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 1zyd_1_B DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVMLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNF XXXXXXXXXK STLFIQMEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLAXXXX XXXXXXXXXX XXXXXXXXXX XXXIGTAMYV DATA SEQUENCE ATEVLDGTGH YNEKIDMYSL GIIFFEMIYP FSTGMERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKM KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PV 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 592 S HA 0.000 nan 4.470 nan 0.000 0.327 592 S C 0.000 174.595 174.600 -0.009 0.000 1.055 592 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 592 S CB 0.000 63.208 63.200 0.013 0.000 0.593 593 L N 2.689 123.915 121.223 0.006 0.000 2.472 593 L HA 0.649 4.988 4.340 -0.002 0.000 0.256 593 L C 1.856 178.690 176.870 -0.060 0.000 1.111 593 L CA -0.341 54.494 54.840 -0.009 0.000 0.800 593 L CB 0.497 42.586 42.059 0.051 0.000 1.286 593 L HN 0.358 nan 8.230 nan 0.000 0.479 594 R N -0.408 119.998 120.500 -0.157 0.000 2.083 594 R HA -0.246 4.093 4.340 -0.002 0.000 0.237 594 R C 1.840 178.097 176.300 -0.072 0.000 1.137 594 R CA 1.938 57.864 56.100 -0.291 0.000 0.951 594 R CB -0.447 29.347 30.300 -0.843 0.000 0.851 594 R HN 0.613 nan 8.270 nan 0.000 0.434 595 Y N 0.529 120.752 120.300 -0.128 0.000 2.089 595 Y HA -0.146 4.403 4.550 -0.002 0.000 0.282 595 Y C 2.149 178.109 175.900 0.099 0.000 1.139 595 Y CA 1.463 59.571 58.100 0.012 0.000 1.123 595 Y CB -0.895 37.407 38.460 -0.264 0.000 0.980 595 Y HN 0.196 nan 8.280 nan 0.000 0.493 596 A N -0.664 122.148 122.820 -0.013 0.000 1.986 596 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 596 A C 2.435 179.963 177.584 -0.093 0.000 1.171 596 A CA 2.581 54.563 52.037 -0.092 0.000 0.640 596 A CB -1.173 17.828 19.000 0.001 0.000 0.811 596 A HN 0.604 nan 8.150 nan 0.000 0.451 597 S N -1.197 114.463 115.700 -0.066 0.000 2.441 597 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 597 S C 1.206 175.738 174.600 -0.114 0.000 1.043 597 S CA 0.940 59.090 58.200 -0.084 0.000 0.948 597 S CB -0.160 62.989 63.200 -0.085 0.000 0.810 597 S HN 0.414 nan 8.310 nan 0.000 0.504 598 D N 0.277 120.619 120.400 -0.097 0.000 2.277 598 D HA 0.350 4.988 4.640 -0.002 0.000 0.209 598 D C -0.287 175.790 176.300 -0.371 0.000 0.970 598 D CA 0.421 54.278 54.000 -0.237 0.000 0.874 598 D CB 0.055 40.668 40.800 -0.311 0.000 0.982 598 D HN 0.370 nan 8.370 nan 0.000 0.504 599 F N 0.469 120.308 119.950 -0.185 0.000 2.541 599 F HA 0.405 4.931 4.527 -0.002 0.000 0.331 599 F C 0.443 176.086 175.800 -0.263 0.000 1.057 599 F CA -1.156 56.737 58.000 -0.178 0.000 0.975 599 F CB 1.352 40.323 39.000 -0.048 0.000 1.246 599 F HN -0.398 nan 8.300 nan 0.000 0.484 600 E N 1.288 121.508 120.200 0.033 0.000 2.235 600 E HA 0.167 4.516 4.350 -0.002 0.000 0.252 600 E C -1.165 175.459 176.600 0.040 0.000 0.886 600 E CA -0.476 55.905 56.400 -0.031 0.000 0.767 600 E CB 1.011 30.675 29.700 -0.060 0.000 1.205 600 E HN 0.686 nan 8.360 nan 0.000 0.421 601 E N 3.995 124.220 120.200 0.040 0.000 2.376 601 E HA 0.049 4.398 4.350 -0.002 0.000 0.266 601 E C 0.424 177.082 176.600 0.096 0.000 1.009 601 E CA 0.316 56.795 56.400 0.131 0.000 0.902 601 E CB 0.729 30.532 29.700 0.172 0.000 0.972 601 E HN 0.650 nan 8.360 nan 0.000 0.439 602 I N 2.534 123.171 120.570 0.111 0.000 3.883 602 I HA 0.305 4.473 4.170 -0.002 0.000 0.305 602 I C 0.262 176.429 176.117 0.083 0.000 1.247 602 I CA 0.045 61.399 61.300 0.091 0.000 1.350 602 I CB 0.740 38.806 38.000 0.110 0.000 1.194 602 I HN 0.460 nan 8.210 nan 0.000 0.441 603 A N 0.386 123.263 122.820 0.095 0.000 2.594 603 A HA 0.584 4.903 4.320 -0.002 0.000 0.296 603 A C -1.250 176.392 177.584 0.097 0.000 1.056 603 A CA -0.384 51.705 52.037 0.086 0.000 0.693 603 A CB 1.114 20.161 19.000 0.077 0.000 1.278 603 A HN -0.179 nan 8.150 nan 0.000 0.408 604 V N 3.306 123.269 119.914 0.082 0.000 2.408 604 V HA 0.193 4.312 4.120 -0.002 0.000 0.267 604 V C 1.102 177.243 176.094 0.079 0.000 1.047 604 V CA 0.043 62.389 62.300 0.076 0.000 0.937 604 V CB 0.682 32.539 31.823 0.057 0.000 0.999 604 V HN 0.809 nan 8.190 nan 0.000 0.472 605 L N 3.937 125.216 121.223 0.093 0.000 2.341 605 L HA 0.395 4.734 4.340 -0.002 0.000 0.214 605 L C 1.082 177.997 176.870 0.075 0.000 1.115 605 L CA 0.828 55.729 54.840 0.103 0.000 0.820 605 L CB 0.042 42.186 42.059 0.142 0.000 0.944 605 L HN 0.816 nan 8.230 nan 0.000 0.452 606 G N -0.576 108.259 108.800 0.057 0.000 2.691 606 G HA2 0.407 4.366 3.960 -0.002 0.000 0.298 606 G HA3 0.407 4.366 3.960 -0.002 0.000 0.298 606 G C -1.886 173.028 174.900 0.024 0.000 1.471 606 G CA -0.407 44.716 45.100 0.039 0.000 0.912 606 G HN -0.189 nan 8.290 nan 0.000 0.553 607 Q N 0.578 120.385 119.800 0.011 0.000 2.381 607 Q HA 0.628 4.967 4.340 -0.002 0.000 0.263 607 Q C 0.562 176.556 176.000 -0.010 0.000 1.030 607 Q CA 0.027 55.829 55.803 -0.001 0.000 0.772 607 Q CB 1.250 29.985 28.738 -0.005 0.000 1.232 607 Q HN 0.893 nan 8.270 nan 0.000 0.476 608 G N 1.064 109.858 108.800 -0.010 0.000 2.531 608 G HA2 0.534 4.493 3.960 -0.002 0.000 0.281 608 G HA3 0.534 4.493 3.960 -0.002 0.000 0.281 608 G C 0.330 175.200 174.900 -0.050 0.000 1.382 608 G CA -0.091 45.002 45.100 -0.011 0.000 1.045 608 G HN 0.711 nan 8.290 nan 0.000 0.533 609 A N -0.916 121.864 122.820 -0.067 0.000 1.826 609 A HA 0.201 4.520 4.320 -0.002 0.000 0.214 609 A C 1.979 179.370 177.584 -0.322 0.000 1.212 609 A CA 1.409 53.304 52.037 -0.236 0.000 0.605 609 A CB -0.560 18.261 19.000 -0.299 0.000 0.861 609 A HN 0.478 nan 8.150 nan 0.000 0.447 610 F N -0.615 119.326 119.950 -0.015 0.000 2.387 610 F HA 0.346 4.872 4.527 -0.003 0.000 0.294 610 F C 1.591 177.359 175.800 -0.054 0.000 1.093 610 F CA 0.530 58.517 58.000 -0.020 0.000 1.420 610 F CB -0.109 38.915 39.000 0.039 0.000 1.086 610 F HN 0.415 nan 8.300 nan 0.000 0.531 611 G N -0.776 108.092 108.800 0.113 0.000 3.086 611 G HA2 0.631 4.590 3.960 -0.002 0.000 0.282 611 G HA3 0.631 4.590 3.960 -0.002 0.000 0.282 611 G C -1.670 173.215 174.900 -0.025 0.000 1.343 611 G CA -0.677 44.422 45.100 -0.002 0.000 0.895 611 G HN 0.100 nan 8.290 nan 0.000 0.557 612 Q N -1.755 118.006 119.800 -0.065 0.000 2.501 612 Q HA 0.713 5.051 4.340 -0.002 0.000 0.288 612 Q C -1.904 174.068 176.000 -0.047 0.000 1.051 612 Q CA -0.968 54.811 55.803 -0.040 0.000 0.788 612 Q CB 2.503 31.222 28.738 -0.032 0.000 1.469 612 Q HN 0.405 nan 8.270 nan 0.000 0.416 613 V N 1.671 121.583 119.914 -0.003 0.000 2.409 613 V HA 0.647 4.766 4.120 -0.002 0.000 0.291 613 V C -0.310 175.816 176.094 0.054 0.000 1.020 613 V CA -0.574 61.736 62.300 0.016 0.000 0.848 613 V CB 1.333 33.185 31.823 0.049 0.000 0.990 613 V HN 0.675 nan 8.190 nan 0.000 0.430 614 V N 2.241 122.194 119.914 0.065 0.000 2.962 614 V HA 0.700 4.819 4.120 -0.002 0.000 0.313 614 V C -0.567 175.623 176.094 0.159 0.000 1.099 614 V CA -1.065 61.303 62.300 0.113 0.000 0.971 614 V CB 1.971 33.867 31.823 0.122 0.000 1.028 614 V HN 0.829 nan 8.190 nan 0.000 0.430 615 K N 2.524 123.023 120.400 0.165 0.000 2.172 615 K HA 0.833 5.152 4.320 -0.002 0.000 0.276 615 K C -0.428 176.270 176.600 0.164 0.000 1.013 615 K CA 0.161 56.534 56.287 0.144 0.000 0.913 615 K CB 1.344 33.862 32.500 0.030 0.000 1.055 615 K HN 1.387 nan 8.250 nan 0.000 0.461 616 A N 3.810 126.757 122.820 0.211 0.000 2.572 616 A HA 0.442 4.761 4.320 -0.002 0.000 0.295 616 A C -1.495 176.197 177.584 0.179 0.000 1.072 616 A CA -0.906 51.279 52.037 0.246 0.000 0.691 616 A CB 1.423 20.666 19.000 0.406 0.000 1.291 616 A HN 0.847 nan 8.150 nan 0.000 0.404 617 R N 1.701 122.184 120.500 -0.028 0.000 2.294 617 R HA 0.281 4.620 4.340 -0.002 0.000 0.319 617 R C -0.834 175.363 176.300 -0.172 0.000 0.984 617 R CA -0.564 55.325 56.100 -0.351 0.000 0.861 617 R CB 0.704 30.610 30.300 -0.655 0.000 1.104 617 R HN 0.763 nan 8.270 nan 0.000 0.451 618 N N 3.669 122.253 118.700 -0.193 0.000 2.401 618 N HA 0.037 4.776 4.740 -0.002 0.000 0.255 618 N C 0.477 175.757 175.510 -0.383 0.000 1.110 618 N CA 0.250 52.990 53.050 -0.516 0.000 0.949 618 N CB 1.609 39.880 38.487 -0.360 0.000 1.110 618 N HN 0.739 nan 8.380 nan 0.000 0.490 619 A N 4.303 126.883 122.820 -0.400 0.000 1.940 619 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 619 A C 1.864 179.314 177.584 -0.223 0.000 1.176 619 A CA 1.062 52.941 52.037 -0.263 0.000 0.631 619 A CB -0.272 18.591 19.000 -0.228 0.000 0.814 619 A HN 0.635 nan 8.150 nan 0.000 0.446 620 L N 0.007 121.071 121.223 -0.265 0.000 2.362 620 L HA -0.070 4.269 4.340 -0.002 0.000 0.219 620 L C 1.084 177.868 176.870 -0.142 0.000 1.134 620 L CA 1.969 56.693 54.840 -0.194 0.000 0.807 620 L CB -0.343 41.589 42.059 -0.212 0.000 0.927 620 L HN 0.747 nan 8.230 nan 0.000 0.447 621 D N -5.038 115.279 120.400 -0.138 0.000 2.567 621 D HA 0.041 4.680 4.640 -0.002 0.000 0.268 621 D C 0.701 176.960 176.300 -0.067 0.000 1.448 621 D CA 0.520 54.474 54.000 -0.077 0.000 0.811 621 D CB -0.056 40.721 40.800 -0.038 0.000 1.192 621 D HN -0.105 nan 8.370 nan 0.000 0.488 622 S N -0.536 115.096 115.700 -0.113 0.000 3.225 622 S HA -0.272 4.196 4.470 -0.002 0.000 0.308 622 S C 0.561 175.076 174.600 -0.142 0.000 1.270 622 S CA 0.995 59.116 58.200 -0.131 0.000 1.011 622 S CB -1.196 61.961 63.200 -0.071 0.000 1.138 622 S HN 0.564 nan 8.310 nan 0.000 0.661 623 R N -0.572 119.864 120.500 -0.106 0.000 2.549 623 R HA 0.574 4.913 4.340 -0.002 0.000 0.267 623 R C -0.612 175.521 176.300 -0.278 0.000 1.045 623 R CA -0.462 55.573 56.100 -0.107 0.000 1.115 623 R CB 0.429 30.645 30.300 -0.140 0.000 1.121 623 R HN 0.175 nan 8.270 nan 0.000 0.543 624 Y N 0.229 120.321 120.300 -0.346 0.000 2.387 624 Y HA 0.376 4.924 4.550 -0.002 0.000 0.330 624 Y C -0.446 175.147 175.900 -0.512 0.000 1.133 624 Y CA -0.419 57.505 58.100 -0.295 0.000 1.152 624 Y CB 0.973 39.226 38.460 -0.345 0.000 1.215 624 Y HN 0.379 nan 8.280 nan 0.000 0.466 625 Y N -0.470 119.978 120.300 0.246 0.000 2.588 625 Y HA 0.696 5.244 4.550 -0.002 0.000 0.343 625 Y C -0.555 175.511 175.900 0.277 0.000 1.065 625 Y CA -1.781 56.492 58.100 0.289 0.000 1.038 625 Y CB 1.742 40.379 38.460 0.296 0.000 1.297 625 Y HN 0.609 nan 8.280 nan 0.000 0.467 626 A N 2.933 126.003 122.820 0.417 0.000 2.253 626 A HA 0.661 4.980 4.320 -0.002 0.000 0.316 626 A C -1.031 176.646 177.584 0.155 0.000 1.327 626 A CA -0.464 51.744 52.037 0.284 0.000 0.917 626 A CB -0.285 18.837 19.000 0.203 0.000 1.162 626 A HN 0.504 nan 8.150 nan 0.000 0.535 627 I N 2.458 123.085 120.570 0.094 0.000 2.315 627 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 627 I C 0.416 176.468 176.117 -0.108 0.000 1.006 627 I CA -0.169 61.098 61.300 -0.055 0.000 1.265 627 I CB 1.198 39.119 38.000 -0.132 0.000 1.387 627 I HN 0.665 nan 8.210 nan 0.000 0.475 628 K N 6.239 126.541 120.400 -0.164 0.000 2.213 628 K HA 0.410 4.728 4.320 -0.002 0.000 0.270 628 K C -0.730 175.677 176.600 -0.322 0.000 1.002 628 K CA -0.612 55.574 56.287 -0.169 0.000 0.868 628 K CB 1.107 33.548 32.500 -0.099 0.000 1.093 628 K HN 0.437 nan 8.250 nan 0.000 0.454 629 K N 3.846 124.035 120.400 -0.351 0.000 2.164 629 K HA 0.503 4.821 4.320 -0.002 0.000 0.258 629 K C -0.826 175.572 176.600 -0.336 0.000 0.951 629 K CA -0.395 55.562 56.287 -0.550 0.000 0.844 629 K CB 1.483 33.627 32.500 -0.592 0.000 1.099 629 K HN 0.471 nan 8.250 nan 0.000 0.435 630 I N 2.427 122.786 120.570 -0.351 0.000 2.529 630 I HA 0.310 4.479 4.170 -0.002 0.000 0.284 630 I C -0.788 175.240 176.117 -0.147 0.000 1.088 630 I CA -0.639 60.561 61.300 -0.167 0.000 1.062 630 I CB 1.907 39.828 38.000 -0.132 0.000 1.218 630 I HN 0.401 nan 8.210 nan 0.000 0.442 631 R N 5.406 125.873 120.500 -0.055 0.000 2.407 631 R HA 0.649 4.987 4.340 -0.002 0.000 0.303 631 R C -1.006 175.346 176.300 0.087 0.000 0.981 631 R CA -0.240 55.844 56.100 -0.025 0.000 0.905 631 R CB 0.961 31.233 30.300 -0.047 0.000 1.099 631 R HN 0.643 nan 8.270 nan 0.000 0.459 632 H N 0.227 119.276 119.070 -0.035 0.000 2.838 632 H HA 0.063 4.618 4.556 -0.002 0.000 0.269 632 H C -1.179 174.123 175.328 -0.042 0.000 1.463 632 H CA -0.050 55.981 56.048 -0.028 0.000 1.141 632 H CB 1.156 30.852 29.762 -0.110 0.000 1.821 632 H HN 0.737 nan 8.280 nan 0.000 0.544 633 T N -0.280 114.509 114.554 0.391 0.000 2.930 633 T HA 0.110 4.459 4.350 -0.002 0.000 0.306 633 T C 1.091 175.835 174.700 0.073 0.000 1.045 633 T CA -0.097 62.102 62.100 0.166 0.000 1.134 633 T CB 0.642 69.610 68.868 0.166 0.000 0.961 633 T HN 0.535 nan 8.240 nan 0.000 0.545 634 E N 0.898 121.119 120.200 0.034 0.000 2.265 634 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 634 E C 1.884 178.481 176.600 -0.006 0.000 0.996 634 E CA 0.992 57.402 56.400 0.017 0.000 0.832 634 E CB 0.031 29.754 29.700 0.038 0.000 0.756 634 E HN 0.898 nan 8.360 nan 0.000 0.491 635 E N 0.852 121.048 120.200 -0.005 0.000 2.106 635 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 635 E C 1.570 178.124 176.600 -0.077 0.000 0.984 635 E CA 1.027 57.412 56.400 -0.025 0.000 0.806 635 E CB 0.267 29.961 29.700 -0.010 0.000 0.750 635 E HN -0.054 nan 8.360 nan 0.000 0.458 636 K N -0.004 120.317 120.400 -0.132 0.000 2.137 636 K HA 0.065 4.383 4.320 -0.002 0.000 0.202 636 K C 1.914 178.360 176.600 -0.257 0.000 1.052 636 K CA 0.437 56.558 56.287 -0.277 0.000 0.961 636 K CB -0.056 32.072 32.500 -0.620 0.000 0.741 636 K HN 0.101 nan 8.250 nan 0.000 0.452 637 L N 0.376 121.489 121.223 -0.183 0.000 2.083 637 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 637 L C 2.345 179.154 176.870 -0.102 0.000 1.083 637 L CA 1.201 55.959 54.840 -0.136 0.000 0.752 637 L CB -0.549 41.468 42.059 -0.071 0.000 0.899 637 L HN 0.213 nan 8.230 nan 0.000 0.433 638 S N -0.282 115.372 115.700 -0.077 0.000 2.387 638 S HA -0.226 4.243 4.470 -0.002 0.000 0.230 638 S C 2.025 176.585 174.600 -0.067 0.000 1.035 638 S CA 2.009 60.176 58.200 -0.054 0.000 1.014 638 S CB -0.387 62.791 63.200 -0.038 0.000 0.836 638 S HN 0.666 nan 8.310 nan 0.000 0.466 639 T N 0.019 114.517 114.554 -0.093 0.000 3.077 639 T HA -0.002 4.346 4.350 -0.002 0.000 0.269 639 T C 1.376 176.024 174.700 -0.088 0.000 1.146 639 T CA 1.119 63.164 62.100 -0.092 0.000 1.091 639 T CB -0.782 68.018 68.868 -0.114 0.000 0.892 639 T HN 0.762 nan 8.240 nan 0.000 0.533 640 I N -3.499 117.018 120.570 -0.088 0.000 4.338 640 I HA 0.378 4.547 4.170 -0.002 0.000 0.329 640 I C 1.713 177.791 176.117 -0.064 0.000 1.378 640 I CA -0.492 60.761 61.300 -0.079 0.000 1.170 640 I CB -0.125 37.820 38.000 -0.091 0.000 1.206 640 I HN 0.026 nan 8.210 nan 0.000 0.432 641 L N 1.095 122.285 121.223 -0.053 0.000 2.042 641 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 641 L C 2.628 179.477 176.870 -0.036 0.000 1.076 641 L CA 1.777 56.595 54.840 -0.036 0.000 0.749 641 L CB -0.675 41.372 42.059 -0.020 0.000 0.893 641 L HN 0.327 nan 8.230 nan 0.000 0.432 642 S N -0.431 115.243 115.700 -0.042 0.000 2.382 642 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 642 S C 1.818 176.382 174.600 -0.061 0.000 1.027 642 S CA 1.295 59.468 58.200 -0.045 0.000 0.991 642 S CB -0.186 62.987 63.200 -0.046 0.000 0.823 642 S HN 0.461 nan 8.310 nan 0.000 0.469 643 E N 0.448 120.605 120.200 -0.071 0.000 2.152 643 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 643 E C 2.027 178.545 176.600 -0.136 0.000 0.983 643 E CA 0.693 57.035 56.400 -0.097 0.000 0.818 643 E CB -0.062 29.587 29.700 -0.085 0.000 0.758 643 E HN 0.254 nan 8.360 nan 0.000 0.467 644 V N 1.178 121.032 119.914 -0.100 0.000 2.307 644 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 644 V C 2.283 178.331 176.094 -0.077 0.000 1.045 644 V CA 1.305 63.551 62.300 -0.089 0.000 1.024 644 V CB -0.361 31.448 31.823 -0.023 0.000 0.651 644 V HN 0.340 nan 8.190 nan 0.000 0.449 645 M N -0.480 119.091 119.600 -0.049 0.000 2.065 645 M HA -0.180 4.299 4.480 -0.002 0.000 0.259 645 M C 2.284 178.547 176.300 -0.063 0.000 1.069 645 M CA 1.980 57.261 55.300 -0.031 0.000 1.110 645 M CB -1.269 31.319 32.600 -0.020 0.000 1.328 645 M HN 0.278 nan 8.290 nan 0.000 0.405 646 L N -0.492 120.676 121.223 -0.091 0.000 2.042 646 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 646 L C 2.523 179.291 176.870 -0.172 0.000 1.076 646 L CA 0.683 55.456 54.840 -0.112 0.000 0.749 646 L CB -0.757 41.236 42.059 -0.111 0.000 0.893 646 L HN 0.222 nan 8.230 nan 0.000 0.432 647 L N 0.269 121.334 121.223 -0.263 0.000 2.012 647 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 647 L C 2.615 179.311 176.870 -0.291 0.000 1.073 647 L CA 2.071 56.631 54.840 -0.467 0.000 0.748 647 L CB -1.183 40.416 42.059 -0.767 0.000 0.891 647 L HN 0.197 nan 8.230 nan 0.000 0.431 648 A N -1.627 121.117 122.820 -0.126 0.000 2.259 648 A HA -0.106 4.213 4.320 -0.002 0.000 0.212 648 A C 2.289 179.872 177.584 -0.003 0.000 1.178 648 A CA 1.356 53.393 52.037 -0.000 0.000 0.734 648 A CB -0.647 18.388 19.000 0.059 0.000 0.774 648 A HN 0.595 nan 8.150 nan 0.000 0.481 649 S N -0.873 114.805 115.700 -0.036 0.000 2.492 649 S HA 0.269 4.738 4.470 -0.002 0.000 0.218 649 S C 0.708 175.324 174.600 0.026 0.000 1.016 649 S CA -0.386 57.810 58.200 -0.006 0.000 0.916 649 S CB -0.492 62.692 63.200 -0.027 0.000 0.791 649 S HN 0.383 nan 8.310 nan 0.000 0.513 650 L N 2.218 123.452 121.223 0.017 0.000 2.479 650 L HA 0.345 4.684 4.340 -0.002 0.000 0.270 650 L C 0.270 177.267 176.870 0.212 0.000 1.236 650 L CA -0.179 54.760 54.840 0.166 0.000 0.823 650 L CB -0.069 42.089 42.059 0.164 0.000 1.098 650 L HN 0.301 nan 8.230 nan 0.000 0.500 651 N N 0.512 119.415 118.700 0.338 0.000 3.151 651 N HA 0.176 4.915 4.740 -0.002 0.000 0.219 651 N C -1.581 173.936 175.510 0.011 0.000 1.434 651 N CA -0.448 52.686 53.050 0.139 0.000 0.767 651 N CB 0.401 38.946 38.487 0.095 0.000 1.564 651 N HN 0.710 nan 8.380 nan 0.000 0.612 652 H N 0.510 119.504 119.070 -0.126 0.000 2.717 652 H HA 0.253 4.808 4.556 -0.002 0.000 0.366 652 H C 1.112 176.325 175.328 -0.192 0.000 1.132 652 H CA -0.471 55.364 56.048 -0.354 0.000 1.180 652 H CB 1.599 31.054 29.762 -0.511 0.000 1.678 652 H HN 0.359 nan 8.280 nan 0.000 0.537 653 Q N 2.818 122.244 119.800 -0.624 0.000 2.439 653 Q HA -0.132 4.207 4.340 -0.002 0.000 0.211 653 Q C -0.117 175.888 176.000 0.008 0.000 0.978 653 Q CA 1.466 57.050 55.803 -0.365 0.000 0.897 653 Q CB 0.080 28.450 28.738 -0.613 0.000 0.956 653 Q HN 0.773 nan 8.270 nan 0.000 0.483 654 Y N 0.044 120.556 120.300 0.354 0.000 2.557 654 Y HA 0.387 4.935 4.550 -0.002 0.000 0.247 654 Y C -0.158 175.890 175.900 0.247 0.000 1.164 654 Y CA -1.065 57.208 58.100 0.289 0.000 1.218 654 Y CB 1.578 40.198 38.460 0.265 0.000 1.210 654 Y HN -0.100 nan 8.280 nan 0.000 0.529 655 V N 1.111 121.271 119.914 0.411 0.000 2.588 655 V HA 0.221 4.340 4.120 -0.002 0.000 0.304 655 V C 0.012 176.318 176.094 0.354 0.000 1.042 655 V CA -1.297 61.226 62.300 0.372 0.000 0.877 655 V CB 2.141 34.190 31.823 0.377 0.000 0.996 655 V HN -0.173 nan 8.190 nan 0.000 0.425 656 V N 5.755 125.920 119.914 0.418 0.000 2.529 656 V HA 0.141 4.260 4.120 -0.002 0.000 0.292 656 V C 0.979 177.283 176.094 0.350 0.000 1.028 656 V CA -0.172 62.338 62.300 0.350 0.000 1.074 656 V CB 0.199 32.248 31.823 0.377 0.000 0.958 656 V HN 0.725 nan 8.190 nan 0.000 0.481 657 R N 3.416 124.003 120.500 0.145 0.000 2.643 657 R HA 0.176 4.515 4.340 -0.002 0.000 0.270 657 R C -1.170 175.092 176.300 -0.063 0.000 1.061 657 R CA 0.004 56.069 56.100 -0.058 0.000 1.107 657 R CB 0.388 30.371 30.300 -0.528 0.000 0.999 657 R HN 0.567 nan 8.270 nan 0.000 0.460 658 Y N 2.287 122.430 120.300 -0.262 0.000 2.555 658 Y HA 0.171 4.720 4.550 -0.002 0.000 0.326 658 Y C 0.381 176.213 175.900 -0.114 0.000 0.984 658 Y CA -0.655 57.377 58.100 -0.114 0.000 1.298 658 Y CB 0.553 38.944 38.460 -0.115 0.000 1.094 658 Y HN 0.537 nan 8.280 nan 0.000 0.500 659 Y N 1.342 121.736 120.300 0.157 0.000 2.153 659 Y HA 0.251 4.800 4.550 -0.002 0.000 0.289 659 Y C 1.375 177.360 175.900 0.141 0.000 1.119 659 Y CA 0.938 59.122 58.100 0.140 0.000 1.116 659 Y CB 0.101 38.624 38.460 0.105 0.000 1.004 659 Y HN 0.473 nan 8.280 nan 0.000 0.501 660 A N -0.788 122.235 122.820 0.338 0.000 2.569 660 A HA 0.900 5.219 4.320 -0.002 0.000 0.290 660 A C -1.501 176.261 177.584 0.297 0.000 1.136 660 A CA -0.216 52.020 52.037 0.333 0.000 0.710 660 A CB 1.199 20.449 19.000 0.417 0.000 1.303 660 A HN 0.290 nan 8.150 nan 0.000 0.413 661 A N -0.354 122.668 122.820 0.338 0.000 2.512 661 A HA 0.714 5.033 4.320 -0.002 0.000 0.294 661 A C -1.307 176.463 177.584 0.310 0.000 1.054 661 A CA -0.060 52.064 52.037 0.145 0.000 0.756 661 A CB 0.277 19.318 19.000 0.068 0.000 1.293 661 A HN 2.125 nan 8.150 nan 0.000 0.395 662 W N 1.125 122.493 121.300 0.113 0.000 3.083 662 W HA 0.762 5.422 4.660 -0.001 0.000 0.333 662 W C -2.099 174.522 176.519 0.170 0.000 1.217 662 W CA -1.093 56.314 57.345 0.104 0.000 1.170 662 W CB 1.130 30.625 29.460 0.057 0.000 1.437 662 W HN 0.545 nan 8.180 nan 0.000 0.557 663 L N 2.932 124.349 121.223 0.322 0.000 2.287 663 L HA 0.398 4.737 4.340 -0.002 0.000 0.287 663 L C 0.185 177.258 176.870 0.338 0.000 1.022 663 L CA -0.525 54.461 54.840 0.244 0.000 0.814 663 L CB 1.329 43.484 42.059 0.160 0.000 1.217 663 L HN 0.610 nan 8.230 nan 0.000 0.420 769 R N 2.281 122.822 120.500 0.068 0.000 2.535 769 R HA 0.068 4.407 4.340 -0.002 0.000 0.233 769 R C -0.509 175.816 176.300 0.042 0.000 1.202 769 R CA 0.040 56.174 56.100 0.057 0.000 1.205 769 R CB -0.892 29.424 30.300 0.027 0.000 1.153 769 R HN 0.588 nan 8.270 nan 0.000 0.512 770 N N 0.920 119.668 118.700 0.080 0.000 2.573 770 N HA -0.189 4.550 4.740 -0.002 0.000 0.275 770 N C -0.113 175.485 175.510 0.146 0.000 1.208 770 N CA 0.553 53.685 53.050 0.138 0.000 0.688 770 N CB -1.731 36.828 38.487 0.119 0.000 0.882 770 N HN 0.119 nan 8.380 nan 0.000 0.548 782 S N 0.117 115.818 115.700 0.002 0.000 2.661 782 S HA 0.616 5.085 4.470 -0.002 0.000 0.285 782 S C -1.131 173.472 174.600 0.006 0.000 1.138 782 S CA -0.743 57.470 58.200 0.022 0.000 0.855 782 S CB 2.165 65.391 63.200 0.044 0.000 1.136 782 S HN 0.494 nan 8.310 nan 0.000 0.484 783 T N 2.038 116.603 114.554 0.018 0.000 2.792 783 T HA 0.514 4.862 4.350 -0.002 0.000 0.280 783 T C -0.983 173.617 174.700 -0.165 0.000 0.990 783 T CA -0.377 61.648 62.100 -0.126 0.000 0.960 783 T CB 0.980 69.719 68.868 -0.215 0.000 0.939 783 T HN 0.365 nan 8.240 nan 0.000 0.439 784 L N 4.158 125.205 121.223 -0.293 0.000 2.292 784 L HA 0.649 4.988 4.340 -0.002 0.000 0.284 784 L C -1.465 175.053 176.870 -0.587 0.000 1.065 784 L CA -0.317 54.358 54.840 -0.274 0.000 0.806 784 L CB 0.036 41.983 42.059 -0.185 0.000 1.175 784 L HN 0.492 nan 8.230 nan 0.000 0.431 785 F N 5.809 125.353 119.950 -0.678 0.000 2.458 785 F HA 0.558 5.084 4.527 -0.001 0.000 0.336 785 F C -0.026 175.266 175.800 -0.846 0.000 1.114 785 F CA -0.463 56.953 58.000 -0.974 0.000 0.987 785 F CB 1.320 39.234 39.000 -1.810 0.000 1.130 785 F HN 0.217 nan 8.300 nan 0.000 0.458 786 I N 3.125 123.441 120.570 -0.423 0.000 2.448 786 I HA 0.229 4.398 4.170 -0.002 0.000 0.281 786 I C -0.583 175.419 176.117 -0.192 0.000 1.027 786 I CA -0.666 60.493 61.300 -0.236 0.000 1.111 786 I CB 1.665 39.604 38.000 -0.102 0.000 1.236 786 I HN 0.553 nan 8.210 nan 0.000 0.452 787 Q N 7.754 127.499 119.800 -0.091 0.000 2.307 787 Q HA 0.487 4.826 4.340 -0.002 0.000 0.259 787 Q C -1.071 175.001 176.000 0.120 0.000 0.998 787 Q CA -0.180 55.647 55.803 0.041 0.000 0.923 787 Q CB 0.889 29.727 28.738 0.166 0.000 1.196 787 Q HN 0.625 nan 8.270 nan 0.000 0.416 788 M N 2.051 121.718 119.600 0.110 0.000 2.777 788 M HA 0.333 4.811 4.480 -0.002 0.000 0.307 788 M C -0.424 176.122 176.300 0.410 0.000 1.228 788 M CA -0.818 54.505 55.300 0.038 0.000 0.871 788 M CB 1.714 34.117 32.600 -0.328 0.000 1.721 788 M HN 0.543 nan 8.290 nan 0.000 0.487 789 E N 1.335 121.747 120.200 0.354 0.000 2.351 789 E HA 0.001 4.350 4.350 -0.002 0.000 0.266 789 E C -1.550 175.147 176.600 0.161 0.000 1.031 789 E CA -0.152 56.500 56.400 0.419 0.000 0.911 789 E CB 0.537 30.415 29.700 0.297 0.000 0.986 789 E HN 0.490 nan 8.360 nan 0.000 0.446 790 Y N 4.933 125.253 120.300 0.033 0.000 2.465 790 Y HA 0.156 4.705 4.550 -0.002 0.000 0.331 790 Y C -0.785 175.034 175.900 -0.136 0.000 1.102 790 Y CA -0.431 57.638 58.100 -0.051 0.000 1.358 790 Y CB 0.401 38.851 38.460 -0.017 0.000 1.213 790 Y HN 0.487 nan 8.280 nan 0.000 0.525 791 C N 6.726 125.373 119.300 -1.087 0.000 2.411 791 C HA 0.361 4.820 4.460 -0.002 0.000 0.330 791 C C -0.284 174.084 174.990 -1.036 0.000 1.224 791 C CA -1.090 57.352 59.018 -0.961 0.000 1.770 791 C CB 0.936 27.940 27.740 -1.228 0.000 2.297 791 C HN 0.715 nan 8.230 nan 0.000 0.507 792 E N 1.458 121.365 120.200 -0.488 0.000 2.415 792 E HA -0.036 4.313 4.350 -0.002 0.000 0.262 792 E C 0.249 176.794 176.600 -0.091 0.000 1.038 792 E CA 0.184 56.454 56.400 -0.218 0.000 0.921 792 E CB 0.293 29.970 29.700 -0.039 0.000 0.950 792 E HN 0.648 nan 8.360 nan 0.000 0.438 793 N N 2.446 121.151 118.700 0.008 0.000 2.892 793 N HA -0.032 4.707 4.740 -0.002 0.000 0.300 793 N C -0.385 175.202 175.510 0.127 0.000 1.211 793 N CA 0.033 53.147 53.050 0.106 0.000 1.158 793 N CB 0.071 38.615 38.487 0.096 0.000 1.455 793 N HN 0.168 nan 8.380 nan 0.000 0.524 794 R N 1.509 122.117 120.500 0.180 0.000 2.569 794 R HA 0.131 4.470 4.340 -0.002 0.000 0.293 794 R C -0.703 175.695 176.300 0.164 0.000 1.186 794 R CA -0.559 55.627 56.100 0.144 0.000 0.956 794 R CB 0.821 31.187 30.300 0.109 0.000 1.196 794 R HN 0.298 nan 8.270 nan 0.000 0.444 795 T N 0.224 114.832 114.554 0.089 0.000 2.893 795 T HA 0.234 4.583 4.350 -0.002 0.000 0.279 795 T C 0.897 175.626 174.700 0.049 0.000 0.991 795 T CA -0.870 61.226 62.100 -0.007 0.000 0.950 795 T CB 0.807 69.589 68.868 -0.143 0.000 1.223 795 T HN 0.368 nan 8.240 nan 0.000 0.585 796 L N -0.218 121.018 121.223 0.021 0.000 2.156 796 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 796 L C 2.267 179.199 176.870 0.104 0.000 1.095 796 L CA 1.466 56.339 54.840 0.055 0.000 0.770 796 L CB -1.480 40.598 42.059 0.032 0.000 0.914 796 L HN 0.808 nan 8.230 nan 0.000 0.439 797 Y N 0.150 120.447 120.300 -0.004 0.000 2.365 797 Y HA -0.265 4.284 4.550 -0.002 0.000 0.287 797 Y C 1.937 177.881 175.900 0.073 0.000 1.162 797 Y CA 2.000 60.116 58.100 0.027 0.000 1.260 797 Y CB -0.202 38.201 38.460 -0.094 0.000 0.976 797 Y HN 0.364 nan 8.280 nan 0.000 0.548 798 D N -0.565 119.947 120.400 0.187 0.000 2.240 798 D HA -0.038 4.601 4.640 -0.002 0.000 0.206 798 D C 2.134 178.482 176.300 0.080 0.000 0.963 798 D CA 0.794 54.878 54.000 0.140 0.000 0.863 798 D CB 0.015 40.899 40.800 0.139 0.000 0.973 798 D HN 0.400 nan 8.370 nan 0.000 0.501 799 L N 0.562 121.826 121.223 0.068 0.000 2.156 799 L HA 0.012 4.351 4.340 -0.002 0.000 0.208 799 L C 2.428 179.307 176.870 0.015 0.000 1.095 799 L CA 0.558 55.424 54.840 0.043 0.000 0.770 799 L CB -0.167 41.921 42.059 0.048 0.000 0.914 799 L HN -0.025 nan 8.230 nan 0.000 0.439 800 I N -0.613 119.966 120.570 0.015 0.000 2.233 800 I HA -0.240 3.928 4.170 -0.002 0.000 0.243 800 I C 2.101 178.118 176.117 -0.166 0.000 1.093 800 I CA 1.301 62.563 61.300 -0.064 0.000 1.380 800 I CB -0.188 37.788 38.000 -0.040 0.000 1.067 800 I HN 0.279 nan 8.210 nan 0.000 0.413 801 H N -1.023 117.920 119.070 -0.212 0.000 2.575 801 H HA 0.187 4.741 4.556 -0.002 0.000 0.267 801 H C 1.531 176.807 175.328 -0.088 0.000 0.966 801 H CA 0.341 56.279 56.048 -0.183 0.000 1.165 801 H CB 0.391 29.961 29.762 -0.321 0.000 1.433 801 H HN 0.090 nan 8.280 nan 0.000 0.544 802 S N -0.749 114.981 115.700 0.050 0.000 2.733 802 S HA 0.144 4.613 4.470 -0.002 0.000 0.247 802 S C 0.769 175.379 174.600 0.017 0.000 1.043 802 S CA -0.241 57.983 58.200 0.040 0.000 1.066 802 S CB 0.929 64.166 63.200 0.062 0.000 1.045 802 S HN 0.369 nan 8.310 nan 0.000 0.586 803 E N 1.217 121.418 120.200 0.002 0.000 2.759 803 E HA 0.246 4.595 4.350 -0.002 0.000 0.220 803 E C -0.845 175.740 176.600 -0.024 0.000 0.974 803 E CA -0.296 56.102 56.400 -0.003 0.000 1.148 803 E CB 0.237 29.944 29.700 0.012 0.000 1.059 803 E HN 0.236 nan 8.360 nan 0.000 0.493 804 N N 1.258 119.929 118.700 -0.048 0.000 2.740 804 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 804 N C 0.599 176.074 175.510 -0.058 0.000 1.062 804 N CA 0.257 53.264 53.050 -0.072 0.000 0.704 804 N CB -1.071 37.377 38.487 -0.065 0.000 0.968 804 N HN 0.272 nan 8.380 nan 0.000 0.547 805 L N 0.212 121.408 121.223 -0.045 0.000 2.081 805 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 805 L C 2.022 178.914 176.870 0.038 0.000 1.080 805 L CA 2.575 57.416 54.840 0.002 0.000 0.754 805 L CB -0.293 41.773 42.059 0.011 0.000 0.893 805 L HN 0.612 nan 8.230 nan 0.000 0.433 806 N N -0.527 118.141 118.700 -0.054 0.000 2.258 806 N HA -0.292 4.447 4.740 -0.002 0.000 0.187 806 N C 1.441 176.955 175.510 0.008 0.000 1.012 806 N CA 1.412 54.418 53.050 -0.073 0.000 0.870 806 N CB -0.452 37.879 38.487 -0.260 0.000 0.977 806 N HN 0.479 nan 8.380 nan 0.000 0.434 807 Q N -0.691 119.084 119.800 -0.042 0.000 2.246 807 Q HA 0.173 4.512 4.340 -0.002 0.000 0.202 807 Q C -0.353 175.598 176.000 -0.081 0.000 0.883 807 Q CA 0.011 55.777 55.803 -0.062 0.000 0.952 807 Q CB 0.351 29.042 28.738 -0.078 0.000 1.078 807 Q HN 0.591 nan 8.270 nan 0.000 0.493 808 Q N -0.294 119.442 119.800 -0.105 0.000 2.965 808 Q HA 0.284 4.623 4.340 -0.002 0.000 0.288 808 Q C 0.149 175.866 176.000 -0.471 0.000 0.974 808 Q CA -0.248 55.445 55.803 -0.182 0.000 0.849 808 Q CB 0.873 29.555 28.738 -0.093 0.000 1.280 808 Q HN 0.143 nan 8.270 nan 0.000 0.441 809 R N 0.628 120.716 120.500 -0.686 0.000 2.112 809 R HA -0.208 4.131 4.340 -0.002 0.000 0.242 809 R C 1.001 176.986 176.300 -0.526 0.000 1.137 809 R CA 1.817 57.199 56.100 -1.197 0.000 0.944 809 R CB -0.057 29.990 30.300 -0.421 0.000 0.857 809 R HN 0.465 nan 8.270 nan 0.000 0.435 810 D N 0.098 120.397 120.400 -0.168 0.000 2.190 810 D HA -0.171 4.468 4.640 -0.002 0.000 0.200 810 D C 1.813 178.128 176.300 0.026 0.000 0.992 810 D CA 1.275 55.280 54.000 0.007 0.000 0.854 810 D CB -0.015 40.784 40.800 -0.003 0.000 0.936 810 D HN 0.199 nan 8.370 nan 0.000 0.462 811 E N -0.264 119.896 120.200 -0.067 0.000 2.086 811 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 811 E C 1.969 178.633 176.600 0.106 0.000 0.975 811 E CA 0.560 56.969 56.400 0.015 0.000 0.813 811 E CB -0.321 29.377 29.700 -0.003 0.000 0.768 811 E HN 0.469 nan 8.360 nan 0.000 0.457 812 Y N -2.295 118.036 120.300 0.052 0.000 2.439 812 Y HA 0.026 4.576 4.550 -0.001 0.000 0.292 812 Y C 1.732 177.728 175.900 0.160 0.000 1.130 812 Y CA 0.200 58.323 58.100 0.038 0.000 1.254 812 Y CB -1.277 37.114 38.460 -0.116 0.000 1.000 812 Y HN 0.054 nan 8.280 nan 0.000 0.554 813 W N 1.392 122.977 121.300 0.475 0.000 2.407 813 W HA -0.000 4.659 4.660 -0.002 0.000 0.305 813 W C 2.854 179.553 176.519 0.301 0.000 1.196 813 W CA 1.350 58.967 57.345 0.453 0.000 1.311 813 W CB -0.209 29.423 29.460 0.286 0.000 1.135 813 W HN -0.074 nan 8.180 nan 0.000 0.514 814 R N 0.733 121.482 120.500 0.416 0.000 2.096 814 R HA -0.213 4.126 4.340 -0.002 0.000 0.240 814 R C 1.933 178.335 176.300 0.170 0.000 1.139 814 R CA 1.908 58.150 56.100 0.237 0.000 0.952 814 R CB -0.782 29.607 30.300 0.149 0.000 0.854 814 R HN 0.244 nan 8.270 nan 0.000 0.436 815 L N -0.331 121.003 121.223 0.184 0.000 2.056 815 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 815 L C 2.418 179.375 176.870 0.144 0.000 1.078 815 L CA 0.916 55.821 54.840 0.108 0.000 0.749 815 L CB -0.529 41.608 42.059 0.130 0.000 0.901 815 L HN 0.202 nan 8.230 nan 0.000 0.433 816 F N 1.061 121.068 119.950 0.096 0.000 2.126 816 F HA -0.240 4.286 4.527 -0.003 0.000 0.299 816 F C 2.773 178.580 175.800 0.011 0.000 1.096 816 F CA 1.599 59.601 58.000 0.003 0.000 1.255 816 F CB -0.333 38.610 39.000 -0.096 0.000 0.997 816 F HN -0.110 nan 8.300 nan 0.000 0.479 817 R N 0.073 120.630 120.500 0.094 0.000 2.073 817 R HA -0.193 4.145 4.340 -0.002 0.000 0.234 817 R C 2.306 178.563 176.300 -0.071 0.000 1.134 817 R CA 2.041 58.135 56.100 -0.011 0.000 0.952 817 R CB -0.330 30.041 30.300 0.117 0.000 0.850 817 R HN 0.427 nan 8.270 nan 0.000 0.433 818 Q N -0.038 119.701 119.800 -0.103 0.000 2.124 818 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 818 Q C 2.187 178.094 176.000 -0.154 0.000 0.977 818 Q CA 1.518 57.163 55.803 -0.264 0.000 0.850 818 Q CB -0.062 28.218 28.738 -0.762 0.000 0.901 818 Q HN 0.470 nan 8.270 nan 0.000 0.429 819 I N 0.628 121.093 120.570 -0.175 0.000 2.252 819 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 819 I C 2.192 178.185 176.117 -0.206 0.000 1.102 819 I CA 1.045 62.246 61.300 -0.166 0.000 1.385 819 I CB -0.306 37.604 38.000 -0.151 0.000 1.064 819 I HN 0.216 nan 8.210 nan 0.000 0.414 820 L N 0.299 121.339 121.223 -0.306 0.000 2.083 820 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 820 L C 2.703 179.493 176.870 -0.133 0.000 1.083 820 L CA 1.167 55.841 54.840 -0.277 0.000 0.752 820 L CB -0.685 41.157 42.059 -0.361 0.000 0.899 820 L HN 0.273 nan 8.230 nan 0.000 0.433 821 E N 0.548 120.731 120.200 -0.029 0.000 2.049 821 E HA -0.262 4.086 4.350 -0.002 0.000 0.198 821 E C 2.282 178.842 176.600 -0.066 0.000 1.007 821 E CA 1.639 58.090 56.400 0.085 0.000 0.809 821 E CB -0.242 29.670 29.700 0.353 0.000 0.749 821 E HN 0.503 nan 8.360 nan 0.000 0.450 822 A N 1.278 124.025 122.820 -0.122 0.000 1.902 822 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 822 A C 2.415 179.857 177.584 -0.236 0.000 1.181 822 A CA 1.074 52.884 52.037 -0.377 0.000 0.623 822 A CB -0.722 18.217 19.000 -0.102 0.000 0.818 822 A HN 0.147 nan 8.150 nan 0.000 0.443 823 L N -0.766 120.313 121.223 -0.240 0.000 2.093 823 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 823 L C 2.905 179.517 176.870 -0.430 0.000 1.085 823 L CA 1.336 55.919 54.840 -0.430 0.000 0.755 823 L CB -0.440 41.367 42.059 -0.420 0.000 0.904 823 L HN 0.501 nan 8.230 nan 0.000 0.435 824 S N -0.678 114.909 115.700 -0.188 0.000 2.351 824 S HA -0.293 4.176 4.470 -0.002 0.000 0.220 824 S C 2.057 176.668 174.600 0.018 0.000 1.035 824 S CA 1.619 59.787 58.200 -0.052 0.000 1.031 824 S CB -0.402 62.800 63.200 0.003 0.000 0.928 824 S HN 0.462 nan 8.310 nan 0.000 0.433 825 Y N 1.828 122.053 120.300 -0.124 0.000 2.097 825 Y HA -0.129 4.420 4.550 -0.002 0.000 0.282 825 Y C 2.037 177.915 175.900 -0.037 0.000 1.152 825 Y CA 1.965 60.025 58.100 -0.068 0.000 1.136 825 Y CB -0.633 37.753 38.460 -0.123 0.000 0.975 825 Y HN 0.312 nan 8.280 nan 0.000 0.498 826 I N -0.438 120.131 120.570 -0.002 0.000 2.163 826 I HA -0.421 3.748 4.170 -0.002 0.000 0.243 826 I C 2.293 178.445 176.117 0.059 0.000 1.085 826 I CA 2.111 63.409 61.300 -0.004 0.000 1.347 826 I CB -0.659 37.404 38.000 0.105 0.000 1.044 826 I HN 0.382 nan 8.210 nan 0.000 0.408 827 H N -0.224 118.849 119.070 0.006 0.000 2.423 827 H HA -0.110 4.446 4.556 -0.001 0.000 0.297 827 H C 2.460 177.770 175.328 -0.029 0.000 1.075 827 H CA 1.102 57.152 56.048 0.003 0.000 1.342 827 H CB 0.028 29.801 29.762 0.018 0.000 1.395 827 H HN 0.392 nan 8.280 nan 0.000 0.530 828 S N 0.603 116.344 115.700 0.067 0.000 2.500 828 S HA -0.122 4.347 4.470 -0.002 0.000 0.239 828 S C 1.630 176.199 174.600 -0.052 0.000 0.989 828 S CA 0.755 58.956 58.200 0.003 0.000 0.951 828 S CB 0.097 63.287 63.200 -0.016 0.000 0.759 828 S HN 0.327 nan 8.310 nan 0.000 0.523 829 Q N 0.442 120.192 119.800 -0.084 0.000 2.319 829 Q HA 0.314 4.653 4.340 -0.002 0.000 0.202 829 Q C 1.386 177.355 176.000 -0.052 0.000 0.896 829 Q CA 0.584 56.324 55.803 -0.105 0.000 0.942 829 Q CB 0.082 28.711 28.738 -0.182 0.000 1.083 829 Q HN 0.764 nan 8.270 nan 0.000 0.510 830 G N 1.295 110.088 108.800 -0.012 0.000 2.143 830 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.248 830 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.248 830 G C 0.130 175.033 174.900 0.004 0.000 0.991 830 G CA 0.086 45.179 45.100 -0.011 0.000 0.689 830 G HN 0.334 nan 8.290 nan 0.000 0.522 831 I N 0.702 121.299 120.570 0.046 0.000 2.428 831 I HA 0.540 4.709 4.170 -0.002 0.000 0.296 831 I C 0.567 176.802 176.117 0.196 0.000 0.985 831 I CA -0.955 60.398 61.300 0.088 0.000 1.260 831 I CB 1.408 39.452 38.000 0.072 0.000 1.389 831 I HN -0.028 nan 8.210 nan 0.000 0.484 832 I N 4.649 125.328 120.570 0.181 0.000 2.406 832 I HA 0.181 4.350 4.170 -0.002 0.000 0.290 832 I C 0.774 177.044 176.117 0.255 0.000 0.999 832 I CA -0.546 60.880 61.300 0.210 0.000 1.124 832 I CB 1.745 39.837 38.000 0.154 0.000 1.289 832 I HN 0.648 nan 8.210 nan 0.000 0.441 833 H N 6.174 125.332 119.070 0.148 0.000 2.353 833 H HA -0.003 4.551 4.556 -0.002 0.000 0.300 833 H C 1.086 176.412 175.328 -0.003 0.000 1.090 833 H CA 1.994 58.019 56.048 -0.038 0.000 1.327 833 H CB 0.271 29.853 29.762 -0.300 0.000 1.383 833 H HN 0.563 nan 8.280 nan 0.000 0.508 834 R N -1.165 119.427 120.500 0.153 0.000 3.977 834 R HA -0.220 4.118 4.340 -0.002 0.000 0.428 834 R C -0.495 175.846 176.300 0.068 0.000 1.079 834 R CA 1.228 57.365 56.100 0.062 0.000 1.269 834 R CB -1.739 28.573 30.300 0.019 0.000 1.856 834 R HN 0.534 nan 8.270 nan 0.000 0.551 835 D N -0.393 120.142 120.400 0.226 0.000 3.120 835 D HA 0.150 4.789 4.640 -0.002 0.000 0.331 835 D C -1.167 175.207 176.300 0.125 0.000 1.595 835 D CA -0.357 53.728 54.000 0.141 0.000 0.771 835 D CB 0.433 41.275 40.800 0.070 0.000 1.274 835 D HN -0.000 nan 8.370 nan 0.000 0.503 836 L N 2.271 123.507 121.223 0.022 0.000 2.418 836 L HA 0.370 4.709 4.340 -0.002 0.000 0.274 836 L C -0.084 176.597 176.870 -0.315 0.000 1.135 836 L CA 0.905 55.583 54.840 -0.269 0.000 0.870 836 L CB -0.108 41.800 42.059 -0.252 0.000 1.154 836 L HN 0.169 nan 8.230 nan 0.000 0.462 837 K N 2.838 122.979 120.400 -0.432 0.000 2.642 837 K HA 0.451 4.770 4.320 -0.002 0.000 0.290 837 K C -2.784 173.572 176.600 -0.406 0.000 1.006 837 K CA -1.496 54.351 56.287 -0.734 0.000 0.869 837 K CB 0.652 32.572 32.500 -0.968 0.000 1.499 837 K HN -0.005 nan 8.250 nan 0.000 0.403 838 P HA -0.116 nan 4.420 nan 0.000 0.216 838 P C 1.031 178.269 177.300 -0.103 0.000 1.150 838 P CA 1.542 64.601 63.100 -0.068 0.000 0.843 838 P CB 0.068 31.851 31.700 0.139 0.000 0.787 839 M N -2.126 117.380 119.600 -0.157 0.000 2.619 839 M HA -0.000 4.479 4.480 -0.002 0.000 0.251 839 M C 0.444 176.507 176.300 -0.395 0.000 1.106 839 M CA 1.063 56.213 55.300 -0.249 0.000 1.086 839 M CB -0.509 31.922 32.600 -0.281 0.000 1.465 839 M HN -0.051 nan 8.290 nan 0.000 0.506 840 N N 0.632 119.113 118.700 -0.366 0.000 2.214 840 N HA 0.318 5.057 4.740 -0.002 0.000 0.214 840 N C -0.289 174.959 175.510 -0.437 0.000 1.132 840 N CA 0.230 53.049 53.050 -0.385 0.000 0.856 840 N CB 1.011 39.410 38.487 -0.146 0.000 1.020 840 N HN 0.301 nan 8.380 nan 0.000 0.509 841 I N 1.285 121.590 120.570 -0.441 0.000 2.405 841 I HA 0.282 4.451 4.170 -0.002 0.000 0.280 841 I C -0.534 175.418 176.117 -0.275 0.000 1.027 841 I CA -0.624 60.516 61.300 -0.266 0.000 1.161 841 I CB 0.444 38.347 38.000 -0.161 0.000 1.300 841 I HN -0.220 nan 8.210 nan 0.000 0.463 842 F N 6.023 125.985 119.950 0.020 0.000 2.382 842 F HA 0.383 4.909 4.527 -0.002 0.000 0.331 842 F C 0.456 176.271 175.800 0.026 0.000 1.121 842 F CA -0.408 57.604 58.000 0.021 0.000 1.183 842 F CB 0.823 39.831 39.000 0.015 0.000 1.207 842 F HN 0.165 nan 8.300 nan 0.000 0.555 843 I N 2.281 122.985 120.570 0.223 0.000 2.410 843 I HA 0.178 4.347 4.170 -0.002 0.000 0.286 843 I C -0.519 175.674 176.117 0.126 0.000 1.009 843 I CA -0.967 60.414 61.300 0.135 0.000 1.111 843 I CB 0.961 39.017 38.000 0.094 0.000 1.262 843 I HN 0.552 nan 8.210 nan 0.000 0.443 844 D N 4.500 124.963 120.400 0.105 0.000 2.478 844 D HA 0.154 4.793 4.640 -0.002 0.000 0.269 844 D C 0.808 177.146 176.300 0.064 0.000 1.232 844 D CA -0.368 53.679 54.000 0.077 0.000 1.059 844 D CB 0.954 41.800 40.800 0.077 0.000 1.104 844 D HN 0.472 nan 8.370 nan 0.000 0.566 845 E N -0.734 119.497 120.200 0.051 0.000 2.085 845 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 845 E C 1.736 178.363 176.600 0.046 0.000 0.994 845 E CA 1.413 57.840 56.400 0.045 0.000 0.801 845 E CB -0.080 29.642 29.700 0.037 0.000 0.743 845 E HN 0.371 nan 8.360 nan 0.000 0.453 846 S N -0.116 115.615 115.700 0.052 0.000 2.603 846 S HA -0.026 4.443 4.470 -0.002 0.000 0.229 846 S C 0.705 175.337 174.600 0.053 0.000 0.972 846 S CA 0.281 58.513 58.200 0.052 0.000 0.935 846 S CB 0.004 63.240 63.200 0.060 0.000 0.769 846 S HN 0.265 nan 8.310 nan 0.000 0.536 847 R N 0.919 121.452 120.500 0.055 0.000 3.527 847 R HA -0.122 4.217 4.340 -0.002 0.000 0.288 847 R C -1.477 174.849 176.300 0.043 0.000 1.146 847 R CA 0.241 56.372 56.100 0.051 0.000 0.778 847 R CB -1.908 28.418 30.300 0.043 0.000 1.289 847 R HN 0.311 nan 8.270 nan 0.000 0.454 848 N N 0.005 118.737 118.700 0.054 0.000 2.430 848 N HA 0.337 5.076 4.740 -0.002 0.000 0.298 848 N C 0.333 175.857 175.510 0.023 0.000 1.130 848 N CA -0.019 53.044 53.050 0.022 0.000 0.894 848 N CB 1.826 40.375 38.487 0.102 0.000 1.209 848 N HN 0.144 nan 8.380 nan 0.000 0.503 849 V N -0.711 119.153 119.914 -0.083 0.000 3.133 849 V HA 0.447 4.566 4.120 -0.002 0.000 0.305 849 V C 0.091 176.261 176.094 0.126 0.000 1.084 849 V CA -0.101 62.194 62.300 -0.009 0.000 1.089 849 V CB 0.607 32.377 31.823 -0.089 0.000 1.073 849 V HN 0.687 nan 8.190 nan 0.000 0.477 850 K N 3.804 124.315 120.400 0.185 0.000 2.896 850 K HA 0.490 4.809 4.320 -0.002 0.000 0.228 850 K C -0.853 175.932 176.600 0.310 0.000 1.151 850 K CA -0.373 56.082 56.287 0.279 0.000 1.035 850 K CB 0.669 33.337 32.500 0.281 0.000 1.263 850 K HN 0.821 nan 8.250 nan 0.000 0.574 851 I N 2.134 122.829 120.570 0.209 0.000 2.826 851 I HA 0.048 4.217 4.170 -0.002 0.000 0.295 851 I C 0.973 177.286 176.117 0.327 0.000 1.213 851 I CA 0.755 62.127 61.300 0.120 0.000 1.436 851 I CB 0.460 38.440 38.000 -0.034 0.000 1.348 851 I HN 0.646 nan 8.210 nan 0.000 0.570 852 G N 3.288 112.307 108.800 0.364 0.000 2.870 852 G HA2 0.374 4.333 3.960 -0.002 0.000 0.299 852 G HA3 0.374 4.333 3.960 -0.002 0.000 0.299 852 G C -0.697 174.535 174.900 0.554 0.000 1.324 852 G CA -0.482 44.992 45.100 0.624 0.000 0.808 852 G HN 0.587 nan 8.290 nan 0.000 0.535 853 D N -1.308 119.460 120.400 0.614 0.000 2.803 853 D HA -0.164 4.475 4.640 -0.002 0.000 0.233 853 D C -0.287 176.138 176.300 0.207 0.000 1.182 853 D CA 0.333 54.583 54.000 0.416 0.000 0.726 853 D CB -1.205 39.769 40.800 0.290 0.000 0.987 853 D HN 0.275 nan 8.370 nan 0.000 0.412 854 F N 0.231 120.139 119.950 -0.069 0.000 2.545 854 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 854 F C 1.989 177.613 175.800 -0.293 0.000 1.163 854 F CA 0.491 58.152 58.000 -0.566 0.000 1.331 854 F CB 0.635 39.391 39.000 -0.407 0.000 1.138 854 F HN 0.171 nan 8.300 nan 0.000 0.602 855 G N 3.405 112.103 108.800 -0.170 0.000 2.444 855 G HA2 0.372 4.331 3.960 -0.002 0.000 0.303 855 G HA3 0.372 4.331 3.960 -0.002 0.000 0.303 855 G C 0.292 175.194 174.900 0.002 0.000 1.032 855 G CA -0.480 44.597 45.100 -0.039 0.000 1.137 855 G HN 0.719 nan 8.290 nan 0.000 0.430 856 L N 1.503 122.735 121.223 0.015 0.000 2.660 856 L HA 0.400 4.738 4.340 -0.002 0.000 0.238 856 L C 1.161 178.017 176.870 -0.024 0.000 1.161 856 L CA 0.210 55.047 54.840 -0.005 0.000 0.937 856 L CB -0.608 41.448 42.059 -0.006 0.000 1.122 856 L HN 0.639 nan 8.230 nan 0.000 0.435 886 G N 3.096 111.926 108.800 0.051 0.000 2.510 886 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.212 886 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.212 886 G C 0.880 175.908 174.900 0.214 0.000 1.151 886 G CA 1.032 46.200 45.100 0.113 0.000 0.817 886 G HN 0.600 nan 8.290 nan 0.000 0.534 887 T N 2.010 116.664 114.554 0.166 0.000 2.822 887 T HA -0.061 4.288 4.350 -0.002 0.000 0.270 887 T C 2.708 177.522 174.700 0.191 0.000 1.064 887 T CA 1.323 63.546 62.100 0.205 0.000 1.131 887 T CB -0.230 68.689 68.868 0.086 0.000 0.858 887 T HN 0.361 nan 8.240 nan 0.000 0.483 888 A N 2.090 124.964 122.820 0.090 0.000 1.883 888 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 888 A C 2.205 179.780 177.584 -0.015 0.000 1.186 888 A CA 1.397 53.449 52.037 0.025 0.000 0.624 888 A CB -0.575 18.422 19.000 -0.005 0.000 0.822 888 A HN 0.330 nan 8.150 nan 0.000 0.444 889 M N -1.454 118.087 119.600 -0.099 0.000 2.530 889 M HA -0.116 4.363 4.480 -0.002 0.000 0.261 889 M C 0.914 176.942 176.300 -0.453 0.000 1.067 889 M CA 1.225 56.327 55.300 -0.331 0.000 1.071 889 M CB -1.163 31.111 32.600 -0.543 0.000 1.405 889 M HN 0.658 nan 8.290 nan 0.000 0.478 890 Y N -1.666 118.668 120.300 0.057 0.000 2.453 890 Y HA 0.222 4.771 4.550 -0.002 0.000 0.247 890 Y C 0.902 176.877 175.900 0.125 0.000 1.124 890 Y CA -0.736 57.426 58.100 0.103 0.000 1.243 890 Y CB 0.052 38.550 38.460 0.064 0.000 1.213 890 Y HN -0.284 nan 8.280 nan 0.000 0.523 891 V N 2.502 122.504 119.914 0.148 0.000 2.493 891 V HA 0.156 4.275 4.120 -0.002 0.000 0.292 891 V C 0.805 176.803 176.094 -0.161 0.000 1.016 891 V CA -0.779 61.526 62.300 0.008 0.000 1.097 891 V CB -0.317 31.476 31.823 -0.050 0.000 0.947 891 V HN 0.341 nan 8.190 nan 0.000 0.479 892 A N 4.527 127.199 122.820 -0.248 0.000 2.565 892 A HA 0.201 4.520 4.320 -0.002 0.000 0.237 892 A C 1.682 178.861 177.584 -0.675 0.000 1.053 892 A CA 0.486 52.069 52.037 -0.757 0.000 0.755 892 A CB 0.028 18.818 19.000 -0.351 0.000 0.980 892 A HN 1.165 nan 8.150 nan 0.000 0.506 893 T N -0.184 113.808 114.554 -0.937 0.000 2.929 893 T HA -0.161 4.188 4.350 -0.002 0.000 0.271 893 T C 1.137 175.668 174.700 -0.283 0.000 1.085 893 T CA 1.431 63.216 62.100 -0.525 0.000 1.125 893 T CB -0.241 68.256 68.868 -0.618 0.000 0.874 893 T HN 0.827 nan 8.240 nan 0.000 0.494 894 E N 1.315 121.366 120.200 -0.248 0.000 2.511 894 E HA 0.030 4.379 4.350 -0.002 0.000 0.196 894 E C 1.520 178.085 176.600 -0.059 0.000 1.066 894 E CA 0.183 56.522 56.400 -0.101 0.000 0.871 894 E CB -0.306 29.366 29.700 -0.046 0.000 0.863 894 E HN 0.506 nan 8.360 nan 0.000 0.520 895 V N 1.333 121.176 119.914 -0.119 0.000 2.398 895 V HA -0.102 4.017 4.120 -0.002 0.000 0.236 895 V C 2.498 178.549 176.094 -0.071 0.000 1.054 895 V CA 0.652 62.891 62.300 -0.100 0.000 1.060 895 V CB -0.587 31.108 31.823 -0.214 0.000 0.707 895 V HN 0.158 nan 8.190 nan 0.000 0.480 896 L N 1.629 122.793 121.223 -0.097 0.000 2.302 896 L HA -0.265 4.073 4.340 -0.002 0.000 0.218 896 L C 1.836 178.683 176.870 -0.038 0.000 1.100 896 L CA 2.037 56.836 54.840 -0.068 0.000 0.774 896 L CB -0.703 41.308 42.059 -0.081 0.000 0.896 896 L HN 0.683 nan 8.230 nan 0.000 0.439 897 D N -2.892 117.490 120.400 -0.031 0.000 2.415 897 D HA 0.110 4.749 4.640 -0.002 0.000 0.269 897 D C 1.019 177.322 176.300 0.004 0.000 1.099 897 D CA 0.690 54.683 54.000 -0.012 0.000 0.865 897 D CB -0.136 40.657 40.800 -0.013 0.000 1.359 897 D HN 0.106 nan 8.370 nan 0.000 0.506 898 G N -0.138 108.671 108.800 0.016 0.000 3.135 898 G HA2 0.429 4.388 3.960 -0.002 0.000 0.159 898 G HA3 0.429 4.388 3.960 -0.002 0.000 0.159 898 G C -0.418 174.512 174.900 0.050 0.000 1.244 898 G CA -0.423 44.694 45.100 0.029 0.000 0.965 898 G HN 0.013 nan 8.290 nan 0.000 0.599 899 T N 0.561 115.149 114.554 0.056 0.000 2.933 899 T HA 0.296 4.645 4.350 -0.002 0.000 0.306 899 T C 1.504 176.277 174.700 0.123 0.000 1.045 899 T CA 0.756 62.902 62.100 0.076 0.000 1.143 899 T CB 0.927 69.841 68.868 0.077 0.000 1.003 899 T HN 0.746 nan 8.240 nan 0.000 0.540 900 G N 2.023 110.887 108.800 0.107 0.000 3.286 900 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.213 900 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.213 900 G C 0.358 175.307 174.900 0.080 0.000 1.274 900 G CA 0.102 45.284 45.100 0.138 0.000 1.218 900 G HN 0.765 nan 8.290 nan 0.000 0.504 901 H N 0.104 119.180 119.070 0.011 0.000 2.581 901 H HA 0.487 5.041 4.556 -0.002 0.000 0.308 901 H C -0.975 174.345 175.328 -0.013 0.000 1.040 901 H CA -0.701 55.286 56.048 -0.102 0.000 1.231 901 H CB 0.653 30.377 29.762 -0.063 0.000 1.396 901 H HN 0.362 nan 8.280 nan 0.000 0.467 902 Y N 2.481 122.837 120.300 0.094 0.000 2.655 902 Y HA 0.429 4.977 4.550 -0.004 0.000 0.336 902 Y C -1.083 174.833 175.900 0.027 0.000 1.154 902 Y CA -1.287 56.858 58.100 0.075 0.000 1.055 902 Y CB 0.770 39.236 38.460 0.011 0.000 1.295 902 Y HN 0.542 nan 8.280 nan 0.000 0.465 903 N N -1.576 117.256 118.700 0.219 0.000 3.229 903 N HA 0.185 4.924 4.740 -0.002 0.000 0.315 903 N C 0.422 175.987 175.510 0.093 0.000 1.520 903 N CA -0.366 52.737 53.050 0.088 0.000 0.769 903 N CB 0.187 38.696 38.487 0.036 0.000 1.766 903 N HN 0.753 nan 8.380 nan 0.000 0.618 904 E N -0.124 120.045 120.200 -0.051 0.000 2.455 904 E HA -0.189 4.160 4.350 -0.002 0.000 0.202 904 E C 0.310 176.803 176.600 -0.178 0.000 1.045 904 E CA 1.021 57.283 56.400 -0.229 0.000 0.872 904 E CB -0.221 29.124 29.700 -0.592 0.000 0.792 904 E HN 0.447 nan 8.360 nan 0.000 0.542 905 K N 1.111 121.489 120.400 -0.037 0.000 2.283 905 K HA -0.037 4.282 4.320 -0.002 0.000 0.202 905 K C 2.300 178.953 176.600 0.087 0.000 1.048 905 K CA 1.045 57.351 56.287 0.033 0.000 0.948 905 K CB -0.536 31.998 32.500 0.057 0.000 0.742 905 K HN 0.548 nan 8.250 nan 0.000 0.458 906 I N -1.526 119.089 120.570 0.075 0.000 2.614 906 I HA -0.174 3.995 4.170 -0.002 0.000 0.258 906 I C 1.155 177.345 176.117 0.123 0.000 1.189 906 I CA 1.432 62.772 61.300 0.067 0.000 1.462 906 I CB -0.148 37.833 38.000 -0.032 0.000 1.092 906 I HN -0.182 nan 8.210 nan 0.000 0.442 907 D N 1.258 121.731 120.400 0.120 0.000 2.123 907 D HA -0.070 4.569 4.640 -0.002 0.000 0.200 907 D C 2.244 178.650 176.300 0.176 0.000 0.976 907 D CA 1.228 55.325 54.000 0.161 0.000 0.831 907 D CB -0.090 40.875 40.800 0.274 0.000 0.974 907 D HN 0.279 nan 8.370 nan 0.000 0.469 908 M N -0.466 119.246 119.600 0.187 0.000 2.213 908 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 908 M C 2.034 178.435 176.300 0.169 0.000 1.062 908 M CA 0.898 56.303 55.300 0.175 0.000 1.105 908 M CB -1.128 31.570 32.600 0.162 0.000 1.385 908 M HN 0.135 nan 8.290 nan 0.000 0.417 909 Y N 1.116 121.460 120.300 0.074 0.000 2.109 909 Y HA -0.191 4.360 4.550 0.000 0.000 0.285 909 Y C 2.546 178.494 175.900 0.080 0.000 1.131 909 Y CA 2.137 60.269 58.100 0.053 0.000 1.121 909 Y CB -0.328 38.135 38.460 0.004 0.000 0.987 909 Y HN 0.188 nan 8.280 nan 0.000 0.495 910 S N 0.752 116.624 115.700 0.286 0.000 2.380 910 S HA -0.263 4.205 4.470 -0.002 0.000 0.229 910 S C 1.880 176.576 174.600 0.159 0.000 1.043 910 S CA 1.673 60.024 58.200 0.252 0.000 1.038 910 S CB -0.916 62.407 63.200 0.205 0.000 0.872 910 S HN 0.498 nan 8.310 nan 0.000 0.456 911 L N 2.200 123.494 121.223 0.119 0.000 2.131 911 L HA 0.006 4.345 4.340 -0.002 0.000 0.210 911 L C 2.187 179.164 176.870 0.178 0.000 1.092 911 L CA 1.966 56.892 54.840 0.144 0.000 0.759 911 L CB -1.367 40.773 42.059 0.134 0.000 0.903 911 L HN 0.279 nan 8.230 nan 0.000 0.435 912 G N 0.086 108.925 108.800 0.065 0.000 2.433 912 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 912 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 912 G C 1.498 176.403 174.900 0.008 0.000 1.186 912 G CA 0.982 46.094 45.100 0.020 0.000 0.779 912 G HN 0.381 nan 8.290 nan 0.000 0.543 913 I N 1.013 121.526 120.570 -0.095 0.000 2.361 913 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 913 I C 2.718 178.955 176.117 0.199 0.000 1.133 913 I CA 0.778 62.060 61.300 -0.030 0.000 1.413 913 I CB -0.904 37.031 38.000 -0.109 0.000 1.073 913 I HN 0.216 nan 8.210 nan 0.000 0.424 914 I N -0.024 120.708 120.570 0.269 0.000 2.233 914 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 914 I C 2.528 178.792 176.117 0.245 0.000 1.093 914 I CA 1.160 62.636 61.300 0.292 0.000 1.380 914 I CB -0.453 37.679 38.000 0.220 0.000 1.067 914 I HN 0.050 nan 8.210 nan 0.000 0.413 915 F N 1.238 121.208 119.950 0.034 0.000 2.202 915 F HA -0.291 4.235 4.527 -0.003 0.000 0.301 915 F C 2.162 177.857 175.800 -0.175 0.000 1.082 915 F CA 1.242 59.148 58.000 -0.158 0.000 1.313 915 F CB -0.623 38.172 39.000 -0.343 0.000 1.024 915 F HN 0.022 nan 8.300 nan 0.000 0.495 916 F N 1.271 121.115 119.950 -0.177 0.000 2.186 916 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 916 F C 2.228 177.958 175.800 -0.115 0.000 1.090 916 F CA 1.807 59.659 58.000 -0.246 0.000 1.307 916 F CB -0.555 38.319 39.000 -0.209 0.000 1.019 916 F HN 0.041 nan 8.300 nan 0.000 0.489 917 E N -0.315 119.887 120.200 0.002 0.000 2.208 917 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 917 E C 2.204 178.706 176.600 -0.164 0.000 0.988 917 E CA 1.279 57.711 56.400 0.052 0.000 0.828 917 E CB -0.223 29.611 29.700 0.222 0.000 0.763 917 E HN 0.489 nan 8.360 nan 0.000 0.478 918 M N 0.455 119.923 119.600 -0.220 0.000 2.254 918 M HA -0.065 4.414 4.480 -0.002 0.000 0.265 918 M C 2.432 178.417 176.300 -0.525 0.000 1.066 918 M CA 1.296 56.429 55.300 -0.277 0.000 1.123 918 M CB -0.142 32.344 32.600 -0.189 0.000 1.388 918 M HN 0.203 nan 8.290 nan 0.000 0.425 919 I N -4.255 115.836 120.570 -0.799 0.000 3.708 919 I HA 0.088 4.257 4.170 -0.002 0.000 0.302 919 I C 0.247 176.020 176.117 -0.572 0.000 1.255 919 I CA -0.091 60.691 61.300 -0.863 0.000 1.362 919 I CB 0.069 37.362 38.000 -1.178 0.000 1.100 919 I HN -0.050 nan 8.210 nan 0.000 0.434 920 Y N 5.574 125.344 120.300 -0.883 0.000 2.353 920 Y HA 0.573 5.122 4.550 -0.001 0.000 0.340 920 Y C -2.632 172.579 175.900 -1.149 0.000 0.972 920 Y CA -3.224 54.268 58.100 -1.014 0.000 1.157 920 Y CB 1.191 38.694 38.460 -1.594 0.000 1.157 920 Y HN -0.031 nan 8.280 nan 0.000 0.495 921 P HA 0.220 nan 4.420 nan 0.000 0.286 921 P C -1.265 175.358 177.300 -1.128 0.000 1.269 921 P CA 0.153 62.665 63.100 -0.981 0.000 0.787 921 P CB 1.003 32.331 31.700 -0.620 0.000 0.920 922 F N 0.456 120.197 119.950 -0.349 0.000 2.509 922 F HA 0.395 4.921 4.527 -0.002 0.000 0.334 922 F C 1.754 177.467 175.800 -0.144 0.000 1.060 922 F CA -0.379 57.507 58.000 -0.190 0.000 0.997 922 F CB 0.975 39.927 39.000 -0.079 0.000 1.271 922 F HN 0.172 nan 8.300 nan 0.000 0.488 923 S N -1.471 114.310 115.700 0.135 0.000 2.575 923 S HA 0.117 4.586 4.470 -0.002 0.000 0.230 923 S C 0.091 174.731 174.600 0.067 0.000 1.062 923 S CA 0.312 58.546 58.200 0.056 0.000 0.913 923 S CB 0.455 63.671 63.200 0.026 0.000 0.837 923 S HN 0.757 nan 8.310 nan 0.000 0.487 924 T N -1.582 113.025 114.554 0.089 0.000 2.933 924 T HA 0.598 4.947 4.350 -0.002 0.000 0.305 924 T C 1.096 175.822 174.700 0.043 0.000 1.092 924 T CA -0.188 61.947 62.100 0.059 0.000 1.008 924 T CB 1.489 70.385 68.868 0.046 0.000 1.102 924 T HN -0.012 nan 8.240 nan 0.000 0.469 925 G N 0.945 109.764 108.800 0.033 0.000 2.462 925 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.220 925 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.220 925 G C 1.090 175.981 174.900 -0.015 0.000 1.121 925 G CA 0.986 46.092 45.100 0.010 0.000 0.758 925 G HN 0.643 nan 8.290 nan 0.000 0.559 926 M N 0.002 119.604 119.600 0.003 0.000 2.435 926 M HA 0.207 4.685 4.480 -0.002 0.000 0.265 926 M C 2.179 178.483 176.300 0.006 0.000 1.104 926 M CA 1.116 56.415 55.300 -0.001 0.000 1.140 926 M CB 0.012 32.617 32.600 0.009 0.000 1.372 926 M HN 0.421 nan 8.290 nan 0.000 0.456 927 E N -0.177 120.042 120.200 0.033 0.000 2.028 927 E HA -0.241 4.108 4.350 -0.002 0.000 0.191 927 E C 2.245 178.883 176.600 0.065 0.000 0.988 927 E CA 1.160 57.607 56.400 0.078 0.000 0.799 927 E CB -0.261 29.522 29.700 0.139 0.000 0.755 927 E HN 0.427 nan 8.360 nan 0.000 0.447 928 R N 0.280 120.760 120.500 -0.033 0.000 2.096 928 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 928 R C 2.313 178.482 176.300 -0.219 0.000 1.139 928 R CA 1.728 57.623 56.100 -0.340 0.000 0.952 928 R CB -0.324 29.502 30.300 -0.791 0.000 0.854 928 R HN 0.197 nan 8.270 nan 0.000 0.436 929 V N 1.675 121.505 119.914 -0.141 0.000 2.688 929 V HA -0.215 3.904 4.120 -0.002 0.000 0.256 929 V C 1.642 177.692 176.094 -0.073 0.000 1.084 929 V CA 1.628 63.865 62.300 -0.106 0.000 1.103 929 V CB -0.509 31.273 31.823 -0.068 0.000 0.688 929 V HN 0.407 nan 8.190 nan 0.000 0.480 930 N N -0.517 118.160 118.700 -0.039 0.000 2.432 930 N HA 0.118 4.857 4.740 -0.002 0.000 0.174 930 N C 1.776 177.274 175.510 -0.020 0.000 1.037 930 N CA 0.648 53.685 53.050 -0.022 0.000 0.892 930 N CB 0.137 38.626 38.487 0.003 0.000 1.049 930 N HN 0.300 nan 8.380 nan 0.000 0.442 931 I N 1.746 122.331 120.570 0.025 0.000 2.127 931 I HA -0.215 3.953 4.170 -0.002 0.000 0.241 931 I C 2.199 178.263 176.117 -0.088 0.000 1.075 931 I CA 1.077 62.406 61.300 0.048 0.000 1.334 931 I CB -0.911 37.278 38.000 0.314 0.000 1.040 931 I HN 0.083 nan 8.210 nan 0.000 0.405 932 L N 0.249 121.417 121.223 -0.092 0.000 2.093 932 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 932 L C 2.540 179.308 176.870 -0.171 0.000 1.085 932 L CA 1.199 55.928 54.840 -0.185 0.000 0.755 932 L CB -0.628 41.317 42.059 -0.191 0.000 0.904 932 L HN 0.235 nan 8.230 nan 0.000 0.435 933 K N 0.332 120.661 120.400 -0.119 0.000 2.211 933 K HA -0.167 4.152 4.320 -0.002 0.000 0.204 933 K C 1.897 178.447 176.600 -0.083 0.000 1.047 933 K CA 1.181 57.416 56.287 -0.087 0.000 0.935 933 K CB 0.077 32.540 32.500 -0.062 0.000 0.728 933 K HN 0.274 nan 8.250 nan 0.000 0.452 934 K N 0.091 120.426 120.400 -0.109 0.000 2.400 934 K HA 0.072 4.391 4.320 -0.002 0.000 0.194 934 K C 1.639 178.138 176.600 -0.169 0.000 1.033 934 K CA 0.188 56.409 56.287 -0.111 0.000 1.021 934 K CB 0.353 32.793 32.500 -0.099 0.000 0.808 934 K HN 0.093 nan 8.250 nan 0.000 0.505 935 L N 0.062 121.132 121.223 -0.255 0.000 2.416 935 L HA 0.037 4.376 4.340 -0.002 0.000 0.216 935 L C 1.691 178.474 176.870 -0.145 0.000 1.098 935 L CA 0.559 55.181 54.840 -0.364 0.000 0.840 935 L CB 0.139 41.807 42.059 -0.652 0.000 0.981 935 L HN 0.013 nan 8.230 nan 0.000 0.462 936 R N -0.288 120.176 120.500 -0.059 0.000 2.320 936 R HA 0.062 4.400 4.340 -0.002 0.000 0.211 936 R C 0.677 177.097 176.300 0.200 0.000 0.931 936 R CA -0.060 56.091 56.100 0.085 0.000 1.071 936 R CB 0.093 30.407 30.300 0.022 0.000 1.025 936 R HN 0.254 nan 8.270 nan 0.000 0.495 937 S N -0.940 114.831 115.700 0.118 0.000 2.586 937 S HA 0.122 4.590 4.470 -0.002 0.000 0.274 937 S C 1.590 176.142 174.600 -0.080 0.000 1.281 937 S CA -0.921 57.315 58.200 0.061 0.000 1.035 937 S CB 1.957 65.145 63.200 -0.021 0.000 0.962 937 S HN -0.140 nan 8.310 nan 0.000 0.512 938 V N 2.371 122.130 119.914 -0.259 0.000 2.313 938 V HA -0.255 3.863 4.120 -0.002 0.000 0.253 938 V C 2.816 178.702 176.094 -0.348 0.000 1.070 938 V CA 2.564 64.530 62.300 -0.557 0.000 1.057 938 V CB -1.669 29.988 31.823 -0.277 0.000 0.653 938 V HN 1.072 nan 8.190 nan 0.000 0.450 939 S N -0.805 114.794 115.700 -0.168 0.000 2.481 939 S HA 0.077 4.546 4.470 -0.002 0.000 0.231 939 S C 0.862 175.430 174.600 -0.054 0.000 0.996 939 S CA 0.144 58.288 58.200 -0.094 0.000 0.942 939 S CB -0.650 62.514 63.200 -0.060 0.000 0.768 939 S HN 0.511 nan 8.310 nan 0.000 0.520 940 I N 1.628 122.168 120.570 -0.051 0.000 7.450 940 I HA -0.213 3.956 4.170 -0.002 0.000 0.126 940 I C -0.039 176.075 176.117 -0.005 0.000 1.700 940 I CA 0.501 61.788 61.300 -0.021 0.000 2.278 940 I CB -1.001 37.029 38.000 0.050 0.000 3.393 940 I HN 0.523 nan 8.210 nan 0.000 0.236 941 E N 5.780 125.933 120.200 -0.078 0.000 2.113 941 E HA 0.514 4.863 4.350 -0.002 0.000 0.273 941 E C -0.562 175.953 176.600 -0.142 0.000 0.924 941 E CA -0.680 55.700 56.400 -0.034 0.000 0.764 941 E CB 0.901 30.575 29.700 -0.042 0.000 1.104 941 E HN 0.279 nan 8.360 nan 0.000 0.406 942 F N 5.335 125.127 119.950 -0.264 0.000 2.399 942 F HA 0.266 4.792 4.527 -0.002 0.000 0.342 942 F C -1.409 174.265 175.800 -0.209 0.000 1.106 942 F CA -1.915 55.862 58.000 -0.372 0.000 1.196 942 F CB 0.719 39.450 39.000 -0.450 0.000 1.163 942 F HN 0.395 nan 8.300 nan 0.000 0.547 943 P HA -0.056 nan 4.420 nan 0.000 0.264 943 P C -2.079 175.299 177.300 0.130 0.000 1.183 943 P CA -0.958 62.154 63.100 0.020 0.000 0.763 943 P CB 0.310 31.978 31.700 -0.054 0.000 0.807 944 P HA -0.217 nan 4.420 nan 0.000 0.218 944 P C 0.618 177.995 177.300 0.129 0.000 1.147 944 P CA 1.674 64.837 63.100 0.106 0.000 0.827 944 P CB -0.092 31.653 31.700 0.076 0.000 0.778 945 D N -1.981 118.522 120.400 0.170 0.000 2.342 945 D HA -0.024 4.615 4.640 -0.002 0.000 0.221 945 D C 0.177 176.601 176.300 0.208 0.000 1.101 945 D CA -0.883 53.213 54.000 0.160 0.000 0.837 945 D CB -1.203 39.687 40.800 0.150 0.000 0.938 945 D HN 0.076 nan 8.370 nan 0.000 0.508 946 F N 2.677 122.690 119.950 0.105 0.000 2.533 946 F HA 0.089 4.615 4.527 -0.001 0.000 0.378 946 F C 0.626 176.460 175.800 0.056 0.000 1.070 946 F CA -0.738 57.328 58.000 0.110 0.000 1.172 946 F CB 0.329 39.396 39.000 0.112 0.000 1.085 946 F HN -0.192 nan 8.300 nan 0.000 0.552 947 D N 5.300 125.394 120.400 -0.511 0.000 2.368 947 D HA -0.056 4.583 4.640 -0.002 0.000 0.268 947 D C -0.157 175.889 176.300 -0.424 0.000 1.298 947 D CA 0.274 54.045 54.000 -0.382 0.000 0.938 947 D CB 0.423 41.015 40.800 -0.345 0.000 1.101 947 D HN 0.576 nan 8.370 nan 0.000 0.509 948 D N 2.907 123.215 120.400 -0.154 0.000 2.370 948 D HA 0.061 4.700 4.640 -0.002 0.000 0.230 948 D C 0.528 176.789 176.300 -0.066 0.000 1.143 948 D CA -0.165 53.798 54.000 -0.062 0.000 0.834 948 D CB 0.378 41.179 40.800 0.001 0.000 0.944 948 D HN 0.264 nan 8.370 nan 0.000 0.504 949 N N -0.208 118.436 118.700 -0.094 0.000 2.677 949 N HA 0.047 4.786 4.740 -0.002 0.000 0.242 949 N C 1.285 176.762 175.510 -0.055 0.000 1.044 949 N CA 0.348 53.361 53.050 -0.061 0.000 0.934 949 N CB 0.189 38.642 38.487 -0.055 0.000 1.595 949 N HN -0.012 nan 8.380 nan 0.000 0.459 950 K N 0.563 120.912 120.400 -0.084 0.000 2.116 950 K HA 0.224 4.542 4.320 -0.002 0.000 0.203 950 K C 0.756 177.344 176.600 -0.021 0.000 1.052 950 K CA 0.885 57.140 56.287 -0.053 0.000 0.952 950 K CB 0.107 32.560 32.500 -0.078 0.000 0.729 950 K HN 0.094 nan 8.250 nan 0.000 0.446 951 M N 0.946 120.486 119.600 -0.099 0.000 2.972 951 M HA 0.177 4.656 4.480 -0.002 0.000 0.323 951 M C 1.013 177.352 176.300 0.064 0.000 1.213 951 M CA -0.125 55.159 55.300 -0.027 0.000 0.935 951 M CB 0.711 33.183 32.600 -0.213 0.000 1.289 951 M HN -0.024 nan 8.290 nan 0.000 0.525 952 K N 1.150 121.575 120.400 0.042 0.000 2.026 952 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 952 K C 1.811 178.427 176.600 0.028 0.000 1.048 952 K CA 1.579 57.880 56.287 0.023 0.000 0.929 952 K CB 0.154 32.645 32.500 -0.015 0.000 0.713 952 K HN 0.370 nan 8.250 nan 0.000 0.439 953 V N 1.937 121.893 119.914 0.069 0.000 2.488 953 V HA -0.141 3.978 4.120 -0.002 0.000 0.246 953 V C 1.974 178.211 176.094 0.239 0.000 1.046 953 V CA 1.899 64.229 62.300 0.050 0.000 1.053 953 V CB -0.292 31.559 31.823 0.047 0.000 0.679 953 V HN 0.475 nan 8.190 nan 0.000 0.458 954 E N 0.803 121.242 120.200 0.398 0.000 2.150 954 E HA -0.307 4.042 4.350 -0.002 0.000 0.193 954 E C 2.095 178.860 176.600 0.275 0.000 0.985 954 E CA 1.677 58.315 56.400 0.397 0.000 0.814 954 E CB -0.518 29.196 29.700 0.022 0.000 0.752 954 E HN 0.721 nan 8.360 nan 0.000 0.466 955 K N 1.583 122.129 120.400 0.243 0.000 2.148 955 K HA -0.116 4.203 4.320 -0.002 0.000 0.204 955 K C 2.304 178.922 176.600 0.030 0.000 1.050 955 K CA 1.082 57.454 56.287 0.142 0.000 0.942 955 K CB 0.058 32.625 32.500 0.112 0.000 0.724 955 K HN -0.020 nan 8.250 nan 0.000 0.446 956 K N 0.957 121.362 120.400 0.007 0.000 2.002 956 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 956 K C 2.040 178.690 176.600 0.084 0.000 1.048 956 K CA 1.593 57.843 56.287 -0.062 0.000 0.930 956 K CB -0.155 32.175 32.500 -0.283 0.000 0.714 956 K HN 0.154 nan 8.250 nan 0.000 0.438 957 I N 1.247 121.935 120.570 0.196 0.000 2.127 957 I HA -0.326 3.843 4.170 -0.002 0.000 0.241 957 I C 2.415 178.713 176.117 0.301 0.000 1.075 957 I CA 1.318 62.831 61.300 0.354 0.000 1.334 957 I CB -0.290 37.977 38.000 0.444 0.000 1.040 957 I HN 0.196 nan 8.210 nan 0.000 0.405 958 I N 0.057 120.805 120.570 0.296 0.000 2.163 958 I HA -0.317 3.851 4.170 -0.002 0.000 0.243 958 I C 2.791 179.013 176.117 0.175 0.000 1.085 958 I CA 1.162 62.601 61.300 0.232 0.000 1.347 958 I CB -0.528 37.600 38.000 0.214 0.000 1.044 958 I HN 0.260 nan 8.210 nan 0.000 0.408 959 R N 1.299 121.945 120.500 0.242 0.000 2.105 959 R HA -0.136 4.202 4.340 -0.002 0.000 0.239 959 R C 2.125 178.519 176.300 0.158 0.000 1.135 959 R CA 1.588 57.817 56.100 0.216 0.000 0.967 959 R CB -0.647 29.741 30.300 0.146 0.000 0.861 959 R HN 0.403 nan 8.270 nan 0.000 0.442 960 L N 0.100 121.430 121.223 0.177 0.000 2.072 960 L HA -0.114 4.225 4.340 -0.002 0.000 0.205 960 L C 2.480 179.451 176.870 0.167 0.000 1.079 960 L CA 0.821 55.772 54.840 0.186 0.000 0.752 960 L CB -0.421 41.788 42.059 0.251 0.000 0.906 960 L HN 0.137 nan 8.230 nan 0.000 0.436 961 L N 0.361 121.680 121.223 0.159 0.000 2.131 961 L HA -0.158 4.180 4.340 -0.002 0.000 0.210 961 L C 2.045 178.943 176.870 0.046 0.000 1.092 961 L CA 1.094 56.005 54.840 0.119 0.000 0.759 961 L CB -0.246 41.885 42.059 0.121 0.000 0.903 961 L HN 0.372 nan 8.230 nan 0.000 0.435 962 I N -3.571 116.986 120.570 -0.021 0.000 3.858 962 I HA 0.190 4.359 4.170 -0.002 0.000 0.325 962 I C 0.080 176.339 176.117 0.238 0.000 1.403 962 I CA -0.557 60.681 61.300 -0.103 0.000 1.169 962 I CB -0.497 37.277 38.000 -0.377 0.000 1.077 962 I HN -0.018 nan 8.210 nan 0.000 0.403 963 D N 1.439 121.979 120.400 0.234 0.000 2.425 963 D HA 0.004 4.643 4.640 -0.002 0.000 0.247 963 D C 1.333 177.806 176.300 0.288 0.000 1.147 963 D CA 0.060 54.217 54.000 0.262 0.000 0.879 963 D CB 0.546 41.455 40.800 0.182 0.000 1.179 963 D HN 0.226 nan 8.370 nan 0.000 0.456 964 H N 2.146 121.284 119.070 0.113 0.000 2.557 964 H HA -0.094 4.460 4.556 -0.004 0.000 0.287 964 H C -0.077 175.268 175.328 0.030 0.000 1.043 964 H CA 0.526 56.605 56.048 0.051 0.000 1.226 964 H CB 0.313 30.087 29.762 0.019 0.000 1.361 964 H HN 0.413 nan 8.280 nan 0.000 0.592 965 D N 0.587 121.079 120.400 0.152 0.000 2.427 965 D HA 0.074 4.713 4.640 -0.002 0.000 0.226 965 D C -1.453 174.899 176.300 0.087 0.000 1.076 965 D CA -2.616 51.440 54.000 0.093 0.000 0.849 965 D CB 1.433 42.281 40.800 0.081 0.000 1.052 965 D HN -0.015 nan 8.370 nan 0.000 0.515 966 P HA -0.175 nan 4.420 nan 0.000 0.219 966 P C 0.471 177.810 177.300 0.066 0.000 1.146 966 P CA 1.106 64.248 63.100 0.070 0.000 0.808 966 P CB 0.300 32.033 31.700 0.055 0.000 0.779 967 N N 0.164 118.896 118.700 0.054 0.000 2.396 967 N HA -0.053 4.686 4.740 -0.002 0.000 0.180 967 N C 1.381 176.924 175.510 0.055 0.000 1.028 967 N CA 0.543 53.620 53.050 0.045 0.000 0.893 967 N CB -0.116 38.391 38.487 0.032 0.000 0.967 967 N HN 0.346 nan 8.380 nan 0.000 0.440 968 K N 0.723 121.164 120.400 0.069 0.000 2.404 968 K HA 0.119 4.437 4.320 -0.002 0.000 0.194 968 K C 0.237 176.895 176.600 0.096 0.000 1.023 968 K CA 0.021 56.355 56.287 0.078 0.000 1.094 968 K CB 0.372 32.922 32.500 0.084 0.000 0.841 968 K HN -0.000 nan 8.250 nan 0.000 0.523 969 R N 3.004 123.564 120.500 0.100 0.000 2.234 969 R HA 0.122 4.461 4.340 -0.002 0.000 0.324 969 R C -2.365 173.995 176.300 0.100 0.000 1.054 969 R CA -1.778 54.392 56.100 0.116 0.000 0.912 969 R CB 0.593 30.971 30.300 0.130 0.000 1.030 969 R HN 0.002 nan 8.270 nan 0.000 0.455 970 P HA 0.087 nan 4.420 nan 0.000 0.275 970 P C -0.283 177.069 177.300 0.087 0.000 1.228 970 P CA -0.277 62.872 63.100 0.082 0.000 0.786 970 P CB 1.153 32.904 31.700 0.085 0.000 0.927 971 G N 0.661 109.501 108.800 0.068 0.000 2.504 971 G HA2 0.381 4.339 3.960 -0.002 0.000 0.288 971 G HA3 0.381 4.339 3.960 -0.002 0.000 0.288 971 G C 1.175 176.117 174.900 0.070 0.000 1.182 971 G CA -0.092 45.063 45.100 0.091 0.000 0.894 971 G HN 0.481 nan 8.290 nan 0.000 0.521 972 A N 0.530 123.400 122.820 0.083 0.000 1.917 972 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 972 A C 2.374 179.946 177.584 -0.020 0.000 1.182 972 A CA 2.258 54.290 52.037 -0.008 0.000 0.633 972 A CB -0.387 18.574 19.000 -0.065 0.000 0.819 972 A HN 0.564 nan 8.150 nan 0.000 0.448 973 R N -0.335 120.171 120.500 0.009 0.000 2.115 973 R HA -0.041 4.298 4.340 -0.002 0.000 0.230 973 R C 2.025 178.314 176.300 -0.020 0.000 1.111 973 R CA 2.289 58.389 56.100 0.000 0.000 0.976 973 R CB -1.493 28.818 30.300 0.019 0.000 0.870 973 R HN 0.444 nan 8.270 nan 0.000 0.445 974 T N 1.159 115.702 114.554 -0.018 0.000 2.708 974 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 974 T C 1.497 176.138 174.700 -0.098 0.000 1.037 974 T CA 1.396 63.464 62.100 -0.053 0.000 1.146 974 T CB -0.268 68.578 68.868 -0.038 0.000 0.865 974 T HN 0.066 nan 8.240 nan 0.000 0.435 975 L N 0.691 121.879 121.223 -0.059 0.000 2.046 975 L HA 0.080 4.419 4.340 -0.002 0.000 0.208 975 L C 2.239 179.079 176.870 -0.050 0.000 1.077 975 L CA 1.390 56.203 54.840 -0.046 0.000 0.747 975 L CB -0.733 41.353 42.059 0.046 0.000 0.896 975 L HN 0.263 nan 8.230 nan 0.000 0.432 976 L N -0.517 120.678 121.223 -0.046 0.000 2.191 976 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 976 L C 1.342 178.185 176.870 -0.044 0.000 1.103 976 L CA 0.858 55.679 54.840 -0.032 0.000 0.769 976 L CB -0.404 41.640 42.059 -0.024 0.000 0.908 976 L HN 0.390 nan 8.230 nan 0.000 0.438 977 N N -1.321 117.334 118.700 -0.075 0.000 2.270 977 N HA -0.015 4.724 4.740 -0.002 0.000 0.198 977 N C 1.744 177.158 175.510 -0.159 0.000 1.117 977 N CA 0.766 53.763 53.050 -0.088 0.000 0.845 977 N CB 0.404 38.848 38.487 -0.071 0.000 0.980 977 N HN 0.274 nan 8.380 nan 0.000 0.486 978 S N -0.457 115.089 115.700 -0.257 0.000 2.461 978 S HA 0.101 4.570 4.470 -0.002 0.000 0.228 978 S C 1.611 175.999 174.600 -0.354 0.000 1.005 978 S CA 0.787 58.680 58.200 -0.512 0.000 0.942 978 S CB -0.137 62.428 63.200 -1.059 0.000 0.776 978 S HN 0.326 nan 8.310 nan 0.000 0.514 979 G N -0.105 108.616 108.800 -0.130 0.000 2.162 979 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.260 979 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.260 979 G C 0.415 175.413 174.900 0.162 0.000 0.976 979 G CA 0.333 45.436 45.100 0.005 0.000 0.655 979 G HN 0.468 nan 8.290 nan 0.000 0.533 980 W N -0.231 121.070 121.300 0.002 0.000 2.476 980 W HA 0.445 5.103 4.660 -0.003 0.000 0.281 980 W C 1.237 177.690 176.519 -0.109 0.000 1.230 980 W CA 0.088 57.429 57.345 -0.007 0.000 1.287 980 W CB -0.595 28.907 29.460 0.069 0.000 1.108 980 W HN 0.194 nan 8.180 nan 0.000 0.567 981 L N 1.270 122.563 121.223 0.118 0.000 2.397 981 L HA 0.210 4.549 4.340 -0.002 0.000 0.271 981 L C -1.364 175.375 176.870 -0.219 0.000 1.148 981 L CA -1.517 53.237 54.840 -0.143 0.000 0.825 981 L CB -1.038 41.053 42.059 0.055 0.000 1.117 981 L HN -0.346 nan 8.230 nan 0.000 0.456 982 P HA 0.264 nan 4.420 nan 0.000 0.273 982 P C -0.845 176.382 177.300 -0.121 0.000 1.258 982 P CA -0.246 62.686 63.100 -0.281 0.000 0.802 982 P CB 0.542 32.005 31.700 -0.395 0.000 1.040 983 V N 0.000 119.871 119.914 -0.071 0.000 2.409 983 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 983 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 983 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 983 V HN 0.000 nan 8.190 nan 0.000 0.556