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 1zy5_1_A 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 VXXXXXXKKK STLFIQMEYC DATA SEQUENCE ENGTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLAKNVH RXXXXXXXXX XXXXXXXXXX XXXXXXAMYV DATA SEQUENCE ATEVLDGTGH YNEKIDMYSL GIIFFEMIYP FSTGMERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKM KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVKHQDEVIK DATA SEQUENCE EALKS 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 0.000 174.585 174.600 -0.025 0.000 1.055 592 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 592 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 593 L N 3.021 124.242 121.223 -0.003 0.000 2.490 593 L HA 0.532 4.872 4.340 -0.000 0.000 0.245 593 L C 2.308 179.152 176.870 -0.044 0.000 1.185 593 L CA -1.066 53.768 54.840 -0.010 0.000 0.813 593 L CB 0.281 42.370 42.059 0.049 0.000 1.233 593 L HN 0.917 nan 8.230 nan 0.000 0.489 594 R N -0.436 119.990 120.500 -0.125 0.000 2.096 594 R HA -0.262 4.078 4.340 -0.000 0.000 0.240 594 R C 2.140 178.433 176.300 -0.011 0.000 1.139 594 R CA 2.029 57.979 56.100 -0.250 0.000 0.952 594 R CB -0.396 29.426 30.300 -0.797 0.000 0.854 594 R HN 0.588 nan 8.270 nan 0.000 0.436 595 Y N 0.425 120.720 120.300 -0.008 0.000 2.145 595 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 595 Y C 2.134 178.121 175.900 0.145 0.000 1.145 595 Y CA 1.614 59.763 58.100 0.082 0.000 1.148 595 Y CB -0.648 37.585 38.460 -0.378 0.000 0.981 595 Y HN 0.219 nan 8.280 nan 0.000 0.507 596 A N -1.385 121.454 122.820 0.032 0.000 1.933 596 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 596 A C 2.525 180.063 177.584 -0.078 0.000 1.175 596 A CA 1.936 53.947 52.037 -0.043 0.000 0.628 596 A CB -1.284 17.732 19.000 0.026 0.000 0.814 596 A HN 0.498 nan 8.150 nan 0.000 0.444 597 S N -0.395 115.264 115.700 -0.068 0.000 2.357 597 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 597 S C 1.360 175.864 174.600 -0.161 0.000 1.031 597 S CA 1.648 59.785 58.200 -0.106 0.000 0.982 597 S CB -0.346 62.785 63.200 -0.115 0.000 0.853 597 S HN 0.527 nan 8.310 nan 0.000 0.458 598 D N -0.461 119.823 120.400 -0.194 0.000 2.354 598 D HA 0.293 4.933 4.640 -0.000 0.000 0.209 598 D C -0.493 175.412 176.300 -0.659 0.000 1.015 598 D CA 0.323 54.068 54.000 -0.425 0.000 0.867 598 D CB 0.200 40.657 40.800 -0.572 0.000 0.933 598 D HN 0.343 nan 8.370 nan 0.000 0.520 599 F N 0.022 119.826 119.950 -0.244 0.000 2.577 599 F HA 0.414 4.941 4.527 -0.000 0.000 0.318 599 F C 0.119 175.760 175.800 -0.265 0.000 1.065 599 F CA -1.296 56.558 58.000 -0.244 0.000 0.929 599 F CB 1.868 40.688 39.000 -0.301 0.000 1.237 599 F HN -0.451 nan 8.300 nan 0.000 0.468 600 E N 1.566 121.794 120.200 0.046 0.000 2.145 600 E HA 0.189 4.539 4.350 -0.000 0.000 0.262 600 E C -0.977 175.669 176.600 0.077 0.000 0.883 600 E CA -0.486 55.921 56.400 0.011 0.000 0.748 600 E CB 1.070 30.771 29.700 0.003 0.000 1.140 600 E HN 0.569 nan 8.360 nan 0.000 0.417 601 E N 4.910 125.149 120.200 0.066 0.000 2.376 601 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 601 E C 0.408 177.078 176.600 0.117 0.000 1.009 601 E CA -0.166 56.320 56.400 0.144 0.000 0.902 601 E CB 0.537 30.359 29.700 0.205 0.000 0.972 601 E HN 0.592 nan 8.360 nan 0.000 0.439 602 I N 2.542 123.183 120.570 0.118 0.000 2.947 602 I HA 0.266 4.436 4.170 -0.000 0.000 0.263 602 I C 0.696 176.851 176.117 0.064 0.000 1.130 602 I CA 0.538 61.893 61.300 0.092 0.000 1.448 602 I CB -0.716 37.346 38.000 0.105 0.000 1.222 602 I HN 0.496 nan 8.210 nan 0.000 0.453 603 A N 0.255 123.108 122.820 0.054 0.000 2.604 603 A HA 0.615 4.934 4.320 -0.000 0.000 0.295 603 A C -1.147 176.465 177.584 0.047 0.000 1.067 603 A CA -0.399 51.665 52.037 0.045 0.000 0.683 603 A CB 1.284 20.302 19.000 0.030 0.000 1.281 603 A HN -0.176 nan 8.150 nan 0.000 0.407 604 V N 2.670 122.612 119.914 0.046 0.000 2.488 604 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 604 V C 1.000 177.121 176.094 0.046 0.000 1.046 604 V CA 0.117 62.442 62.300 0.041 0.000 0.986 604 V CB 0.912 32.755 31.823 0.032 0.000 0.989 604 V HN 0.809 nan 8.190 nan 0.000 0.475 605 L N 3.822 125.078 121.223 0.054 0.000 2.298 605 L HA 0.465 4.805 4.340 -0.000 0.000 0.209 605 L C 1.053 177.961 176.870 0.063 0.000 1.084 605 L CA 0.845 55.731 54.840 0.077 0.000 0.816 605 L CB 0.099 42.228 42.059 0.116 0.000 0.967 605 L HN 0.795 nan 8.230 nan 0.000 0.460 606 G N -0.871 107.956 108.800 0.045 0.000 2.673 606 G HA2 0.516 4.475 3.960 -0.000 0.000 0.292 606 G HA3 0.516 4.475 3.960 -0.000 0.000 0.292 606 G C -2.023 172.884 174.900 0.011 0.000 1.450 606 G CA -0.267 44.850 45.100 0.030 0.000 0.837 606 G HN -0.121 nan 8.290 nan 0.000 0.505 607 Q N -1.081 118.717 119.800 -0.002 0.000 2.544 607 Q HA 0.779 5.119 4.340 -0.000 0.000 0.291 607 Q C -0.196 175.786 176.000 -0.031 0.000 1.068 607 Q CA -0.396 55.397 55.803 -0.018 0.000 0.785 607 Q CB 2.641 31.366 28.738 -0.021 0.000 1.481 607 Q HN 1.239 nan 8.270 nan 0.000 0.430 608 G N -0.696 108.074 108.800 -0.051 0.000 2.606 608 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 608 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 608 G C -0.349 174.460 174.900 -0.153 0.000 1.360 608 G CA -0.096 44.954 45.100 -0.083 0.000 0.783 608 G HN 0.672 nan 8.290 nan 0.000 0.484 609 A N -0.971 121.682 122.820 -0.279 0.000 1.978 609 A HA 0.177 4.497 4.320 -0.000 0.000 0.220 609 A C 1.520 178.745 177.584 -0.599 0.000 1.170 609 A CA 1.730 53.463 52.037 -0.508 0.000 0.636 609 A CB -0.484 18.051 19.000 -0.774 0.000 0.810 609 A HN 0.581 nan 8.150 nan 0.000 0.448 610 F N -1.790 118.139 119.950 -0.035 0.000 2.661 610 F HA 0.467 4.994 4.527 0.000 0.000 0.306 610 F C 1.289 177.040 175.800 -0.081 0.000 1.094 610 F CA 0.323 58.295 58.000 -0.047 0.000 1.254 610 F CB 0.751 39.750 39.000 -0.001 0.000 1.040 610 F HN 0.459 nan 8.300 nan 0.000 0.562 611 G N 0.539 109.354 108.800 0.025 0.000 2.373 611 G HA2 0.358 4.318 3.960 -0.000 0.000 0.250 611 G HA3 0.358 4.318 3.960 -0.000 0.000 0.250 611 G C -1.865 173.003 174.900 -0.053 0.000 1.304 611 G CA -0.764 44.311 45.100 -0.042 0.000 0.948 611 G HN 0.129 nan 8.290 nan 0.000 0.474 612 Q N -1.829 117.922 119.800 -0.083 0.000 2.648 612 Q HA 0.760 5.100 4.340 -0.000 0.000 0.300 612 Q C -1.712 174.249 176.000 -0.065 0.000 0.954 612 Q CA -1.136 54.633 55.803 -0.057 0.000 0.757 612 Q CB 2.578 31.289 28.738 -0.046 0.000 1.482 612 Q HN 0.766 nan 8.270 nan 0.000 0.437 613 V N 1.309 121.211 119.914 -0.021 0.000 2.487 613 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 613 V C -0.371 175.733 176.094 0.017 0.000 1.028 613 V CA -0.552 61.745 62.300 -0.004 0.000 0.860 613 V CB 1.533 33.381 31.823 0.042 0.000 0.991 613 V HN 0.665 nan 8.190 nan 0.000 0.427 614 V N 2.011 121.935 119.914 0.017 0.000 3.074 614 V HA 0.718 4.837 4.120 -0.000 0.000 0.314 614 V C -0.610 175.505 176.094 0.035 0.000 1.117 614 V CA -1.121 61.204 62.300 0.042 0.000 1.014 614 V CB 2.076 33.944 31.823 0.074 0.000 1.057 614 V HN 0.820 nan 8.190 nan 0.000 0.438 615 K N 1.730 122.129 120.400 -0.001 0.000 2.240 615 K HA 0.829 5.149 4.320 -0.000 0.000 0.271 615 K C -0.576 176.049 176.600 0.042 0.000 1.018 615 K CA -0.118 56.094 56.287 -0.124 0.000 0.874 615 K CB 1.328 33.640 32.500 -0.314 0.000 1.098 615 K HN 1.313 nan 8.250 nan 0.000 0.458 616 A N 4.640 127.544 122.820 0.141 0.000 2.435 616 A HA 0.553 4.873 4.320 -0.000 0.000 0.304 616 A C -1.095 176.694 177.584 0.343 0.000 1.064 616 A CA -0.976 51.220 52.037 0.264 0.000 0.727 616 A CB 1.244 20.436 19.000 0.320 0.000 1.284 616 A HN 0.830 nan 8.150 nan 0.000 0.415 617 R N 1.215 121.862 120.500 0.245 0.000 2.312 617 R HA 0.266 4.606 4.340 -0.000 0.000 0.311 617 R C -0.559 175.800 176.300 0.099 0.000 1.004 617 R CA -0.476 55.652 56.100 0.045 0.000 0.902 617 R CB 1.169 31.386 30.300 -0.139 0.000 1.073 617 R HN 0.814 nan 8.270 nan 0.000 0.457 618 N N 0.990 119.716 118.700 0.044 0.000 2.458 618 N HA 0.088 4.828 4.740 -0.000 0.000 0.270 618 N C 0.808 176.149 175.510 -0.283 0.000 1.102 618 N CA -0.041 52.829 53.050 -0.299 0.000 0.967 618 N CB 1.389 39.760 38.487 -0.194 0.000 1.078 618 N HN 0.665 nan 8.380 nan 0.000 0.471 619 A N 3.945 126.548 122.820 -0.362 0.000 2.067 619 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 619 A C 1.756 179.213 177.584 -0.212 0.000 1.158 619 A CA 0.950 52.840 52.037 -0.245 0.000 0.661 619 A CB -0.514 18.346 19.000 -0.234 0.000 0.801 619 A HN 0.769 nan 8.150 nan 0.000 0.452 620 L N -0.430 120.644 121.223 -0.249 0.000 2.068 620 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 620 L C 1.816 178.604 176.870 -0.137 0.000 1.076 620 L CA 1.540 56.268 54.840 -0.187 0.000 0.753 620 L CB -0.478 41.455 42.059 -0.209 0.000 0.910 620 L HN 0.557 nan 8.230 nan 0.000 0.439 621 D N -2.691 117.635 120.400 -0.124 0.000 2.398 621 D HA 0.004 4.643 4.640 -0.000 0.000 0.210 621 D C 0.869 177.114 176.300 -0.092 0.000 1.094 621 D CA 0.300 54.253 54.000 -0.079 0.000 0.839 621 D CB 0.516 41.297 40.800 -0.032 0.000 0.963 621 D HN 0.010 nan 8.370 nan 0.000 0.506 622 S N -0.968 114.654 115.700 -0.129 0.000 3.270 622 S HA -0.253 4.217 4.470 -0.000 0.000 0.293 622 S C 0.427 174.856 174.600 -0.284 0.000 1.278 622 S CA 0.654 58.744 58.200 -0.183 0.000 1.038 622 S CB -1.378 61.737 63.200 -0.142 0.000 1.218 622 S HN 0.537 nan 8.310 nan 0.000 0.659 623 R N -0.281 120.094 120.500 -0.209 0.000 2.500 623 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 623 R C -0.313 175.749 176.300 -0.395 0.000 1.026 623 R CA -0.396 55.523 56.100 -0.302 0.000 1.058 623 R CB 0.458 30.623 30.300 -0.224 0.000 1.078 623 R HN 0.243 nan 8.270 nan 0.000 0.509 624 Y N 1.012 121.198 120.300 -0.190 0.000 2.301 624 Y HA 0.251 4.801 4.550 -0.000 0.000 0.325 624 Y C -0.281 175.378 175.900 -0.401 0.000 1.203 624 Y CA 0.113 58.110 58.100 -0.172 0.000 1.255 624 Y CB 0.705 39.051 38.460 -0.191 0.000 1.232 624 Y HN 0.396 nan 8.280 nan 0.000 0.501 625 Y N -0.288 120.147 120.300 0.225 0.000 2.562 625 Y HA 0.651 5.201 4.550 -0.000 0.000 0.345 625 Y C -0.504 175.467 175.900 0.118 0.000 1.045 625 Y CA -1.649 56.595 58.100 0.241 0.000 1.028 625 Y CB 1.786 40.428 38.460 0.303 0.000 1.297 625 Y HN 0.609 nan 8.280 nan 0.000 0.463 626 A N 3.302 126.307 122.820 0.308 0.000 2.260 626 A HA 0.688 5.008 4.320 -0.000 0.000 0.308 626 A C -1.064 176.586 177.584 0.110 0.000 1.254 626 A CA -0.424 51.716 52.037 0.173 0.000 0.874 626 A CB -0.121 18.992 19.000 0.189 0.000 1.153 626 A HN 0.504 nan 8.150 nan 0.000 0.527 627 I N 2.560 123.158 120.570 0.048 0.000 2.339 627 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 627 I C 0.302 176.357 176.117 -0.103 0.000 0.994 627 I CA -0.300 60.974 61.300 -0.043 0.000 1.191 627 I CB 1.316 39.275 38.000 -0.068 0.000 1.343 627 I HN 0.708 nan 8.210 nan 0.000 0.458 628 K N 6.840 127.153 120.400 -0.145 0.000 2.183 628 K HA 0.437 4.757 4.320 -0.000 0.000 0.274 628 K C -0.733 175.677 176.600 -0.317 0.000 1.009 628 K CA -0.576 55.615 56.287 -0.159 0.000 0.888 628 K CB 1.127 33.579 32.500 -0.080 0.000 1.078 628 K HN 0.500 nan 8.250 nan 0.000 0.459 629 K N 5.252 125.432 120.400 -0.366 0.000 2.358 629 K HA 0.433 4.753 4.320 -0.000 0.000 0.260 629 K C -0.742 175.645 176.600 -0.355 0.000 0.956 629 K CA -0.531 55.396 56.287 -0.601 0.000 0.834 629 K CB 1.544 33.618 32.500 -0.710 0.000 1.102 629 K HN 0.478 nan 8.250 nan 0.000 0.431 630 I N 2.805 123.171 120.570 -0.339 0.000 2.410 630 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 630 I C -0.355 175.674 176.117 -0.147 0.000 1.009 630 I CA -0.745 60.462 61.300 -0.155 0.000 1.111 630 I CB 1.652 39.582 38.000 -0.118 0.000 1.262 630 I HN 0.411 nan 8.210 nan 0.000 0.443 631 R N 5.610 126.080 120.500 -0.051 0.000 2.387 631 R HA 0.585 4.925 4.340 -0.000 0.000 0.314 631 R C -1.167 175.159 176.300 0.043 0.000 0.958 631 R CA -0.372 55.710 56.100 -0.031 0.000 0.846 631 R CB 1.008 31.282 30.300 -0.043 0.000 1.147 631 R HN 0.648 nan 8.270 nan 0.000 0.447 632 H N 0.244 119.285 119.070 -0.047 0.000 2.876 632 H HA 0.071 4.627 4.556 -0.000 0.000 0.284 632 H C -1.003 174.299 175.328 -0.042 0.000 1.445 632 H CA -0.128 55.886 56.048 -0.057 0.000 1.141 632 H CB 1.423 31.070 29.762 -0.192 0.000 1.816 632 H HN 0.717 nan 8.280 nan 0.000 0.511 633 T N -0.351 114.439 114.554 0.392 0.000 2.900 633 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 633 T C 1.222 175.963 174.700 0.068 0.000 1.065 633 T CA -0.099 62.102 62.100 0.169 0.000 1.105 633 T CB 0.638 69.597 68.868 0.152 0.000 0.979 633 T HN 0.527 nan 8.240 nan 0.000 0.544 634 E N 0.711 120.939 120.200 0.046 0.000 2.118 634 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 634 E C 1.905 178.498 176.600 -0.012 0.000 0.992 634 E CA 1.515 57.926 56.400 0.019 0.000 0.804 634 E CB -0.110 29.608 29.700 0.030 0.000 0.741 634 E HN 0.862 nan 8.360 nan 0.000 0.458 635 E N 1.491 121.682 120.200 -0.015 0.000 2.051 635 E HA -0.172 4.177 4.350 -0.000 0.000 0.192 635 E C 1.871 178.415 176.600 -0.092 0.000 0.991 635 E CA 1.313 57.688 56.400 -0.040 0.000 0.799 635 E CB 0.098 29.781 29.700 -0.030 0.000 0.748 635 E HN -0.047 nan 8.360 nan 0.000 0.449 636 K N 0.120 120.430 120.400 -0.151 0.000 2.057 636 K HA -0.050 4.269 4.320 -0.000 0.000 0.206 636 K C 2.305 178.758 176.600 -0.246 0.000 1.050 636 K CA 0.971 57.077 56.287 -0.300 0.000 0.935 636 K CB -0.499 31.578 32.500 -0.705 0.000 0.715 636 K HN 0.280 nan 8.250 nan 0.000 0.439 637 L N 1.618 122.744 121.223 -0.162 0.000 2.141 637 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 637 L C 2.538 179.356 176.870 -0.086 0.000 1.094 637 L CA 1.289 56.058 54.840 -0.118 0.000 0.763 637 L CB -0.690 41.331 42.059 -0.063 0.000 0.908 637 L HN 0.206 nan 8.230 nan 0.000 0.437 638 S N -0.762 114.898 115.700 -0.068 0.000 2.400 638 S HA -0.228 4.242 4.470 -0.000 0.000 0.232 638 S C 2.002 176.568 174.600 -0.057 0.000 1.025 638 S CA 1.645 59.817 58.200 -0.047 0.000 0.993 638 S CB -1.057 62.121 63.200 -0.036 0.000 0.808 638 S HN 0.596 nan 8.310 nan 0.000 0.478 639 T N 0.323 114.829 114.554 -0.080 0.000 3.098 639 T HA 0.127 4.477 4.350 -0.000 0.000 0.266 639 T C 1.453 176.110 174.700 -0.073 0.000 1.145 639 T CA 0.804 62.858 62.100 -0.078 0.000 1.092 639 T CB -0.897 67.912 68.868 -0.098 0.000 0.908 639 T HN 0.863 nan 8.240 nan 0.000 0.526 640 I N -3.237 117.289 120.570 -0.074 0.000 4.240 640 I HA 0.391 4.561 4.170 -0.000 0.000 0.331 640 I C 1.653 177.741 176.117 -0.049 0.000 1.381 640 I CA -0.478 60.784 61.300 -0.063 0.000 1.136 640 I CB -0.095 37.861 38.000 -0.073 0.000 1.137 640 I HN 0.030 nan 8.210 nan 0.000 0.411 641 L N 0.785 121.985 121.223 -0.040 0.000 2.083 641 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 641 L C 2.768 179.625 176.870 -0.021 0.000 1.083 641 L CA 1.832 56.659 54.840 -0.022 0.000 0.752 641 L CB -0.577 41.476 42.059 -0.010 0.000 0.899 641 L HN 0.452 nan 8.230 nan 0.000 0.433 642 S N -0.226 115.456 115.700 -0.029 0.000 2.355 642 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 642 S C 1.826 176.398 174.600 -0.047 0.000 1.031 642 S CA 1.321 59.501 58.200 -0.032 0.000 0.993 642 S CB -0.075 63.106 63.200 -0.033 0.000 0.859 642 S HN 0.428 nan 8.310 nan 0.000 0.453 643 E N 0.155 120.322 120.200 -0.055 0.000 2.077 643 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 643 E C 2.134 178.669 176.600 -0.109 0.000 0.989 643 E CA 1.450 57.804 56.400 -0.077 0.000 0.800 643 E CB -0.223 29.438 29.700 -0.065 0.000 0.746 643 E HN 0.395 nan 8.360 nan 0.000 0.452 644 V N 1.382 121.250 119.914 -0.076 0.000 2.427 644 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 644 V C 2.311 178.373 176.094 -0.052 0.000 1.051 644 V CA 1.276 63.537 62.300 -0.065 0.000 1.048 644 V CB -0.338 31.482 31.823 -0.005 0.000 0.666 644 V HN 0.323 nan 8.190 nan 0.000 0.456 645 M N -0.716 118.866 119.600 -0.031 0.000 2.159 645 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 645 M C 2.198 178.471 176.300 -0.045 0.000 1.063 645 M CA 1.854 57.146 55.300 -0.013 0.000 1.110 645 M CB -1.024 31.573 32.600 -0.004 0.000 1.374 645 M HN 0.301 nan 8.290 nan 0.000 0.411 646 L N -0.463 120.711 121.223 -0.081 0.000 2.056 646 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 646 L C 2.442 179.207 176.870 -0.176 0.000 1.078 646 L CA 0.759 55.534 54.840 -0.108 0.000 0.749 646 L CB -0.606 41.386 42.059 -0.111 0.000 0.901 646 L HN 0.241 nan 8.230 nan 0.000 0.433 647 L N -0.202 120.851 121.223 -0.283 0.000 2.042 647 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 647 L C 2.726 179.426 176.870 -0.283 0.000 1.076 647 L CA 1.225 55.759 54.840 -0.511 0.000 0.749 647 L CB -0.691 40.843 42.059 -0.875 0.000 0.893 647 L HN 0.268 nan 8.230 nan 0.000 0.432 648 A N -0.411 122.344 122.820 -0.108 0.000 2.172 648 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 648 A C 2.366 179.965 177.584 0.024 0.000 1.154 648 A CA 1.529 53.581 52.037 0.025 0.000 0.701 648 A CB -0.449 18.598 19.000 0.078 0.000 0.789 648 A HN 0.544 nan 8.150 nan 0.000 0.465 649 S N -0.765 114.929 115.700 -0.010 0.000 2.528 649 S HA 0.265 4.735 4.470 -0.000 0.000 0.219 649 S C 0.560 175.196 174.600 0.061 0.000 0.985 649 S CA -0.366 57.847 58.200 0.022 0.000 0.914 649 S CB -0.507 62.693 63.200 0.000 0.000 0.776 649 S HN 0.378 nan 8.310 nan 0.000 0.526 650 L N 2.753 124.008 121.223 0.053 0.000 2.426 650 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 650 L C 0.391 177.369 176.870 0.181 0.000 1.169 650 L CA -0.174 54.778 54.840 0.187 0.000 0.836 650 L CB 0.176 42.332 42.059 0.160 0.000 1.112 650 L HN 0.326 nan 8.230 nan 0.000 0.465 651 N N 2.251 121.086 118.700 0.225 0.000 2.685 651 N HA 0.190 4.930 4.740 -0.000 0.000 0.252 651 N C -1.629 173.827 175.510 -0.089 0.000 1.261 651 N CA -0.463 52.632 53.050 0.074 0.000 0.768 651 N CB 0.766 39.294 38.487 0.069 0.000 1.304 651 N HN 0.723 nan 8.380 nan 0.000 0.536 652 H N 0.879 119.802 119.070 -0.245 0.000 2.806 652 H HA 0.158 4.714 4.556 -0.000 0.000 0.367 652 H C 1.150 176.328 175.328 -0.249 0.000 1.136 652 H CA -0.403 55.373 56.048 -0.452 0.000 1.178 652 H CB 1.631 30.927 29.762 -0.777 0.000 1.718 652 H HN 0.371 nan 8.280 nan 0.000 0.540 653 Q N 2.660 122.046 119.800 -0.690 0.000 2.234 653 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 653 Q C -0.004 175.922 176.000 -0.123 0.000 0.980 653 Q CA 1.610 57.135 55.803 -0.463 0.000 0.869 653 Q CB -0.065 28.219 28.738 -0.756 0.000 0.912 653 Q HN 0.745 nan 8.270 nan 0.000 0.436 654 Y N 0.617 121.065 120.300 0.247 0.000 2.658 654 Y HA 0.414 4.964 4.550 -0.000 0.000 0.276 654 Y C -0.277 175.765 175.900 0.238 0.000 1.167 654 Y CA -1.087 57.162 58.100 0.248 0.000 1.230 654 Y CB 1.213 39.819 38.460 0.243 0.000 1.144 654 Y HN -0.115 nan 8.280 nan 0.000 0.529 655 V N 0.520 120.651 119.914 0.362 0.000 2.686 655 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 655 V C -0.049 176.233 176.094 0.312 0.000 1.065 655 V CA -1.373 61.141 62.300 0.356 0.000 0.894 655 V CB 2.131 34.184 31.823 0.383 0.000 1.004 655 V HN -0.160 nan 8.190 nan 0.000 0.424 656 V N 5.425 125.561 119.914 0.370 0.000 2.617 656 V HA 0.102 4.222 4.120 -0.000 0.000 0.304 656 V C 0.869 177.125 176.094 0.270 0.000 1.040 656 V CA -0.068 62.401 62.300 0.281 0.000 1.149 656 V CB 0.177 32.188 31.823 0.314 0.000 0.914 656 V HN 0.708 nan 8.190 nan 0.000 0.487 657 R N 3.566 124.090 120.500 0.040 0.000 2.491 657 R HA 0.208 4.548 4.340 -0.000 0.000 0.283 657 R C -1.020 175.138 176.300 -0.238 0.000 1.072 657 R CA -0.131 55.871 56.100 -0.162 0.000 1.048 657 R CB 0.310 30.255 30.300 -0.592 0.000 0.983 657 R HN 0.553 nan 8.270 nan 0.000 0.450 658 Y N 2.956 123.087 120.300 -0.283 0.000 2.491 658 Y HA 0.154 4.704 4.550 -0.000 0.000 0.334 658 Y C 0.732 176.554 175.900 -0.129 0.000 0.969 658 Y CA -0.579 57.429 58.100 -0.154 0.000 1.241 658 Y CB 0.439 38.841 38.460 -0.097 0.000 1.105 658 Y HN 0.556 nan 8.280 nan 0.000 0.503 659 Y N 1.610 122.012 120.300 0.170 0.000 2.153 659 Y HA 0.190 4.740 4.550 -0.000 0.000 0.289 659 Y C 1.334 177.326 175.900 0.154 0.000 1.127 659 Y CA 0.816 59.006 58.100 0.151 0.000 1.131 659 Y CB 0.255 38.788 38.460 0.122 0.000 0.995 659 Y HN 0.491 nan 8.280 nan 0.000 0.505 660 A N -0.889 122.142 122.820 0.351 0.000 2.610 660 A HA 0.851 5.171 4.320 -0.000 0.000 0.291 660 A C -1.662 176.141 177.584 0.365 0.000 1.086 660 A CA -0.193 52.049 52.037 0.341 0.000 0.677 660 A CB 0.886 20.103 19.000 0.361 0.000 1.278 660 A HN 0.208 nan 8.150 nan 0.000 0.414 661 A N -0.304 122.747 122.820 0.385 0.000 2.520 661 A HA 0.882 5.201 4.320 -0.000 0.000 0.298 661 A C -1.232 176.620 177.584 0.448 0.000 1.051 661 A CA -0.022 52.181 52.037 0.277 0.000 0.690 661 A CB 0.689 19.771 19.000 0.137 0.000 1.281 661 A HN 2.190 nan 8.150 nan 0.000 0.402 662 W N 0.626 121.999 121.300 0.120 0.000 3.074 662 W HA 0.712 5.372 4.660 -0.000 0.000 0.332 662 W C -2.251 174.360 176.519 0.154 0.000 1.253 662 W CA -1.038 56.369 57.345 0.103 0.000 1.180 662 W CB 1.080 30.579 29.460 0.065 0.000 1.445 662 W HN 0.679 nan 8.180 nan 0.000 0.573 663 L N 2.538 123.951 121.223 0.318 0.000 2.313 663 L HA 0.541 4.881 4.340 -0.000 0.000 0.283 663 L C -0.257 176.782 176.870 0.282 0.000 1.013 663 L CA -0.358 54.606 54.840 0.207 0.000 0.816 663 L CB 1.304 43.444 42.059 0.134 0.000 1.236 663 L HN 0.658 nan 8.230 nan 0.000 0.419 769 R N 1.413 121.912 120.500 -0.002 0.000 2.668 769 R HA 0.411 4.750 4.340 -0.000 0.000 0.279 769 R C -0.590 175.556 176.300 -0.257 0.000 0.976 769 R CA -0.966 55.028 56.100 -0.176 0.000 0.978 769 R CB 1.142 31.244 30.300 -0.331 0.000 1.133 769 R HN 0.605 nan 8.270 nan 0.000 0.484 770 N N 1.147 119.648 118.700 -0.331 0.000 2.476 770 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 770 N C -1.188 174.133 175.510 -0.315 0.000 0.970 770 N CA -0.268 52.655 53.050 -0.212 0.000 0.938 770 N CB 0.956 39.390 38.487 -0.087 0.000 1.144 770 N HN 0.268 nan 8.380 nan 0.000 0.500 771 F N 0.910 120.878 119.950 0.029 0.000 2.399 771 F HA 0.464 4.990 4.527 -0.000 0.000 0.328 771 F C 0.839 176.652 175.800 0.021 0.000 1.084 771 F CA -0.888 57.126 58.000 0.024 0.000 1.053 771 F CB 0.833 39.846 39.000 0.023 0.000 1.209 771 F HN 0.046 nan 8.300 nan 0.000 0.502 780 K N 2.584 123.005 120.400 0.035 0.000 2.143 780 K HA 0.327 4.647 4.320 -0.000 0.000 0.272 780 K C -0.785 175.859 176.600 0.073 0.000 1.001 780 K CA -0.492 55.823 56.287 0.047 0.000 0.915 780 K CB 1.171 33.715 32.500 0.072 0.000 1.047 780 K HN 0.514 nan 8.250 nan 0.000 0.458 781 K N 1.065 121.515 120.400 0.083 0.000 2.166 781 K HA 0.396 4.715 4.320 -0.000 0.000 0.245 781 K C -0.432 176.236 176.600 0.112 0.000 0.967 781 K CA -0.715 55.624 56.287 0.087 0.000 0.863 781 K CB 1.792 34.319 32.500 0.045 0.000 1.107 781 K HN 0.415 nan 8.250 nan 0.000 0.436 782 S N -0.101 115.649 115.700 0.084 0.000 2.709 782 S HA 0.517 4.987 4.470 -0.000 0.000 0.302 782 S C -0.991 173.631 174.600 0.036 0.000 1.127 782 S CA -0.760 57.490 58.200 0.082 0.000 0.905 782 S CB 2.063 65.311 63.200 0.081 0.000 1.151 782 S HN 0.517 nan 8.310 nan 0.000 0.510 783 T N 2.050 116.622 114.554 0.030 0.000 2.812 783 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 783 T C -1.165 173.451 174.700 -0.139 0.000 0.990 783 T CA -0.387 61.641 62.100 -0.120 0.000 0.960 783 T CB 1.114 69.846 68.868 -0.226 0.000 0.948 783 T HN 0.351 nan 8.240 nan 0.000 0.438 784 L N 4.262 125.337 121.223 -0.247 0.000 2.275 784 L HA 0.667 5.007 4.340 -0.000 0.000 0.288 784 L C -1.487 175.105 176.870 -0.463 0.000 1.046 784 L CA -0.290 54.420 54.840 -0.218 0.000 0.805 784 L CB -0.111 41.859 42.059 -0.147 0.000 1.193 784 L HN 0.479 nan 8.230 nan 0.000 0.426 785 F N 5.707 125.247 119.950 -0.683 0.000 2.450 785 F HA 0.599 5.125 4.527 -0.000 0.000 0.332 785 F C 0.022 175.341 175.800 -0.801 0.000 1.093 785 F CA -0.410 57.012 58.000 -0.963 0.000 1.003 785 F CB 1.413 39.340 39.000 -1.789 0.000 1.151 785 F HN 0.242 nan 8.300 nan 0.000 0.474 786 I N 2.584 122.937 120.570 -0.362 0.000 2.468 786 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 786 I C -0.747 175.301 176.117 -0.115 0.000 1.039 786 I CA -0.646 60.556 61.300 -0.163 0.000 1.074 786 I CB 1.851 39.823 38.000 -0.046 0.000 1.228 786 I HN 0.519 nan 8.210 nan 0.000 0.436 787 Q N 7.612 127.432 119.800 0.034 0.000 2.314 787 Q HA 0.566 4.906 4.340 -0.000 0.000 0.257 787 Q C -1.207 174.888 176.000 0.158 0.000 0.975 787 Q CA -0.273 55.617 55.803 0.145 0.000 0.933 787 Q CB 1.013 29.933 28.738 0.304 0.000 1.195 787 Q HN 0.620 nan 8.270 nan 0.000 0.426 788 M N 2.176 121.850 119.600 0.124 0.000 2.662 788 M HA 0.324 4.804 4.480 -0.000 0.000 0.310 788 M C -0.547 175.957 176.300 0.340 0.000 1.204 788 M CA -0.823 54.467 55.300 -0.017 0.000 0.891 788 M CB 2.027 34.399 32.600 -0.379 0.000 1.732 788 M HN 0.566 nan 8.290 nan 0.000 0.467 789 E N 1.349 121.681 120.200 0.221 0.000 2.366 789 E HA -0.030 4.320 4.350 -0.000 0.000 0.266 789 E C -1.660 175.039 176.600 0.166 0.000 1.015 789 E CA -0.079 56.529 56.400 0.347 0.000 0.906 789 E CB 0.604 30.398 29.700 0.157 0.000 0.979 789 E HN 0.480 nan 8.360 nan 0.000 0.443 790 Y N 5.354 125.671 120.300 0.028 0.000 2.404 790 Y HA 0.221 4.771 4.550 -0.000 0.000 0.344 790 Y C -0.878 174.952 175.900 -0.117 0.000 0.995 790 Y CA -1.198 56.866 58.100 -0.060 0.000 1.201 790 Y CB 0.414 38.868 38.460 -0.009 0.000 1.151 790 Y HN 0.500 nan 8.280 nan 0.000 0.517 791 C N 6.948 125.823 119.300 -0.708 0.000 2.273 791 C HA 0.287 4.747 4.460 -0.000 0.000 0.328 791 C C 0.635 175.159 174.990 -0.778 0.000 1.275 791 C CA -0.577 58.062 59.018 -0.631 0.000 1.704 791 C CB -0.221 27.121 27.740 -0.663 0.000 2.326 791 C HN 0.909 nan 8.230 nan 0.000 0.517 792 E N 0.557 120.412 120.200 -0.574 0.000 2.693 792 E HA 0.095 4.445 4.350 -0.000 0.000 0.214 792 E C -0.185 176.334 176.600 -0.135 0.000 0.990 792 E CA -0.051 56.088 56.400 -0.434 0.000 1.047 792 E CB -0.125 29.323 29.700 -0.420 0.000 1.039 792 E HN 0.674 nan 8.360 nan 0.000 0.475 793 N N 1.238 119.902 118.700 -0.060 0.000 2.273 793 N HA 0.252 4.992 4.740 -0.000 0.000 0.231 793 N C 0.076 175.620 175.510 0.056 0.000 1.134 793 N CA 0.417 53.471 53.050 0.008 0.000 0.856 793 N CB 1.538 40.032 38.487 0.013 0.000 1.068 793 N HN 0.365 nan 8.380 nan 0.000 0.510 794 G N -0.201 108.654 108.800 0.091 0.000 2.631 794 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.504 794 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.504 794 G C -0.349 174.631 174.900 0.133 0.000 1.306 794 G CA -0.436 44.732 45.100 0.113 0.000 0.897 794 G HN 0.333 nan 8.290 nan 0.000 0.520 795 T N -2.948 111.649 114.554 0.072 0.000 2.831 795 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 795 T C 1.258 175.969 174.700 0.018 0.000 1.070 795 T CA 0.311 62.397 62.100 -0.023 0.000 1.010 795 T CB 1.579 70.353 68.868 -0.157 0.000 1.264 795 T HN 1.768 nan 8.240 nan 0.000 0.532 796 L N 0.042 121.254 121.223 -0.018 0.000 2.131 796 L HA 0.095 4.435 4.340 -0.000 0.000 0.210 796 L C 2.164 179.067 176.870 0.055 0.000 1.092 796 L CA 1.638 56.483 54.840 0.009 0.000 0.759 796 L CB -1.382 40.670 42.059 -0.012 0.000 0.903 796 L HN 0.818 nan 8.230 nan 0.000 0.435 797 Y N 0.298 120.586 120.300 -0.020 0.000 2.128 797 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 797 Y C 2.279 178.264 175.900 0.142 0.000 1.154 797 Y CA 2.188 60.342 58.100 0.091 0.000 1.149 797 Y CB -0.169 38.333 38.460 0.071 0.000 0.976 797 Y HN 0.310 nan 8.280 nan 0.000 0.505 798 D N 0.122 120.632 120.400 0.183 0.000 2.144 798 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 798 D C 2.133 178.433 176.300 0.000 0.000 0.984 798 D CA 1.250 55.304 54.000 0.090 0.000 0.834 798 D CB -0.327 40.542 40.800 0.115 0.000 0.955 798 D HN 0.339 nan 8.370 nan 0.000 0.465 799 L N 1.009 122.227 121.223 -0.008 0.000 2.017 799 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 799 L C 2.415 179.221 176.870 -0.107 0.000 1.073 799 L CA 1.177 55.995 54.840 -0.037 0.000 0.745 799 L CB -0.477 41.572 42.059 -0.018 0.000 0.894 799 L HN 0.001 nan 8.230 nan 0.000 0.432 800 I N -1.350 119.107 120.570 -0.189 0.000 2.226 800 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 800 I C 1.744 177.572 176.117 -0.480 0.000 1.100 800 I CA 1.127 62.210 61.300 -0.362 0.000 1.374 800 I CB -0.403 37.301 38.000 -0.494 0.000 1.057 800 I HN 0.360 nan 8.210 nan 0.000 0.413 801 H N -0.840 118.102 119.070 -0.212 0.000 2.539 801 H HA 0.258 4.814 4.556 -0.000 0.000 0.269 801 H C 1.342 176.593 175.328 -0.128 0.000 0.980 801 H CA 0.338 56.263 56.048 -0.205 0.000 1.152 801 H CB 0.574 30.120 29.762 -0.360 0.000 1.407 801 H HN 0.219 nan 8.280 nan 0.000 0.564 802 S N -0.625 115.057 115.700 -0.030 0.000 2.787 802 S HA 0.109 4.579 4.470 -0.000 0.000 0.255 802 S C 1.145 175.727 174.600 -0.031 0.000 1.051 802 S CA -0.287 57.904 58.200 -0.014 0.000 1.124 802 S CB 1.233 64.435 63.200 0.003 0.000 1.104 802 S HN 0.334 nan 8.310 nan 0.000 0.623 803 E N 1.449 121.617 120.200 -0.054 0.000 2.676 803 E HA 0.117 4.467 4.350 -0.000 0.000 0.225 803 E C -1.022 175.537 176.600 -0.069 0.000 0.944 803 E CA -0.103 56.266 56.400 -0.052 0.000 1.156 803 E CB 0.303 29.977 29.700 -0.043 0.000 1.117 803 E HN 0.546 nan 8.360 nan 0.000 0.523 804 N N 0.775 119.419 118.700 -0.094 0.000 2.667 804 N HA -0.241 4.499 4.740 -0.000 0.000 0.263 804 N C 0.541 175.993 175.510 -0.097 0.000 1.038 804 N CA 0.361 53.344 53.050 -0.113 0.000 0.749 804 N CB -1.375 37.052 38.487 -0.100 0.000 0.892 804 N HN 0.134 nan 8.380 nan 0.000 0.546 805 L N 1.067 122.231 121.223 -0.098 0.000 2.191 805 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 805 L C 1.799 178.675 176.870 0.010 0.000 1.103 805 L CA 2.206 57.020 54.840 -0.043 0.000 0.769 805 L CB -0.672 41.361 42.059 -0.044 0.000 0.908 805 L HN 0.672 nan 8.230 nan 0.000 0.438 806 N N -1.340 117.311 118.700 -0.082 0.000 2.519 806 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 806 N C 1.370 176.875 175.510 -0.008 0.000 1.062 806 N CA 1.390 54.388 53.050 -0.087 0.000 0.910 806 N CB -0.401 37.920 38.487 -0.276 0.000 0.958 806 N HN 0.621 nan 8.380 nan 0.000 0.445 807 Q N -0.804 118.969 119.800 -0.044 0.000 2.281 807 Q HA 0.144 4.483 4.340 -0.000 0.000 0.215 807 Q C -0.186 175.763 176.000 -0.083 0.000 0.867 807 Q CA 0.090 55.854 55.803 -0.065 0.000 0.940 807 Q CB 0.446 29.136 28.738 -0.081 0.000 1.111 807 Q HN 0.552 nan 8.270 nan 0.000 0.513 808 Q N 0.879 120.625 119.800 -0.091 0.000 2.636 808 Q HA 0.252 4.591 4.340 -0.000 0.000 0.233 808 Q C 0.391 176.171 176.000 -0.367 0.000 1.143 808 Q CA -0.239 55.474 55.803 -0.151 0.000 0.969 808 Q CB 0.995 29.678 28.738 -0.092 0.000 1.185 808 Q HN 0.154 nan 8.270 nan 0.000 0.546 809 R N 1.742 121.947 120.500 -0.492 0.000 2.080 809 R HA -0.200 4.139 4.340 -0.000 0.000 0.236 809 R C 0.762 176.764 176.300 -0.497 0.000 1.137 809 R CA 1.980 57.536 56.100 -0.907 0.000 0.943 809 R CB 0.241 30.335 30.300 -0.344 0.000 0.846 809 R HN 0.566 nan 8.270 nan 0.000 0.431 810 D N 0.026 120.340 120.400 -0.142 0.000 2.158 810 D HA -0.196 4.443 4.640 -0.000 0.000 0.197 810 D C 1.793 178.102 176.300 0.015 0.000 0.995 810 D CA 1.367 55.380 54.000 0.021 0.000 0.846 810 D CB -0.141 40.646 40.800 -0.021 0.000 0.941 810 D HN 0.319 nan 8.370 nan 0.000 0.456 811 E N 0.285 120.439 120.200 -0.077 0.000 2.047 811 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 811 E C 2.122 178.774 176.600 0.087 0.000 0.987 811 E CA 0.933 57.327 56.400 -0.010 0.000 0.799 811 E CB -0.419 29.261 29.700 -0.033 0.000 0.752 811 E HN 0.499 nan 8.360 nan 0.000 0.449 812 Y N -2.161 118.165 120.300 0.044 0.000 2.373 812 Y HA 0.029 4.578 4.550 -0.000 0.000 0.293 812 Y C 1.822 177.814 175.900 0.153 0.000 1.129 812 Y CA 0.435 58.560 58.100 0.043 0.000 1.226 812 Y CB -1.317 37.097 38.460 -0.077 0.000 1.000 812 Y HN 0.068 nan 8.280 nan 0.000 0.549 813 W N 1.358 122.876 121.300 0.363 0.000 2.409 813 W HA -0.010 4.650 4.660 -0.000 0.000 0.299 813 W C 2.854 179.511 176.519 0.229 0.000 1.203 813 W CA 1.264 58.814 57.345 0.342 0.000 1.298 813 W CB -0.140 29.444 29.460 0.206 0.000 1.127 813 W HN -0.058 nan 8.180 nan 0.000 0.528 814 R N 0.724 121.445 120.500 0.369 0.000 2.070 814 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 814 R C 1.996 178.380 176.300 0.139 0.000 1.137 814 R CA 1.716 57.941 56.100 0.208 0.000 0.945 814 R CB -0.787 29.589 30.300 0.127 0.000 0.845 814 R HN 0.228 nan 8.270 nan 0.000 0.430 815 L N -0.062 121.247 121.223 0.143 0.000 2.017 815 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 815 L C 2.474 179.397 176.870 0.089 0.000 1.073 815 L CA 1.291 56.175 54.840 0.072 0.000 0.745 815 L CB -0.591 41.528 42.059 0.099 0.000 0.894 815 L HN 0.223 nan 8.230 nan 0.000 0.432 816 F N 0.962 120.916 119.950 0.007 0.000 2.126 816 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 816 F C 2.825 178.587 175.800 -0.065 0.000 1.096 816 F CA 1.713 59.644 58.000 -0.116 0.000 1.255 816 F CB -0.327 38.462 39.000 -0.351 0.000 0.997 816 F HN -0.100 nan 8.300 nan 0.000 0.479 817 R N 0.096 120.637 120.500 0.070 0.000 2.096 817 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 817 R C 2.239 178.476 176.300 -0.106 0.000 1.127 817 R CA 1.788 57.867 56.100 -0.033 0.000 0.968 817 R CB -0.326 30.043 30.300 0.115 0.000 0.861 817 R HN 0.444 nan 8.270 nan 0.000 0.440 818 Q N 0.103 119.810 119.800 -0.155 0.000 2.119 818 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 818 Q C 2.200 178.053 176.000 -0.246 0.000 0.972 818 Q CA 1.591 57.173 55.803 -0.368 0.000 0.847 818 Q CB -0.051 28.231 28.738 -0.761 0.000 0.903 818 Q HN 0.436 nan 8.270 nan 0.000 0.433 819 I N 0.600 121.036 120.570 -0.223 0.000 2.226 819 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 819 I C 2.169 178.156 176.117 -0.217 0.000 1.100 819 I CA 1.046 62.230 61.300 -0.193 0.000 1.374 819 I CB -0.230 37.657 38.000 -0.188 0.000 1.057 819 I HN 0.196 nan 8.210 nan 0.000 0.413 820 L N 0.175 121.206 121.223 -0.319 0.000 2.046 820 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 820 L C 2.681 179.473 176.870 -0.130 0.000 1.077 820 L CA 1.229 55.897 54.840 -0.288 0.000 0.747 820 L CB -0.570 41.261 42.059 -0.380 0.000 0.896 820 L HN 0.253 nan 8.230 nan 0.000 0.432 821 E N 0.127 120.307 120.200 -0.033 0.000 2.110 821 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 821 E C 2.270 178.873 176.600 0.004 0.000 0.988 821 E CA 1.314 57.767 56.400 0.087 0.000 0.804 821 E CB -0.144 29.740 29.700 0.307 0.000 0.745 821 E HN 0.485 nan 8.360 nan 0.000 0.458 822 A N 1.509 124.340 122.820 0.018 0.000 1.858 822 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 822 A C 2.392 179.902 177.584 -0.124 0.000 1.190 822 A CA 1.158 53.147 52.037 -0.080 0.000 0.617 822 A CB -0.814 18.218 19.000 0.053 0.000 0.827 822 A HN 0.161 nan 8.150 nan 0.000 0.443 823 L N 0.432 121.546 121.223 -0.181 0.000 2.046 823 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 823 L C 3.096 179.726 176.870 -0.401 0.000 1.077 823 L CA 1.701 56.312 54.840 -0.382 0.000 0.747 823 L CB -0.564 41.268 42.059 -0.379 0.000 0.896 823 L HN 0.661 nan 8.230 nan 0.000 0.432 824 S N -0.761 114.837 115.700 -0.171 0.000 2.368 824 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 824 S C 2.045 176.633 174.600 -0.020 0.000 1.030 824 S CA 1.237 59.404 58.200 -0.055 0.000 0.999 824 S CB -0.839 62.361 63.200 0.001 0.000 0.844 824 S HN 0.484 nan 8.310 nan 0.000 0.459 825 Y N 2.201 122.400 120.300 -0.169 0.000 2.163 825 Y HA 0.025 4.575 4.550 -0.000 0.000 0.288 825 Y C 2.014 177.865 175.900 -0.082 0.000 1.136 825 Y CA 1.374 59.385 58.100 -0.148 0.000 1.147 825 Y CB -0.493 37.743 38.460 -0.373 0.000 0.987 825 Y HN 0.247 nan 8.280 nan 0.000 0.509 826 I N -0.272 120.256 120.570 -0.069 0.000 2.127 826 I HA -0.407 3.763 4.170 -0.000 0.000 0.241 826 I C 2.258 178.377 176.117 0.003 0.000 1.075 826 I CA 2.113 63.392 61.300 -0.035 0.000 1.334 826 I CB -0.707 37.359 38.000 0.110 0.000 1.040 826 I HN 0.332 nan 8.210 nan 0.000 0.405 827 H N -0.142 118.922 119.070 -0.010 0.000 2.456 827 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 827 H C 2.466 177.760 175.328 -0.057 0.000 1.079 827 H CA 1.072 57.114 56.048 -0.011 0.000 1.322 827 H CB -0.021 29.749 29.762 0.014 0.000 1.388 827 H HN 0.406 nan 8.280 nan 0.000 0.538 828 S N 0.594 116.298 115.700 0.008 0.000 2.469 828 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 828 S C 1.628 176.167 174.600 -0.102 0.000 0.998 828 S CA 0.805 58.972 58.200 -0.055 0.000 0.957 828 S CB 0.121 63.261 63.200 -0.100 0.000 0.764 828 S HN 0.347 nan 8.310 nan 0.000 0.514 829 Q N 0.437 120.153 119.800 -0.139 0.000 2.220 829 Q HA 0.314 4.654 4.340 -0.000 0.000 0.205 829 Q C 1.291 177.251 176.000 -0.067 0.000 0.865 829 Q CA 0.522 56.244 55.803 -0.135 0.000 0.960 829 Q CB 0.129 28.740 28.738 -0.212 0.000 1.097 829 Q HN 0.762 nan 8.270 nan 0.000 0.493 830 G N 1.395 110.180 108.800 -0.025 0.000 2.153 830 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.252 830 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.252 830 G C 0.208 175.113 174.900 0.008 0.000 0.994 830 G CA 0.160 45.252 45.100 -0.013 0.000 0.698 830 G HN 0.358 nan 8.290 nan 0.000 0.521 831 I N 0.314 120.911 120.570 0.046 0.000 2.488 831 I HA 0.581 4.751 4.170 -0.000 0.000 0.299 831 I C 0.599 176.845 176.117 0.214 0.000 0.984 831 I CA -0.941 60.410 61.300 0.086 0.000 1.250 831 I CB 1.437 39.465 38.000 0.048 0.000 1.389 831 I HN -0.037 nan 8.210 nan 0.000 0.488 832 I N 4.238 124.938 120.570 0.217 0.000 2.466 832 I HA 0.180 4.349 4.170 -0.000 0.000 0.289 832 I C 0.940 177.250 176.117 0.323 0.000 1.026 832 I CA -0.588 60.877 61.300 0.276 0.000 1.078 832 I CB 1.906 40.039 38.000 0.222 0.000 1.249 832 I HN 0.670 nan 8.210 nan 0.000 0.429 833 H N 6.878 126.095 119.070 0.245 0.000 2.326 833 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 833 H C 1.053 176.427 175.328 0.077 0.000 1.081 833 H CA 2.139 58.255 56.048 0.113 0.000 1.334 833 H CB 0.482 30.157 29.762 -0.144 0.000 1.385 833 H HN 0.649 nan 8.280 nan 0.000 0.504 834 R N -1.010 119.636 120.500 0.243 0.000 3.746 834 R HA -0.196 4.143 4.340 -0.000 0.000 0.465 834 R C -0.165 176.215 176.300 0.133 0.000 0.725 834 R CA 1.484 57.653 56.100 0.114 0.000 1.545 834 R CB -1.558 28.776 30.300 0.057 0.000 2.197 834 R HN 0.366 nan 8.270 nan 0.000 0.438 835 D N 0.251 120.852 120.400 0.335 0.000 2.908 835 D HA 0.193 4.833 4.640 -0.000 0.000 0.361 835 D C -1.011 175.382 176.300 0.156 0.000 1.416 835 D CA -0.407 53.719 54.000 0.210 0.000 0.796 835 D CB 0.396 41.275 40.800 0.132 0.000 1.185 835 D HN 0.027 nan 8.370 nan 0.000 0.451 836 L N 2.168 123.364 121.223 -0.045 0.000 2.462 836 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 836 L C 0.028 176.697 176.870 -0.335 0.000 1.166 836 L CA 0.825 55.426 54.840 -0.399 0.000 0.880 836 L CB -0.031 41.796 42.059 -0.385 0.000 1.142 836 L HN 0.206 nan 8.230 nan 0.000 0.473 837 K N 2.883 123.019 120.400 -0.440 0.000 2.607 837 K HA 0.463 4.782 4.320 -0.000 0.000 0.287 837 K C -2.788 173.538 176.600 -0.457 0.000 0.996 837 K CA -1.516 54.330 56.287 -0.736 0.000 0.876 837 K CB 0.749 32.703 32.500 -0.910 0.000 1.496 837 K HN 0.035 nan 8.250 nan 0.000 0.415 838 P HA -0.140 nan 4.420 nan 0.000 0.216 838 P C 1.172 178.378 177.300 -0.157 0.000 1.154 838 P CA 1.672 64.702 63.100 -0.116 0.000 0.865 838 P CB 0.042 31.819 31.700 0.129 0.000 0.789 839 M N -1.899 117.574 119.600 -0.212 0.000 2.549 839 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 839 M C 0.977 177.009 176.300 -0.446 0.000 1.076 839 M CA 1.445 56.572 55.300 -0.289 0.000 1.090 839 M CB -0.735 31.682 32.600 -0.306 0.000 1.418 839 M HN 0.050 nan 8.290 nan 0.000 0.486 840 N N -0.023 118.434 118.700 -0.405 0.000 2.236 840 N HA 0.231 4.971 4.740 -0.000 0.000 0.196 840 N C -0.233 174.999 175.510 -0.463 0.000 1.114 840 N CA -0.128 52.681 53.050 -0.402 0.000 0.859 840 N CB 0.821 39.227 38.487 -0.133 0.000 0.982 840 N HN 0.236 nan 8.380 nan 0.000 0.493 841 I N 1.881 122.167 120.570 -0.474 0.000 2.388 841 I HA 0.234 4.404 4.170 -0.000 0.000 0.281 841 I C -0.631 175.304 176.117 -0.303 0.000 1.046 841 I CA -0.584 60.553 61.300 -0.273 0.000 1.187 841 I CB 0.128 38.025 38.000 -0.171 0.000 1.351 841 I HN -0.135 nan 8.210 nan 0.000 0.472 842 F N 5.795 125.758 119.950 0.022 0.000 2.410 842 F HA 0.333 4.860 4.527 -0.000 0.000 0.334 842 F C 0.565 176.380 175.800 0.024 0.000 1.134 842 F CA -0.276 57.739 58.000 0.024 0.000 1.227 842 F CB 0.678 39.693 39.000 0.025 0.000 1.194 842 F HN 0.171 nan 8.300 nan 0.000 0.571 843 I N 2.293 122.975 120.570 0.187 0.000 2.410 843 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 843 I C -0.494 175.689 176.117 0.109 0.000 1.009 843 I CA -0.878 60.488 61.300 0.111 0.000 1.111 843 I CB 1.012 39.051 38.000 0.065 0.000 1.262 843 I HN 0.557 nan 8.210 nan 0.000 0.443 844 D N 5.668 126.127 120.400 0.098 0.000 2.447 844 D HA 0.058 4.697 4.640 -0.000 0.000 0.265 844 D C 1.022 177.354 176.300 0.054 0.000 1.250 844 D CA -0.351 53.692 54.000 0.072 0.000 1.046 844 D CB 0.579 41.427 40.800 0.079 0.000 1.095 844 D HN 0.614 nan 8.370 nan 0.000 0.555 845 E N -0.882 119.342 120.200 0.041 0.000 2.409 845 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 845 E C 0.592 177.214 176.600 0.036 0.000 1.024 845 E CA 0.523 56.943 56.400 0.034 0.000 0.861 845 E CB -0.246 29.470 29.700 0.027 0.000 0.788 845 E HN 0.223 nan 8.360 nan 0.000 0.521 846 S N 0.479 116.207 115.700 0.047 0.000 2.577 846 S HA 0.202 4.672 4.470 -0.000 0.000 0.219 846 S C 0.082 174.711 174.600 0.048 0.000 0.962 846 S CA -0.361 57.867 58.200 0.048 0.000 0.921 846 S CB 0.058 63.294 63.200 0.060 0.000 0.789 846 S HN 0.264 nan 8.310 nan 0.000 0.497 847 R N 1.129 121.656 120.500 0.045 0.000 3.651 847 R HA -0.121 4.219 4.340 -0.000 0.000 0.292 847 R C -1.132 175.190 176.300 0.037 0.000 1.161 847 R CA 0.344 56.467 56.100 0.037 0.000 0.787 847 R CB -1.815 28.499 30.300 0.023 0.000 1.249 847 R HN 0.315 nan 8.270 nan 0.000 0.476 848 N N 0.160 118.897 118.700 0.061 0.000 2.456 848 N HA 0.330 5.070 4.740 -0.000 0.000 0.296 848 N C 0.292 175.834 175.510 0.055 0.000 1.102 848 N CA -0.327 52.757 53.050 0.056 0.000 0.924 848 N CB 1.652 40.248 38.487 0.183 0.000 1.186 848 N HN 0.087 nan 8.380 nan 0.000 0.492 849 V N -0.705 119.178 119.914 -0.051 0.000 3.003 849 V HA 0.473 4.592 4.120 -0.000 0.000 0.305 849 V C -0.064 176.129 176.094 0.164 0.000 1.078 849 V CA -0.115 62.194 62.300 0.016 0.000 1.083 849 V CB 0.590 32.366 31.823 -0.078 0.000 1.039 849 V HN 0.494 nan 8.190 nan 0.000 0.481 850 K N 4.665 125.189 120.400 0.206 0.000 2.668 850 K HA 0.505 4.824 4.320 -0.000 0.000 0.246 850 K C -1.158 175.629 176.600 0.311 0.000 0.976 850 K CA -0.445 56.013 56.287 0.285 0.000 0.902 850 K CB 1.894 34.559 32.500 0.276 0.000 1.172 850 K HN 0.711 nan 8.250 nan 0.000 0.452 851 I N 2.343 123.059 120.570 0.242 0.000 2.471 851 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 851 I C 0.852 177.158 176.117 0.315 0.000 1.079 851 I CA 0.320 61.711 61.300 0.152 0.000 1.398 851 I CB 0.954 38.951 38.000 -0.005 0.000 1.403 851 I HN 0.714 nan 8.210 nan 0.000 0.530 852 G N 3.132 112.166 108.800 0.389 0.000 2.975 852 G HA2 0.290 4.250 3.960 -0.000 0.000 0.291 852 G HA3 0.290 4.250 3.960 -0.000 0.000 0.291 852 G C -0.612 174.586 174.900 0.497 0.000 1.334 852 G CA -0.355 45.084 45.100 0.565 0.000 0.843 852 G HN 0.517 nan 8.290 nan 0.000 0.548 853 D N -1.062 119.674 120.400 0.561 0.000 2.697 853 D HA -0.157 4.483 4.640 -0.000 0.000 0.238 853 D C -0.180 176.220 176.300 0.167 0.000 1.152 853 D CA 0.429 54.666 54.000 0.395 0.000 0.666 853 D CB -0.981 40.017 40.800 0.330 0.000 1.037 853 D HN 0.195 nan 8.370 nan 0.000 0.423 854 F N 0.206 120.137 119.950 -0.032 0.000 2.629 854 F HA 0.262 4.789 4.527 -0.000 0.000 0.369 854 F C 2.052 177.671 175.800 -0.301 0.000 1.125 854 F CA 0.894 58.571 58.000 -0.539 0.000 1.330 854 F CB 0.508 39.271 39.000 -0.394 0.000 1.071 854 F HN 0.090 nan 8.300 nan 0.000 0.595 855 G N 4.063 112.731 108.800 -0.219 0.000 2.358 855 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 855 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 855 G C 0.214 175.127 174.900 0.021 0.000 1.215 855 G CA -0.539 44.541 45.100 -0.033 0.000 0.910 855 G HN 0.767 nan 8.290 nan 0.000 0.467 856 L N 2.059 123.302 121.223 0.034 0.000 2.700 856 L HA 0.302 4.642 4.340 -0.000 0.000 0.234 856 L C 1.409 178.282 176.870 0.004 0.000 1.156 856 L CA -0.174 54.677 54.840 0.018 0.000 0.946 856 L CB 0.375 42.443 42.059 0.014 0.000 1.216 856 L HN 0.564 nan 8.230 nan 0.000 0.493 857 A N 0.187 123.018 122.820 0.019 0.000 2.273 857 A HA 0.245 4.565 4.320 -0.000 0.000 0.320 857 A C 1.151 178.746 177.584 0.018 0.000 1.358 857 A CA -0.484 51.558 52.037 0.008 0.000 0.910 857 A CB 0.702 19.721 19.000 0.031 0.000 1.159 857 A HN 0.226 nan 8.150 nan 0.000 0.526 858 K N 2.388 122.800 120.400 0.019 0.000 2.063 858 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 858 K C 0.083 176.729 176.600 0.076 0.000 1.048 858 K CA 1.361 57.694 56.287 0.077 0.000 0.928 858 K CB -0.028 32.486 32.500 0.023 0.000 0.713 858 K HN 0.710 nan 8.250 nan 0.000 0.442 859 N N 1.530 120.203 118.700 -0.046 0.000 2.663 859 N HA 0.009 4.749 4.740 -0.000 0.000 0.250 859 N C 0.636 175.959 175.510 -0.311 0.000 1.129 859 N CA 0.006 52.918 53.050 -0.230 0.000 0.995 859 N CB 1.428 39.820 38.487 -0.158 0.000 1.324 859 N HN -0.048 nan 8.380 nan 0.000 0.512 860 V N 1.332 121.028 119.914 -0.362 0.000 2.407 860 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 860 V C 1.735 177.701 176.094 -0.213 0.000 1.055 860 V CA 1.449 63.598 62.300 -0.251 0.000 1.049 860 V CB -0.717 30.940 31.823 -0.277 0.000 0.662 860 V HN 0.726 nan 8.190 nan 0.000 0.455 861 H N 0.446 119.504 119.070 -0.019 0.000 2.566 861 H HA 0.328 4.884 4.556 -0.000 0.000 0.280 861 H C 0.696 176.026 175.328 0.003 0.000 1.042 861 H CA -0.140 55.895 56.048 -0.020 0.000 1.168 861 H CB -0.379 29.366 29.762 -0.028 0.000 1.340 861 H HN 0.449 nan 8.280 nan 0.000 0.597 889 M N -0.016 119.475 119.600 -0.181 0.000 2.557 889 M HA 0.171 4.651 4.480 -0.000 0.000 0.259 889 M C 0.899 176.922 176.300 -0.461 0.000 1.086 889 M CA 1.453 56.534 55.300 -0.365 0.000 1.096 889 M CB -0.450 31.839 32.600 -0.518 0.000 1.424 889 M HN 0.558 nan 8.290 nan 0.000 0.488 890 Y N -2.186 118.145 120.300 0.052 0.000 2.449 890 Y HA 0.275 4.825 4.550 -0.000 0.000 0.254 890 Y C 0.578 176.533 175.900 0.092 0.000 1.140 890 Y CA -0.706 57.453 58.100 0.098 0.000 1.272 890 Y CB -0.074 38.427 38.460 0.067 0.000 1.114 890 Y HN -0.281 nan 8.280 nan 0.000 0.525 891 V N 1.795 121.756 119.914 0.079 0.000 2.585 891 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 891 V C 0.742 176.668 176.094 -0.280 0.000 1.035 891 V CA -1.073 61.196 62.300 -0.052 0.000 1.084 891 V CB 0.132 31.909 31.823 -0.076 0.000 0.953 891 V HN 0.297 nan 8.190 nan 0.000 0.483 892 A N 4.039 126.614 122.820 -0.408 0.000 2.498 892 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 892 A C 1.617 178.775 177.584 -0.710 0.000 1.068 892 A CA 0.366 51.849 52.037 -0.923 0.000 0.766 892 A CB 0.074 18.795 19.000 -0.465 0.000 1.003 892 A HN 1.147 nan 8.150 nan 0.000 0.497 893 T N -0.139 113.881 114.554 -0.890 0.000 2.759 893 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 893 T C 1.328 175.860 174.700 -0.280 0.000 1.042 893 T CA 1.503 63.298 62.100 -0.508 0.000 1.140 893 T CB -0.346 68.153 68.868 -0.616 0.000 0.864 893 T HN 0.836 nan 8.240 nan 0.000 0.455 894 E N 1.531 121.593 120.200 -0.230 0.000 2.338 894 E HA -0.059 4.291 4.350 -0.000 0.000 0.197 894 E C 1.998 178.559 176.600 -0.065 0.000 1.007 894 E CA 0.641 56.982 56.400 -0.098 0.000 0.849 894 E CB -0.615 29.067 29.700 -0.030 0.000 0.774 894 E HN 0.496 nan 8.360 nan 0.000 0.506 895 V N 1.430 121.283 119.914 -0.101 0.000 2.548 895 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 895 V C 2.312 178.387 176.094 -0.031 0.000 1.055 895 V CA 1.144 63.437 62.300 -0.011 0.000 1.065 895 V CB -0.491 31.274 31.823 -0.097 0.000 0.681 895 V HN 0.156 nan 8.190 nan 0.000 0.462 896 L N -0.607 120.551 121.223 -0.107 0.000 1.932 896 L HA -0.012 4.328 4.340 -0.000 0.000 0.213 896 L C 2.065 178.825 176.870 -0.183 0.000 1.108 896 L CA 1.331 56.088 54.840 -0.138 0.000 0.778 896 L CB -0.945 41.047 42.059 -0.111 0.000 0.891 896 L HN 0.094 nan 8.230 nan 0.000 0.436 897 D N 0.394 120.719 120.400 -0.125 0.000 2.417 897 D HA -0.040 4.600 4.640 -0.000 0.000 0.240 897 D C 0.807 177.048 176.300 -0.099 0.000 1.062 897 D CA 0.623 54.563 54.000 -0.100 0.000 0.959 897 D CB -0.151 40.614 40.800 -0.059 0.000 0.877 897 D HN 0.432 nan 8.370 nan 0.000 0.528 898 G N -1.331 107.392 108.800 -0.128 0.000 3.227 898 G HA2 0.198 4.158 3.960 -0.000 0.000 0.171 898 G HA3 0.198 4.158 3.960 -0.000 0.000 0.171 898 G C 1.005 175.821 174.900 -0.141 0.000 1.463 898 G CA 0.412 45.453 45.100 -0.097 0.000 1.016 898 G HN 0.147 nan 8.290 nan 0.000 0.594 899 T N -1.396 113.073 114.554 -0.143 0.000 3.114 899 T HA 0.419 4.769 4.350 -0.000 0.000 0.240 899 T C 1.337 175.910 174.700 -0.210 0.000 0.983 899 T CA 1.190 63.167 62.100 -0.205 0.000 1.151 899 T CB 0.851 69.551 68.868 -0.279 0.000 0.974 899 T HN 1.339 nan 8.240 nan 0.000 0.442 900 G N 0.551 109.266 108.800 -0.142 0.000 4.106 900 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.220 900 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.220 900 G C -0.481 174.479 174.900 0.100 0.000 0.853 900 G CA -0.578 44.606 45.100 0.140 0.000 0.920 900 G HN 0.412 nan 8.290 nan 0.000 0.715 901 H N 0.714 119.832 119.070 0.081 0.000 2.604 901 H HA 0.629 5.185 4.556 -0.000 0.000 0.306 901 H C -0.106 175.245 175.328 0.037 0.000 1.075 901 H CA -0.286 55.734 56.048 -0.046 0.000 1.357 901 H CB 0.234 29.974 29.762 -0.036 0.000 1.426 901 H HN 0.572 nan 8.280 nan 0.000 0.470 902 Y N 0.848 121.229 120.300 0.135 0.000 2.670 902 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 902 Y C -0.756 175.165 175.900 0.034 0.000 1.185 902 Y CA -1.362 56.778 58.100 0.068 0.000 1.053 902 Y CB 0.892 39.386 38.460 0.055 0.000 1.298 902 Y HN 0.499 nan 8.280 nan 0.000 0.459 903 N N -0.882 117.957 118.700 0.232 0.000 3.294 903 N HA 0.184 4.924 4.740 -0.000 0.000 0.355 903 N C 0.588 176.171 175.510 0.121 0.000 1.497 903 N CA -0.214 52.897 53.050 0.102 0.000 0.707 903 N CB -0.058 38.439 38.487 0.017 0.000 1.732 903 N HN 0.773 nan 8.380 nan 0.000 0.640 904 E N -0.016 120.152 120.200 -0.054 0.000 2.401 904 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 904 E C 0.323 176.826 176.600 -0.161 0.000 1.023 904 E CA 0.952 57.197 56.400 -0.258 0.000 0.859 904 E CB -0.249 28.997 29.700 -0.757 0.000 0.780 904 E HN 0.440 nan 8.360 nan 0.000 0.523 905 K N 1.223 121.609 120.400 -0.024 0.000 2.442 905 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 905 K C 2.267 178.933 176.600 0.111 0.000 1.042 905 K CA 0.980 57.302 56.287 0.058 0.000 0.958 905 K CB -0.547 32.000 32.500 0.077 0.000 0.766 905 K HN 0.541 nan 8.250 nan 0.000 0.474 906 I N -1.504 119.119 120.570 0.089 0.000 2.493 906 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 906 I C 1.135 177.330 176.117 0.130 0.000 1.160 906 I CA 1.419 62.758 61.300 0.065 0.000 1.445 906 I CB -0.149 37.807 38.000 -0.073 0.000 1.086 906 I HN -0.188 nan 8.210 nan 0.000 0.433 907 D N 1.274 121.762 120.400 0.147 0.000 2.149 907 D HA -0.079 4.560 4.640 -0.000 0.000 0.201 907 D C 2.249 178.664 176.300 0.191 0.000 0.972 907 D CA 1.219 55.330 54.000 0.185 0.000 0.835 907 D CB -0.107 40.882 40.800 0.315 0.000 0.966 907 D HN 0.322 nan 8.370 nan 0.000 0.476 908 M N -0.520 119.204 119.600 0.207 0.000 2.175 908 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 908 M C 2.095 178.510 176.300 0.191 0.000 1.063 908 M CA 0.907 56.319 55.300 0.186 0.000 1.119 908 M CB -1.210 31.494 32.600 0.173 0.000 1.377 908 M HN 0.124 nan 8.290 nan 0.000 0.415 909 Y N 1.223 121.579 120.300 0.093 0.000 2.133 909 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 909 Y C 2.551 178.512 175.900 0.101 0.000 1.134 909 Y CA 2.114 60.260 58.100 0.076 0.000 1.133 909 Y CB -0.138 38.336 38.460 0.024 0.000 0.987 909 Y HN 0.206 nan 8.280 nan 0.000 0.502 910 S N 0.607 116.520 115.700 0.356 0.000 2.374 910 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 910 S C 1.853 176.589 174.600 0.228 0.000 1.037 910 S CA 1.550 59.939 58.200 0.315 0.000 1.024 910 S CB -0.816 62.514 63.200 0.217 0.000 0.861 910 S HN 0.483 nan 8.310 nan 0.000 0.456 911 L N 2.235 123.558 121.223 0.167 0.000 2.131 911 L HA 0.024 4.363 4.340 -0.000 0.000 0.210 911 L C 2.202 179.227 176.870 0.257 0.000 1.092 911 L CA 1.893 56.843 54.840 0.183 0.000 0.759 911 L CB -1.282 40.861 42.059 0.140 0.000 0.903 911 L HN 0.289 nan 8.230 nan 0.000 0.435 912 G N -0.080 108.817 108.800 0.161 0.000 2.418 912 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 912 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 912 G C 1.499 176.472 174.900 0.121 0.000 1.158 912 G CA 0.938 46.117 45.100 0.131 0.000 0.771 912 G HN 0.366 nan 8.290 nan 0.000 0.545 913 I N 1.028 121.629 120.570 0.053 0.000 2.252 913 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 913 I C 2.807 179.108 176.117 0.307 0.000 1.102 913 I CA 0.785 62.148 61.300 0.104 0.000 1.385 913 I CB -1.010 37.030 38.000 0.067 0.000 1.064 913 I HN 0.180 nan 8.210 nan 0.000 0.414 914 I N 0.084 120.870 120.570 0.359 0.000 2.163 914 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 914 I C 2.561 178.861 176.117 0.303 0.000 1.085 914 I CA 1.428 62.932 61.300 0.340 0.000 1.347 914 I CB -0.458 37.675 38.000 0.221 0.000 1.044 914 I HN 0.071 nan 8.210 nan 0.000 0.408 915 F N 1.150 121.161 119.950 0.101 0.000 2.134 915 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 915 F C 2.245 177.975 175.800 -0.116 0.000 1.097 915 F CA 1.119 59.071 58.000 -0.079 0.000 1.264 915 F CB -0.777 38.095 39.000 -0.213 0.000 1.001 915 F HN 0.021 nan 8.300 nan 0.000 0.479 916 F N 1.456 121.340 119.950 -0.110 0.000 2.095 916 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 916 F C 2.293 178.025 175.800 -0.114 0.000 1.104 916 F CA 2.249 60.151 58.000 -0.164 0.000 1.232 916 F CB -0.616 38.330 39.000 -0.091 0.000 0.987 916 F HN 0.057 nan 8.300 nan 0.000 0.475 917 E N -0.310 119.961 120.200 0.119 0.000 2.204 917 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 917 E C 2.148 178.646 176.600 -0.170 0.000 0.989 917 E CA 1.375 57.826 56.400 0.086 0.000 0.824 917 E CB -0.235 29.656 29.700 0.318 0.000 0.756 917 E HN 0.519 nan 8.360 nan 0.000 0.477 918 M N 0.208 119.677 119.600 -0.217 0.000 2.419 918 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 918 M C 2.203 178.181 176.300 -0.536 0.000 1.082 918 M CA 1.007 56.138 55.300 -0.281 0.000 1.119 918 M CB 0.136 32.660 32.600 -0.126 0.000 1.398 918 M HN 0.203 nan 8.290 nan 0.000 0.453 919 I N -4.403 115.697 120.570 -0.784 0.000 4.181 919 I HA 0.157 4.327 4.170 -0.000 0.000 0.331 919 I C -0.188 175.531 176.117 -0.663 0.000 1.312 919 I CA -0.268 60.491 61.300 -0.901 0.000 1.146 919 I CB 0.431 37.635 38.000 -1.327 0.000 1.074 919 I HN -0.036 nan 8.210 nan 0.000 0.402 920 Y N 5.436 125.218 120.300 -0.862 0.000 2.447 920 Y HA 0.615 5.165 4.550 -0.000 0.000 0.325 920 Y C -2.763 172.585 175.900 -0.920 0.000 0.976 920 Y CA -2.761 54.786 58.100 -0.921 0.000 1.280 920 Y CB 1.476 39.117 38.460 -1.364 0.000 1.104 920 Y HN -0.025 nan 8.280 nan 0.000 0.486 921 P HA 0.212 nan 4.420 nan 0.000 0.278 921 P C -1.244 175.567 177.300 -0.815 0.000 1.238 921 P CA 0.137 62.800 63.100 -0.729 0.000 0.794 921 P CB 1.200 32.615 31.700 -0.475 0.000 0.955 922 F N 0.423 120.318 119.950 -0.092 0.000 2.443 922 F HA 0.190 4.717 4.527 -0.000 0.000 0.335 922 F C 1.984 177.780 175.800 -0.007 0.000 1.104 922 F CA -0.291 57.715 58.000 0.011 0.000 1.013 922 F CB 1.600 40.676 39.000 0.126 0.000 1.136 922 F HN 0.286 nan 8.300 nan 0.000 0.470 923 S N -0.098 115.703 115.700 0.167 0.000 2.436 923 S HA 0.028 4.497 4.470 -0.000 0.000 0.228 923 S C 0.619 175.281 174.600 0.104 0.000 1.014 923 S CA 0.840 59.092 58.200 0.087 0.000 0.950 923 S CB -0.445 62.785 63.200 0.051 0.000 0.784 923 S HN 0.757 nan 8.310 nan 0.000 0.504 924 T N -3.855 110.783 114.554 0.140 0.000 2.883 924 T HA 0.683 5.033 4.350 -0.000 0.000 0.301 924 T C 1.114 175.850 174.700 0.060 0.000 1.158 924 T CA -0.278 61.872 62.100 0.084 0.000 1.007 924 T CB 1.138 70.040 68.868 0.056 0.000 1.186 924 T HN 0.061 nan 8.240 nan 0.000 0.499 925 G N 0.573 109.383 108.800 0.018 0.000 2.422 925 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.218 925 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.218 925 G C 1.270 176.138 174.900 -0.053 0.000 1.146 925 G CA 0.541 45.627 45.100 -0.023 0.000 0.769 925 G HN 0.607 nan 8.290 nan 0.000 0.547 926 M N 0.262 119.847 119.600 -0.025 0.000 2.200 926 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 926 M C 2.309 178.591 176.300 -0.030 0.000 1.066 926 M CA 1.048 56.331 55.300 -0.029 0.000 1.127 926 M CB -0.627 31.969 32.600 -0.008 0.000 1.379 926 M HN 0.471 nan 8.290 nan 0.000 0.420 927 E N 0.265 120.473 120.200 0.013 0.000 2.110 927 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 927 E C 2.148 178.733 176.600 -0.024 0.000 0.988 927 E CA 1.288 57.735 56.400 0.079 0.000 0.804 927 E CB 0.017 29.836 29.700 0.199 0.000 0.745 927 E HN 0.396 nan 8.360 nan 0.000 0.458 928 R N 0.126 120.451 120.500 -0.293 0.000 2.062 928 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 928 R C 2.284 178.272 176.300 -0.520 0.000 1.136 928 R CA 1.649 57.175 56.100 -0.958 0.000 0.948 928 R CB -0.312 29.445 30.300 -0.905 0.000 0.845 928 R HN 0.111 nan 8.270 nan 0.000 0.430 929 V N 1.886 121.631 119.914 -0.283 0.000 2.287 929 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 929 V C 1.843 177.847 176.094 -0.151 0.000 1.053 929 V CA 2.416 64.602 62.300 -0.191 0.000 1.027 929 V CB -0.841 30.909 31.823 -0.121 0.000 0.646 929 V HN 0.504 nan 8.190 nan 0.000 0.447 930 N N -0.062 118.574 118.700 -0.106 0.000 2.084 930 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 930 N C 1.871 177.342 175.510 -0.066 0.000 1.030 930 N CA 1.533 54.545 53.050 -0.064 0.000 0.849 930 N CB -0.224 38.252 38.487 -0.020 0.000 1.012 930 N HN 0.394 nan 8.380 nan 0.000 0.423 931 I N 1.036 121.586 120.570 -0.034 0.000 2.226 931 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 931 I C 1.885 177.906 176.117 -0.160 0.000 1.100 931 I CA 1.026 62.321 61.300 -0.009 0.000 1.374 931 I CB -0.184 37.983 38.000 0.279 0.000 1.057 931 I HN 0.181 nan 8.210 nan 0.000 0.413 932 L N 0.165 121.275 121.223 -0.189 0.000 2.217 932 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 932 L C 2.470 179.208 176.870 -0.221 0.000 1.107 932 L CA 1.110 55.795 54.840 -0.257 0.000 0.783 932 L CB -0.502 41.408 42.059 -0.248 0.000 0.919 932 L HN 0.186 nan 8.230 nan 0.000 0.442 933 K N 0.017 120.317 120.400 -0.166 0.000 2.097 933 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 933 K C 2.179 178.708 176.600 -0.118 0.000 1.050 933 K CA 0.972 57.184 56.287 -0.124 0.000 0.938 933 K CB 0.132 32.575 32.500 -0.095 0.000 0.718 933 K HN 0.160 nan 8.250 nan 0.000 0.442 934 K N 0.828 121.145 120.400 -0.138 0.000 2.057 934 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 934 K C 2.155 178.638 176.600 -0.196 0.000 1.050 934 K CA 0.976 57.180 56.287 -0.138 0.000 0.935 934 K CB -0.294 32.127 32.500 -0.133 0.000 0.715 934 K HN 0.175 nan 8.250 nan 0.000 0.439 935 L N 0.655 121.686 121.223 -0.320 0.000 2.083 935 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 935 L C 2.486 179.222 176.870 -0.223 0.000 1.083 935 L CA 1.273 55.846 54.840 -0.445 0.000 0.752 935 L CB -0.212 41.414 42.059 -0.722 0.000 0.899 935 L HN 0.161 nan 8.230 nan 0.000 0.433 936 R N -0.411 120.013 120.500 -0.128 0.000 2.193 936 R HA -0.004 4.335 4.340 -0.000 0.000 0.213 936 R C 1.305 177.684 176.300 0.130 0.000 1.055 936 R CA 0.456 56.569 56.100 0.021 0.000 0.995 936 R CB -0.129 30.157 30.300 -0.023 0.000 0.893 936 R HN 0.386 nan 8.270 nan 0.000 0.459 937 S N -0.184 115.548 115.700 0.053 0.000 2.587 937 S HA -0.004 4.466 4.470 -0.000 0.000 0.260 937 S C 1.674 176.313 174.600 0.066 0.000 1.353 937 S CA -0.704 57.536 58.200 0.066 0.000 0.995 937 S CB 1.120 64.310 63.200 -0.017 0.000 0.912 937 S HN -0.111 nan 8.310 nan 0.000 0.568 938 V N 2.036 121.931 119.914 -0.031 0.000 2.278 938 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 938 V C 2.840 178.790 176.094 -0.240 0.000 1.062 938 V CA 2.581 64.736 62.300 -0.240 0.000 1.038 938 V CB -1.635 30.110 31.823 -0.130 0.000 0.646 938 V HN 1.055 nan 8.190 nan 0.000 0.447 939 S N -0.721 114.907 115.700 -0.119 0.000 2.515 939 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 939 S C 0.972 175.527 174.600 -0.075 0.000 0.987 939 S CA 0.244 58.391 58.200 -0.089 0.000 0.936 939 S CB -0.625 62.540 63.200 -0.058 0.000 0.766 939 S HN 0.511 nan 8.310 nan 0.000 0.528 940 I N 1.792 122.314 120.570 -0.079 0.000 6.373 940 I HA -0.213 3.957 4.170 -0.000 0.000 0.126 940 I C -0.405 175.639 176.117 -0.122 0.000 1.554 940 I CA 0.472 61.715 61.300 -0.094 0.000 2.468 940 I CB -1.382 36.602 38.000 -0.028 0.000 2.951 940 I HN 0.477 nan 8.210 nan 0.000 0.282 941 E N 2.904 123.009 120.200 -0.159 0.000 2.223 941 E HA 0.378 4.728 4.350 -0.000 0.000 0.282 941 E C -0.265 176.184 176.600 -0.251 0.000 1.046 941 E CA -0.392 55.937 56.400 -0.117 0.000 0.857 941 E CB 0.859 30.508 29.700 -0.084 0.000 1.055 941 E HN 0.180 nan 8.360 nan 0.000 0.409 942 F N 4.038 123.856 119.950 -0.219 0.000 2.375 942 F HA 0.223 4.750 4.527 -0.000 0.000 0.333 942 F C -1.445 174.274 175.800 -0.134 0.000 1.104 942 F CA -2.021 55.815 58.000 -0.274 0.000 1.149 942 F CB 0.649 39.431 39.000 -0.362 0.000 1.190 942 F HN 0.296 nan 8.300 nan 0.000 0.533 943 P HA 0.032 nan 4.420 nan 0.000 0.268 943 P C -2.168 175.240 177.300 0.179 0.000 1.205 943 P CA -1.108 62.053 63.100 0.101 0.000 0.771 943 P CB 0.535 32.278 31.700 0.071 0.000 0.858 944 P HA -0.217 nan 4.420 nan 0.000 0.217 944 P C 0.729 178.125 177.300 0.159 0.000 1.151 944 P CA 1.728 64.905 63.100 0.129 0.000 0.849 944 P CB -0.165 31.590 31.700 0.092 0.000 0.787 945 D N -1.226 119.289 120.400 0.192 0.000 2.352 945 D HA -0.054 4.585 4.640 -0.000 0.000 0.236 945 D C 0.122 176.562 176.300 0.232 0.000 1.148 945 D CA -0.830 53.276 54.000 0.177 0.000 0.844 945 D CB -1.398 39.488 40.800 0.144 0.000 0.933 945 D HN 0.115 nan 8.370 nan 0.000 0.507 946 F N 1.932 121.965 119.950 0.139 0.000 2.543 946 F HA 0.071 4.598 4.527 -0.000 0.000 0.375 946 F C 0.722 176.551 175.800 0.048 0.000 1.075 946 F CA -0.431 57.649 58.000 0.133 0.000 1.225 946 F CB 0.574 39.645 39.000 0.118 0.000 1.099 946 F HN -0.144 nan 8.300 nan 0.000 0.561 947 D N 6.197 126.384 120.400 -0.354 0.000 2.441 947 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 947 D C 0.436 176.667 176.300 -0.114 0.000 1.257 947 D CA 0.013 53.888 54.000 -0.208 0.000 1.027 947 D CB 0.380 41.027 40.800 -0.255 0.000 1.084 947 D HN 0.617 nan 8.370 nan 0.000 0.514 948 D N 2.332 122.774 120.400 0.070 0.000 2.178 948 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 948 D C 1.547 177.866 176.300 0.031 0.000 0.980 948 D CA 0.707 54.767 54.000 0.101 0.000 0.842 948 D CB 0.224 41.061 40.800 0.062 0.000 0.948 948 D HN 0.507 nan 8.370 nan 0.000 0.472 949 N N 0.693 119.393 118.700 0.000 0.000 2.080 949 N HA -0.138 4.602 4.740 -0.000 0.000 0.189 949 N C 1.737 177.244 175.510 -0.005 0.000 1.036 949 N CA 0.796 53.842 53.050 -0.006 0.000 0.846 949 N CB -0.053 38.426 38.487 -0.013 0.000 1.015 949 N HN 0.209 nan 8.380 nan 0.000 0.423 950 K N 0.269 120.653 120.400 -0.025 0.000 2.305 950 K HA 0.182 4.502 4.320 -0.000 0.000 0.199 950 K C 0.711 177.322 176.600 0.018 0.000 1.047 950 K CA 0.410 56.689 56.287 -0.013 0.000 0.976 950 K CB 0.283 32.757 32.500 -0.043 0.000 0.765 950 K HN 0.050 nan 8.250 nan 0.000 0.474 951 M N 0.836 120.430 119.600 -0.010 0.000 3.036 951 M HA 0.123 4.603 4.480 -0.000 0.000 0.323 951 M C 0.624 177.007 176.300 0.138 0.000 1.248 951 M CA -0.181 55.146 55.300 0.045 0.000 0.819 951 M CB 1.097 33.612 32.600 -0.141 0.000 1.361 951 M HN -0.054 nan 8.290 nan 0.000 0.510 952 K N 0.865 121.326 120.400 0.101 0.000 2.002 952 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 952 K C 1.757 178.390 176.600 0.055 0.000 1.048 952 K CA 1.583 57.905 56.287 0.058 0.000 0.930 952 K CB 0.079 32.586 32.500 0.011 0.000 0.714 952 K HN 0.350 nan 8.250 nan 0.000 0.438 953 V N 2.426 122.404 119.914 0.107 0.000 2.343 953 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 953 V C 2.134 178.391 176.094 0.271 0.000 1.051 953 V CA 2.239 64.613 62.300 0.123 0.000 1.036 953 V CB -0.426 31.493 31.823 0.160 0.000 0.654 953 V HN 0.532 nan 8.190 nan 0.000 0.451 954 E N 0.572 120.986 120.200 0.356 0.000 2.153 954 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 954 E C 2.144 178.836 176.600 0.153 0.000 0.988 954 E CA 1.825 58.375 56.400 0.249 0.000 0.811 954 E CB -0.543 29.055 29.700 -0.170 0.000 0.746 954 E HN 0.707 nan 8.360 nan 0.000 0.466 955 K N 1.507 121.972 120.400 0.109 0.000 2.097 955 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 955 K C 2.314 178.867 176.600 -0.078 0.000 1.050 955 K CA 1.277 57.502 56.287 -0.103 0.000 0.938 955 K CB 0.026 32.312 32.500 -0.356 0.000 0.718 955 K HN -0.000 nan 8.250 nan 0.000 0.442 956 K N 0.634 121.013 120.400 -0.035 0.000 2.097 956 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 956 K C 1.994 178.656 176.600 0.103 0.000 1.050 956 K CA 1.287 57.553 56.287 -0.035 0.000 0.938 956 K CB -0.022 32.387 32.500 -0.151 0.000 0.718 956 K HN 0.149 nan 8.250 nan 0.000 0.442 957 I N 0.752 121.446 120.570 0.207 0.000 2.202 957 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 957 I C 2.160 178.457 176.117 0.301 0.000 1.091 957 I CA 1.082 62.586 61.300 0.339 0.000 1.368 957 I CB -0.158 38.111 38.000 0.448 0.000 1.058 957 I HN 0.163 nan 8.210 nan 0.000 0.410 958 I N 0.379 121.118 120.570 0.282 0.000 2.163 958 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 958 I C 2.747 178.977 176.117 0.188 0.000 1.085 958 I CA 1.180 62.630 61.300 0.251 0.000 1.347 958 I CB -0.363 37.807 38.000 0.283 0.000 1.044 958 I HN 0.192 nan 8.210 nan 0.000 0.408 959 R N 1.531 122.170 120.500 0.232 0.000 2.096 959 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 959 R C 2.096 178.480 176.300 0.140 0.000 1.139 959 R CA 1.830 58.045 56.100 0.192 0.000 0.952 959 R CB -0.927 29.462 30.300 0.148 0.000 0.854 959 R HN 0.300 nan 8.270 nan 0.000 0.436 960 L N -0.218 121.104 121.223 0.165 0.000 2.017 960 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 960 L C 2.360 179.325 176.870 0.158 0.000 1.073 960 L CA 1.392 56.339 54.840 0.179 0.000 0.745 960 L CB -0.358 41.850 42.059 0.249 0.000 0.894 960 L HN 0.244 nan 8.230 nan 0.000 0.432 961 L N -0.175 121.140 121.223 0.153 0.000 2.141 961 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 961 L C 1.963 178.820 176.870 -0.021 0.000 1.094 961 L CA 1.026 55.932 54.840 0.109 0.000 0.763 961 L CB -0.244 41.901 42.059 0.144 0.000 0.908 961 L HN 0.374 nan 8.230 nan 0.000 0.437 962 I N -3.751 116.743 120.570 -0.127 0.000 3.884 962 I HA 0.178 4.348 4.170 -0.000 0.000 0.330 962 I C 0.290 176.449 176.117 0.070 0.000 1.451 962 I CA -0.447 60.612 61.300 -0.401 0.000 1.165 962 I CB -0.277 37.316 38.000 -0.679 0.000 1.097 962 I HN 0.007 nan 8.210 nan 0.000 0.404 963 D N 2.063 122.565 120.400 0.171 0.000 2.425 963 D HA -0.029 4.610 4.640 -0.000 0.000 0.247 963 D C 0.851 177.357 176.300 0.343 0.000 1.147 963 D CA 0.144 54.293 54.000 0.248 0.000 0.879 963 D CB 0.594 41.499 40.800 0.176 0.000 1.179 963 D HN 0.431 nan 8.370 nan 0.000 0.456 964 H N 2.021 121.181 119.070 0.150 0.000 2.543 964 H HA -0.113 4.442 4.556 -0.000 0.000 0.286 964 H C 0.063 175.440 175.328 0.082 0.000 1.037 964 H CA 0.449 56.567 56.048 0.117 0.000 1.250 964 H CB 0.539 30.338 29.762 0.062 0.000 1.373 964 H HN 0.336 nan 8.280 nan 0.000 0.580 965 D N 0.684 121.204 120.400 0.200 0.000 2.373 965 D HA 0.052 4.692 4.640 -0.000 0.000 0.227 965 D C -1.487 174.887 176.300 0.123 0.000 1.091 965 D CA -2.556 51.522 54.000 0.130 0.000 0.840 965 D CB 1.611 42.474 40.800 0.106 0.000 1.060 965 D HN 0.071 nan 8.370 nan 0.000 0.502 966 P HA -0.156 nan 4.420 nan 0.000 0.216 966 P C 0.789 178.142 177.300 0.089 0.000 1.150 966 P CA 0.829 63.990 63.100 0.102 0.000 0.837 966 P CB 0.496 32.246 31.700 0.084 0.000 0.786 967 N N 0.469 119.214 118.700 0.075 0.000 2.289 967 N HA -0.110 4.629 4.740 -0.000 0.000 0.184 967 N C 1.565 177.116 175.510 0.070 0.000 1.016 967 N CA 1.054 54.141 53.050 0.062 0.000 0.872 967 N CB -0.312 38.206 38.487 0.051 0.000 0.973 967 N HN 0.386 nan 8.380 nan 0.000 0.433 968 K N 0.535 120.986 120.400 0.085 0.000 2.365 968 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 968 K C 0.436 177.102 176.600 0.109 0.000 1.042 968 K CA -0.012 56.331 56.287 0.093 0.000 0.987 968 K CB 0.262 32.822 32.500 0.100 0.000 0.779 968 K HN 0.024 nan 8.250 nan 0.000 0.484 969 R N 2.276 122.846 120.500 0.116 0.000 2.442 969 R HA 0.064 4.404 4.340 -0.000 0.000 0.291 969 R C -2.385 173.981 176.300 0.110 0.000 1.069 969 R CA -1.384 54.794 56.100 0.129 0.000 1.022 969 R CB 0.371 30.757 30.300 0.144 0.000 0.976 969 R HN 0.017 nan 8.270 nan 0.000 0.443 970 P HA 0.098 nan 4.420 nan 0.000 0.279 970 P C -0.226 177.127 177.300 0.088 0.000 1.239 970 P CA -0.338 62.815 63.100 0.087 0.000 0.789 970 P CB 1.284 33.038 31.700 0.092 0.000 0.933 971 G N 1.333 110.172 108.800 0.066 0.000 2.651 971 G HA2 0.315 4.275 3.960 -0.000 0.000 0.260 971 G HA3 0.315 4.275 3.960 -0.000 0.000 0.260 971 G C 1.187 176.130 174.900 0.072 0.000 1.216 971 G CA 0.026 45.177 45.100 0.085 0.000 0.913 971 G HN 0.497 nan 8.290 nan 0.000 0.535 972 A N 0.256 123.129 122.820 0.089 0.000 1.858 972 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 972 A C 2.400 179.980 177.584 -0.006 0.000 1.190 972 A CA 2.076 54.119 52.037 0.011 0.000 0.617 972 A CB -0.491 18.490 19.000 -0.030 0.000 0.827 972 A HN 0.578 nan 8.150 nan 0.000 0.443 973 R N -0.376 120.134 120.500 0.015 0.000 2.091 973 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 973 R C 2.166 178.459 176.300 -0.013 0.000 1.136 973 R CA 2.440 58.544 56.100 0.006 0.000 0.959 973 R CB -1.215 29.096 30.300 0.019 0.000 0.856 973 R HN 0.491 nan 8.270 nan 0.000 0.437 974 T N 0.931 115.477 114.554 -0.014 0.000 2.746 974 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 974 T C 1.485 176.135 174.700 -0.083 0.000 1.039 974 T CA 1.330 63.401 62.100 -0.048 0.000 1.142 974 T CB -0.272 68.573 68.868 -0.038 0.000 0.866 974 T HN 0.103 nan 8.240 nan 0.000 0.444 975 L N 0.663 121.862 121.223 -0.040 0.000 2.109 975 L HA 0.170 4.510 4.340 -0.000 0.000 0.207 975 L C 2.096 178.955 176.870 -0.018 0.000 1.086 975 L CA 1.366 56.194 54.840 -0.021 0.000 0.760 975 L CB -0.662 41.438 42.059 0.069 0.000 0.910 975 L HN 0.247 nan 8.230 nan 0.000 0.437 976 L N -0.808 120.401 121.223 -0.023 0.000 2.093 976 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 976 L C 1.768 178.624 176.870 -0.023 0.000 1.085 976 L CA 1.512 56.346 54.840 -0.011 0.000 0.755 976 L CB -0.445 41.609 42.059 -0.008 0.000 0.904 976 L HN 0.409 nan 8.230 nan 0.000 0.435 977 N N -1.149 117.521 118.700 -0.050 0.000 2.398 977 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 977 N C 1.900 177.338 175.510 -0.119 0.000 1.122 977 N CA 0.611 53.623 53.050 -0.063 0.000 0.866 977 N CB 0.253 38.709 38.487 -0.051 0.000 0.970 977 N HN 0.279 nan 8.380 nan 0.000 0.462 978 S N 0.129 115.710 115.700 -0.197 0.000 2.382 978 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 978 S C 1.796 176.214 174.600 -0.303 0.000 1.027 978 S CA 1.266 59.223 58.200 -0.405 0.000 0.991 978 S CB -0.357 62.399 63.200 -0.740 0.000 0.823 978 S HN 0.399 nan 8.310 nan 0.000 0.469 979 G N -0.665 108.070 108.800 -0.109 0.000 2.175 979 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 979 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 979 G C 0.401 175.405 174.900 0.175 0.000 0.982 979 G CA 0.287 45.396 45.100 0.016 0.000 0.641 979 G HN 0.452 nan 8.290 nan 0.000 0.527 980 W N 0.018 121.323 121.300 0.008 0.000 2.584 980 W HA 0.530 5.190 4.660 0.000 0.000 0.264 980 W C 1.163 177.631 176.519 -0.085 0.000 1.264 980 W CA -0.202 57.145 57.345 0.002 0.000 1.306 980 W CB -0.510 28.994 29.460 0.074 0.000 1.110 980 W HN 0.208 nan 8.180 nan 0.000 0.606 981 L N 1.772 123.068 121.223 0.122 0.000 2.380 981 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 981 L C -1.611 175.108 176.870 -0.251 0.000 1.138 981 L CA -1.426 53.343 54.840 -0.119 0.000 0.832 981 L CB -0.470 41.619 42.059 0.050 0.000 1.124 981 L HN -0.364 nan 8.230 nan 0.000 0.454 982 P HA 0.059 nan 4.420 nan 0.000 0.267 982 P C -0.979 176.204 177.300 -0.195 0.000 1.200 982 P CA -0.456 62.403 63.100 -0.402 0.000 0.772 982 P CB 0.347 31.659 31.700 -0.647 0.000 0.855 983 V N 0.028 119.873 119.914 -0.115 0.000 2.673 983 V HA 0.087 4.207 4.120 -0.000 0.000 0.303 983 V C 0.452 176.524 176.094 -0.036 0.000 1.046 983 V CA -0.574 61.692 62.300 -0.057 0.000 1.126 983 V CB -0.422 31.375 31.823 -0.044 0.000 0.934 983 V HN 0.399 nan 8.190 nan 0.000 0.487 984 K N 3.013 123.415 120.400 0.003 0.000 2.455 984 K HA 0.036 4.356 4.320 -0.000 0.000 0.269 984 K C 0.356 176.993 176.600 0.061 0.000 0.972 984 K CA -0.155 56.163 56.287 0.051 0.000 0.938 984 K CB 0.134 32.672 32.500 0.063 0.000 0.931 984 K HN 0.902 nan 8.250 nan 0.000 0.507 985 H N 1.705 120.785 119.070 0.017 0.000 2.551 985 H HA -0.047 4.508 4.556 -0.000 0.000 0.358 985 H C 0.976 176.312 175.328 0.013 0.000 1.151 985 H CA 0.340 56.395 56.048 0.012 0.000 1.374 985 H CB 1.491 31.264 29.762 0.018 0.000 1.473 985 H HN 0.672 nan 8.280 nan 0.000 0.574 986 Q N 2.315 121.994 119.800 -0.202 0.000 2.133 986 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 986 Q C 0.845 176.932 176.000 0.144 0.000 0.991 986 Q CA 2.435 58.218 55.803 -0.034 0.000 0.867 986 Q CB 0.147 28.812 28.738 -0.122 0.000 0.911 986 Q HN 0.697 nan 8.270 nan 0.000 0.417 987 D N -0.137 120.481 120.400 0.364 0.000 2.182 987 D HA -0.166 4.473 4.640 -0.000 0.000 0.201 987 D C 1.504 177.880 176.300 0.127 0.000 0.986 987 D CA 1.131 55.250 54.000 0.198 0.000 0.847 987 D CB -0.096 40.782 40.800 0.130 0.000 0.942 987 D HN 0.414 nan 8.370 nan 0.000 0.467 988 E N -0.027 120.261 120.200 0.146 0.000 2.076 988 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 988 E C 2.061 178.710 176.600 0.081 0.000 0.979 988 E CA 0.321 56.783 56.400 0.104 0.000 0.807 988 E CB 0.284 30.052 29.700 0.113 0.000 0.761 988 E HN 0.024 nan 8.360 nan 0.000 0.454 989 V N 1.489 121.447 119.914 0.074 0.000 2.392 989 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 989 V C 2.277 178.396 176.094 0.042 0.000 1.059 989 V CA 1.476 63.805 62.300 0.047 0.000 1.051 989 V CB -0.371 31.469 31.823 0.028 0.000 0.658 989 V HN 0.309 nan 8.190 nan 0.000 0.455 990 I N -0.517 120.082 120.570 0.049 0.000 2.142 990 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 990 I C 2.564 178.704 176.117 0.039 0.000 1.078 990 I CA 1.639 62.963 61.300 0.041 0.000 1.343 990 I CB -0.421 37.606 38.000 0.046 0.000 1.046 990 I HN 0.236 nan 8.210 nan 0.000 0.405 991 K N 0.456 120.884 120.400 0.047 0.000 2.147 991 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 991 K C 1.982 178.606 176.600 0.040 0.000 1.049 991 K CA 1.288 57.601 56.287 0.043 0.000 0.936 991 K CB -0.108 32.423 32.500 0.051 0.000 0.722 991 K HN 0.392 nan 8.250 nan 0.000 0.446 992 E N 0.417 120.643 120.200 0.044 0.000 2.072 992 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 992 E C 1.964 178.578 176.600 0.024 0.000 0.982 992 E CA 0.805 57.227 56.400 0.037 0.000 0.803 992 E CB -0.002 29.725 29.700 0.044 0.000 0.755 992 E HN 0.290 nan 8.360 nan 0.000 0.453 993 A N 0.836 123.670 122.820 0.024 0.000 2.015 993 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 993 A C 2.076 179.669 177.584 0.015 0.000 1.163 993 A CA 0.806 52.854 52.037 0.018 0.000 0.646 993 A CB -0.385 18.626 19.000 0.018 0.000 0.806 993 A HN 0.132 nan 8.150 nan 0.000 0.448 994 L N -0.320 120.914 121.223 0.018 0.000 2.072 994 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 994 L C 2.601 179.477 176.870 0.011 0.000 1.079 994 L CA 1.826 56.675 54.840 0.015 0.000 0.752 994 L CB -0.338 41.732 42.059 0.019 0.000 0.906 994 L HN 0.596 nan 8.230 nan 0.000 0.436 995 K N 0.093 120.499 120.400 0.010 0.000 2.432 995 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 995 K C 1.115 177.713 176.600 -0.004 0.000 1.038 995 K CA 0.499 56.786 56.287 0.001 0.000 0.986 995 K CB -0.037 32.461 32.500 -0.004 0.000 0.782 995 K HN 0.280 nan 8.250 nan 0.000 0.485 996 S N 0.000 115.700 115.700 0.000 0.000 2.498 996 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 996 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 996 S CB 0.000 63.201 63.200 0.002 0.000 0.593 996 S HN 0.000 nan 8.310 nan 0.000 0.517