 0.000 0.956 657 N CB 1.562 40.144 38.487 0.158 0.000 1.067 657 N HN -0.097 nan 8.380 nan 0.000 0.474 658 P HA -0.077 nan 4.420 nan 0.000 0.231 658 P C 0.733 178.068 177.300 0.058 0.000 1.158 658 P CA 0.603 63.722 63.100 0.032 0.000 0.763 658 P CB -0.115 31.553 31.700 -0.053 0.000 0.805 659 Y N -0.417 119.816 120.300 -0.111 0.000 2.256 659 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 659 Y C 1.478 177.210 175.900 -0.279 0.000 1.155 659 Y CA 1.630 59.580 58.100 -0.250 0.000 1.203 659 Y CB -0.820 37.378 38.460 -0.436 0.000 0.980 659 Y HN -0.018 nan 8.280 nan 0.000 0.530 660 Y N -0.127 120.195 120.300 0.038 0.000 2.583 660 Y HA 0.163 4.714 4.550 0.001 0.000 0.293 660 Y C 2.170 178.015 175.900 -0.092 0.000 1.157 660 Y CA 0.660 58.735 58.100 -0.040 0.000 1.315 660 Y CB -0.518 38.044 38.460 0.170 0.000 1.021 660 Y HN 0.233 nan 8.280 nan 0.000 0.536 661 G N -0.056 108.772 108.800 0.046 0.000 2.168 661 G HA2 -0.315 3.646 3.960 0.001 0.000 0.263 661 G HA3 -0.315 3.646 3.960 0.001 0.000 0.263 661 G C 0.855 175.800 174.900 0.075 0.000 0.977 661 G CA 0.821 45.951 45.100 0.050 0.000 0.659 661 G HN 0.455 nan 8.290 nan 0.000 0.533 662 L N -2.075 119.203 121.223 0.091 0.000 2.221 662 L HA 0.462 4.802 4.340 0.001 0.000 0.202 662 L C 1.203 178.008 176.870 -0.107 0.000 1.074 662 L CA 0.430 55.257 54.840 -0.021 0.000 0.795 662 L CB -0.004 41.916 42.059 -0.232 0.000 0.960 662 L HN 0.156 nan 8.230 nan 0.000 0.458 663 F N -0.153 119.921 119.950 0.206 0.000 2.556 663 F HA 0.408 4.935 4.527 0.000 0.000 0.327 663 F C 0.131 175.930 175.800 -0.002 0.000 1.059 663 F CA -0.899 57.185 58.000 0.140 0.000 0.953 663 F CB 1.587 40.693 39.000 0.177 0.000 1.227 663 F HN -0.067 nan 8.300 nan 0.000 0.478 664 E N 0.194 120.460 120.200 0.110 0.000 2.367 664 E HA 0.392 4.743 4.350 0.001 0.000 0.273 664 E C -1.949 174.595 176.600 -0.094 0.000 0.903 664 E CA -1.008 55.366 56.400 -0.044 0.000 0.764 664 E CB 1.486 31.182 29.700 -0.006 0.000 1.252 664 E HN 0.408 nan 8.360 nan 0.000 0.446 665 Y N 1.307 121.651 120.300 0.074 0.000 2.610 665 Y HA -0.035 4.515 4.550 0.001 0.000 0.332 665 Y C 1.958 177.876 175.900 0.030 0.000 1.201 665 Y CA 0.732 58.857 58.100 0.042 0.000 1.465 665 Y CB 1.086 39.563 38.460 0.028 0.000 1.283 665 Y HN 0.741 nan 8.280 nan 0.000 0.563 666 S N 1.020 116.830 115.700 0.183 0.000 2.474 666 S HA 0.352 4.822 4.470 0.001 0.000 0.235 666 S C 0.576 175.232 174.600 0.092 0.000 0.997 666 S CA 0.343 58.613 58.200 0.116 0.000 0.949 666 S CB -0.166 63.100 63.200 0.111 0.000 0.766 666 S HN 0.795 nan 8.310 nan 0.000 0.517 667 A N 0.393 123.269 122.820 0.094 0.000 2.586 667 A HA 0.575 4.896 4.320 0.001 0.000 0.291 667 A C 0.832 178.444 177.584 0.047 0.000 1.062 667 A CA -0.192 51.880 52.037 0.058 0.000 0.666 667 A CB -0.200 18.825 19.000 0.042 0.000 1.281 667 A HN 0.257 nan 8.150 nan 0.000 0.421 668 T N -1.563 113.006 114.554 0.024 0.000 2.788 668 T HA -0.123 4.228 4.350 0.001 0.000 0.268 668 T C 0.813 175.496 174.700 -0.029 0.000 1.044 668 T CA 2.085 64.184 62.100 -0.001 0.000 1.139 668 T CB -0.533 68.334 68.868 -0.002 0.000 0.867 668 T HN 0.790 nan 8.240 nan 0.000 0.454 669 D N 0.531 120.924 120.400 -0.012 0.000 2.328 669 D HA 0.105 4.745 4.640 0.001 0.000 0.226 669 D C 0.141 176.431 176.300 -0.017 0.000 1.066 669 D CA -0.317 53.678 54.000 -0.009 0.000 0.861 669 D CB -0.425 40.383 40.800 0.014 0.000 0.912 669 D HN 0.220 nan 8.370 nan 0.000 0.521 670 N N -0.148 118.526 118.700 -0.043 0.000 2.404 670 N HA 0.212 4.952 4.740 0.001 0.000 0.297 670 N C -0.129 175.333 175.510 -0.081 0.000 1.163 670 N CA -0.747 52.254 53.050 -0.083 0.000 0.864 670 N CB 1.170 39.604 38.487 -0.088 0.000 1.247 670 N HN 0.161 nan 8.380 nan 0.000 0.510 671 Y N -2.191 118.071 120.300 -0.063 0.000 2.444 671 Y HA 0.314 4.864 4.550 0.001 0.000 0.249 671 Y C 0.625 176.631 175.900 0.176 0.000 1.134 671 Y CA -0.618 57.458 58.100 -0.039 0.000 1.261 671 Y CB -0.615 37.810 38.460 -0.059 0.000 1.143 671 Y HN 0.247 nan 8.280 nan 0.000 0.523 672 T N 0.490 114.929 114.554 -0.192 0.000 2.907 672 T HA 0.513 4.864 4.350 0.001 0.000 0.298 672 T C -0.367 174.372 174.700 0.065 0.000 1.017 672 T CA -0.553 61.490 62.100 -0.095 0.000 1.118 672 T CB 1.655 70.400 68.868 -0.205 0.000 0.948 672 T HN 0.255 nan 8.240 nan 0.000 0.531 673 L N 2.637 123.843 121.223 -0.028 0.000 2.334 673 L HA 0.532 4.873 4.340 0.001 0.000 0.275 673 L C 0.448 177.385 176.870 0.112 0.000 1.036 673 L CA -0.836 53.990 54.840 -0.024 0.000 0.807 673 L CB 1.501 43.401 42.059 -0.265 0.000 1.231 673 L HN 0.821 nan 8.230 nan 0.000 0.438 674 Q N 1.865 121.778 119.800 0.188 0.000 2.451 674 Q HA 0.595 4.936 4.340 0.001 0.000 0.281 674 Q C -0.846 175.316 176.000 0.270 0.000 1.099 674 Q CA -1.002 54.937 55.803 0.226 0.000 0.806 674 Q CB 2.244 31.072 28.738 0.150 0.000 1.419 674 Q HN 0.443 nan 8.270 nan 0.000 0.427 675 I N 2.510 123.164 120.570 0.140 0.000 2.752 675 I HA -0.102 4.069 4.170 0.001 0.000 0.289 675 I C 0.321 176.367 176.117 -0.118 0.000 1.197 675 I CA 0.117 61.301 61.300 -0.193 0.000 1.432 675 I CB -0.069 37.762 38.000 -0.281 0.000 1.359 675 I HN 0.623 nan 8.210 nan 0.000 0.571 676 N N 10.064 128.702 118.700 -0.103 0.000 2.420 676 N HA 0.120 4.860 4.740 0.001 0.000 0.262 676 N C -1.562 173.899 175.510 -0.082 0.000 1.144 676 N CA -2.053 50.956 53.050 -0.068 0.000 0.952 676 N CB 0.902 39.378 38.487 -0.019 0.000 1.081 676 N HN 0.268 nan 8.380 nan 0.000 0.480 677 P HA -0.077 nan 4.420 nan 0.000 0.222 677 P C -0.263 176.975 177.300 -0.102 0.000 1.147 677 P CA 1.204 64.220 63.100 -0.140 0.000 0.790 677 P CB 0.182 31.764 31.700 -0.197 0.000 0.780 678 N N -0.439 118.189 118.700 -0.121 0.000 2.314 678 N HA -0.015 4.726 4.740 0.001 0.000 0.200 678 N C 1.639 177.161 175.510 0.020 0.000 1.135 678 N CA 0.157 53.164 53.050 -0.072 0.000 0.835 678 N CB -0.210 38.127 38.487 -0.249 0.000 0.989 678 N HN 0.139 nan 8.380 nan 0.000 0.478 679 S N -0.257 115.466 115.700 0.037 0.000 2.392 679 S HA -0.190 4.281 4.470 0.001 0.000 0.232 679 S C 2.129 176.636 174.600 -0.154 0.000 1.041 679 S CA 1.359 59.625 58.200 0.110 0.000 1.026 679 S CB -0.983 62.498 63.200 0.468 0.000 0.845 679 S HN 0.401 nan 8.310 nan 0.000 0.465 680 G N 0.676 109.114 108.800 -0.602 0.000 2.598 680 G HA2 0.171 4.132 3.960 0.001 0.000 0.215 680 G HA3 0.171 4.132 3.960 0.001 0.000 0.215 680 G C 1.301 176.029 174.900 -0.288 0.000 1.131 680 G CA 0.448 44.964 45.100 -0.973 0.000 0.785 680 G HN 0.528 nan 8.290 nan 0.000 0.539 681 L N -0.327 120.836 121.223 -0.101 0.000 2.354 681 L HA 0.065 4.405 4.340 0.001 0.000 0.212 681 L C 2.490 179.342 176.870 -0.030 0.000 1.091 681 L CA 0.118 54.954 54.840 -0.007 0.000 0.828 681 L CB 0.013 42.157 42.059 0.142 0.000 0.973 681 L HN 0.180 nan 8.230 nan 0.000 0.461 682 C N -0.311 118.999 119.300 0.016 0.000 2.446 682 C HA 0.054 4.514 4.460 0.001 0.000 0.279 682 C C 1.043 175.991 174.990 -0.070 0.000 1.366 682 C CA 0.128 59.129 59.018 -0.028 0.000 1.763 682 C CB -1.071 26.685 27.740 0.026 0.000 1.929 682 C HN 0.523 nan 8.230 nan 0.000 0.509 683 N N -0.539 118.127 118.700 -0.056 0.000 2.812 683 N HA 0.077 4.818 4.740 0.001 0.000 0.262 683 N C 0.212 175.748 175.510 0.044 0.000 1.241 683 N CA -0.002 53.029 53.050 -0.031 0.000 0.854 683 N CB 0.936 39.377 38.487 -0.077 0.000 1.506 683 N HN -0.031 nan 8.380 nan 0.000 0.576 684 E N 1.023 121.252 120.200 0.048 0.000 2.171 684 E HA -0.140 4.210 4.350 0.001 0.000 0.197 684 E C -0.027 176.703 176.600 0.218 0.000 0.997 684 E CA 1.702 58.162 56.400 0.100 0.000 0.810 684 E CB -0.113 29.628 29.700 0.068 0.000 0.738 684 E HN 0.624 nan 8.360 nan 0.000 0.467 685 D N -0.496 120.042 120.400 0.230 0.000 2.434 685 D HA 0.039 4.679 4.640 0.001 0.000 0.232 685 D C 1.322 177.868 176.300 0.411 0.000 1.166 685 D CA 0.354 54.526 54.000 0.287 0.000 0.830 685 D CB -0.423 40.527 40.800 0.250 0.000 0.960 685 D HN 0.736 nan 8.370 nan 0.000 0.497 686 H N -0.350 118.860 119.070 0.234 0.000 2.394 686 H HA -0.126 4.431 4.556 0.001 0.000 0.297 686 H C 1.920 177.492 175.328 0.407 0.000 1.113 686 H CA 0.994 57.203 56.048 0.268 0.000 1.277 686 H CB -0.287 29.632 29.762 0.261 0.000 1.370 686 H HN 0.119 nan 8.280 nan 0.000 0.506 687 L N 0.138 121.320 121.223 -0.068 0.000 2.093 687 L HA -0.138 4.203 4.340 0.001 0.000 0.208 687 L C 2.930 179.923 176.870 0.204 0.000 1.085 687 L CA 1.028 55.892 54.840 0.040 0.000 0.755 687 L CB -0.502 41.500 42.059 -0.096 0.000 0.904 687 L HN 0.391 nan 8.230 nan 0.000 0.435 688 S N -0.719 115.087 115.700 0.177 0.000 2.370 688 S HA -0.212 4.258 4.470 0.001 0.000 0.226 688 S C 2.025 176.759 174.600 0.225 0.000 1.033 688 S CA 1.335 59.634 58.200 0.164 0.000 1.011 688 S CB -0.273 62.997 63.200 0.116 0.000 0.852 688 S HN 0.367 nan 8.310 nan 0.000 0.457 689 Y N 0.120 120.549 120.300 0.215 0.000 2.181 689 Y HA -0.045 4.505 4.550 0.001 0.000 0.288 689 Y C 2.007 178.055 175.900 0.248 0.000 1.146 689 Y CA 1.533 59.741 58.100 0.179 0.000 1.164 689 Y CB -0.477 37.913 38.460 -0.116 0.000 0.982 689 Y HN 0.283 nan 8.280 nan 0.000 0.515 690 F N -0.506 119.703 119.950 0.432 0.000 2.186 690 F HA -0.211 4.317 4.527 0.002 0.000 0.299 690 F C 2.407 178.435 175.800 0.379 0.000 1.090 690 F CA 1.695 59.946 58.000 0.418 0.000 1.307 690 F CB -1.173 37.991 39.000 0.273 0.000 1.019 690 F HN -0.090 nan 8.300 nan 0.000 0.489 691 T N 0.438 115.247 114.554 0.426 0.000 2.708 691 T HA -0.238 4.113 4.350 0.001 0.000 0.266 691 T C 1.761 176.630 174.700 0.280 0.000 1.037 691 T CA 1.481 63.746 62.100 0.276 0.000 1.146 691 T CB -0.742 68.243 68.868 0.196 0.000 0.865 691 T HN 0.230 nan 8.240 nan 0.000 0.435 692 F N 2.154 122.233 119.950 0.215 0.000 2.065 692 F HA -0.118 4.410 4.527 0.001 0.000 0.298 692 F C 1.969 177.930 175.800 0.267 0.000 1.112 692 F CA 0.938 59.072 58.000 0.222 0.000 1.212 692 F CB -0.781 38.428 39.000 0.348 0.000 0.975 692 F HN 0.112 nan 8.300 nan 0.000 0.476 693 I N 0.344 120.979 120.570 0.108 0.000 2.208 693 I HA -0.271 3.900 4.170 0.001 0.000 0.245 693 I C 2.733 178.955 176.117 0.174 0.000 1.097 693 I CA 1.520 62.886 61.300 0.111 0.000 1.363 693 I CB -1.419 36.887 38.000 0.510 0.000 1.051 693 I HN 0.357 nan 8.210 nan 0.000 0.413 694 G N 0.400 109.218 108.800 0.030 0.000 2.408 694 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 694 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 694 G C 1.792 176.624 174.900 -0.115 0.000 1.150 694 G CA 0.293 45.089 45.100 -0.507 0.000 0.776 694 G HN 0.253 nan 8.290 nan 0.000 0.542 695 R N -0.300 120.173 120.500 -0.043 0.000 2.091 695 R HA -0.061 4.280 4.340 0.001 0.000 0.238 695 R C 2.699 179.010 176.300 0.018 0.000 1.136 695 R CA 1.392 57.481 56.100 -0.019 0.000 0.959 695 R CB -0.490 29.830 30.300 0.034 0.000 0.856 695 R HN 0.296 nan 8.270 nan 0.000 0.437 696 V N 0.552 120.441 119.914 -0.042 0.000 2.307 696 V HA -0.230 3.891 4.120 0.001 0.000 0.245 696 V C 2.357 178.613 176.094 0.269 0.000 1.045 696 V CA 1.926 64.263 62.300 0.061 0.000 1.024 696 V CB -0.766 30.913 31.823 -0.240 0.000 0.651 696 V HN 0.446 nan 8.190 nan 0.000 0.449 697 A N 0.704 123.704 122.820 0.301 0.000 1.908 697 A HA -0.121 4.199 4.320 0.001 0.000 0.218 697 A C 2.428 180.242 177.584 0.383 0.000 1.181 697 A CA 2.078 54.407 52.037 0.487 0.000 0.627 697 A CB -1.291 18.175 19.000 0.778 0.000 0.818 697 A HN 0.531 nan 8.150 nan 0.000 0.445 698 G N -0.506 108.344 108.800 0.084 0.000 2.418 698 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 698 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 698 G C 1.454 176.333 174.900 -0.035 0.000 1.158 698 G CA 1.141 45.960 45.100 -0.468 0.000 0.771 698 G HN 0.406 nan 8.290 nan 0.000 0.545 699 L N 1.333 122.655 121.223 0.164 0.000 2.046 699 L HA 0.094 4.435 4.340 0.001 0.000 0.208 699 L C 3.125 180.336 176.870 0.567 0.000 1.077 699 L CA 1.913 57.007 54.840 0.424 0.000 0.747 699 L CB -0.738 41.635 42.059 0.523 0.000 0.896 699 L HN 0.261 nan 8.230 nan 0.000 0.432 700 A N -1.315 121.697 122.820 0.319 0.000 1.858 700 A HA -0.171 4.149 4.320 0.001 0.000 0.216 700 A C 2.271 179.868 177.584 0.021 0.000 1.190 700 A CA 2.154 54.059 52.037 -0.221 0.000 0.617 700 A CB -1.132 17.715 19.000 -0.256 0.000 0.827 700 A HN 0.251 nan 8.150 nan 0.000 0.443 701 V N -1.181 118.832 119.914 0.165 0.000 2.287 701 V HA -0.269 3.852 4.120 0.001 0.000 0.248 701 V C 2.308 178.518 176.094 0.193 0.000 1.053 701 V CA 2.244 64.683 62.300 0.231 0.000 1.027 701 V CB -1.052 30.967 31.823 0.326 0.000 0.646 701 V HN 0.599 nan 8.190 nan 0.000 0.447 702 F N 0.966 120.927 119.950 0.019 0.000 2.120 702 F HA -0.259 4.268 4.527 0.001 0.000 0.300 702 F C 2.203 177.883 175.800 -0.201 0.000 1.095 702 F CA 2.396 60.307 58.000 -0.148 0.000 1.249 702 F CB -0.291 38.542 39.000 -0.279 0.000 0.995 702 F HN 0.315 nan 8.300 nan 0.000 0.480 703 H N -0.967 118.215 119.070 0.188 0.000 2.551 703 H HA 0.309 4.866 4.556 0.001 0.000 0.271 703 H C 1.534 176.901 175.328 0.065 0.000 0.984 703 H CA 0.572 56.705 56.048 0.142 0.000 1.164 703 H CB 0.079 30.034 29.762 0.323 0.000 1.437 703 H HN 0.315 nan 8.280 nan 0.000 0.550 704 G N 0.633 109.509 108.800 0.125 0.000 2.137 704 G HA2 -0.289 3.671 3.960 0.001 0.000 0.237 704 G HA3 -0.289 3.671 3.960 0.001 0.000 0.237 704 G C -0.035 174.920 174.900 0.091 0.000 1.002 704 G CA -0.121 45.063 45.100 0.140 0.000 0.702 704 G HN 0.217 nan 8.290 nan 0.000 0.515 705 K N -0.496 119.886 120.400 -0.031 0.000 2.095 705 K HA 0.820 5.141 4.320 0.001 0.000 0.252 705 K C 0.753 177.275 176.600 -0.129 0.000 0.977 705 K CA -0.570 55.630 56.287 -0.145 0.000 0.900 705 K CB 0.964 33.165 32.500 -0.498 0.000 1.060 705 K HN 0.196 nan 8.250 nan 0.000 0.449 706 L N 2.722 123.911 121.223 -0.057 0.000 2.360 706 L HA 0.452 4.793 4.340 0.001 0.000 0.271 706 L C -0.236 176.623 176.870 -0.019 0.000 1.057 706 L CA -0.933 53.895 54.840 -0.019 0.000 0.803 706 L CB 0.773 42.842 42.059 0.016 0.000 1.207 706 L HN 0.329 nan 8.230 nan 0.000 0.445 707 L N 0.854 122.068 121.223 -0.015 0.000 2.421 707 L HA 0.262 4.603 4.340 0.001 0.000 0.263 707 L C -0.386 176.430 176.870 -0.089 0.000 1.122 707 L CA -0.274 54.575 54.840 0.016 0.000 0.804 707 L CB 0.879 42.985 42.059 0.078 0.000 1.150 707 L HN 0.536 nan 8.230 nan 0.000 0.457 708 D N 0.968 121.333 120.400 -0.059 0.000 2.485 708 D HA 0.570 5.210 4.640 0.001 0.000 0.221 708 D C -0.230 175.932 176.300 -0.230 0.000 1.112 708 D CA 0.287 54.204 54.000 -0.138 0.000 0.911 708 D CB 0.693 41.413 40.800 -0.132 0.000 1.019 708 D HN 0.686 nan 8.370 nan 0.000 0.516 709 G N 1.417 109.895 108.800 -0.538 0.000 2.358 709 G HA2 0.286 4.247 3.960 0.001 0.000 0.303 709 G HA3 0.286 4.247 3.960 0.001 0.000 0.303 709 G C -1.694 172.555 174.900 -1.085 0.000 1.537 709 G CA -0.990 43.732 45.100 -0.631 0.000 0.928 709 G HN 0.179 nan 8.290 nan 0.000 0.656 710 F N 0.001 119.665 119.950 -0.476 0.000 2.529 710 F HA 0.736 5.263 4.527 0.001 0.000 0.320 710 F C -0.179 175.298 175.800 -0.538 0.000 1.118 710 F CA -0.734 57.045 58.000 -0.369 0.000 0.915 710 F CB 2.007 41.031 39.000 0.040 0.000 1.161 710 F HN 0.357 nan 8.300 nan 0.000 0.445 711 F N 2.960 122.810 119.950 -0.167 0.000 2.378 711 F HA 0.537 5.065 4.527 0.001 0.000 0.325 711 F C 0.740 176.467 175.800 -0.122 0.000 1.097 711 F CA -1.482 56.243 58.000 -0.458 0.000 1.079 711 F CB 0.659 38.968 39.000 -1.151 0.000 1.240 711 F HN 0.302 nan 8.300 nan 0.000 0.519 712 I N -0.219 120.396 120.570 0.075 0.000 2.993 712 I HA 0.186 4.357 4.170 0.001 0.000 0.286 712 I C 1.657 177.840 176.117 0.109 0.000 1.215 712 I CA -0.529 60.809 61.300 0.064 0.000 1.393 712 I CB 0.471 38.494 38.000 0.037 0.000 1.371 712 I HN 0.756 nan 8.210 nan 0.000 0.602 713 R N 3.387 123.936 120.500 0.081 0.000 2.091 713 R HA -0.058 4.283 4.340 0.001 0.000 0.238 713 R C -0.756 175.561 176.300 0.029 0.000 1.136 713 R CA 1.614 57.801 56.100 0.146 0.000 0.959 713 R CB -1.484 28.829 30.300 0.022 0.000 0.856 713 R HN 0.582 nan 8.270 nan 0.000 0.437 714 P HA -0.144 nan 4.420 nan 0.000 0.223 714 P C 0.684 177.893 177.300 -0.152 0.000 1.144 714 P CA 0.988 63.930 63.100 -0.264 0.000 0.783 714 P CB -0.196 31.127 31.700 -0.628 0.000 0.771 715 F N -1.126 118.641 119.950 -0.305 0.000 2.128 715 F HA -0.190 4.338 4.527 0.001 0.000 0.295 715 F C 1.946 177.468 175.800 -0.465 0.000 1.100 715 F CA 1.434 59.153 58.000 -0.469 0.000 1.260 715 F CB -0.503 38.073 39.000 -0.707 0.000 1.009 715 F HN -0.157 nan 8.300 nan 0.000 0.476 716 Y N 0.751 121.103 120.300 0.087 0.000 2.242 716 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 716 Y C 1.604 177.460 175.900 -0.073 0.000 1.137 716 Y CA 0.833 58.948 58.100 0.025 0.000 1.181 716 Y CB -1.024 37.489 38.460 0.089 0.000 0.989 716 Y HN -0.136 nan 8.280 nan 0.000 0.527 721 G N 1.544 110.327 108.800 -0.028 0.000 2.273 721 G HA2 -0.295 3.665 3.960 0.001 0.000 0.280 721 G HA3 -0.295 3.665 3.960 0.001 0.000 0.280 721 G C 0.102 174.993 174.900 -0.014 0.000 1.047 721 G CA 0.681 45.767 45.100 -0.024 0.000 0.869 721 G HN 0.328 nan 8.290 nan 0.000 0.502 722 K N -0.238 120.151 120.400 -0.017 0.000 2.130 722 K HA 0.413 4.734 4.320 0.001 0.000 0.268 722 K C 0.650 177.238 176.600 -0.019 0.000 0.983 722 K CA -0.596 55.685 56.287 -0.010 0.000 0.893 722 K CB 1.193 33.693 32.500 -0.001 0.000 1.066 722 K HN 0.372 nan 8.250 nan 0.000 0.450 723 Q N 2.813 122.607 119.800 -0.009 0.000 2.364 723 Q HA 0.065 4.406 4.340 0.001 0.000 0.267 723 Q C -0.493 175.500 176.000 -0.012 0.000 0.999 723 Q CA -0.279 55.520 55.803 -0.006 0.000 0.886 723 Q CB 0.566 29.307 28.738 0.005 0.000 1.243 723 Q HN 0.359 nan 8.270 nan 0.000 0.415 724 I N 3.624 124.189 120.570 -0.008 0.000 2.396 724 I HA 0.255 4.425 4.170 0.001 0.000 0.292 724 I C 0.640 176.768 176.117 0.018 0.000 0.999 724 I CA 0.064 61.352 61.300 -0.020 0.000 1.310 724 I CB 0.654 38.651 38.000 -0.005 0.000 1.404 724 I HN 0.820 nan 8.210 nan 0.000 0.496 725 T N 2.271 116.831 114.554 0.011 0.000 2.831 725 T HA 0.401 4.752 4.350 0.001 0.000 0.287 725 T C 0.691 175.437 174.700 0.076 0.000 1.070 725 T CA -0.704 61.422 62.100 0.043 0.000 1.010 725 T CB 1.363 70.251 68.868 0.032 0.000 1.264 725 T HN 0.300 nan 8.240 nan 0.000 0.532 726 L N 1.191 122.472 121.223 0.098 0.000 2.083 726 L HA 0.117 4.458 4.340 0.001 0.000 0.209 726 L C 1.999 179.019 176.870 0.250 0.000 1.083 726 L CA 1.854 56.787 54.840 0.155 0.000 0.752 726 L CB -1.481 40.643 42.059 0.107 0.000 0.899 726 L HN 0.769 nan 8.230 nan 0.000 0.433 727 N N -0.709 118.094 118.700 0.173 0.000 2.309 727 N HA -0.118 4.622 4.740 0.001 0.000 0.182 727 N C 0.208 175.687 175.510 -0.052 0.000 1.018 727 N CA 0.577 53.682 53.050 0.092 0.000 0.876 727 N CB -0.095 38.422 38.487 0.050 0.000 0.972 727 N HN 0.458 nan 8.380 nan 0.000 0.434 731 S N 0.354 115.957 115.700 -0.162 0.000 2.442 731 S HA -0.065 4.406 4.470 0.001 0.000 0.236 731 S C 1.767 176.333 174.600 -0.058 0.000 1.007 731 S CA 1.266 59.401 58.200 -0.110 0.000 0.965 731 S CB 0.120 63.251 63.200 -0.115 0.000 0.773 731 S HN 0.174 nan 8.310 nan 0.000 0.504 732 V N 1.073 120.990 119.914 0.004 0.000 2.500 732 V HA 0.187 4.307 4.120 0.001 0.000 0.243 732 V C 0.560 176.717 176.094 0.105 0.000 1.039 732 V CA 1.238 63.584 62.300 0.078 0.000 1.053 732 V CB -0.375 31.579 31.823 0.218 0.000 0.695 732 V HN 0.530 nan 8.190 nan 0.000 0.463 733 D N -1.388 119.097 120.400 0.142 0.000 2.445 733 D HA 0.200 4.840 4.640 0.001 0.000 0.236 733 D C 0.770 177.196 176.300 0.210 0.000 1.315 733 D CA 0.067 54.172 54.000 0.175 0.000 0.924 733 D CB 1.333 42.278 40.800 0.242 0.000 1.447 733 D HN -0.053 nan 8.370 nan 0.000 0.532 734 S N 1.909 117.700 115.700 0.151 0.000 2.359 734 S HA -0.242 4.228 4.470 0.001 0.000 0.223 734 S C 1.605 176.352 174.600 0.245 0.000 1.039 734 S CA 1.786 60.095 58.200 0.181 0.000 1.042 734 S CB 0.033 63.302 63.200 0.114 0.000 0.915 734 S HN 0.657 nan 8.310 nan 0.000 0.439 735 E N 0.195 120.509 120.200 0.190 0.000 2.049 735 E HA -0.216 4.134 4.350 0.001 0.000 0.198 735 E C 1.897 178.651 176.600 0.256 0.000 1.007 735 E CA 1.515 58.020 56.400 0.174 0.000 0.809 735 E CB -0.407 29.364 29.700 0.117 0.000 0.749 735 E HN 0.539 nan 8.360 nan 0.000 0.450 736 Y N -0.359 120.010 120.300 0.115 0.000 2.200 736 Y HA -0.192 4.360 4.550 0.003 0.000 0.290 736 Y C 2.118 178.109 175.900 0.152 0.000 1.137 736 Y CA 1.439 59.607 58.100 0.114 0.000 1.163 736 Y CB -1.030 37.496 38.460 0.110 0.000 0.988 736 Y HN 0.289 nan 8.280 nan 0.000 0.518 737 Y N 1.184 121.555 120.300 0.118 0.000 2.128 737 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 737 Y C 2.133 178.070 175.900 0.061 0.000 1.154 737 Y CA 2.275 60.399 58.100 0.040 0.000 1.149 737 Y CB -0.692 37.806 38.460 0.063 0.000 0.976 737 Y HN 0.068 nan 8.280 nan 0.000 0.505 738 N N -0.236 118.508 118.700 0.072 0.000 2.223 738 N HA -0.152 4.589 4.740 0.001 0.000 0.185 738 N C 1.940 177.458 175.510 0.014 0.000 1.016 738 N CA 1.444 54.488 53.050 -0.009 0.000 0.863 738 N CB -0.366 38.196 38.487 0.125 0.000 0.983 738 N HN 0.362 nan 8.380 nan 0.000 0.429 739 S N 0.943 116.682 115.700 0.065 0.000 2.357 739 S HA 0.087 4.558 4.470 0.001 0.000 0.221 739 S C 2.122 176.775 174.600 0.089 0.000 1.031 739 S CA 0.504 58.767 58.200 0.105 0.000 0.982 739 S CB -0.112 63.197 63.200 0.181 0.000 0.853 739 S HN 0.228 nan 8.310 nan 0.000 0.458 740 L N 1.257 122.446 121.223 -0.056 0.000 2.093 740 L HA -0.097 4.244 4.340 0.001 0.000 0.208 740 L C 2.695 179.508 176.870 -0.095 0.000 1.085 740 L CA 0.993 55.780 54.840 -0.088 0.000 0.755 740 L CB -0.492 41.435 42.059 -0.221 0.000 0.904 740 L HN 0.195 nan 8.230 nan 0.000 0.435 741 K N -0.474 119.781 120.400 -0.242 0.000 2.057 741 K HA -0.252 4.069 4.320 0.001 0.000 0.207 741 K C 1.718 178.275 176.600 -0.072 0.000 1.049 741 K CA 1.557 57.693 56.287 -0.251 0.000 0.931 741 K CB -0.726 31.479 32.500 -0.493 0.000 0.714 741 K HN 0.554 nan 8.250 nan 0.000 0.440 742 W N 0.753 121.969 121.300 -0.140 0.000 2.335 742 W HA -0.145 4.517 4.660 0.004 0.000 0.311 742 W C 1.764 178.246 176.519 -0.061 0.000 1.213 742 W CA 2.109 59.408 57.345 -0.077 0.000 1.274 742 W CB -0.272 29.158 29.460 -0.051 0.000 1.148 742 W HN 0.214 nan 8.180 nan 0.000 0.498 743 I N 0.182 120.926 120.570 0.290 0.000 2.179 743 I HA -0.342 3.829 4.170 0.001 0.000 0.242 743 I C 2.535 178.606 176.117 -0.077 0.000 1.088 743 I CA 1.536 62.922 61.300 0.144 0.000 1.357 743 I CB -0.861 37.251 38.000 0.186 0.000 1.051 743 I HN 0.059 nan 8.210 nan 0.000 0.409 744 L N 0.536 121.718 121.223 -0.068 0.000 2.127 744 L HA -0.242 4.099 4.340 0.001 0.000 0.211 744 L C 1.991 178.766 176.870 -0.157 0.000 1.089 744 L CA 1.811 56.598 54.840 -0.089 0.000 0.757 744 L CB -0.169 41.848 42.059 -0.070 0.000 0.899 744 L HN 0.280 nan 8.230 nan 0.000 0.434 745 E N -0.724 119.322 120.200 -0.256 0.000 2.476 745 E HA 0.146 4.497 4.350 0.001 0.000 0.199 745 E C -0.343 176.011 176.600 -0.410 0.000 1.021 745 E CA -0.177 56.051 56.400 -0.287 0.000 0.907 745 E CB 0.370 29.920 29.700 -0.251 0.000 0.974 745 E HN 0.527 nan 8.360 nan 0.000 0.489 746 N N 0.778 119.127 118.700 -0.584 0.000 2.525 746 N HA 0.045 4.786 4.740 0.001 0.000 0.270 746 N C -1.402 173.832 175.510 -0.460 0.000 1.321 746 N CA -0.640 52.000 53.050 -0.682 0.000 0.797 746 N CB 1.673 39.310 38.487 -1.416 0.000 1.529 746 N HN -0.087 nan 8.380 nan 0.000 0.491 747 D N 2.107 122.342 120.400 -0.275 0.000 2.389 747 D HA 0.050 4.690 4.640 0.001 0.000 0.263 747 D C -1.370 174.928 176.300 -0.003 0.000 1.255 747 D CA -1.094 52.843 54.000 -0.104 0.000 0.914 747 D CB 0.850 41.624 40.800 -0.044 0.000 1.116 747 D HN 0.259 nan 8.370 nan 0.000 0.502 748 P HA -0.093 nan 4.420 nan 0.000 0.236 748 P C 1.255 178.619 177.300 0.107 0.000 1.177 748 P CA 0.642 63.827 63.100 0.141 0.000 0.773 748 P CB -0.069 31.652 31.700 0.034 0.000 0.878 749 T N 0.173 114.763 114.554 0.060 0.000 2.737 749 T HA -0.251 4.099 4.350 0.001 0.000 0.269 749 T C 1.814 176.535 174.700 0.035 0.000 1.040 749 T CA 1.730 63.850 62.100 0.033 0.000 1.142 749 T CB -1.212 67.671 68.868 0.024 0.000 0.861 749 T HN 0.402 nan 8.240 nan 0.000 0.456 750 E N 1.469 121.708 120.200 0.065 0.000 2.333 750 E HA -0.080 4.270 4.350 0.001 0.000 0.198 750 E C 2.119 178.722 176.600 0.005 0.000 1.007 750 E CA 0.852 57.277 56.400 0.042 0.000 0.845 750 E CB -0.671 29.069 29.700 0.067 0.000 0.766 750 E HN 0.563 nan 8.360 nan 0.000 0.507 751 L N 0.875 122.104 121.223 0.010 0.000 2.395 751 L HA -0.029 4.312 4.340 0.001 0.000 0.218 751 L C 0.861 177.703 176.870 -0.048 0.000 1.130 751 L CA 0.498 55.314 54.840 -0.040 0.000 0.826 751 L CB -0.573 41.465 42.059 -0.034 0.000 0.941 751 L HN 0.220 nan 8.230 nan 0.000 0.451 752 D N 1.492 121.869 120.400 -0.038 0.000 2.735 752 D HA -0.187 4.454 4.640 0.001 0.000 0.235 752 D C -0.170 176.093 176.300 -0.062 0.000 1.175 752 D CA 0.459 54.435 54.000 -0.041 0.000 0.683 752 D CB -0.609 40.174 40.800 -0.028 0.000 1.008 752 D HN 0.210 nan 8.370 nan 0.000 0.416 756 C N -0.266 119.124 119.300 0.149 0.000 3.090 756 C HA 0.951 5.412 4.460 0.001 0.000 0.305 756 C C -1.294 173.646 174.990 -0.085 0.000 1.292 756 C CA -0.858 58.168 59.018 0.013 0.000 1.482 756 C CB 1.957 29.707 27.740 0.016 0.000 1.897 756 C HN 0.372 nan 8.230 nan 0.000 0.469 757 I N 1.260 121.690 120.570 -0.233 0.000 2.894 757 I HA 0.495 4.666 4.170 0.001 0.000 0.302 757 I C -1.191 174.719 176.117 -0.345 0.000 1.188 757 I CA -0.525 60.540 61.300 -0.391 0.000 1.014 757 I CB 2.158 39.667 38.000 -0.819 0.000 1.242 757 I HN 0.838 nan 8.210 nan 0.000 0.430 758 D N 4.582 124.819 120.400 -0.273 0.000 2.312 758 D HA 0.229 4.870 4.640 0.001 0.000 0.252 758 D C -0.277 175.981 176.300 -0.070 0.000 1.150 758 D CA 0.225 54.148 54.000 -0.128 0.000 0.870 758 D CB 1.029 41.786 40.800 -0.072 0.000 1.153 758 D HN 0.379 nan 8.370 nan 0.000 0.457 759 E N 1.781 122.040 120.200 0.098 0.000 2.191 759 E HA 0.174 4.524 4.350 0.001 0.000 0.263 759 E C -1.060 175.695 176.600 0.258 0.000 0.881 759 E CA -0.574 56.006 56.400 0.301 0.000 0.757 759 E CB 1.270 31.181 29.700 0.352 0.000 1.147 759 E HN 0.296 nan 8.360 nan 0.000 0.414 760 E N 4.038 124.355 120.200 0.194 0.000 2.134 760 E HA 0.256 4.606 4.350 0.001 0.000 0.278 760 E C -1.267 175.374 176.600 0.069 0.000 0.959 760 E CA -0.494 55.985 56.400 0.132 0.000 0.783 760 E CB 0.826 30.567 29.700 0.069 0.000 1.095 760 E HN 0.473 nan 8.360 nan 0.000 0.399 761 N N 4.022 122.796 118.700 0.123 0.000 2.531 761 N HA 0.230 4.971 4.740 0.001 0.000 0.268 761 N C -1.351 174.198 175.510 0.066 0.000 1.023 761 N CA -0.591 52.440 53.050 -0.032 0.000 0.896 761 N CB 0.630 39.153 38.487 0.060 0.000 1.233 761 N HN 0.471 nan 8.380 nan 0.000 0.512 762 F N 1.703 121.694 119.950 0.068 0.000 3.027 762 F HA -0.224 4.304 4.527 0.001 0.000 0.276 762 F C 1.532 177.357 175.800 0.042 0.000 0.967 762 F CA 1.001 59.027 58.000 0.043 0.000 0.929 762 F CB -1.958 37.062 39.000 0.035 0.000 0.873 762 F HN 0.854 nan 8.300 nan 0.000 0.787 763 G N -0.796 108.086 108.800 0.136 0.000 2.179 763 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 763 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 763 G C 0.102 175.042 174.900 0.066 0.000 0.977 763 G CA 0.284 45.438 45.100 0.090 0.000 0.641 763 G HN 0.671 nan 8.290 nan 0.000 0.533 764 Q N 0.719 120.575 119.800 0.094 0.000 2.282 764 Q HA 0.614 4.955 4.340 0.001 0.000 0.260 764 Q C -0.514 175.490 176.000 0.007 0.000 0.964 764 Q CA -0.268 55.541 55.803 0.010 0.000 0.880 764 Q CB 1.152 29.898 28.738 0.013 0.000 1.286 764 Q HN 0.197 nan 8.270 nan 0.000 0.445 765 T N 3.394 117.889 114.554 -0.098 0.000 2.795 765 T HA 0.437 4.787 4.350 0.001 0.000 0.282 765 T C -1.317 173.276 174.700 -0.179 0.000 0.980 765 T CA -0.168 61.908 62.100 -0.039 0.000 1.012 765 T CB 0.315 69.163 68.868 -0.034 0.000 0.936 765 T HN 0.343 nan 8.240 nan 0.000 0.457 766 Y N 1.534 121.843 120.300 0.014 0.000 2.361 766 Y HA 0.367 4.917 4.550 0.001 0.000 0.337 766 Y C 0.386 176.277 175.900 -0.015 0.000 0.965 766 Y CA -1.007 57.099 58.100 0.011 0.000 1.091 766 Y CB 1.716 40.195 38.460 0.032 0.000 1.182 766 Y HN 0.525 nan 8.280 nan 0.000 0.450 767 Q N 3.693 123.556 119.800 0.104 0.000 2.293 767 Q HA 0.505 4.846 4.340 0.001 0.000 0.263 767 Q C -1.051 174.977 176.000 0.047 0.000 1.002 767 Q CA -0.586 55.236 55.803 0.033 0.000 0.910 767 Q CB 0.791 29.535 28.738 0.010 0.000 1.185 767 Q HN 0.638 nan 8.270 nan 0.000 0.401 768 V N 1.279 121.178 119.914 -0.024 0.000 2.604 768 V HA 0.461 4.581 4.120 0.001 0.000 0.305 768 V C -0.725 175.334 176.094 -0.058 0.000 1.043 768 V CA -1.103 61.182 62.300 -0.025 0.000 0.888 768 V CB 1.935 33.745 31.823 -0.021 0.000 0.995 768 V HN 0.655 nan 8.190 nan 0.000 0.429 769 D N 3.682 124.080 120.400 -0.003 0.000 2.348 769 D HA 0.336 4.977 4.640 0.001 0.000 0.253 769 D C 1.135 177.452 176.300 0.029 0.000 1.161 769 D CA 0.067 54.082 54.000 0.024 0.000 0.876 769 D CB 1.934 42.758 40.800 0.040 0.000 1.160 769 D HN 0.620 nan 8.370 nan 0.000 0.459 770 L N 2.080 123.341 121.223 0.063 0.000 2.217 770 L HA -0.055 4.285 4.340 0.001 0.000 0.211 770 L C 1.158 178.109 176.870 0.134 0.000 1.107 770 L CA 0.955 55.851 54.840 0.093 0.000 0.783 770 L CB -0.277 41.867 42.059 0.142 0.000 0.919 770 L HN 0.413 nan 8.230 nan 0.000 0.442 771 K N -1.444 119.031 120.400 0.125 0.000 2.579 771 K HA 0.431 4.752 4.320 0.001 0.000 0.284 771 K C -2.964 173.649 176.600 0.022 0.000 0.990 771 K CA -1.841 54.482 56.287 0.059 0.000 0.880 771 K CB 1.394 33.905 32.500 0.018 0.000 1.488 771 K HN -0.392 nan 8.250 nan 0.000 0.425 772 P HA 0.032 nan 4.420 nan 0.000 0.261 772 P C -0.661 176.631 177.300 -0.013 0.000 1.183 772 P CA 0.647 63.744 63.100 -0.004 0.000 0.761 772 P CB 0.178 31.871 31.700 -0.012 0.000 0.785 773 N N 2.217 120.919 118.700 0.003 0.000 2.693 773 N HA -0.193 4.547 4.740 0.001 0.000 0.249 773 N C 1.294 176.814 175.510 0.016 0.000 1.119 773 N CA 1.195 54.249 53.050 0.006 0.000 0.717 773 N CB -1.353 37.130 38.487 -0.006 0.000 1.071 773 N HN 0.581 nan 8.380 nan 0.000 0.555 774 G N -0.633 108.191 108.800 0.040 0.000 2.475 774 G HA2 -0.312 3.649 3.960 0.001 0.000 0.220 774 G HA3 -0.312 3.649 3.960 0.001 0.000 0.220 774 G C 1.450 176.429 174.900 0.132 0.000 1.125 774 G CA 1.324 46.486 45.100 0.103 0.000 0.755 774 G HN 0.765 nan 8.290 nan 0.000 0.565 775 S N -0.070 115.679 115.700 0.082 0.000 2.500 775 S HA -0.025 4.445 4.470 0.001 0.000 0.239 775 S C 1.612 176.247 174.600 0.058 0.000 0.989 775 S CA 1.532 59.772 58.200 0.066 0.000 0.951 775 S CB -0.093 63.130 63.200 0.038 0.000 0.759 775 S HN 0.592 nan 8.310 nan 0.000 0.523 776 E N -0.249 119.982 120.200 0.052 0.000 2.562 776 E HA 0.396 4.747 4.350 0.001 0.000 0.214 776 E C -0.160 176.463 176.600 0.039 0.000 0.979 776 E CA -0.213 56.209 56.400 0.035 0.000 1.002 776 E CB 0.496 30.206 29.700 0.017 0.000 1.048 776 E HN 0.551 nan 8.360 nan 0.000 0.488 780 T N 1.821 116.399 114.554 0.042 0.000 2.858 780 T HA 0.498 4.849 4.350 0.001 0.000 0.285 780 T C 0.689 175.403 174.700 0.023 0.000 1.052 780 T CA 0.004 62.120 62.100 0.027 0.000 1.009 780 T CB 1.673 70.564 68.868 0.039 0.000 1.241 780 T HN 0.659 nan 8.240 nan 0.000 0.542 781 N N 0.333 119.039 118.700 0.009 0.000 2.258 781 N HA -0.092 4.649 4.740 0.001 0.000 0.187 781 N C 1.521 177.041 175.510 0.018 0.000 1.012 781 N CA 1.287 54.337 53.050 0.000 0.000 0.870 781 N CB -0.406 38.073 38.487 -0.013 0.000 0.977 781 N HN 0.696 nan 8.380 nan 0.000 0.434 782 E N -0.601 119.617 120.200 0.031 0.000 2.158 782 E HA -0.035 4.315 4.350 0.001 0.000 0.191 782 E C 0.862 177.504 176.600 0.069 0.000 0.982 782 E CA 0.984 57.407 56.400 0.038 0.000 0.823 782 E CB -0.029 29.688 29.700 0.029 0.000 0.766 782 E HN 0.585 nan 8.360 nan 0.000 0.468 783 N N -0.170 118.598 118.700 0.114 0.000 2.170 783 N HA -0.042 4.699 4.740 0.001 0.000 0.222 783 N C 0.902 176.586 175.510 0.290 0.000 1.218 783 N CA 0.091 53.266 53.050 0.209 0.000 0.889 783 N CB -0.062 38.571 38.487 0.243 0.000 1.083 783 N HN 0.097 nan 8.380 nan 0.000 0.520 784 K N 0.966 121.460 120.400 0.157 0.000 2.147 784 K HA -0.019 4.301 4.320 0.001 0.000 0.205 784 K C 1.530 178.222 176.600 0.153 0.000 1.049 784 K CA 0.629 56.986 56.287 0.117 0.000 0.936 784 K CB -0.083 32.436 32.500 0.031 0.000 0.722 784 K HN 0.052 nan 8.250 nan 0.000 0.446 785 R N 1.043 121.617 120.500 0.123 0.000 2.092 785 R HA -0.098 4.242 4.340 0.001 0.000 0.231 785 R C 2.446 178.823 176.300 0.128 0.000 1.119 785 R CA 1.616 57.775 56.100 0.099 0.000 0.970 785 R CB -0.168 30.172 30.300 0.066 0.000 0.864 785 R HN 0.498 nan 8.270 nan 0.000 0.440 786 E N 0.200 120.516 120.200 0.193 0.000 2.077 786 E HA -0.255 4.095 4.350 0.001 0.000 0.193 786 E C 1.725 178.504 176.600 0.298 0.000 0.989 786 E CA 1.139 57.686 56.400 0.245 0.000 0.800 786 E CB -0.185 29.693 29.700 0.297 0.000 0.746 786 E HN 0.328 nan 8.360 nan 0.000 0.452 787 Y N 1.274 121.664 120.300 0.151 0.000 2.081 787 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 787 Y C 2.018 177.836 175.900 -0.136 0.000 1.163 787 Y CA 2.244 60.190 58.100 -0.258 0.000 1.135 787 Y CB -0.336 37.724 38.460 -0.667 0.000 0.970 787 Y HN 0.054 nan 8.280 nan 0.000 0.498 788 I N 0.234 120.765 120.570 -0.065 0.000 2.163 788 I HA -0.312 3.858 4.170 0.001 0.000 0.243 788 I C 2.255 178.313 176.117 -0.098 0.000 1.085 788 I CA 2.009 63.232 61.300 -0.128 0.000 1.347 788 I CB -0.569 37.425 38.000 -0.011 0.000 1.044 788 I HN 0.261 nan 8.210 nan 0.000 0.408 789 D N 0.857 121.249 120.400 -0.013 0.000 2.123 789 D HA -0.186 4.455 4.640 0.001 0.000 0.196 789 D C 2.204 178.512 176.300 0.014 0.000 0.992 789 D CA 1.416 55.428 54.000 0.020 0.000 0.833 789 D CB -0.029 40.802 40.800 0.052 0.000 0.954 789 D HN 0.250 nan 8.370 nan 0.000 0.455 790 L N -0.509 120.708 121.223 -0.009 0.000 2.027 790 L HA -0.117 4.223 4.340 0.001 0.000 0.206 790 L C 2.592 179.458 176.870 -0.006 0.000 1.074 790 L CA 0.476 55.325 54.840 0.015 0.000 0.745 790 L CB -0.380 41.713 42.059 0.057 0.000 0.898 790 L HN 0.038 nan 8.230 nan 0.000 0.433 791 V N 0.425 120.239 119.914 -0.166 0.000 2.252 791 V HA -0.348 3.772 4.120 0.001 0.000 0.249 791 V C 2.332 178.472 176.094 0.077 0.000 1.056 791 V CA 2.136 64.372 62.300 -0.107 0.000 1.022 791 V CB -0.374 31.238 31.823 -0.351 0.000 0.641 791 V HN 0.319 nan 8.190 nan 0.000 0.445 792 I N -0.689 119.899 120.570 0.030 0.000 2.226 792 I HA -0.317 3.853 4.170 0.001 0.000 0.245 792 I C 2.711 178.911 176.117 0.138 0.000 1.100 792 I CA 1.645 63.018 61.300 0.121 0.000 1.374 792 I CB -0.416 37.668 38.000 0.140 0.000 1.057 792 I HN 0.386 nan 8.210 nan 0.000 0.413 793 Q N -0.521 119.345 119.800 0.110 0.000 2.096 793 Q HA -0.284 4.056 4.340 0.001 0.000 0.204 793 Q C 2.042 178.091 176.000 0.083 0.000 0.982 793 Q CA 2.247 58.108 55.803 0.097 0.000 0.850 793 Q CB -0.298 28.493 28.738 0.088 0.000 0.901 793 Q HN 0.654 nan 8.270 nan 0.000 0.422 794 W N 1.183 122.441 121.300 -0.070 0.000 2.388 794 W HA -0.149 4.510 4.660 -0.000 0.000 0.294 794 W C 2.166 178.598 176.519 -0.146 0.000 1.212 794 W CA 1.212 58.503 57.345 -0.090 0.000 1.271 794 W CB 0.012 29.418 29.460 -0.089 0.000 1.126 794 W HN -0.071 nan 8.180 nan 0.000 0.535 795 R N -0.474 119.830 120.500 -0.327 0.000 2.115 795 R HA -0.037 4.304 4.340 0.001 0.000 0.226 795 R C 1.222 176.958 176.300 -0.940 0.000 1.100 795 R CA 1.820 57.391 56.100 -0.882 0.000 0.980 795 R CB -0.915 28.935 30.300 -0.750 0.000 0.875 795 R HN 0.271 nan 8.270 nan 0.000 0.445 796 F N -2.700 117.133 119.950 -0.194 0.000 2.834 796 F HA 0.286 4.813 4.527 0.000 0.000 0.332 796 F C 1.403 177.109 175.800 -0.157 0.000 1.056 796 F CA -0.148 57.759 58.000 -0.155 0.000 1.178 796 F CB 0.710 39.661 39.000 -0.083 0.000 1.037 796 F HN -0.205 nan 8.300 nan 0.000 0.580 797 V N -0.978 118.938 119.914 0.002 0.000 3.054 797 V HA 0.064 4.185 4.120 0.001 0.000 0.227 797 V C 1.514 177.568 176.094 -0.067 0.000 1.252 797 V CA 0.642 62.928 62.300 -0.022 0.000 1.279 797 V CB -0.314 31.518 31.823 0.014 0.000 1.118 797 V HN 0.034 nan 8.190 nan 0.000 0.504 798 N N 0.846 119.510 118.700 -0.060 0.000 2.409 798 N HA -0.028 4.712 4.740 0.001 0.000 0.179 798 N C 1.695 177.166 175.510 -0.065 0.000 1.032 798 N CA 0.819 53.846 53.050 -0.038 0.000 0.898 798 N CB -0.170 38.325 38.487 0.013 0.000 0.971 798 N HN 0.429 nan 8.380 nan 0.000 0.441 799 R N -0.008 120.418 120.500 -0.123 0.000 2.297 799 R HA 0.132 4.472 4.340 0.001 0.000 0.197 799 R C 0.795 177.015 176.300 -0.134 0.000 0.943 799 R CA 0.490 56.509 56.100 -0.135 0.000 1.038 799 R CB 0.472 30.640 30.300 -0.219 0.000 0.957 799 R HN 0.155 nan 8.270 nan 0.000 0.484 800 V N -3.408 116.419 119.914 -0.145 0.000 3.199 800 V HA 0.190 4.311 4.120 0.001 0.000 0.331 800 V C 1.230 177.207 176.094 -0.196 0.000 1.446 800 V CA -0.339 61.848 62.300 -0.188 0.000 1.120 800 V CB 0.938 32.631 31.823 -0.217 0.000 1.051 800 V HN -0.050 nan 8.190 nan 0.000 0.495 801 Q N 1.541 121.260 119.800 -0.135 0.000 2.119 801 Q HA -0.061 4.280 4.340 0.001 0.000 0.201 801 Q C 1.861 177.791 176.000 -0.118 0.000 0.972 801 Q CA 1.866 57.597 55.803 -0.119 0.000 0.847 801 Q CB 0.017 28.710 28.738 -0.075 0.000 0.903 801 Q HN 0.742 nan 8.270 nan 0.000 0.433 802 K N 0.509 120.848 120.400 -0.101 0.000 2.057 802 K HA -0.113 4.207 4.320 0.001 0.000 0.206 802 K C 1.139 177.638 176.600 -0.168 0.000 1.050 802 K CA 0.499 56.733 56.287 -0.088 0.000 0.935 802 K CB -0.033 32.447 32.500 -0.034 0.000 0.715 802 K HN 0.171 nan 8.250 nan 0.000 0.439 806 A N 0.741 123.593 122.820 0.053 0.000 1.902 806 A HA -0.010 4.311 4.320 0.001 0.000 0.217 806 A C 1.963 179.682 177.584 0.226 0.000 1.181 806 A CA 1.483 53.598 52.037 0.129 0.000 0.623 806 A CB -0.903 18.187 19.000 0.150 0.000 0.818 806 A HN 0.282 nan 8.150 nan 0.000 0.443 807 F N 0.667 120.702 119.950 0.142 0.000 2.126 807 F HA -0.168 4.359 4.527 0.001 0.000 0.299 807 F C 1.862 177.767 175.800 0.175 0.000 1.096 807 F CA 1.857 59.990 58.000 0.222 0.000 1.255 807 F CB -0.180 38.952 39.000 0.219 0.000 0.997 807 F HN 0.140 nan 8.300 nan 0.000 0.479 808 L N -0.101 121.231 121.223 0.181 0.000 2.141 808 L HA -0.161 4.180 4.340 0.001 0.000 0.209 808 L C 2.308 179.228 176.870 0.084 0.000 1.094 808 L CA 1.311 56.212 54.840 0.102 0.000 0.763 808 L CB -0.738 41.380 42.059 0.098 0.000 0.908 808 L HN 0.204 nan 8.230 nan 0.000 0.437 809 E N 0.200 120.442 120.200 0.070 0.000 2.051 809 E HA -0.180 4.171 4.350 0.001 0.000 0.192 809 E C 2.228 178.853 176.600 0.041 0.000 0.991 809 E CA 1.180 57.615 56.400 0.057 0.000 0.799 809 E CB -0.311 29.423 29.700 0.056 0.000 0.748 809 E HN 0.537 nan 8.360 nan 0.000 0.449 810 G N 0.720 109.538 108.800 0.029 0.000 2.421 810 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 810 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 810 G C 1.378 176.263 174.900 -0.025 0.000 1.171 810 G CA 0.525 45.626 45.100 0.002 0.000 0.775 810 G HN 0.208 nan 8.290 nan 0.000 0.543 811 F N 2.475 122.272 119.950 -0.254 0.000 2.126 811 F HA -0.155 4.373 4.527 0.001 0.000 0.299 811 F C 2.976 178.748 175.800 -0.046 0.000 1.096 811 F CA 2.304 60.188 58.000 -0.194 0.000 1.255 811 F CB -0.262 38.570 39.000 -0.280 0.000 0.997 811 F HN 0.237 nan 8.300 nan 0.000 0.479 812 T N -3.348 111.282 114.554 0.125 0.000 3.129 812 T HA 0.029 4.379 4.350 0.001 0.000 0.251 812 T C 1.475 176.170 174.700 -0.008 0.000 1.117 812 T CA 0.563 62.713 62.100 0.082 0.000 1.034 812 T CB -0.390 68.563 68.868 0.142 0.000 0.968 812 T HN 0.397 nan 8.240 nan 0.000 0.526 813 E N 0.398 120.574 120.200 -0.041 0.000 2.268 813 E HA 0.048 4.399 4.350 0.001 0.000 0.195 813 E C 1.431 177.955 176.600 -0.128 0.000 0.995 813 E CA 0.755 57.114 56.400 -0.070 0.000 0.836 813 E CB -0.060 29.603 29.700 -0.062 0.000 0.763 813 E HN 0.491 nan 8.360 nan 0.000 0.491 814 L N -0.659 120.458 121.223 -0.176 0.000 2.467 814 L HA 0.166 4.506 4.340 0.001 0.000 0.213 814 L C 0.215 176.985 176.870 -0.168 0.000 1.053 814 L CA 0.275 54.972 54.840 -0.239 0.000 0.847 814 L CB 0.543 42.439 42.059 -0.272 0.000 1.075 814 L HN -0.075 nan 8.230 nan 0.000 0.479 815 L N 0.357 121.476 121.223 -0.172 0.000 2.376 815 L HA 0.452 4.793 4.340 0.001 0.000 0.275 815 L C -2.445 174.476 176.870 0.086 0.000 0.987 815 L CA -1.921 52.905 54.840 -0.024 0.000 0.828 815 L CB 1.342 43.386 42.059 -0.024 0.000 1.249 815 L HN -0.269 nan 8.230 nan 0.000 0.409 816 P HA 0.014 nan 4.420 nan 0.000 0.264 816 P C 0.789 178.205 177.300 0.194 0.000 1.193 816 P CA -0.068 63.102 63.100 0.117 0.000 0.763 816 P CB 0.839 32.592 31.700 0.088 0.000 0.810 817 I N 3.591 124.270 120.570 0.182 0.000 2.454 817 I HA -0.246 3.925 4.170 0.001 0.000 0.254 817 I C 1.498 177.721 176.117 0.177 0.000 1.156 817 I CA 1.727 63.150 61.300 0.204 0.000 1.433 817 I CB -0.450 37.640 38.000 0.150 0.000 1.082 817 I HN 0.358 nan 8.210 nan 0.000 0.432 818 D N -0.327 120.158 120.400 0.143 0.000 2.269 818 D HA -0.189 4.452 4.640 0.001 0.000 0.208 818 D C 2.066 178.463 176.300 0.161 0.000 0.963 818 D CA 1.099 55.175 54.000 0.126 0.000 0.864 818 D CB -0.678 40.177 40.800 0.091 0.000 0.936 818 D HN 0.391 nan 8.370 nan 0.000 0.505 819 L N -0.446 120.910 121.223 0.222 0.000 2.049 819 L HA -0.020 4.320 4.340 0.001 0.000 0.203 819 L C 2.415 179.502 176.870 0.362 0.000 1.074 819 L CA 0.391 55.427 54.840 0.327 0.000 0.749 819 L CB -0.250 42.047 42.059 0.397 0.000 0.907 819 L HN -0.024 nan 8.230 nan 0.000 0.439 820 I N 0.199 121.016 120.570 0.411 0.000 2.423 820 I HA -0.276 3.895 4.170 0.001 0.000 0.254 820 I C 2.164 178.446 176.117 0.276 0.000 1.151 820 I CA 1.558 63.093 61.300 0.392 0.000 1.421 820 I CB -0.307 37.997 38.000 0.507 0.000 1.079 820 I HN 0.086 nan 8.210 nan 0.000 0.431 821 K N 0.150 120.660 120.400 0.182 0.000 2.525 821 K HA 0.021 4.341 4.320 0.001 0.000 0.192 821 K C 1.926 178.543 176.600 0.029 0.000 1.029 821 K CA 0.795 57.148 56.287 0.111 0.000 1.029 821 K CB -0.220 32.334 32.500 0.090 0.000 0.814 821 K HN 0.539 nan 8.250 nan 0.000 0.503 822 I N -2.234 118.296 120.570 -0.066 0.000 2.614 822 I HA -0.056 4.115 4.170 0.001 0.000 0.258 822 I C 0.204 176.130 176.117 -0.318 0.000 1.189 822 I CA 0.605 61.761 61.300 -0.239 0.000 1.462 822 I CB -0.174 37.615 38.000 -0.351 0.000 1.092 822 I HN -0.240 nan 8.210 nan 0.000 0.442 823 F N 3.127 123.078 119.950 0.001 0.000 2.384 823 F HA 0.295 4.823 4.527 0.001 0.000 0.338 823 F C 0.842 176.665 175.800 0.038 0.000 1.103 823 F CA -1.277 56.735 58.000 0.020 0.000 1.157 823 F CB 0.354 39.362 39.000 0.013 0.000 1.167 823 F HN 0.126 nan 8.300 nan 0.000 0.529 824 D N 0.955 121.496 120.400 0.236 0.000 2.398 824 D HA 0.019 4.659 4.640 0.001 0.000 0.264 824 D C 1.041 177.427 176.300 0.144 0.000 1.263 824 D CA -0.239 53.852 54.000 0.152 0.000 1.037 824 D CB 0.244 41.103 40.800 0.099 0.000 1.101 824 D HN 0.573 nan 8.370 nan 0.000 0.551 825 E N -0.103 120.148 120.200 0.085 0.000 2.216 825 E HA -0.153 4.197 4.350 0.001 0.000 0.192 825 E C 0.941 177.513 176.600 -0.047 0.000 0.988 825 E CA 0.646 57.082 56.400 0.061 0.000 0.834 825 E CB -0.529 29.222 29.700 0.085 0.000 0.772 825 E HN 0.439 nan 8.360 nan 0.000 0.479 826 N N 1.575 120.256 118.700 -0.033 0.000 2.171 826 N HA -0.096 4.645 4.740 0.001 0.000 0.184 826 N C 1.722 177.172 175.510 -0.101 0.000 1.021 826 N CA 1.179 54.174 53.050 -0.092 0.000 0.854 826 N CB -0.175 38.281 38.487 -0.052 0.000 0.994 826 N HN 0.388 nan 8.380 nan 0.000 0.426 827 E N 0.780 120.999 120.200 0.030 0.000 2.110 827 E HA -0.145 4.205 4.350 0.001 0.000 0.193 827 E C 1.890 178.497 176.600 0.012 0.000 0.988 827 E CA 0.573 57.058 56.400 0.142 0.000 0.804 827 E CB -0.080 29.932 29.700 0.520 0.000 0.745 827 E HN 0.106 nan 8.360 nan 0.000 0.458 828 L N 1.487 122.690 121.223 -0.033 0.000 2.056 828 L HA -0.167 4.173 4.340 0.001 0.000 0.207 828 L C 2.246 179.006 176.870 -0.183 0.000 1.078 828 L CA 1.866 56.645 54.840 -0.100 0.000 0.749 828 L CB -0.331 41.764 42.059 0.060 0.000 0.901 828 L HN 0.067 nan 8.230 nan 0.000 0.433 829 E N -0.724 119.197 120.200 -0.465 0.000 2.058 829 E HA -0.290 4.061 4.350 0.001 0.000 0.194 829 E C 2.218 178.689 176.600 -0.216 0.000 0.997 829 E CA 1.749 57.766 56.400 -0.639 0.000 0.801 829 E CB -0.303 28.919 29.700 -0.798 0.000 0.746 829 E HN 0.442 nan 8.360 nan 0.000 0.450 830 L N 0.973 122.075 121.223 -0.201 0.000 2.017 830 L HA -0.028 4.312 4.340 0.001 0.000 0.208 830 L C 1.237 178.062 176.870 -0.075 0.000 1.073 830 L CA 1.128 55.867 54.840 -0.168 0.000 0.745 830 L CB -0.554 41.270 42.059 -0.391 0.000 0.894 830 L HN 0.246 nan 8.230 nan 0.000 0.432 834 G N 1.604 110.425 108.800 0.036 0.000 2.562 834 G HA2 -0.200 3.761 3.960 0.001 0.000 0.250 834 G HA3 -0.200 3.761 3.960 0.001 0.000 0.250 834 G C -0.715 174.330 174.900 0.241 0.000 1.269 834 G CA 0.125 45.291 45.100 0.109 0.000 0.919 834 G HN 0.540 nan 8.290 nan 0.000 0.574 835 L N 1.036 122.391 121.223 0.220 0.000 2.334 835 L HA 0.672 5.013 4.340 0.001 0.000 0.276 835 L C 1.232 178.186 176.870 0.141 0.000 1.014 835 L CA -0.443 54.462 54.840 0.108 0.000 0.815 835 L CB 1.863 43.897 42.059 -0.041 0.000 1.268 835 L HN 1.004 nan 8.230 nan 0.000 0.428 836 G N 0.361 109.015 108.800 -0.243 0.000 2.444 836 G HA2 0.448 4.409 3.960 0.001 0.000 0.268 836 G HA3 0.448 4.409 3.960 0.001 0.000 0.268 836 G C -1.184 173.598 174.900 -0.196 0.000 1.203 836 G CA 0.131 44.987 45.100 -0.407 0.000 0.835 836 G HN 0.598 nan 8.290 nan 0.000 0.543 837 D N -0.656 119.653 120.400 -0.151 0.000 2.725 837 D HA 0.368 5.009 4.640 0.001 0.000 0.292 837 D C -1.200 175.063 176.300 -0.062 0.000 1.288 837 D CA -0.313 53.641 54.000 -0.076 0.000 0.784 837 D CB 1.957 42.756 40.800 -0.002 0.000 1.308 837 D HN 0.301 nan 8.370 nan 0.000 0.429 838 V N 1.508 121.432 119.914 0.016 0.000 2.495 838 V HA 0.321 4.442 4.120 0.001 0.000 0.298 838 V C -0.307 175.883 176.094 0.161 0.000 1.031 838 V CA -0.840 61.497 62.300 0.061 0.000 0.871 838 V CB 1.695 33.544 31.823 0.043 0.000 0.988 838 V HN 0.492 nan 8.190 nan 0.000 0.432 839 D N 3.392 123.904 120.400 0.187 0.000 2.359 839 D HA 0.129 4.770 4.640 0.001 0.000 0.250 839 D C 0.963 177.412 176.300 0.249 0.000 1.264 839 D CA 0.108 54.222 54.000 0.191 0.000 0.911 839 D CB 1.518 42.422 40.800 0.173 0.000 1.056 839 D HN 0.264 nan 8.370 nan 0.000 0.499 840 V N 4.275 124.327 119.914 0.231 0.000 2.490 840 V HA -0.220 3.901 4.120 0.001 0.000 0.250 840 V C 2.304 178.401 176.094 0.005 0.000 1.061 840 V CA 1.338 63.769 62.300 0.218 0.000 1.064 840 V CB -0.684 31.239 31.823 0.166 0.000 0.670 840 V HN 0.519 nan 8.190 nan 0.000 0.461 841 N N 0.868 119.570 118.700 0.003 0.000 2.058 841 N HA -0.201 4.540 4.740 0.001 0.000 0.191 841 N C 1.671 177.156 175.510 -0.041 0.000 1.037 841 N CA 1.965 54.976 53.050 -0.066 0.000 0.848 841 N CB -0.402 38.070 38.487 -0.025 0.000 1.021 841 N HN 0.540 nan 8.380 nan 0.000 0.422 842 D N -0.689 119.767 120.400 0.094 0.000 2.123 842 D HA -0.179 4.462 4.640 0.001 0.000 0.196 842 D C 1.706 178.147 176.300 0.236 0.000 0.992 842 D CA 0.955 55.106 54.000 0.251 0.000 0.833 842 D CB -0.305 40.688 40.800 0.322 0.000 0.954 842 D HN 0.350 nan 8.370 nan 0.000 0.455 843 W N 2.023 123.124 121.300 -0.331 0.000 2.315 843 W HA -0.127 4.533 4.660 0.001 0.000 0.323 843 W C 2.525 178.665 176.519 -0.631 0.000 1.233 843 W CA 1.621 58.394 57.345 -0.952 0.000 1.267 843 W CB -1.137 27.784 29.460 -0.899 0.000 1.160 843 W HN 0.003 nan 8.180 nan 0.000 0.474 844 R N 0.209 120.307 120.500 -0.670 0.000 2.091 844 R HA -0.206 4.135 4.340 0.001 0.000 0.238 844 R C 2.340 178.346 176.300 -0.490 0.000 1.136 844 R CA 1.996 57.387 56.100 -1.181 0.000 0.959 844 R CB -0.690 28.727 30.300 -1.471 0.000 0.856 844 R HN 0.282 nan 8.270 nan 0.000 0.437 845 Q N -0.911 118.683 119.800 -0.343 0.000 2.291 845 Q HA -0.151 4.189 4.340 0.001 0.000 0.206 845 Q C 0.281 175.989 176.000 -0.486 0.000 0.976 845 Q CA 1.271 56.843 55.803 -0.385 0.000 0.875 845 Q CB 0.198 28.668 28.738 -0.447 0.000 0.927 845 Q HN 0.619 nan 8.270 nan 0.000 0.450 846 H N -1.496 117.578 119.070 0.006 0.000 2.475 846 H HA 0.282 4.839 4.556 0.001 0.000 0.276 846 H C -0.576 174.836 175.328 0.139 0.000 1.126 846 H CA -0.310 55.793 56.048 0.093 0.000 1.023 846 H CB 0.845 30.712 29.762 0.175 0.000 1.669 846 H HN -0.095 nan 8.280 nan 0.000 0.573 847 S N 1.084 116.858 115.700 0.123 0.000 2.549 847 S HA 0.465 4.935 4.470 0.001 0.000 0.297 847 S C -0.346 174.094 174.600 -0.268 0.000 1.115 847 S CA -0.704 57.570 58.200 0.123 0.000 1.059 847 S CB 1.578 64.981 63.200 0.339 0.000 1.046 847 S HN 0.121 nan 8.310 nan 0.000 0.506 848 I N 2.082 122.459 120.570 -0.322 0.000 2.603 848 I HA 0.457 4.628 4.170 0.001 0.000 0.300 848 I C -1.117 174.675 176.117 -0.542 0.000 1.017 848 I CA -1.000 60.067 61.300 -0.387 0.000 1.098 848 I CB 1.253 39.181 38.000 -0.120 0.000 1.279 848 I HN 0.578 nan 8.210 nan 0.000 0.437 849 Y N 3.751 124.101 120.300 0.082 0.000 2.429 849 Y HA 0.622 5.172 4.550 0.001 0.000 0.342 849 Y C 0.197 176.118 175.900 0.034 0.000 1.004 849 Y CA -0.815 57.332 58.100 0.079 0.000 1.075 849 Y CB 1.783 40.312 38.460 0.116 0.000 1.214 849 Y HN 0.317 nan 8.280 nan 0.000 0.455 850 K N 0.660 121.147 120.400 0.146 0.000 2.512 850 K HA 0.283 4.604 4.320 0.001 0.000 0.263 850 K C -0.656 175.898 176.600 -0.076 0.000 0.966 850 K CA -1.263 55.029 56.287 0.010 0.000 0.851 850 K CB 2.122 34.592 32.500 -0.050 0.000 1.395 850 K HN 0.611 nan 8.250 nan 0.000 0.440 851 N N 0.111 118.751 118.700 -0.099 0.000 2.735 851 N HA -0.225 4.516 4.740 0.001 0.000 0.248 851 N C 0.313 175.689 175.510 -0.224 0.000 1.083 851 N CA 1.696 54.654 53.050 -0.154 0.000 0.703 851 N CB -1.049 37.332 38.487 -0.177 0.000 1.005 851 N HN 1.013 nan 8.380 nan 0.000 0.550 852 G N -3.318 105.398 108.800 -0.139 0.000 2.231 852 G HA2 -0.262 3.698 3.960 0.001 0.000 0.206 852 G HA3 -0.262 3.698 3.960 0.001 0.000 0.206 852 G C -0.124 174.772 174.900 -0.007 0.000 0.996 852 G CA 0.056 45.097 45.100 -0.099 0.000 0.645 852 G HN 0.312 nan 8.290 nan 0.000 0.498 853 Y N 1.016 121.266 120.300 -0.083 0.000 2.326 853 Y HA 0.654 5.204 4.550 0.001 0.000 0.324 853 Y C 1.263 177.148 175.900 -0.025 0.000 1.291 853 Y CA -1.095 56.902 58.100 -0.171 0.000 1.348 853 Y CB 0.952 39.263 38.460 -0.247 0.000 1.294 853 Y HN 0.852 nan 8.280 nan 0.000 0.525 854 C N -1.570 117.746 119.300 0.027 0.000 3.275 854 C HA 0.339 4.800 4.460 0.001 0.000 0.340 854 C C -2.138 172.649 174.990 -0.338 0.000 1.366 854 C CA -1.718 57.281 59.018 -0.031 0.000 1.227 854 C CB 1.414 29.198 27.740 0.073 0.000 1.512 854 C HN 0.461 nan 8.230 nan 0.000 0.461 855 P HA -0.151 nan 4.420 nan 0.000 0.216 855 P C 1.100 178.327 177.300 -0.120 0.000 1.153 855 P CA 2.459 65.454 63.100 -0.176 0.000 0.858 855 P CB -0.163 31.549 31.700 0.020 0.000 0.789 856 N N -2.441 116.214 118.700 -0.075 0.000 2.467 856 N HA -0.117 4.624 4.740 0.001 0.000 0.184 856 N C 0.806 176.251 175.510 -0.109 0.000 1.106 856 N CA -0.147 52.858 53.050 -0.075 0.000 0.892 856 N CB -0.515 37.936 38.487 -0.060 0.000 0.969 856 N HN 0.119 nan 8.380 nan 0.000 0.454 857 H N 2.502 121.445 119.070 -0.212 0.000 3.004 857 H HA 0.047 4.604 4.556 0.001 0.000 0.316 857 H C -1.234 173.859 175.328 -0.392 0.000 1.014 857 H CA -1.179 54.717 56.048 -0.252 0.000 1.454 857 H CB 1.402 31.020 29.762 -0.239 0.000 1.472 857 H HN 0.153 nan 8.280 nan 0.000 0.571 858 P HA -0.215 nan 4.420 nan 0.000 0.216 858 P C 1.707 178.301 177.300 -1.175 0.000 1.154 858 P CA 0.981 63.582 63.100 -0.832 0.000 0.865 858 P CB 0.273 31.410 31.700 -0.938 0.000 0.789 859 V N 0.089 119.625 119.914 -0.630 0.000 2.427 859 V HA -0.199 3.922 4.120 0.001 0.000 0.248 859 V C 2.636 178.529 176.094 -0.334 0.000 1.051 859 V CA 1.436 63.452 62.300 -0.474 0.000 1.048 859 V CB -0.976 30.577 31.823 -0.450 0.000 0.666 859 V HN -0.016 nan 8.190 nan 0.000 0.456 860 I N -0.081 120.220 120.570 -0.449 0.000 2.202 860 I HA -0.198 3.972 4.170 0.001 0.000 0.242 860 I C 2.603 178.747 176.117 0.045 0.000 1.091 860 I CA 1.487 62.607 61.300 -0.299 0.000 1.368 860 I CB -1.423 36.287 38.000 -0.482 0.000 1.058 860 I HN 0.427 nan 8.210 nan 0.000 0.410 861 Q N -0.455 119.343 119.800 -0.003 0.000 2.084 861 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 861 Q C 2.233 178.408 176.000 0.292 0.000 0.978 861 Q CA 1.501 57.381 55.803 0.128 0.000 0.844 861 Q CB -0.257 28.487 28.738 0.009 0.000 0.898 861 Q HN 0.500 nan 8.270 nan 0.000 0.426 862 W N 0.364 121.778 121.300 0.189 0.000 2.335 862 W HA -0.190 4.470 4.660 0.001 0.000 0.311 862 W C 2.091 178.765 176.519 0.258 0.000 1.213 862 W CA 0.322 57.879 57.345 0.353 0.000 1.274 862 W CB -1.430 28.282 29.460 0.420 0.000 1.148 862 W HN 0.131 nan 8.180 nan 0.000 0.498 863 F N -0.464 119.584 119.950 0.164 0.000 2.043 863 F HA -0.240 4.288 4.527 0.001 0.000 0.297 863 F C 2.171 177.847 175.800 -0.207 0.000 1.121 863 F CA 2.153 60.074 58.000 -0.131 0.000 1.199 863 F CB -1.065 37.684 39.000 -0.418 0.000 0.968 863 F HN -0.204 nan 8.300 nan 0.000 0.478 864 W N 0.496 121.831 121.300 0.059 0.000 2.363 864 W HA -0.168 4.492 4.660 0.001 0.000 0.296 864 W C 2.525 178.981 176.519 -0.105 0.000 1.212 864 W CA 1.148 58.428 57.345 -0.109 0.000 1.260 864 W CB -0.489 28.986 29.460 0.025 0.000 1.131 864 W HN -0.054 nan 8.180 nan 0.000 0.530 865 K N 1.091 121.624 120.400 0.222 0.000 2.057 865 K HA -0.127 4.194 4.320 0.001 0.000 0.207 865 K C 2.032 178.725 176.600 0.155 0.000 1.049 865 K CA 1.909 58.299 56.287 0.173 0.000 0.931 865 K CB -0.830 31.755 32.500 0.142 0.000 0.714 865 K HN 0.005 nan 8.250 nan 0.000 0.440 866 A N 0.062 122.973 122.820 0.152 0.000 1.902 866 A HA -0.108 4.213 4.320 0.001 0.000 0.217 866 A C 2.329 179.821 177.584 -0.155 0.000 1.181 866 A CA 1.861 53.893 52.037 -0.010 0.000 0.623 866 A CB -0.790 18.112 19.000 -0.164 0.000 0.818 866 A HN 0.127 nan 8.150 nan 0.000 0.443 867 V N -0.414 119.301 119.914 -0.333 0.000 2.295 867 V HA -0.242 3.879 4.120 0.001 0.000 0.246 867 V C 2.498 178.545 176.094 -0.079 0.000 1.049 867 V CA 1.990 64.100 62.300 -0.317 0.000 1.024 867 V CB -0.760 30.708 31.823 -0.592 0.000 0.648 867 V HN 0.596 nan 8.190 nan 0.000 0.447 868 L N -0.795 120.422 121.223 -0.010 0.000 2.131 868 L HA -0.031 4.309 4.340 0.001 0.000 0.210 868 L C 1.229 178.119 176.870 0.033 0.000 1.092 868 L CA 1.540 56.404 54.840 0.040 0.000 0.759 868 L CB -0.225 41.868 42.059 0.057 0.000 0.903 868 L HN 0.170 nan 8.230 nan 0.000 0.435 872 A N 0.702 123.559 122.820 0.063 0.000 1.909 872 A HA -0.351 3.969 4.320 0.001 0.000 0.221 872 A C 1.819 179.420 177.584 0.028 0.000 1.223 872 A CA 2.552 54.610 52.037 0.035 0.000 0.658 872 A CB -1.041 17.956 19.000 -0.004 0.000 0.831 872 A HN 0.754 nan 8.150 nan 0.000 0.462 873 E N -0.552 119.657 120.200 0.016 0.000 2.097 873 E HA -0.246 4.105 4.350 0.001 0.000 0.196 873 E C 2.090 178.713 176.600 0.038 0.000 1.000 873 E CA 1.674 58.081 56.400 0.012 0.000 0.804 873 E CB -0.109 29.585 29.700 -0.011 0.000 0.740 873 E HN 0.681 nan 8.360 nan 0.000 0.454 874 K N -0.131 120.294 120.400 0.042 0.000 2.062 874 K HA -0.062 4.259 4.320 0.001 0.000 0.205 874 K C 2.334 178.995 176.600 0.102 0.000 1.051 874 K CA 0.658 56.975 56.287 0.050 0.000 0.941 874 K CB -0.029 32.485 32.500 0.023 0.000 0.719 874 K HN 0.029 nan 8.250 nan 0.000 0.440 875 R N 0.783 121.361 120.500 0.131 0.000 2.096 875 R HA -0.131 4.209 4.340 0.001 0.000 0.240 875 R C 2.312 178.762 176.300 0.250 0.000 1.139 875 R CA 1.527 57.777 56.100 0.250 0.000 0.952 875 R CB -0.491 29.969 30.300 0.267 0.000 0.854 875 R HN 0.210 nan 8.270 nan 0.000 0.436 876 I N -0.004 120.643 120.570 0.128 0.000 2.208 876 I HA -0.302 3.869 4.170 0.001 0.000 0.245 876 I C 2.748 178.947 176.117 0.137 0.000 1.097 876 I CA 1.263 62.612 61.300 0.083 0.000 1.363 876 I CB -0.304 37.721 38.000 0.042 0.000 1.051 876 I HN 0.164 nan 8.210 nan 0.000 0.413 877 R N 0.834 121.416 120.500 0.136 0.000 2.096 877 R HA -0.202 4.139 4.340 0.001 0.000 0.235 877 R C 2.343 178.784 176.300 0.235 0.000 1.127 877 R CA 1.343 57.532 56.100 0.148 0.000 0.968 877 R CB -0.232 30.122 30.300 0.090 0.000 0.861 877 R HN 0.227 nan 8.270 nan 0.000 0.440 878 L N 0.790 122.176 121.223 0.273 0.000 2.046 878 L HA -0.139 4.202 4.340 0.001 0.000 0.208 878 L C 1.977 179.188 176.870 0.568 0.000 1.077 878 L CA 1.569 56.660 54.840 0.418 0.000 0.747 878 L CB -0.604 41.691 42.059 0.393 0.000 0.896 878 L HN 0.280 nan 8.230 nan 0.000 0.432 879 L N -0.542 120.961 121.223 0.468 0.000 2.056 879 L HA -0.202 4.139 4.340 0.001 0.000 0.207 879 L C 2.539 179.596 176.870 0.311 0.000 1.078 879 L CA 2.101 57.160 54.840 0.366 0.000 0.749 879 L CB -0.841 41.213 42.059 -0.008 0.000 0.901 879 L HN 0.578 nan 8.230 nan 0.000 0.433 880 Q N -1.521 118.426 119.800 0.245 0.000 2.079 880 Q HA -0.252 4.089 4.340 0.001 0.000 0.200 880 Q C 2.252 178.395 176.000 0.238 0.000 0.974 880 Q CA 1.838 57.757 55.803 0.194 0.000 0.840 880 Q CB -0.383 28.447 28.738 0.153 0.000 0.898 880 Q HN 0.516 nan 8.270 nan 0.000 0.430 881 F N 0.358 120.401 119.950 0.153 0.000 2.087 881 F HA -0.256 4.271 4.527 0.001 0.000 0.299 881 F C 1.809 177.700 175.800 0.152 0.000 1.100 881 F CA 1.596 59.679 58.000 0.138 0.000 1.226 881 F CB -0.361 38.731 39.000 0.154 0.000 0.983 881 F HN -0.056 nan 8.300 nan 0.000 0.479 882 V N -0.579 119.449 119.914 0.189 0.000 2.535 882 V HA -0.155 3.966 4.120 0.001 0.000 0.246 882 V C 2.262 178.394 176.094 0.063 0.000 1.045 882 V CA 2.032 64.374 62.300 0.069 0.000 1.058 882 V CB -0.673 31.381 31.823 0.386 0.000 0.689 882 V HN 0.598 nan 8.190 nan 0.000 0.461 883 T N -3.756 110.898 114.554 0.168 0.000 3.001 883 T HA 0.361 4.711 4.350 0.001 0.000 0.251 883 T C 1.572 176.302 174.700 0.051 0.000 1.040 883 T CA 1.062 63.239 62.100 0.130 0.000 0.985 883 T CB 0.964 69.948 68.868 0.194 0.000 1.011 883 T HN 0.836 nan 8.240 nan 0.000 0.509 884 G N 0.324 109.148 108.800 0.040 0.000 2.217 884 G HA2 -0.191 3.769 3.960 0.001 0.000 0.246 884 G HA3 -0.191 3.769 3.960 0.001 0.000 0.246 884 G C 0.191 175.107 174.900 0.026 0.000 0.990 884 G CA 0.332 45.441 45.100 0.015 0.000 0.627 884 G HN 0.994 nan 8.290 nan 0.000 0.522 885 T N -0.769 113.807 114.554 0.036 0.000 2.900 885 T HA 0.602 4.952 4.350 0.001 0.000 0.303 885 T C 1.140 175.858 174.700 0.030 0.000 1.142 885 T CA 0.924 63.032 62.100 0.014 0.000 1.007 885 T CB 1.506 70.350 68.868 -0.039 0.000 1.156 885 T HN 1.021 nan 8.240 nan 0.000 0.490 886 S N 2.458 118.186 115.700 0.046 0.000 2.605 886 S HA 0.185 4.655 4.470 0.001 0.000 0.217 886 S C 0.667 175.283 174.600 0.026 0.000 0.958 886 S CA -0.599 57.650 58.200 0.081 0.000 0.919 886 S CB -0.379 62.935 63.200 0.190 0.000 0.780 886 S HN 0.778 nan 8.310 nan 0.000 0.507 887 R N 0.303 120.770 120.500 -0.056 0.000 2.486 887 R HA 0.717 5.058 4.340 0.001 0.000 0.286 887 R C -1.210 174.936 176.300 -0.257 0.000 0.999 887 R CA -0.763 55.243 56.100 -0.156 0.000 0.993 887 R CB 1.037 31.185 30.300 -0.253 0.000 1.084 887 R HN 0.036 nan 8.270 nan 0.000 0.487 888 V N 3.518 123.242 119.914 -0.317 0.000 2.483 888 V HA 0.321 4.442 4.120 0.001 0.000 0.295 888 V C -1.715 174.176 176.094 -0.337 0.000 1.035 888 V CA -1.905 60.109 62.300 -0.477 0.000 0.896 888 V CB 1.329 32.814 31.823 -0.563 0.000 0.986 888 V HN 0.832 nan 8.190 nan 0.000 0.447 892 G N 0.556 109.289 108.800 -0.112 0.000 2.627 892 G HA2 -0.298 3.663 3.960 0.001 0.000 0.214 892 G HA3 -0.298 3.663 3.960 0.001 0.000 0.214 892 G C 0.114 174.890 174.900 -0.208 0.000 1.331 892 G CA -0.381 44.635 45.100 -0.140 0.000 0.891 892 G HN 0.046 nan 8.290 nan 0.000 0.539 893 F N 1.504 121.368 119.950 -0.144 0.000 2.502 893 F HA 0.230 4.758 4.527 0.001 0.000 0.298 893 F C 2.941 178.658 175.800 -0.138 0.000 1.111 893 F CA 1.868 59.813 58.000 -0.092 0.000 1.445 893 F CB -0.166 38.861 39.000 0.046 0.000 1.081 893 F HN 0.673 nan 8.300 nan 0.000 0.558 894 A N -0.297 122.346 122.820 -0.295 0.000 2.070 894 A HA -0.133 4.187 4.320 0.001 0.000 0.220 894 A C 1.698 179.256 177.584 -0.044 0.000 1.159 894 A CA 1.300 53.191 52.037 -0.243 0.000 0.656 894 A CB -0.432 18.344 19.000 -0.374 0.000 0.800 894 A HN 0.392 nan 8.150 nan 0.000 0.453 895 E N -0.735 119.445 120.200 -0.034 0.000 2.496 895 E HA 0.196 4.547 4.350 0.001 0.000 0.200 895 E C -0.791 175.883 176.600 0.123 0.000 1.016 895 E CA -0.501 55.929 56.400 0.049 0.000 0.962 895 E CB 0.087 29.819 29.700 0.054 0.000 1.071 895 E HN 0.412 nan 8.360 nan 0.000 0.457 896 L N 1.327 122.597 121.223 0.077 0.000 2.453 896 L HA 0.060 4.401 4.340 0.001 0.000 0.272 896 L C -0.757 176.172 176.870 0.098 0.000 1.182 896 L CA 0.350 55.257 54.840 0.113 0.000 0.858 896 L CB 0.025 42.194 42.059 0.182 0.000 1.120 896 L HN -0.032 nan 8.230 nan 0.000 0.474 897 Y N 2.903 123.211 120.300 0.013 0.000 2.429 897 Y HA 0.649 5.199 4.550 0.001 0.000 0.342 897 Y C 0.658 176.568 175.900 0.016 0.000 1.004 897 Y CA 0.069 58.177 58.100 0.013 0.000 1.075 897 Y CB 2.026 40.480 38.460 -0.011 0.000 1.214 897 Y HN 0.700 nan 8.280 nan 0.000 0.455 898 G N 0.121 108.985 108.800 0.107 0.000 2.890 898 G HA2 0.221 4.182 3.960 0.001 0.000 0.189 898 G HA3 0.221 4.182 3.960 0.001 0.000 0.189 898 G C 0.593 175.514 174.900 0.035 0.000 1.342 898 G CA -0.318 44.814 45.100 0.052 0.000 1.026 898 G HN 0.568 nan 8.290 nan 0.000 0.579 899 S N -0.471 115.187 115.700 -0.070 0.000 2.368 899 S HA -0.040 4.430 4.470 0.001 0.000 0.224 899 S C 1.789 176.375 174.600 -0.023 0.000 1.029 899 S CA 1.396 59.548 58.200 -0.080 0.000 0.988 899 S CB -0.382 62.702 63.200 -0.193 0.000 0.838 899 S HN 0.870 nan 8.310 nan 0.000 0.462 900 N N 0.527 119.216 118.700 -0.018 0.000 2.908 900 N HA 0.533 5.274 4.740 0.001 0.000 0.316 900 N C 0.413 175.946 175.510 0.039 0.000 1.619 900 N CA 0.241 53.306 53.050 0.024 0.000 1.045 900 N CB -0.312 38.194 38.487 0.032 0.000 1.357 900 N HN 0.599 nan 8.380 nan 0.000 0.501 901 G N 0.483 109.335 108.800 0.086 0.000 2.632 901 G HA2 -0.132 3.829 3.960 0.001 0.000 0.224 901 G HA3 -0.132 3.829 3.960 0.001 0.000 0.224 901 G C -2.788 171.918 174.900 -0.324 0.000 1.341 901 G CA -0.424 44.703 45.100 0.046 0.000 0.880 901 G HN 0.547 nan 8.290 nan 0.000 0.566 902 P HA 0.329 nan 4.420 nan 0.000 0.260 902 P C -0.293 176.827 177.300 -0.301 0.000 1.172 902 P CA 1.029 63.657 63.100 -0.787 0.000 0.760 902 P CB 0.940 32.343 31.700 -0.497 0.000 0.773 903 Q N 3.561 123.248 119.800 -0.188 0.000 2.526 903 Q HA 0.298 4.639 4.340 0.001 0.000 0.238 903 Q C -1.292 174.741 176.000 0.055 0.000 0.866 903 Q CA -0.168 55.621 55.803 -0.023 0.000 0.801 903 Q CB 0.182 28.946 28.738 0.042 0.000 1.380 903 Q HN 0.260 nan 8.270 nan 0.000 0.446 904 L N 3.079 124.348 121.223 0.078 0.000 2.483 904 L HA 0.247 4.588 4.340 0.001 0.000 0.276 904 L C 0.612 177.621 176.870 0.233 0.000 1.213 904 L CA -0.414 54.536 54.840 0.185 0.000 0.843 904 L CB 0.175 42.335 42.059 0.168 0.000 1.107 904 L HN 0.638 nan 8.230 nan 0.000 0.487 905 F N 1.973 122.063 119.950 0.233 0.000 2.604 905 F HA -0.044 4.484 4.527 0.001 0.000 0.393 905 F C 0.367 176.250 175.800 0.138 0.000 1.043 905 F CA 0.540 58.703 58.000 0.272 0.000 1.227 905 F CB 0.269 39.564 39.000 0.492 0.000 1.016 905 F HN 0.365 nan 8.300 nan 0.000 0.556 906 T N 7.920 122.231 114.554 -0.405 0.000 2.848 906 T HA 0.562 4.913 4.350 0.001 0.000 0.285 906 T C -0.459 174.019 174.700 -0.370 0.000 0.995 906 T CA -0.552 61.388 62.100 -0.267 0.000 0.970 906 T CB 1.234 70.004 68.868 -0.164 0.000 0.976 906 T HN 0.383 nan 8.240 nan 0.000 0.441 907 I N 2.552 123.027 120.570 -0.157 0.000 2.382 907 I HA 0.424 4.595 4.170 0.001 0.000 0.286 907 I C 0.055 176.244 176.117 0.119 0.000 1.002 907 I CA -0.664 60.600 61.300 -0.059 0.000 1.135 907 I CB 1.681 39.642 38.000 -0.065 0.000 1.288 907 I HN 0.558 nan 8.210 nan 0.000 0.448 908 E N 6.318 126.551 120.200 0.056 0.000 2.171 908 E HA 0.232 4.582 4.350 0.001 0.000 0.271 908 E C -0.781 175.794 176.600 -0.042 0.000 0.916 908 E CA -0.734 55.666 56.400 0.001 0.000 0.774 908 E CB 1.646 31.304 29.700 -0.069 0.000 1.128 908 E HN 0.535 nan 8.360 nan 0.000 0.403 909 Q N 4.265 123.794 119.800 -0.452 0.000 2.289 909 Q HA 0.139 4.479 4.340 0.001 0.000 0.273 909 Q C -1.583 174.324 176.000 -0.155 0.000 1.029 909 Q CA 0.200 55.592 55.803 -0.685 0.000 0.896 909 Q CB 0.495 28.500 28.738 -1.222 0.000 1.182 909 Q HN 0.577 nan 8.270 nan 0.000 0.385 910 W N 4.479 125.649 121.300 -0.216 0.000 3.363 910 W HA 0.501 5.162 4.660 0.001 0.000 0.306 910 W C -0.661 175.802 176.519 -0.094 0.000 1.253 910 W CA 0.664 57.932 57.345 -0.128 0.000 1.195 910 W CB 0.854 30.270 29.460 -0.073 0.000 1.366 910 W HN 0.962 nan 8.180 nan 0.000 0.551 911 G N 1.966 109.842 108.800 -1.540 0.000 2.782 911 G HA2 0.162 4.123 3.960 0.001 0.000 0.228 911 G HA3 0.162 4.123 3.960 0.001 0.000 0.228 911 G C -0.554 173.917 174.900 -0.715 0.000 1.372 911 G CA -0.259 43.842 45.100 -1.665 0.000 0.862 911 G HN 1.601 nan 8.290 nan 0.000 0.547 912 S N -0.001 115.378 115.700 -0.536 0.000 2.565 912 S HA 0.727 5.198 4.470 0.001 0.000 0.290 912 S C -0.950 173.541 174.600 -0.181 0.000 1.150 912 S CA -0.619 57.416 58.200 -0.275 0.000 1.058 912 S CB 2.062 65.145 63.200 -0.195 0.000 1.032 912 S HN 0.436 nan 8.310 nan 0.000 0.510 913 P HA -0.079 nan 4.420 nan 0.000 0.226 913 P C 0.819 178.258 177.300 0.232 0.000 1.146 913 P CA 0.840 63.962 63.100 0.037 0.000 0.773 913 P CB -0.026 31.739 31.700 0.108 0.000 0.772 914 E N -0.716 119.550 120.200 0.110 0.000 2.489 914 E HA 0.033 4.384 4.350 0.001 0.000 0.193 914 E C 0.289 176.969 176.600 0.133 0.000 1.057 914 E CA 0.375 56.846 56.400 0.118 0.000 0.866 914 E CB -0.078 29.657 29.700 0.058 0.000 0.916 914 E HN 0.290 nan 8.360 nan 0.000 0.500 915 K N 0.999 121.485 120.400 0.143 0.000 2.087 915 K HA 0.430 4.751 4.320 0.001 0.000 0.255 915 K C 0.084 176.884 176.600 0.335 0.000 0.988 915 K CA -0.644 55.760 56.287 0.195 0.000 0.915 915 K CB 1.680 34.264 32.500 0.141 0.000 1.043 915 K HN -0.045 nan 8.250 nan 0.000 0.457 916 L N 2.830 124.241 121.223 0.313 0.000 2.418 916 L HA 0.296 4.637 4.340 0.001 0.000 0.265 916 L C -2.007 175.120 176.870 0.429 0.000 1.143 916 L CA -2.142 52.894 54.840 0.327 0.000 0.809 916 L CB 0.587 42.765 42.059 0.198 0.000 1.124 916 L HN 0.379 nan 8.230 nan 0.000 0.456 917 P HA 0.207 nan 4.420 nan 0.000 0.270 917 P C -1.083 176.448 177.300 0.384 0.000 1.223 917 P CA -0.165 63.193 63.100 0.429 0.000 0.785 917 P CB 0.597 32.550 31.700 0.422 0.000 0.923 918 R N 0.375 120.991 120.500 0.194 0.000 2.867 918 R HA 0.855 5.196 4.340 0.001 0.000 0.268 918 R C -1.013 175.175 176.300 -0.188 0.000 1.014 918 R CA -1.067 55.030 56.100 -0.005 0.000 0.946 918 R CB 2.332 32.435 30.300 -0.328 0.000 1.208 918 R HN 0.501 nan 8.270 nan 0.000 0.477 919 A N 0.783 123.333 122.820 -0.450 0.000 2.401 919 A HA 0.585 4.905 4.320 0.001 0.000 0.310 919 A C -1.473 175.840 177.584 -0.451 0.000 1.075 919 A CA -0.707 51.047 52.037 -0.472 0.000 0.746 919 A CB 1.078 19.581 19.000 -0.829 0.000 1.277 919 A HN 0.774 nan 8.150 nan 0.000 0.425 920 H N 1.373 120.315 119.070 -0.214 0.000 2.673 920 H HA 0.326 4.883 4.556 0.001 0.000 0.293 920 H C 1.342 176.611 175.328 -0.099 0.000 1.065 920 H CA 0.395 56.381 56.048 -0.104 0.000 1.236 920 H CB 1.312 31.116 29.762 0.070 0.000 1.389 920 H HN 0.741 nan 8.280 nan 0.000 0.481 921 T N -1.829 112.668 114.554 -0.096 0.000 2.904 921 T HA -0.192 4.159 4.350 0.001 0.000 0.267 921 T C 2.183 176.825 174.700 -0.097 0.000 1.059 921 T CA 1.014 63.059 62.100 -0.093 0.000 1.137 921 T CB -0.614 68.189 68.868 -0.108 0.000 0.879 921 T HN 0.771 nan 8.240 nan 0.000 0.467 922 C N 0.111 119.292 119.300 -0.198 0.000 2.432 922 C HA 0.241 4.701 4.460 0.001 0.000 0.282 922 C C 1.763 176.488 174.990 -0.442 0.000 1.388 922 C CA -0.518 58.285 59.018 -0.357 0.000 1.777 922 C CB -2.117 25.309 27.740 -0.523 0.000 1.882 922 C HN 0.406 nan 8.230 nan 0.000 0.520 923 F N 1.186 121.128 119.950 -0.014 0.000 2.639 923 F HA 0.327 4.855 4.527 0.001 0.000 0.302 923 F C 0.826 176.592 175.800 -0.056 0.000 1.097 923 F CA -0.748 57.228 58.000 -0.040 0.000 1.294 923 F CB -0.847 38.110 39.000 -0.072 0.000 1.027 923 F HN 0.072 nan 8.300 nan 0.000 0.550 924 N N 1.653 120.403 118.700 0.083 0.000 2.708 924 N HA -0.289 4.451 4.740 0.001 0.000 0.251 924 N C 0.109 175.519 175.510 -0.166 0.000 1.017 924 N CA 0.636 53.704 53.050 0.030 0.000 0.742 924 N CB -0.964 37.600 38.487 0.130 0.000 0.943 924 N HN 0.460 nan 8.380 nan 0.000 0.539 925 R N 0.662 121.088 120.500 -0.123 0.000 2.409 925 R HA 0.398 4.739 4.340 0.001 0.000 0.313 925 R C -0.723 175.455 176.300 -0.203 0.000 0.953 925 R CA -0.796 55.188 56.100 -0.195 0.000 0.849 925 R CB 0.713 30.973 30.300 -0.067 0.000 1.171 925 R HN 0.091 nan 8.270 nan 0.000 0.458 926 L N 4.556 125.597 121.223 -0.303 0.000 2.315 926 L HA 0.270 4.610 4.340 0.001 0.000 0.283 926 L C -0.971 175.861 176.870 -0.063 0.000 1.089 926 L CA 0.142 54.897 54.840 -0.143 0.000 0.833 926 L CB 1.029 43.028 42.059 -0.099 0.000 1.170 926 L HN 0.557 nan 8.230 nan 0.000 0.442 927 D N 5.683 126.067 120.400 -0.027 0.000 2.365 927 D HA 0.240 4.881 4.640 0.001 0.000 0.237 927 D C -0.686 175.758 176.300 0.240 0.000 1.190 927 D CA 0.122 54.140 54.000 0.031 0.000 0.867 927 D CB 1.096 41.702 40.800 -0.323 0.000 1.050 927 D HN 0.294 nan 8.370 nan 0.000 0.491 928 L N 5.294 126.682 121.223 0.274 0.000 2.318 928 L HA 0.434 4.775 4.340 0.001 0.000 0.277 928 L C -2.644 174.344 176.870 0.197 0.000 1.008 928 L CA -2.099 52.898 54.840 0.262 0.000 0.846 928 L CB 1.553 43.713 42.059 0.167 0.000 1.220 928 L HN 0.015 nan 8.230 nan 0.000 0.423 929 P HA 0.156 nan 4.420 nan 0.000 0.269 929 P C -2.596 174.454 177.300 -0.417 0.000 1.215 929 P CA -1.041 61.865 63.100 -0.322 0.000 0.780 929 P CB -0.198 31.175 31.700 -0.545 0.000 0.898 930 P HA 0.080 nan 4.420 nan 0.000 0.244 930 P C -0.761 176.544 177.300 0.007 0.000 1.769 930 P CA -0.080 63.020 63.100 0.000 0.000 1.102 930 P CB -0.475 31.267 31.700 0.069 0.000 1.937 931 Y N 0.736 121.184 120.300 0.247 0.000 2.511 931 Y HA 0.006 4.557 4.550 0.001 0.000 0.347 931 Y C 2.045 178.170 175.900 0.374 0.000 1.257 931 Y CA 0.278 58.526 58.100 0.247 0.000 1.469 931 Y CB 0.280 38.869 38.460 0.216 0.000 1.353 931 Y HN 0.323 nan 8.280 nan 0.000 0.617 932 E N -0.335 120.128 120.200 0.438 0.000 2.400 932 E HA 0.036 4.386 4.350 0.001 0.000 0.195 932 E C 0.040 176.826 176.600 0.310 0.000 1.012 932 E CA 0.817 57.425 56.400 0.348 0.000 0.875 932 E CB 0.340 30.158 29.700 0.197 0.000 0.859 932 E HN 0.709 nan 8.360 nan 0.000 0.498 933 T N -3.560 111.023 114.554 0.049 0.000 2.864 933 T HA 0.192 4.542 4.350 0.001 0.000 0.299 933 T C 0.303 174.374 174.700 -1.048 0.000 1.166 933 T CA -0.876 60.932 62.100 -0.487 0.000 1.007 933 T CB 1.057 69.773 68.868 -0.254 0.000 1.219 933 T HN -0.060 nan 8.240 nan 0.000 0.506 934 F N 1.813 120.741 119.950 -1.703 0.000 2.095 934 F HA -0.020 4.507 4.527 0.001 0.000 0.298 934 F C 2.043 177.521 175.800 -0.536 0.000 1.104 934 F CA 1.974 59.186 58.000 -1.312 0.000 1.232 934 F CB -0.449 37.903 39.000 -1.080 0.000 0.987 934 F HN 0.707 nan 8.300 nan 0.000 0.475 935 E N 0.218 120.112 120.200 -0.510 0.000 2.110 935 E HA -0.201 4.149 4.350 0.001 0.000 0.193 935 E C 1.868 178.207 176.600 -0.435 0.000 0.988 935 E CA 1.484 57.605 56.400 -0.464 0.000 0.804 935 E CB -0.656 28.919 29.700 -0.208 0.000 0.745 935 E HN 0.475 nan 8.360 nan 0.000 0.458 936 D N -0.070 120.119 120.400 -0.352 0.000 2.117 936 D HA -0.123 4.518 4.640 0.001 0.000 0.197 936 D C 1.854 177.858 176.300 -0.494 0.000 0.987 936 D CA 0.637 54.436 54.000 -0.336 0.000 0.829 936 D CB -0.085 40.592 40.800 -0.205 0.000 0.961 936 D HN 0.168 nan 8.370 nan 0.000 0.460 937 L N 0.177 121.169 121.223 -0.386 0.000 2.017 937 L HA -0.139 4.202 4.340 0.001 0.000 0.208 937 L C 2.523 179.192 176.870 -0.336 0.000 1.073 937 L CA 1.429 56.108 54.840 -0.268 0.000 0.745 937 L CB -0.259 41.908 42.059 0.181 0.000 0.894 937 L HN -0.052 nan 8.230 nan 0.000 0.432 938 R N -0.607 119.587 120.500 -0.511 0.000 2.091 938 R HA -0.186 4.155 4.340 0.001 0.000 0.238 938 R C 2.159 178.254 176.300 -0.341 0.000 1.136 938 R CA 1.703 57.505 56.100 -0.497 0.000 0.959 938 R CB -0.110 29.725 30.300 -0.775 0.000 0.856 938 R HN 0.393 nan 8.270 nan 0.000 0.437 939 E N 0.691 120.685 120.200 -0.344 0.000 2.072 939 E HA -0.140 4.210 4.350 0.001 0.000 0.191 939 E C 1.867 178.328 176.600 -0.232 0.000 0.985 939 E CA 1.180 57.428 56.400 -0.253 0.000 0.801 939 E CB -0.048 29.517 29.700 -0.225 0.000 0.750 939 E HN 0.364 nan 8.360 nan 0.000 0.452 940 K N 0.310 120.522 120.400 -0.314 0.000 2.148 940 K HA -0.086 4.234 4.320 0.001 0.000 0.204 940 K C 2.186 178.704 176.600 -0.136 0.000 1.050 940 K CA 0.482 56.608 56.287 -0.267 0.000 0.942 940 K CB -0.140 32.035 32.500 -0.542 0.000 0.724 940 K HN 0.014 nan 8.250 nan 0.000 0.446 941 L N 1.568 122.714 121.223 -0.127 0.000 2.044 941 L HA -0.017 4.323 4.340 0.001 0.000 0.205 941 L C 1.056 177.860 176.870 -0.111 0.000 1.075 941 L CA 1.175 55.989 54.840 -0.044 0.000 0.747 941 L CB -0.230 41.824 42.059 -0.008 0.000 0.903 941 L HN 0.018 nan 8.230 nan 0.000 0.435 945 V N 1.919 121.538 119.914 -0.492 0.000 2.343 945 V HA -0.107 4.013 4.120 0.001 0.000 0.247 945 V C 1.224 177.189 176.094 -0.216 0.000 1.051 945 V CA 2.232 64.299 62.300 -0.388 0.000 1.036 945 V CB -0.632 31.086 31.823 -0.175 0.000 0.654 945 V HN 0.662 nan 8.190 nan 0.000 0.451 946 E N 0.000 120.106 120.200 -0.157 0.000 2.725 946 E HA 0.000 4.351 4.350 0.001 0.000 0.291 946 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 946 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 946 E HN 0.000 nan 8.360 nan 0.000 0.440