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_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 ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRDLKPMNI DATA SEQUENCE FIDESRNVKI GDFGLAKXXX XXXXXXXXXX XXXXXXXXXX XXXIGTAMYV 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 0.000 174.603 174.600 0.005 0.000 1.055 592 S CA 0.000 58.209 58.200 0.016 0.000 1.107 592 S CB 0.000 63.203 63.200 0.006 0.000 0.593 593 L N 2.111 123.351 121.223 0.028 0.000 2.543 593 L HA 0.609 4.949 4.340 0.001 0.000 0.231 593 L C 2.377 179.227 176.870 -0.034 0.000 1.194 593 L CA -0.534 54.314 54.840 0.014 0.000 0.823 593 L CB 0.078 42.185 42.059 0.081 0.000 1.374 593 L HN 1.021 nan 8.230 nan 0.000 0.507 594 R N -0.832 119.601 120.500 -0.111 0.000 2.083 594 R HA -0.248 4.093 4.340 0.001 0.000 0.237 594 R C 2.017 178.270 176.300 -0.078 0.000 1.137 594 R CA 1.857 57.800 56.100 -0.262 0.000 0.951 594 R CB -0.513 29.319 30.300 -0.780 0.000 0.851 594 R HN 0.564 nan 8.270 nan 0.000 0.434 595 Y N 0.587 120.851 120.300 -0.060 0.000 2.049 595 Y HA -0.227 4.324 4.550 0.001 0.000 0.277 595 Y C 2.196 178.161 175.900 0.108 0.000 1.143 595 Y CA 1.808 59.933 58.100 0.041 0.000 1.115 595 Y CB -0.860 37.372 38.460 -0.379 0.000 0.975 595 Y HN 0.220 nan 8.280 nan 0.000 0.487 596 A N -0.624 122.205 122.820 0.016 0.000 1.948 596 A HA -0.235 4.086 4.320 0.001 0.000 0.220 596 A C 2.356 179.887 177.584 -0.089 0.000 1.177 596 A CA 2.565 54.573 52.037 -0.049 0.000 0.636 596 A CB -1.272 17.758 19.000 0.049 0.000 0.815 596 A HN 0.599 nan 8.150 nan 0.000 0.449 597 S N -2.161 113.491 115.700 -0.081 0.000 2.548 597 S HA 0.085 4.556 4.470 0.001 0.000 0.215 597 S C 0.715 175.217 174.600 -0.164 0.000 0.976 597 S CA 0.787 58.923 58.200 -0.107 0.000 0.908 597 S CB 0.076 63.218 63.200 -0.096 0.000 0.781 597 S HN 0.399 nan 8.310 nan 0.000 0.519 598 D N -0.451 119.835 120.400 -0.191 0.000 2.479 598 D HA 0.413 5.054 4.640 0.001 0.000 0.216 598 D C -0.749 175.195 176.300 -0.593 0.000 1.110 598 D CA 0.161 53.936 54.000 -0.375 0.000 0.841 598 D CB 0.513 41.051 40.800 -0.437 0.000 1.040 598 D HN 0.352 nan 8.370 nan 0.000 0.505 599 F N 0.278 120.068 119.950 -0.267 0.000 2.603 599 F HA 0.480 5.008 4.527 0.001 0.000 0.317 599 F C -0.106 175.523 175.800 -0.285 0.000 1.066 599 F CA -1.121 56.724 58.000 -0.258 0.000 0.941 599 F CB 2.100 40.913 39.000 -0.311 0.000 1.291 599 F HN -0.453 nan 8.300 nan 0.000 0.472 600 E N 1.743 121.970 120.200 0.045 0.000 2.220 600 E HA 0.233 4.584 4.350 0.001 0.000 0.256 600 E C -1.286 175.375 176.600 0.101 0.000 0.881 600 E CA -0.614 55.795 56.400 0.016 0.000 0.766 600 E CB 0.986 30.687 29.700 0.001 0.000 1.187 600 E HN 0.591 nan 8.360 nan 0.000 0.419 601 E N 5.492 125.757 120.200 0.108 0.000 2.283 601 E HA 0.159 4.510 4.350 0.001 0.000 0.278 601 E C 0.215 176.899 176.600 0.140 0.000 1.027 601 E CA -0.611 55.896 56.400 0.179 0.000 0.843 601 E CB 0.959 30.817 29.700 0.262 0.000 1.062 601 E HN 0.415 nan 8.360 nan 0.000 0.401 602 I N 1.236 121.890 120.570 0.140 0.000 2.628 602 I HA 0.232 4.403 4.170 0.001 0.000 0.255 602 I C 0.945 177.105 176.117 0.073 0.000 1.119 602 I CA 0.448 61.809 61.300 0.102 0.000 1.448 602 I CB -1.287 36.771 38.000 0.097 0.000 1.133 602 I HN 0.679 nan 8.210 nan 0.000 0.438 603 A N 0.236 123.100 122.820 0.073 0.000 2.605 603 A HA 0.626 4.947 4.320 0.001 0.000 0.294 603 A C -1.117 176.514 177.584 0.078 0.000 1.062 603 A CA -0.431 51.645 52.037 0.064 0.000 0.682 603 A CB 1.246 20.270 19.000 0.041 0.000 1.278 603 A HN -0.175 nan 8.150 nan 0.000 0.410 604 V N 2.287 122.242 119.914 0.069 0.000 2.498 604 V HA 0.205 4.326 4.120 0.001 0.000 0.279 604 V C 0.613 176.744 176.094 0.062 0.000 1.048 604 V CA -0.081 62.258 62.300 0.065 0.000 0.967 604 V CB 1.213 33.066 31.823 0.049 0.000 0.988 604 V HN 0.828 nan 8.190 nan 0.000 0.473 605 L N 3.803 125.068 121.223 0.070 0.000 2.408 605 L HA 0.510 4.851 4.340 0.001 0.000 0.215 605 L C 0.990 177.894 176.870 0.056 0.000 1.081 605 L CA 1.066 55.951 54.840 0.075 0.000 0.840 605 L CB -0.281 41.840 42.059 0.103 0.000 1.002 605 L HN 0.835 nan 8.230 nan 0.000 0.468 606 G N -1.214 107.612 108.800 0.044 0.000 2.702 606 G HA2 0.428 4.389 3.960 0.001 0.000 0.296 606 G HA3 0.428 4.389 3.960 0.001 0.000 0.296 606 G C -1.274 173.636 174.900 0.016 0.000 1.463 606 G CA -0.448 44.669 45.100 0.030 0.000 0.890 606 G HN -0.170 nan 8.290 nan 0.000 0.534 607 Q N 1.194 120.997 119.800 0.005 0.000 2.788 607 Q HA 0.348 4.689 4.340 0.001 0.000 0.261 607 Q C 0.910 176.899 176.000 -0.018 0.000 1.029 607 Q CA -0.413 55.384 55.803 -0.010 0.000 0.848 607 Q CB 1.449 30.178 28.738 -0.014 0.000 1.185 607 Q HN 0.819 nan 8.270 nan 0.000 0.482 608 G N 0.568 109.364 108.800 -0.007 0.000 2.443 608 G HA2 0.160 4.121 3.960 0.001 0.000 0.286 608 G HA3 0.160 4.121 3.960 0.001 0.000 0.286 608 G C 0.822 175.690 174.900 -0.054 0.000 1.393 608 G CA 0.473 45.573 45.100 0.000 0.000 1.080 608 G HN 0.512 nan 8.290 nan 0.000 0.566 609 A N -1.414 121.359 122.820 -0.078 0.000 1.878 609 A HA 0.322 4.643 4.320 0.001 0.000 0.213 609 A C 1.579 178.860 177.584 -0.505 0.000 1.192 609 A CA 0.860 52.693 52.037 -0.341 0.000 0.619 609 A CB -0.081 18.611 19.000 -0.512 0.000 0.837 609 A HN 0.447 nan 8.150 nan 0.000 0.446 610 F N -0.434 119.501 119.950 -0.026 0.000 2.668 610 F HA 0.515 5.043 4.527 0.001 0.000 0.297 610 F C 1.144 176.902 175.800 -0.070 0.000 1.124 610 F CA 0.308 58.286 58.000 -0.037 0.000 1.353 610 F CB 0.305 39.320 39.000 0.025 0.000 0.992 610 F HN 0.412 nan 8.300 nan 0.000 0.524 611 G N 0.347 109.164 108.800 0.029 0.000 2.344 611 G HA2 0.453 4.414 3.960 0.001 0.000 0.282 611 G HA3 0.453 4.414 3.960 0.001 0.000 0.282 611 G C -1.921 172.951 174.900 -0.046 0.000 1.281 611 G CA -0.827 44.250 45.100 -0.040 0.000 0.877 611 G HN 0.172 nan 8.290 nan 0.000 0.494 612 Q N -1.785 117.970 119.800 -0.075 0.000 2.534 612 Q HA 0.719 5.060 4.340 0.001 0.000 0.290 612 Q C -1.848 174.122 176.000 -0.051 0.000 0.991 612 Q CA -1.105 54.670 55.803 -0.046 0.000 0.783 612 Q CB 2.416 31.131 28.738 -0.038 0.000 1.470 612 Q HN 0.732 nan 8.270 nan 0.000 0.406 613 V N 1.573 121.483 119.914 -0.006 0.000 2.448 613 V HA 0.640 4.761 4.120 0.001 0.000 0.295 613 V C -0.183 175.939 176.094 0.047 0.000 1.025 613 V CA -0.530 61.779 62.300 0.014 0.000 0.859 613 V CB 1.378 33.228 31.823 0.046 0.000 0.988 613 V HN 0.658 nan 8.190 nan 0.000 0.431 614 V N 2.311 122.263 119.914 0.063 0.000 2.960 614 V HA 0.708 4.829 4.120 0.001 0.000 0.315 614 V C -0.522 175.660 176.094 0.147 0.000 1.087 614 V CA -1.113 61.251 62.300 0.107 0.000 0.982 614 V CB 1.989 33.891 31.823 0.132 0.000 1.039 614 V HN 0.816 nan 8.190 nan 0.000 0.437 615 K N 2.050 122.531 120.400 0.135 0.000 2.211 615 K HA 0.822 5.142 4.320 0.001 0.000 0.275 615 K C -0.494 176.194 176.600 0.148 0.000 1.024 615 K CA 0.018 56.359 56.287 0.091 0.000 0.887 615 K CB 1.236 33.700 32.500 -0.060 0.000 1.084 615 K HN 1.318 nan 8.250 nan 0.000 0.463 616 A N 4.090 127.057 122.820 0.246 0.000 2.539 616 A HA 0.515 4.836 4.320 0.001 0.000 0.296 616 A C -1.407 176.449 177.584 0.453 0.000 1.073 616 A CA -0.918 51.327 52.037 0.346 0.000 0.700 616 A CB 1.484 20.714 19.000 0.384 0.000 1.296 616 A HN 0.830 nan 8.150 nan 0.000 0.405 617 R N 1.156 121.853 120.500 0.329 0.000 2.346 617 R HA 0.350 4.691 4.340 0.001 0.000 0.311 617 R C -0.722 175.646 176.300 0.114 0.000 0.983 617 R CA -0.536 55.641 56.100 0.128 0.000 0.880 617 R CB 0.730 30.950 30.300 -0.134 0.000 1.100 617 R HN 0.808 nan 8.270 nan 0.000 0.453 618 N N 2.532 121.273 118.700 0.068 0.000 2.497 618 N HA 0.093 4.834 4.740 0.001 0.000 0.271 618 N C 0.338 175.674 175.510 -0.289 0.000 1.142 618 N CA 0.209 53.054 53.050 -0.342 0.000 0.965 618 N CB 1.698 40.048 38.487 -0.228 0.000 1.077 618 N HN 0.671 nan 8.380 nan 0.000 0.462 619 A N 3.759 126.354 122.820 -0.375 0.000 2.167 619 A HA 0.082 4.403 4.320 0.001 0.000 0.214 619 A C 1.679 179.129 177.584 -0.223 0.000 1.151 619 A CA 0.574 52.460 52.037 -0.252 0.000 0.735 619 A CB -0.405 18.454 19.000 -0.235 0.000 0.802 619 A HN 0.754 nan 8.150 nan 0.000 0.467 620 L N -0.663 120.402 121.223 -0.264 0.000 2.307 620 L HA 0.036 4.377 4.340 0.001 0.000 0.211 620 L C 1.251 178.035 176.870 -0.143 0.000 1.099 620 L CA 1.216 55.935 54.840 -0.202 0.000 0.816 620 L CB -0.065 41.853 42.059 -0.234 0.000 0.952 620 L HN 0.556 nan 8.230 nan 0.000 0.455 621 D N -3.468 116.857 120.400 -0.126 0.000 2.538 621 D HA 0.011 4.652 4.640 0.001 0.000 0.241 621 D C 0.636 176.882 176.300 -0.090 0.000 1.297 621 D CA 0.119 54.070 54.000 -0.081 0.000 0.804 621 D CB 0.316 41.093 40.800 -0.038 0.000 1.122 621 D HN -0.095 nan 8.370 nan 0.000 0.519 622 S N -0.325 115.302 115.700 -0.122 0.000 3.319 622 S HA -0.250 4.221 4.470 0.001 0.000 0.319 622 S C 0.402 174.866 174.600 -0.226 0.000 1.236 622 S CA 0.757 58.857 58.200 -0.166 0.000 0.964 622 S CB -1.258 61.852 63.200 -0.150 0.000 1.040 622 S HN 0.540 nan 8.310 nan 0.000 0.620 623 R N -0.757 119.644 120.500 -0.165 0.000 2.596 623 R HA 0.571 4.912 4.340 0.001 0.000 0.267 623 R C -0.211 175.911 176.300 -0.296 0.000 1.026 623 R CA -0.574 55.369 56.100 -0.261 0.000 1.087 623 R CB 0.609 30.760 30.300 -0.248 0.000 1.132 623 R HN 0.257 nan 8.270 nan 0.000 0.531 624 Y N 0.306 120.433 120.300 -0.289 0.000 2.307 624 Y HA 0.248 4.799 4.550 0.001 0.000 0.324 624 Y C -0.263 175.386 175.900 -0.419 0.000 1.238 624 Y CA 0.053 57.994 58.100 -0.265 0.000 1.280 624 Y CB 0.888 39.099 38.460 -0.415 0.000 1.248 624 Y HN 0.392 nan 8.280 nan 0.000 0.508 625 Y N -0.367 120.117 120.300 0.308 0.000 2.597 625 Y HA 0.614 5.165 4.550 0.002 0.000 0.340 625 Y C -0.717 175.343 175.900 0.267 0.000 1.097 625 Y CA -1.538 56.754 58.100 0.321 0.000 1.037 625 Y CB 1.777 40.458 38.460 0.370 0.000 1.305 625 Y HN 0.538 nan 8.280 nan 0.000 0.463 626 A N 3.001 126.073 122.820 0.419 0.000 2.253 626 A HA 0.681 5.002 4.320 0.001 0.000 0.316 626 A C -1.184 176.493 177.584 0.154 0.000 1.327 626 A CA -0.479 51.721 52.037 0.272 0.000 0.917 626 A CB -0.158 18.958 19.000 0.193 0.000 1.162 626 A HN 0.486 nan 8.150 nan 0.000 0.535 627 I N 2.466 123.099 120.570 0.105 0.000 2.315 627 I HA 0.297 4.468 4.170 0.001 0.000 0.291 627 I C 0.436 176.519 176.117 -0.056 0.000 1.006 627 I CA -0.200 61.098 61.300 -0.002 0.000 1.265 627 I CB 1.108 39.101 38.000 -0.012 0.000 1.387 627 I HN 0.659 nan 8.210 nan 0.000 0.475 628 K N 6.766 127.101 120.400 -0.109 0.000 2.183 628 K HA 0.408 4.729 4.320 0.001 0.000 0.274 628 K C -0.686 175.741 176.600 -0.288 0.000 1.009 628 K CA -0.602 55.606 56.287 -0.132 0.000 0.888 628 K CB 1.074 33.534 32.500 -0.067 0.000 1.078 628 K HN 0.492 nan 8.250 nan 0.000 0.459 629 K N 5.180 125.385 120.400 -0.326 0.000 2.394 629 K HA 0.400 4.721 4.320 0.001 0.000 0.260 629 K C -0.755 175.645 176.600 -0.332 0.000 0.967 629 K CA -0.428 55.530 56.287 -0.547 0.000 0.855 629 K CB 1.395 33.530 32.500 -0.609 0.000 1.101 629 K HN 0.461 nan 8.250 nan 0.000 0.433 630 I N 2.951 123.332 120.570 -0.315 0.000 2.389 630 I HA 0.332 4.502 4.170 0.001 0.000 0.288 630 I C -0.260 175.784 176.117 -0.123 0.000 0.999 630 I CA -0.748 60.470 61.300 -0.136 0.000 1.129 630 I CB 1.536 39.478 38.000 -0.096 0.000 1.288 630 I HN 0.415 nan 8.210 nan 0.000 0.444 631 R N 5.997 126.483 120.500 -0.024 0.000 2.295 631 R HA 0.556 4.897 4.340 0.001 0.000 0.324 631 R C -1.055 175.309 176.300 0.107 0.000 0.968 631 R CA -0.257 55.838 56.100 -0.008 0.000 0.837 631 R CB 0.743 31.012 30.300 -0.051 0.000 1.133 631 R HN 0.647 nan 8.270 nan 0.000 0.450 632 H N 0.523 119.600 119.070 0.013 0.000 2.849 632 H HA 0.112 4.669 4.556 0.001 0.000 0.271 632 H C -1.015 174.323 175.328 0.015 0.000 1.461 632 H CA -0.080 55.988 56.048 0.033 0.000 1.146 632 H CB 1.502 31.261 29.762 -0.005 0.000 1.834 632 H HN 0.714 nan 8.280 nan 0.000 0.555 633 T N -0.299 114.520 114.554 0.441 0.000 2.930 633 T HA 0.089 4.440 4.350 0.001 0.000 0.306 633 T C 1.090 175.858 174.700 0.114 0.000 1.045 633 T CA -0.210 62.018 62.100 0.214 0.000 1.134 633 T CB 0.593 69.583 68.868 0.203 0.000 0.961 633 T HN 0.527 nan 8.240 nan 0.000 0.545 634 E N 0.839 121.089 120.200 0.082 0.000 2.267 634 E HA -0.202 4.149 4.350 0.001 0.000 0.197 634 E C 1.842 178.455 176.600 0.023 0.000 0.998 634 E CA 1.074 57.505 56.400 0.053 0.000 0.830 634 E CB 0.034 29.773 29.700 0.065 0.000 0.751 634 E HN 0.904 nan 8.360 nan 0.000 0.491 635 E N 0.974 121.187 120.200 0.022 0.000 2.046 635 E HA -0.167 4.184 4.350 0.001 0.000 0.190 635 E C 1.798 178.364 176.600 -0.056 0.000 0.982 635 E CA 0.824 57.220 56.400 -0.007 0.000 0.800 635 E CB 0.300 30.002 29.700 0.004 0.000 0.756 635 E HN -0.019 nan 8.360 nan 0.000 0.449 636 K N 0.450 120.788 120.400 -0.104 0.000 2.076 636 K HA -0.043 4.278 4.320 0.001 0.000 0.204 636 K C 2.323 178.813 176.600 -0.184 0.000 1.051 636 K CA 0.525 56.676 56.287 -0.226 0.000 0.949 636 K CB -0.385 31.788 32.500 -0.545 0.000 0.726 636 K HN 0.249 nan 8.250 nan 0.000 0.443 637 L N 1.786 122.939 121.223 -0.117 0.000 2.012 637 L HA -0.226 4.114 4.340 0.001 0.000 0.210 637 L C 2.613 179.444 176.870 -0.066 0.000 1.073 637 L CA 1.845 56.637 54.840 -0.080 0.000 0.748 637 L CB -1.018 41.024 42.059 -0.027 0.000 0.891 637 L HN 0.238 nan 8.230 nan 0.000 0.431 638 S N -0.675 114.999 115.700 -0.045 0.000 2.423 638 S HA -0.242 4.229 4.470 0.001 0.000 0.238 638 S C 1.884 176.456 174.600 -0.048 0.000 1.028 638 S CA 1.766 59.946 58.200 -0.033 0.000 1.000 638 S CB -1.162 62.026 63.200 -0.021 0.000 0.797 638 S HN 0.640 nan 8.310 nan 0.000 0.487 639 T N 0.013 114.525 114.554 -0.070 0.000 3.163 639 T HA 0.189 4.540 4.350 0.001 0.000 0.260 639 T C 1.418 176.073 174.700 -0.074 0.000 1.156 639 T CA 0.655 62.710 62.100 -0.075 0.000 1.072 639 T CB -0.864 67.947 68.868 -0.095 0.000 0.937 639 T HN 0.857 nan 8.240 nan 0.000 0.528 640 I N -3.167 117.360 120.570 -0.072 0.000 4.240 640 I HA 0.386 4.557 4.170 0.001 0.000 0.331 640 I C 1.728 177.813 176.117 -0.053 0.000 1.381 640 I CA -0.479 60.781 61.300 -0.067 0.000 1.136 640 I CB -0.130 37.824 38.000 -0.077 0.000 1.137 640 I HN 0.018 nan 8.210 nan 0.000 0.411 641 L N 0.774 121.972 121.223 -0.041 0.000 2.042 641 L HA -0.154 4.186 4.340 0.001 0.000 0.210 641 L C 2.804 179.658 176.870 -0.027 0.000 1.076 641 L CA 1.891 56.717 54.840 -0.024 0.000 0.749 641 L CB -0.723 41.329 42.059 -0.011 0.000 0.893 641 L HN 0.444 nan 8.230 nan 0.000 0.432 642 S N -0.181 115.499 115.700 -0.033 0.000 2.359 642 S HA -0.220 4.251 4.470 0.001 0.000 0.224 642 S C 1.844 176.414 174.600 -0.051 0.000 1.035 642 S CA 1.669 59.847 58.200 -0.036 0.000 1.018 642 S CB -0.102 63.077 63.200 -0.036 0.000 0.876 642 S HN 0.454 nan 8.310 nan 0.000 0.448 643 E N -0.040 120.123 120.200 -0.061 0.000 2.072 643 E HA -0.085 4.266 4.350 0.001 0.000 0.191 643 E C 2.148 178.676 176.600 -0.120 0.000 0.985 643 E CA 1.363 57.711 56.400 -0.086 0.000 0.801 643 E CB -0.204 29.450 29.700 -0.078 0.000 0.750 643 E HN 0.366 nan 8.360 nan 0.000 0.452 644 V N 1.373 121.232 119.914 -0.092 0.000 2.407 644 V HA -0.252 3.869 4.120 0.001 0.000 0.248 644 V C 2.253 178.309 176.094 -0.065 0.000 1.055 644 V CA 1.244 63.492 62.300 -0.086 0.000 1.049 644 V CB -0.313 31.496 31.823 -0.023 0.000 0.662 644 V HN 0.342 nan 8.190 nan 0.000 0.455 645 M N -0.898 118.677 119.600 -0.040 0.000 2.159 645 M HA -0.112 4.369 4.480 0.001 0.000 0.263 645 M C 2.153 178.425 176.300 -0.046 0.000 1.063 645 M CA 1.771 57.060 55.300 -0.019 0.000 1.110 645 M CB -0.989 31.605 32.600 -0.009 0.000 1.374 645 M HN 0.300 nan 8.290 nan 0.000 0.411 646 L N -0.554 120.619 121.223 -0.084 0.000 2.056 646 L HA -0.183 4.158 4.340 0.001 0.000 0.207 646 L C 2.406 179.179 176.870 -0.162 0.000 1.078 646 L CA 0.818 55.595 54.840 -0.106 0.000 0.749 646 L CB -0.571 41.422 42.059 -0.110 0.000 0.901 646 L HN 0.241 nan 8.230 nan 0.000 0.433 647 L N -0.265 120.798 121.223 -0.267 0.000 2.083 647 L HA -0.197 4.144 4.340 0.001 0.000 0.209 647 L C 2.719 179.457 176.870 -0.221 0.000 1.083 647 L CA 1.064 55.641 54.840 -0.438 0.000 0.752 647 L CB -0.677 40.867 42.059 -0.859 0.000 0.899 647 L HN 0.254 nan 8.230 nan 0.000 0.433 648 A N -0.338 122.425 122.820 -0.094 0.000 2.178 648 A HA -0.168 4.153 4.320 0.001 0.000 0.218 648 A C 2.425 180.026 177.584 0.028 0.000 1.157 648 A CA 1.656 53.707 52.037 0.022 0.000 0.689 648 A CB -0.443 18.596 19.000 0.065 0.000 0.787 648 A HN 0.547 nan 8.150 nan 0.000 0.465 649 S N -0.740 114.957 115.700 -0.005 0.000 2.486 649 S HA 0.233 4.704 4.470 0.001 0.000 0.220 649 S C 0.691 175.328 174.600 0.061 0.000 1.011 649 S CA -0.336 57.878 58.200 0.023 0.000 0.921 649 S CB -0.539 62.657 63.200 -0.006 0.000 0.785 649 S HN 0.383 nan 8.310 nan 0.000 0.517 650 L N 2.571 123.827 121.223 0.055 0.000 2.461 650 L HA 0.381 4.722 4.340 0.001 0.000 0.272 650 L C 0.104 177.107 176.870 0.221 0.000 1.197 650 L CA -0.219 54.743 54.840 0.205 0.000 0.836 650 L CB -0.046 42.130 42.059 0.195 0.000 1.105 650 L HN 0.299 nan 8.230 nan 0.000 0.477 651 N N 1.466 120.349 118.700 0.306 0.000 2.747 651 N HA 0.243 4.984 4.740 0.001 0.000 0.262 651 N C -1.589 173.909 175.510 -0.021 0.000 1.261 651 N CA -0.549 52.580 53.050 0.132 0.000 0.809 651 N CB 0.715 39.267 38.487 0.108 0.000 1.450 651 N HN 0.723 nan 8.380 nan 0.000 0.560 652 H N 1.033 119.981 119.070 -0.205 0.000 2.954 652 H HA 0.201 4.758 4.556 0.001 0.000 0.361 652 H C 1.034 176.210 175.328 -0.253 0.000 1.122 652 H CA -0.478 55.306 56.048 -0.441 0.000 1.217 652 H CB 1.572 30.857 29.762 -0.794 0.000 1.776 652 H HN 0.430 nan 8.280 nan 0.000 0.533 653 Q N 2.776 122.249 119.800 -0.544 0.000 2.197 653 Q HA -0.217 4.124 4.340 0.001 0.000 0.207 653 Q C 0.089 176.012 176.000 -0.128 0.000 0.984 653 Q CA 1.753 57.320 55.803 -0.394 0.000 0.869 653 Q CB -0.188 28.155 28.738 -0.659 0.000 0.906 653 Q HN 0.761 nan 8.270 nan 0.000 0.426 654 Y N 0.455 120.945 120.300 0.317 0.000 2.493 654 Y HA 0.360 4.911 4.550 0.001 0.000 0.275 654 Y C -0.146 175.878 175.900 0.207 0.000 1.183 654 Y CA -1.046 57.206 58.100 0.254 0.000 1.258 654 Y CB 1.158 39.757 38.460 0.232 0.000 1.108 654 Y HN -0.093 nan 8.280 nan 0.000 0.521 655 V N 0.509 120.629 119.914 0.343 0.000 2.638 655 V HA 0.187 4.308 4.120 0.001 0.000 0.306 655 V C -0.031 176.254 176.094 0.317 0.000 1.052 655 V CA -1.412 61.087 62.300 0.332 0.000 0.885 655 V CB 2.065 34.098 31.823 0.350 0.000 0.999 655 V HN -0.205 nan 8.190 nan 0.000 0.424 656 V N 5.530 125.673 119.914 0.382 0.000 2.617 656 V HA 0.065 4.186 4.120 0.001 0.000 0.304 656 V C 0.953 177.235 176.094 0.314 0.000 1.040 656 V CA 0.267 62.755 62.300 0.313 0.000 1.149 656 V CB 0.131 32.177 31.823 0.372 0.000 0.914 656 V HN 0.750 nan 8.190 nan 0.000 0.487 657 R N 3.682 124.225 120.500 0.073 0.000 2.441 657 R HA 0.298 4.638 4.340 0.001 0.000 0.284 657 R C -1.359 174.808 176.300 -0.222 0.000 1.070 657 R CA -0.391 55.639 56.100 -0.116 0.000 1.047 657 R CB 0.734 30.738 30.300 -0.492 0.000 1.016 657 R HN 0.568 nan 8.270 nan 0.000 0.477 658 Y N 2.622 122.739 120.300 -0.305 0.000 2.712 658 Y HA 0.162 4.713 4.550 0.001 0.000 0.328 658 Y C 0.345 176.166 175.900 -0.132 0.000 0.995 658 Y CA -0.780 57.218 58.100 -0.170 0.000 1.283 658 Y CB 0.268 38.658 38.460 -0.117 0.000 1.092 658 Y HN 0.590 nan 8.280 nan 0.000 0.519 659 Y N 1.334 121.740 120.300 0.176 0.000 2.109 659 Y HA 0.107 4.657 4.550 0.001 0.000 0.285 659 Y C 1.403 177.397 175.900 0.158 0.000 1.131 659 Y CA 0.909 59.102 58.100 0.154 0.000 1.121 659 Y CB 0.046 38.578 38.460 0.120 0.000 0.987 659 Y HN 0.441 nan 8.280 nan 0.000 0.495 660 A N -0.742 122.299 122.820 0.368 0.000 2.515 660 A HA 0.877 5.198 4.320 0.001 0.000 0.296 660 A C -1.470 176.336 177.584 0.369 0.000 1.094 660 A CA -0.220 52.031 52.037 0.357 0.000 0.718 660 A CB 1.243 20.478 19.000 0.392 0.000 1.307 660 A HN 0.272 nan 8.150 nan 0.000 0.408 661 A N 0.120 123.165 122.820 0.375 0.000 2.459 661 A HA 0.784 5.105 4.320 0.001 0.000 0.296 661 A C -1.147 176.670 177.584 0.389 0.000 1.039 661 A CA -0.242 51.940 52.037 0.241 0.000 0.698 661 A CB 0.457 19.531 19.000 0.123 0.000 1.261 661 A HN 1.995 nan 8.150 nan 0.000 0.405 662 W N 1.148 122.532 121.300 0.141 0.000 3.029 662 W HA 0.769 5.429 4.660 0.001 0.000 0.339 662 W C -2.050 174.573 176.519 0.174 0.000 1.198 662 W CA -1.238 56.183 57.345 0.125 0.000 1.148 662 W CB 1.187 30.705 29.460 0.097 0.000 1.451 662 W HN 0.602 nan 8.180 nan 0.000 0.564 663 L N 2.469 123.883 121.223 0.319 0.000 2.325 663 L HA 0.500 4.841 4.340 0.001 0.000 0.281 663 L C -0.286 176.755 176.870 0.285 0.000 1.004 663 L CA -0.426 54.537 54.840 0.205 0.000 0.823 663 L CB 1.283 43.417 42.059 0.125 0.000 1.236 663 L HN 0.688 nan 8.230 nan 0.000 0.415 769 R N 1.335 121.941 120.500 0.177 0.000 2.740 769 R HA 0.348 4.688 4.340 0.001 0.000 0.282 769 R C 0.114 176.510 176.300 0.160 0.000 0.969 769 R CA -0.636 55.558 56.100 0.157 0.000 0.918 769 R CB 1.260 31.637 30.300 0.128 0.000 1.175 769 R HN 0.769 nan 8.270 nan 0.000 0.464 770 N N 0.608 119.391 118.700 0.138 0.000 2.805 770 N HA -0.304 4.437 4.740 0.001 0.000 0.241 770 N C -0.081 175.509 175.510 0.133 0.000 1.007 770 N CA 1.077 54.194 53.050 0.111 0.000 0.961 770 N CB -1.618 36.909 38.487 0.067 0.000 1.121 770 N HN 0.621 nan 8.380 nan 0.000 0.600 771 F N 1.038 121.012 119.950 0.041 0.000 2.157 771 F HA -0.053 4.474 4.527 0.001 0.000 0.430 771 F C 0.836 176.654 175.800 0.030 0.000 0.907 771 F CA 0.447 58.470 58.000 0.037 0.000 0.996 771 F CB 0.112 39.137 39.000 0.042 0.000 0.797 771 F HN 0.038 nan 8.300 nan 0.000 0.500 780 K N 2.412 122.834 120.400 0.037 0.000 2.380 780 K HA 0.061 4.382 4.320 0.001 0.000 0.267 780 K C -0.580 176.058 176.600 0.063 0.000 0.990 780 K CA 0.375 56.687 56.287 0.042 0.000 0.946 780 K CB 0.487 33.011 32.500 0.039 0.000 0.937 780 K HN 0.081 nan 8.250 nan 0.000 0.491 781 K N 1.511 121.942 120.400 0.052 0.000 2.138 781 K HA 0.262 4.583 4.320 0.001 0.000 0.263 781 K C -0.699 175.942 176.600 0.068 0.000 0.965 781 K CA -0.705 55.616 56.287 0.057 0.000 0.868 781 K CB 1.891 34.398 32.500 0.012 0.000 1.083 781 K HN 0.439 nan 8.250 nan 0.000 0.443 782 S N 0.354 116.098 115.700 0.073 0.000 2.689 782 S HA 0.456 4.927 4.470 0.001 0.000 0.306 782 S C -0.646 173.970 174.600 0.027 0.000 1.104 782 S CA -0.762 57.483 58.200 0.075 0.000 0.973 782 S CB 1.888 65.143 63.200 0.091 0.000 1.121 782 S HN 0.480 nan 8.310 nan 0.000 0.523 783 T N 2.221 116.784 114.554 0.015 0.000 2.779 783 T HA 0.454 4.804 4.350 0.001 0.000 0.280 783 T C -0.928 173.654 174.700 -0.196 0.000 0.987 783 T CA -0.385 61.627 62.100 -0.147 0.000 0.966 783 T CB 0.858 69.572 68.868 -0.256 0.000 0.933 783 T HN 0.341 nan 8.240 nan 0.000 0.442 784 L N 4.565 125.614 121.223 -0.291 0.000 2.265 784 L HA 0.609 4.950 4.340 0.001 0.000 0.288 784 L C -1.407 175.140 176.870 -0.539 0.000 1.058 784 L CA -0.297 54.381 54.840 -0.269 0.000 0.809 784 L CB -0.219 41.741 42.059 -0.166 0.000 1.179 784 L HN 0.490 nan 8.230 nan 0.000 0.429 785 F N 5.905 125.472 119.950 -0.639 0.000 2.420 785 F HA 0.563 5.091 4.527 0.001 0.000 0.342 785 F C 0.058 175.368 175.800 -0.816 0.000 1.113 785 F CA -0.320 57.107 58.000 -0.955 0.000 1.059 785 F CB 1.298 39.186 39.000 -1.853 0.000 1.128 785 F HN 0.260 nan 8.300 nan 0.000 0.475 786 I N 3.092 123.440 120.570 -0.369 0.000 2.439 786 I HA 0.231 4.401 4.170 0.001 0.000 0.285 786 I C -0.672 175.375 176.117 -0.115 0.000 1.021 786 I CA -0.684 60.516 61.300 -0.167 0.000 1.091 786 I CB 1.815 39.786 38.000 -0.049 0.000 1.242 786 I HN 0.522 nan 8.210 nan 0.000 0.439 787 Q N 7.836 127.649 119.800 0.022 0.000 2.349 787 Q HA 0.541 4.882 4.340 0.001 0.000 0.254 787 Q C -1.164 174.927 176.000 0.151 0.000 0.980 787 Q CA -0.331 55.546 55.803 0.123 0.000 0.924 787 Q CB 0.913 29.822 28.738 0.284 0.000 1.209 787 Q HN 0.632 nan 8.270 nan 0.000 0.445 788 M N 1.867 121.525 119.600 0.096 0.000 2.777 788 M HA 0.355 4.836 4.480 0.001 0.000 0.307 788 M C -0.419 176.081 176.300 0.335 0.000 1.228 788 M CA -0.850 54.423 55.300 -0.045 0.000 0.871 788 M CB 1.717 34.050 32.600 -0.444 0.000 1.721 788 M HN 0.528 nan 8.290 nan 0.000 0.487 789 E N 1.070 121.391 120.200 0.203 0.000 2.366 789 E HA 0.012 4.363 4.350 0.001 0.000 0.266 789 E C -1.600 175.089 176.600 0.148 0.000 1.015 789 E CA -0.158 56.442 56.400 0.333 0.000 0.906 789 E CB 0.621 30.423 29.700 0.169 0.000 0.979 789 E HN 0.484 nan 8.360 nan 0.000 0.443 790 Y N 4.503 124.821 120.300 0.030 0.000 2.359 790 Y HA 0.216 4.766 4.550 0.001 0.000 0.330 790 Y C -0.814 174.991 175.900 -0.157 0.000 1.143 790 Y CA -0.478 57.581 58.100 -0.069 0.000 1.318 790 Y CB 0.564 39.001 38.460 -0.038 0.000 1.234 790 Y HN 0.496 nan 8.280 nan 0.000 0.522 791 C N 6.451 125.116 119.300 -1.058 0.000 2.498 791 C HA 0.348 4.809 4.460 0.001 0.000 0.316 791 C C -0.306 174.074 174.990 -1.016 0.000 1.209 791 C CA -1.131 57.327 59.018 -0.934 0.000 1.518 791 C CB 0.977 27.998 27.740 -1.199 0.000 2.147 791 C HN 0.857 nan 8.230 nan 0.000 0.483 792 E N 0.959 120.855 120.200 -0.506 0.000 2.418 792 E HA -0.046 4.305 4.350 0.001 0.000 0.261 792 E C 0.407 176.944 176.600 -0.106 0.000 1.070 792 E CA 0.137 56.390 56.400 -0.245 0.000 0.931 792 E CB 0.462 30.132 29.700 -0.049 0.000 0.954 792 E HN 0.623 nan 8.360 nan 0.000 0.439 793 N N 2.357 121.051 118.700 -0.009 0.000 3.193 793 N HA -0.047 4.694 4.740 0.001 0.000 0.312 793 N C -0.797 174.785 175.510 0.119 0.000 1.261 793 N CA 0.040 53.146 53.050 0.094 0.000 1.208 793 N CB 0.161 38.694 38.487 0.076 0.000 1.471 793 N HN 0.155 nan 8.380 nan 0.000 0.548 794 R N 1.657 122.252 120.500 0.160 0.000 2.468 794 R HA 0.166 4.506 4.340 0.001 0.000 0.302 794 R C -0.617 175.769 176.300 0.143 0.000 1.041 794 R CA -0.320 55.858 56.100 0.129 0.000 0.899 794 R CB 1.471 31.830 30.300 0.098 0.000 1.167 794 R HN 0.337 nan 8.270 nan 0.000 0.483 795 T N -0.601 114.003 114.554 0.084 0.000 2.938 795 T HA 0.195 4.546 4.350 0.001 0.000 0.285 795 T C 1.163 175.882 174.700 0.031 0.000 1.028 795 T CA -0.869 61.227 62.100 -0.006 0.000 1.005 795 T CB 1.052 69.834 68.868 -0.143 0.000 1.157 795 T HN 0.322 nan 8.240 nan 0.000 0.550 796 L N 0.193 121.407 121.223 -0.015 0.000 2.129 796 L HA -0.020 4.321 4.340 0.001 0.000 0.212 796 L C 2.192 179.063 176.870 0.000 0.000 1.087 796 L CA 1.737 56.569 54.840 -0.013 0.000 0.757 796 L CB -1.466 40.570 42.059 -0.038 0.000 0.896 796 L HN 0.827 nan 8.230 nan 0.000 0.434 797 Y N 0.411 120.664 120.300 -0.079 0.000 2.151 797 Y HA -0.312 4.239 4.550 0.002 0.000 0.284 797 Y C 2.231 178.128 175.900 -0.004 0.000 1.166 797 Y CA 2.253 60.336 58.100 -0.029 0.000 1.163 797 Y CB -0.250 38.230 38.460 0.032 0.000 0.974 797 Y HN 0.366 nan 8.280 nan 0.000 0.511 798 D N 0.115 120.613 120.400 0.163 0.000 2.144 798 D HA -0.168 4.472 4.640 0.001 0.000 0.200 798 D C 2.252 178.533 176.300 -0.031 0.000 0.978 798 D CA 1.583 55.639 54.000 0.093 0.000 0.833 798 D CB -0.298 40.577 40.800 0.124 0.000 0.961 798 D HN 0.432 nan 8.370 nan 0.000 0.470 799 L N 0.593 121.786 121.223 -0.051 0.000 2.131 799 L HA -0.097 4.244 4.340 0.001 0.000 0.210 799 L C 2.556 179.328 176.870 -0.163 0.000 1.092 799 L CA 0.693 55.489 54.840 -0.074 0.000 0.759 799 L CB -0.353 41.677 42.059 -0.048 0.000 0.903 799 L HN -0.002 nan 8.230 nan 0.000 0.435 800 I N -0.884 119.509 120.570 -0.295 0.000 2.286 800 I HA -0.224 3.947 4.170 0.001 0.000 0.245 800 I C 2.092 177.881 176.117 -0.546 0.000 1.104 800 I CA 1.036 62.040 61.300 -0.494 0.000 1.397 800 I CB -0.249 37.303 38.000 -0.745 0.000 1.072 800 I HN 0.333 nan 8.210 nan 0.000 0.417 801 H N -0.986 117.915 119.070 -0.282 0.000 2.586 801 H HA 0.309 4.866 4.556 0.001 0.000 0.273 801 H C 1.341 176.592 175.328 -0.127 0.000 0.997 801 H CA 0.275 56.179 56.048 -0.239 0.000 1.177 801 H CB 0.793 30.324 29.762 -0.385 0.000 1.471 801 H HN 0.186 nan 8.280 nan 0.000 0.538 802 S N -0.616 115.074 115.700 -0.018 0.000 2.648 802 S HA 0.083 4.554 4.470 0.001 0.000 0.270 802 S C 0.982 175.572 174.600 -0.017 0.000 1.080 802 S CA -0.293 57.909 58.200 0.003 0.000 1.159 802 S CB 1.080 64.299 63.200 0.031 0.000 1.091 802 S HN 0.275 nan 8.310 nan 0.000 0.605 803 E N 2.306 122.482 120.200 -0.041 0.000 2.685 803 E HA 0.250 4.601 4.350 0.001 0.000 0.208 803 E C -0.774 175.794 176.600 -0.053 0.000 0.996 803 E CA -0.336 56.042 56.400 -0.037 0.000 1.054 803 E CB 0.123 29.807 29.700 -0.025 0.000 1.075 803 E HN 0.239 nan 8.360 nan 0.000 0.460 804 N N 1.771 120.428 118.700 -0.072 0.000 2.702 804 N HA -0.241 4.499 4.740 0.001 0.000 0.255 804 N C 0.852 176.312 175.510 -0.083 0.000 0.983 804 N CA 0.379 53.378 53.050 -0.086 0.000 0.768 804 N CB -0.789 37.660 38.487 -0.063 0.000 0.918 804 N HN 0.379 nan 8.380 nan 0.000 0.540 805 L N 0.990 122.152 121.223 -0.101 0.000 2.127 805 L HA -0.193 4.147 4.340 0.001 0.000 0.211 805 L C 1.962 178.808 176.870 -0.040 0.000 1.089 805 L CA 2.623 57.425 54.840 -0.063 0.000 0.757 805 L CB -0.386 41.617 42.059 -0.093 0.000 0.899 805 L HN 0.441 nan 8.230 nan 0.000 0.434 806 N N -0.509 118.100 118.700 -0.152 0.000 2.520 806 N HA -0.229 4.512 4.740 0.001 0.000 0.185 806 N C 1.327 176.803 175.510 -0.058 0.000 1.068 806 N CA 0.925 53.853 53.050 -0.203 0.000 0.911 806 N CB -0.229 38.046 38.487 -0.353 0.000 0.961 806 N HN 0.516 nan 8.380 nan 0.000 0.446 807 Q N -0.725 119.053 119.800 -0.036 0.000 2.222 807 Q HA 0.170 4.511 4.340 0.001 0.000 0.206 807 Q C -0.357 175.647 176.000 0.007 0.000 0.877 807 Q CA 0.050 55.841 55.803 -0.019 0.000 0.958 807 Q CB 0.402 29.112 28.738 -0.047 0.000 1.075 807 Q HN 0.557 nan 8.270 nan 0.000 0.483 808 Q N 0.437 120.264 119.800 0.045 0.000 2.943 808 Q HA 0.231 4.572 4.340 0.001 0.000 0.327 808 Q C 0.419 176.313 176.000 -0.176 0.000 0.937 808 Q CA -0.248 55.542 55.803 -0.023 0.000 0.914 808 Q CB 0.871 29.601 28.738 -0.014 0.000 1.339 808 Q HN 0.167 nan 8.270 nan 0.000 0.417 809 R N 1.208 121.547 120.500 -0.268 0.000 2.208 809 R HA -0.288 4.053 4.340 0.001 0.000 0.262 809 R C 0.506 176.484 176.300 -0.536 0.000 1.166 809 R CA 2.284 57.983 56.100 -0.669 0.000 0.987 809 R CB 0.211 30.416 30.300 -0.158 0.000 0.887 809 R HN 0.516 nan 8.270 nan 0.000 0.459 810 D N -0.371 119.917 120.400 -0.188 0.000 2.103 810 D HA -0.132 4.509 4.640 0.001 0.000 0.199 810 D C 1.833 178.116 176.300 -0.029 0.000 0.978 810 D CA 1.059 55.034 54.000 -0.042 0.000 0.829 810 D CB -0.146 40.626 40.800 -0.047 0.000 0.981 810 D HN 0.263 nan 8.370 nan 0.000 0.464 811 E N 0.515 120.677 120.200 -0.063 0.000 2.051 811 E HA -0.178 4.173 4.350 0.001 0.000 0.192 811 E C 2.093 178.748 176.600 0.092 0.000 0.991 811 E CA 0.943 57.348 56.400 0.009 0.000 0.799 811 E CB -0.429 29.276 29.700 0.007 0.000 0.748 811 E HN 0.490 nan 8.360 nan 0.000 0.449 812 Y N -2.459 117.874 120.300 0.054 0.000 2.439 812 Y HA 0.002 4.553 4.550 0.001 0.000 0.292 812 Y C 1.833 177.846 175.900 0.189 0.000 1.130 812 Y CA 0.418 58.552 58.100 0.056 0.000 1.254 812 Y CB -1.175 37.236 38.460 -0.082 0.000 1.000 812 Y HN 0.070 nan 8.280 nan 0.000 0.554 813 W N 1.412 122.808 121.300 0.161 0.000 2.436 813 W HA -0.003 4.657 4.660 0.001 0.000 0.284 813 W C 2.834 179.466 176.519 0.189 0.000 1.225 813 W CA 1.142 58.636 57.345 0.250 0.000 1.271 813 W CB -0.005 29.492 29.460 0.061 0.000 1.114 813 W HN -0.024 nan 8.180 nan 0.000 0.559 814 R N 0.551 121.253 120.500 0.338 0.000 2.066 814 R HA -0.149 4.192 4.340 0.001 0.000 0.232 814 R C 1.997 178.372 176.300 0.126 0.000 1.131 814 R CA 1.501 57.713 56.100 0.186 0.000 0.955 814 R CB -0.746 29.618 30.300 0.108 0.000 0.851 814 R HN 0.210 nan 8.270 nan 0.000 0.432 815 L N 0.056 121.366 121.223 0.144 0.000 2.046 815 L HA -0.176 4.165 4.340 0.001 0.000 0.208 815 L C 2.421 179.357 176.870 0.109 0.000 1.077 815 L CA 1.085 55.974 54.840 0.082 0.000 0.747 815 L CB -0.508 41.618 42.059 0.111 0.000 0.896 815 L HN 0.221 nan 8.230 nan 0.000 0.432 816 F N 0.866 120.841 119.950 0.041 0.000 2.134 816 F HA -0.199 4.329 4.527 0.002 0.000 0.299 816 F C 2.781 178.543 175.800 -0.063 0.000 1.097 816 F CA 1.497 59.448 58.000 -0.083 0.000 1.264 816 F CB -0.338 38.475 39.000 -0.310 0.000 1.001 816 F HN -0.096 nan 8.300 nan 0.000 0.479 817 R N 0.077 120.570 120.500 -0.012 0.000 2.092 817 R HA -0.167 4.173 4.340 0.001 0.000 0.231 817 R C 2.211 178.416 176.300 -0.158 0.000 1.119 817 R CA 1.713 57.749 56.100 -0.106 0.000 0.970 817 R CB -0.316 30.007 30.300 0.039 0.000 0.864 817 R HN 0.409 nan 8.270 nan 0.000 0.440 818 Q N 0.100 119.781 119.800 -0.199 0.000 2.119 818 Q HA -0.119 4.222 4.340 0.001 0.000 0.201 818 Q C 2.156 177.989 176.000 -0.278 0.000 0.972 818 Q CA 1.556 57.117 55.803 -0.404 0.000 0.847 818 Q CB -0.001 28.282 28.738 -0.759 0.000 0.903 818 Q HN 0.443 nan 8.270 nan 0.000 0.433 819 I N 0.402 120.825 120.570 -0.245 0.000 2.315 819 I HA -0.272 3.899 4.170 0.001 0.000 0.248 819 I C 2.071 178.041 176.117 -0.244 0.000 1.117 819 I CA 0.972 62.145 61.300 -0.213 0.000 1.404 819 I CB -0.221 37.672 38.000 -0.179 0.000 1.071 819 I HN 0.213 nan 8.210 nan 0.000 0.419 820 L N 0.355 121.372 121.223 -0.345 0.000 2.141 820 L HA -0.180 4.161 4.340 0.001 0.000 0.209 820 L C 2.408 179.189 176.870 -0.149 0.000 1.094 820 L CA 1.365 56.022 54.840 -0.305 0.000 0.763 820 L CB -0.439 41.376 42.059 -0.406 0.000 0.908 820 L HN 0.256 nan 8.230 nan 0.000 0.437 821 E N -0.182 119.977 120.200 -0.069 0.000 2.208 821 E HA -0.142 4.209 4.350 0.001 0.000 0.193 821 E C 2.242 178.835 176.600 -0.011 0.000 0.988 821 E CA 0.896 57.334 56.400 0.064 0.000 0.828 821 E CB -0.011 29.833 29.700 0.240 0.000 0.763 821 E HN 0.488 nan 8.360 nan 0.000 0.478 822 A N 0.870 123.648 122.820 -0.071 0.000 1.898 822 A HA -0.064 4.257 4.320 0.001 0.000 0.214 822 A C 2.102 179.570 177.584 -0.195 0.000 1.183 822 A CA 0.670 52.566 52.037 -0.236 0.000 0.622 822 A CB -0.396 18.571 19.000 -0.056 0.000 0.824 822 A HN 0.114 nan 8.150 nan 0.000 0.444 823 L N -0.560 120.531 121.223 -0.221 0.000 2.141 823 L HA -0.124 4.217 4.340 0.001 0.000 0.209 823 L C 2.890 179.533 176.870 -0.378 0.000 1.094 823 L CA 1.301 55.892 54.840 -0.416 0.000 0.763 823 L CB -0.357 41.471 42.059 -0.386 0.000 0.908 823 L HN 0.514 nan 8.230 nan 0.000 0.437 824 S N -0.626 114.992 115.700 -0.137 0.000 2.356 824 S HA -0.272 4.199 4.470 0.001 0.000 0.223 824 S C 2.057 176.676 174.600 0.032 0.000 1.032 824 S CA 1.377 59.571 58.200 -0.011 0.000 1.005 824 S CB -0.337 62.878 63.200 0.025 0.000 0.867 824 S HN 0.458 nan 8.310 nan 0.000 0.449 825 Y N 1.839 122.068 120.300 -0.118 0.000 2.089 825 Y HA -0.066 4.485 4.550 0.002 0.000 0.282 825 Y C 2.051 177.918 175.900 -0.055 0.000 1.139 825 Y CA 1.894 59.945 58.100 -0.081 0.000 1.123 825 Y CB -0.679 37.660 38.460 -0.202 0.000 0.980 825 Y HN 0.283 nan 8.280 nan 0.000 0.493 826 I N -0.214 120.346 120.570 -0.016 0.000 2.113 826 I HA -0.464 3.707 4.170 0.001 0.000 0.242 826 I C 2.343 178.457 176.117 -0.004 0.000 1.064 826 I CA 2.247 63.530 61.300 -0.028 0.000 1.320 826 I CB -0.745 37.297 38.000 0.070 0.000 1.028 826 I HN 0.395 nan 8.210 nan 0.000 0.406 827 H N -0.135 118.937 119.070 0.003 0.000 2.421 827 H HA -0.136 4.421 4.556 0.001 0.000 0.298 827 H C 2.445 177.748 175.328 -0.042 0.000 1.087 827 H CA 1.204 57.250 56.048 -0.003 0.000 1.330 827 H CB -0.052 29.719 29.762 0.015 0.000 1.388 827 H HN 0.411 nan 8.280 nan 0.000 0.526 828 S N 0.551 116.277 115.700 0.042 0.000 2.537 828 S HA -0.119 4.352 4.470 0.001 0.000 0.240 828 S C 1.460 176.014 174.600 -0.077 0.000 0.981 828 S CA 0.779 58.966 58.200 -0.023 0.000 0.948 828 S CB 0.122 63.293 63.200 -0.048 0.000 0.759 828 S HN 0.351 nan 8.310 nan 0.000 0.531 829 Q N 0.477 120.213 119.800 -0.107 0.000 2.172 829 Q HA 0.323 4.664 4.340 0.001 0.000 0.217 829 Q C 1.046 177.012 176.000 -0.055 0.000 0.832 829 Q CA 0.398 56.131 55.803 -0.116 0.000 1.010 829 Q CB 0.213 28.834 28.738 -0.195 0.000 1.133 829 Q HN 0.710 nan 8.270 nan 0.000 0.489 830 G N 1.664 110.456 108.800 -0.013 0.000 2.249 830 G HA2 -0.271 3.690 3.960 0.001 0.000 0.273 830 G HA3 -0.271 3.690 3.960 0.001 0.000 0.273 830 G C 0.076 174.989 174.900 0.022 0.000 1.036 830 G CA 0.244 45.346 45.100 0.004 0.000 0.824 830 G HN 0.362 nan 8.290 nan 0.000 0.504 831 I N -0.250 120.358 120.570 0.063 0.000 2.493 831 I HA 0.590 4.761 4.170 0.001 0.000 0.298 831 I C 0.424 176.679 176.117 0.231 0.000 0.998 831 I CA -1.199 60.155 61.300 0.089 0.000 1.137 831 I CB 1.781 39.797 38.000 0.027 0.000 1.310 831 I HN -0.043 nan 8.210 nan 0.000 0.445 832 I N 3.896 124.596 120.570 0.215 0.000 2.433 832 I HA 0.206 4.376 4.170 0.001 0.000 0.292 832 I C 0.804 177.097 176.117 0.294 0.000 1.001 832 I CA -0.498 60.968 61.300 0.276 0.000 1.119 832 I CB 1.868 39.988 38.000 0.200 0.000 1.289 832 I HN 0.631 nan 8.210 nan 0.000 0.438 833 H N 5.736 124.936 119.070 0.218 0.000 2.321 833 H HA 0.005 4.562 4.556 0.002 0.000 0.300 833 H C 1.127 176.492 175.328 0.062 0.000 1.087 833 H CA 2.079 58.178 56.048 0.085 0.000 1.319 833 H CB 0.262 29.914 29.762 -0.184 0.000 1.379 833 H HN 0.563 nan 8.280 nan 0.000 0.501 834 R N -1.219 119.378 120.500 0.162 0.000 3.922 834 R HA -0.191 4.150 4.340 0.001 0.000 0.447 834 R C -0.687 175.651 176.300 0.064 0.000 1.035 834 R CA 1.113 57.242 56.100 0.050 0.000 1.289 834 R CB -1.567 28.744 30.300 0.018 0.000 1.906 834 R HN 0.494 nan 8.270 nan 0.000 0.540 835 D N -0.024 120.525 120.400 0.248 0.000 3.453 835 D HA 0.133 4.774 4.640 0.001 0.000 0.312 835 D C -1.389 175.018 176.300 0.179 0.000 1.349 835 D CA -0.341 53.765 54.000 0.177 0.000 0.739 835 D CB 0.285 41.137 40.800 0.087 0.000 1.312 835 D HN 0.030 nan 8.370 nan 0.000 0.628 836 L N 2.297 123.530 121.223 0.016 0.000 2.278 836 L HA 0.469 4.809 4.340 0.001 0.000 0.287 836 L C -0.228 176.445 176.870 -0.330 0.000 1.072 836 L CA 0.482 55.141 54.840 -0.302 0.000 0.819 836 L CB 0.100 41.981 42.059 -0.295 0.000 1.176 836 L HN 0.171 nan 8.230 nan 0.000 0.435 837 K N 3.055 123.182 120.400 -0.455 0.000 2.579 837 K HA 0.526 4.847 4.320 0.001 0.000 0.284 837 K C -2.700 173.623 176.600 -0.462 0.000 0.990 837 K CA -1.700 54.121 56.287 -0.776 0.000 0.880 837 K CB 0.742 32.623 32.500 -1.031 0.000 1.488 837 K HN -0.025 nan 8.250 nan 0.000 0.425 838 P HA -0.170 nan 4.420 nan 0.000 0.218 838 P C 1.046 178.278 177.300 -0.113 0.000 1.152 838 P CA 1.631 64.668 63.100 -0.106 0.000 0.857 838 P CB 0.083 31.845 31.700 0.103 0.000 0.787 839 M N -2.167 117.335 119.600 -0.164 0.000 2.659 839 M HA -0.005 4.476 4.480 0.001 0.000 0.243 839 M C 0.523 176.584 176.300 -0.398 0.000 1.111 839 M CA 0.893 56.043 55.300 -0.250 0.000 1.070 839 M CB -0.107 32.329 32.600 -0.274 0.000 1.525 839 M HN -0.149 nan 8.290 nan 0.000 0.517 840 N N -0.124 118.345 118.700 -0.386 0.000 2.204 840 N HA 0.299 5.040 4.740 0.001 0.000 0.219 840 N C -0.685 174.539 175.510 -0.477 0.000 1.151 840 N CA 0.265 53.058 53.050 -0.429 0.000 0.867 840 N CB 0.811 39.173 38.487 -0.209 0.000 1.043 840 N HN 0.260 nan 8.380 nan 0.000 0.516 841 I N 1.294 121.589 120.570 -0.457 0.000 2.405 841 I HA 0.280 4.451 4.170 0.001 0.000 0.280 841 I C -0.577 175.375 176.117 -0.276 0.000 1.027 841 I CA -0.620 60.508 61.300 -0.286 0.000 1.161 841 I CB 0.450 38.337 38.000 -0.188 0.000 1.300 841 I HN -0.215 nan 8.210 nan 0.000 0.463 842 F N 6.099 126.044 119.950 -0.010 0.000 2.429 842 F HA 0.330 4.858 4.527 0.001 0.000 0.348 842 F C 0.477 176.283 175.800 0.010 0.000 1.109 842 F CA -0.400 57.600 58.000 -0.001 0.000 1.232 842 F CB 0.781 39.778 39.000 -0.004 0.000 1.157 842 F HN 0.183 nan 8.300 nan 0.000 0.564 843 I N 3.164 123.853 120.570 0.199 0.000 2.354 843 I HA 0.161 4.331 4.170 0.001 0.000 0.286 843 I C -0.220 175.968 176.117 0.119 0.000 1.007 843 I CA -0.929 60.445 61.300 0.122 0.000 1.167 843 I CB 0.650 38.696 38.000 0.076 0.000 1.320 843 I HN 0.556 nan 8.210 nan 0.000 0.458 844 D N 4.904 125.368 120.400 0.107 0.000 2.440 844 D HA 0.094 4.735 4.640 0.001 0.000 0.269 844 D C 0.829 177.169 176.300 0.067 0.000 1.249 844 D CA -0.211 53.838 54.000 0.082 0.000 1.055 844 D CB 0.874 41.725 40.800 0.085 0.000 1.104 844 D HN 0.473 nan 8.370 nan 0.000 0.561 845 E N -0.892 119.342 120.200 0.058 0.000 2.085 845 E HA -0.121 4.230 4.350 0.001 0.000 0.194 845 E C 1.617 178.246 176.600 0.049 0.000 0.994 845 E CA 1.328 57.758 56.400 0.050 0.000 0.801 845 E CB -0.108 29.620 29.700 0.047 0.000 0.743 845 E HN 0.358 nan 8.360 nan 0.000 0.453 846 S N 0.303 116.036 115.700 0.056 0.000 2.727 846 S HA 0.038 4.509 4.470 0.001 0.000 0.226 846 S C 0.507 175.140 174.600 0.055 0.000 0.963 846 S CA 0.057 58.290 58.200 0.054 0.000 0.950 846 S CB -0.076 63.162 63.200 0.064 0.000 0.779 846 S HN 0.247 nan 8.310 nan 0.000 0.532 847 R N 0.984 121.517 120.500 0.053 0.000 3.641 847 R HA -0.146 4.195 4.340 0.001 0.000 0.286 847 R C -1.135 175.193 176.300 0.048 0.000 1.153 847 R CA 0.417 56.545 56.100 0.047 0.000 0.775 847 R CB -1.670 28.649 30.300 0.032 0.000 1.215 847 R HN 0.358 nan 8.270 nan 0.000 0.474 848 N N -0.299 118.443 118.700 0.071 0.000 2.430 848 N HA 0.328 5.069 4.740 0.001 0.000 0.298 848 N C 0.303 175.857 175.510 0.074 0.000 1.130 848 N CA -0.021 53.072 53.050 0.071 0.000 0.894 848 N CB 1.625 40.213 38.487 0.169 0.000 1.209 848 N HN 0.094 nan 8.380 nan 0.000 0.503 849 V N -0.841 119.066 119.914 -0.012 0.000 3.185 849 V HA 0.439 4.560 4.120 0.001 0.000 0.305 849 V C 0.143 176.341 176.094 0.175 0.000 1.090 849 V CA -0.124 62.192 62.300 0.026 0.000 1.107 849 V CB 0.543 32.309 31.823 -0.095 0.000 1.061 849 V HN 0.721 nan 8.190 nan 0.000 0.480 850 K N 3.244 123.758 120.400 0.190 0.000 2.767 850 K HA 0.457 4.778 4.320 0.001 0.000 0.286 850 K C -1.127 175.636 176.600 0.272 0.000 1.177 850 K CA -0.421 56.025 56.287 0.265 0.000 1.078 850 K CB 0.798 33.454 32.500 0.260 0.000 1.358 850 K HN 0.825 nan 8.250 nan 0.000 0.531 851 I N 3.082 123.760 120.570 0.180 0.000 2.581 851 I HA 0.162 4.333 4.170 0.001 0.000 0.285 851 I C 0.886 177.132 176.117 0.215 0.000 1.129 851 I CA 0.458 61.795 61.300 0.061 0.000 1.397 851 I CB 0.642 38.589 38.000 -0.089 0.000 1.399 851 I HN 0.670 nan 8.210 nan 0.000 0.537 852 G N 3.378 112.344 108.800 0.277 0.000 2.975 852 G HA2 0.356 4.317 3.960 0.001 0.000 0.291 852 G HA3 0.356 4.317 3.960 0.001 0.000 0.291 852 G C -0.444 174.722 174.900 0.444 0.000 1.334 852 G CA -0.388 45.019 45.100 0.513 0.000 0.843 852 G HN 0.528 nan 8.290 nan 0.000 0.548 853 D N -1.575 119.164 120.400 0.564 0.000 2.699 853 D HA -0.173 4.468 4.640 0.001 0.000 0.239 853 D C -0.217 176.198 176.300 0.192 0.000 1.136 853 D CA 0.275 54.510 54.000 0.393 0.000 0.668 853 D CB -1.443 39.522 40.800 0.275 0.000 1.060 853 D HN 0.256 nan 8.370 nan 0.000 0.429 854 F N 0.077 120.009 119.950 -0.031 0.000 2.629 854 F HA 0.273 4.801 4.527 0.002 0.000 0.377 854 F C 2.038 177.646 175.800 -0.320 0.000 1.101 854 F CA 1.031 58.679 58.000 -0.587 0.000 1.301 854 F CB 0.511 39.237 39.000 -0.456 0.000 1.062 854 F HN 0.135 nan 8.300 nan 0.000 0.583 855 G N 5.113 113.766 108.800 -0.244 0.000 2.394 855 G HA2 0.349 4.310 3.960 0.001 0.000 0.298 855 G HA3 0.349 4.310 3.960 0.001 0.000 0.298 855 G C 0.773 175.660 174.900 -0.022 0.000 1.087 855 G CA -0.496 44.567 45.100 -0.061 0.000 1.035 855 G HN 0.754 nan 8.290 nan 0.000 0.420 856 L N 2.177 123.399 121.223 -0.002 0.000 2.005 856 L HA 0.063 4.404 4.340 0.001 0.000 0.207 856 L C 1.939 178.794 176.870 -0.026 0.000 1.072 856 L CA 1.350 56.179 54.840 -0.017 0.000 0.744 856 L CB -0.114 41.932 42.059 -0.022 0.000 0.895 856 L HN 0.551 nan 8.230 nan 0.000 0.433 857 A N 0.243 123.040 122.820 -0.039 0.000 2.431 857 A HA 0.342 4.663 4.320 0.001 0.000 0.318 857 A C -0.095 177.471 177.584 -0.029 0.000 1.330 857 A CA -0.537 51.468 52.037 -0.053 0.000 0.804 857 A CB 0.434 19.359 19.000 -0.126 0.000 1.135 857 A HN 0.103 nan 8.150 nan 0.000 0.483 886 G N 3.536 112.357 108.800 0.036 0.000 4.039 886 G HA2 -0.421 3.540 3.960 0.001 0.000 0.220 886 G HA3 -0.421 3.540 3.960 0.001 0.000 0.220 886 G C 1.052 176.092 174.900 0.234 0.000 1.391 886 G CA 1.224 46.387 45.100 0.106 0.000 0.920 886 G HN 0.545 nan 8.290 nan 0.000 0.599 887 T N 1.388 116.063 114.554 0.203 0.000 2.977 887 T HA 0.269 4.620 4.350 0.001 0.000 0.271 887 T C 2.493 177.310 174.700 0.194 0.000 1.105 887 T CA 2.567 64.807 62.100 0.233 0.000 1.116 887 T CB -0.494 68.436 68.868 0.103 0.000 0.878 887 T HN 1.459 nan 8.240 nan 0.000 0.509 888 A N 0.435 123.314 122.820 0.098 0.000 2.016 888 A HA 0.268 4.589 4.320 0.001 0.000 0.217 888 A C 2.044 179.618 177.584 -0.016 0.000 1.162 888 A CA 0.920 52.974 52.037 0.029 0.000 0.662 888 A CB -0.506 18.494 19.000 -0.001 0.000 0.812 888 A HN 0.553 nan 8.150 nan 0.000 0.450 889 M N -1.401 118.151 119.600 -0.079 0.000 2.659 889 M HA 0.106 4.587 4.480 0.001 0.000 0.243 889 M C 0.327 176.395 176.300 -0.387 0.000 1.111 889 M CA 1.037 56.175 55.300 -0.271 0.000 1.070 889 M CB -0.234 32.113 32.600 -0.422 0.000 1.525 889 M HN 0.507 nan 8.290 nan 0.000 0.517 890 Y N -2.475 117.864 120.300 0.065 0.000 2.471 890 Y HA 0.319 4.870 4.550 0.001 0.000 0.249 890 Y C 0.365 176.327 175.900 0.104 0.000 1.116 890 Y CA -0.837 57.327 58.100 0.107 0.000 1.240 890 Y CB 0.220 38.724 38.460 0.072 0.000 1.251 890 Y HN -0.287 nan 8.280 nan 0.000 0.527 891 V N 1.850 121.837 119.914 0.123 0.000 2.585 891 V HA 0.287 4.407 4.120 0.001 0.000 0.296 891 V C 0.791 176.751 176.094 -0.222 0.000 1.035 891 V CA -1.061 61.224 62.300 -0.026 0.000 1.084 891 V CB 0.161 31.939 31.823 -0.074 0.000 0.953 891 V HN 0.308 nan 8.190 nan 0.000 0.483 892 A N 3.834 126.473 122.820 -0.301 0.000 2.546 892 A HA 0.258 4.579 4.320 0.001 0.000 0.243 892 A C 1.702 178.894 177.584 -0.653 0.000 1.063 892 A CA 0.460 52.088 52.037 -0.683 0.000 0.757 892 A CB 0.030 18.835 19.000 -0.326 0.000 0.991 892 A HN 1.269 nan 8.150 nan 0.000 0.503 893 T N -0.118 113.877 114.554 -0.931 0.000 2.918 893 T HA -0.183 4.168 4.350 0.001 0.000 0.271 893 T C 1.074 175.591 174.700 -0.305 0.000 1.104 893 T CA 1.660 63.423 62.100 -0.561 0.000 1.114 893 T CB -0.288 68.167 68.868 -0.688 0.000 0.855 893 T HN 0.813 nan 8.240 nan 0.000 0.518 894 E N 0.650 120.700 120.200 -0.251 0.000 2.489 894 E HA 0.061 4.411 4.350 0.001 0.000 0.193 894 E C 1.630 178.191 176.600 -0.064 0.000 1.057 894 E CA 0.184 56.521 56.400 -0.105 0.000 0.866 894 E CB -0.154 29.520 29.700 -0.044 0.000 0.916 894 E HN 0.526 nan 8.360 nan 0.000 0.500 895 V N 0.963 120.800 119.914 -0.128 0.000 3.125 895 V HA -0.014 4.107 4.120 0.001 0.000 0.249 895 V C 2.211 178.259 176.094 -0.077 0.000 1.113 895 V CA 0.435 62.676 62.300 -0.097 0.000 1.106 895 V CB -0.152 31.538 31.823 -0.221 0.000 0.768 895 V HN 0.187 nan 8.190 nan 0.000 0.468 896 L N 0.847 122.007 121.223 -0.106 0.000 2.068 896 L HA -0.073 4.268 4.340 0.001 0.000 0.204 896 L C 2.407 179.248 176.870 -0.048 0.000 1.076 896 L CA 1.941 56.733 54.840 -0.079 0.000 0.753 896 L CB -0.540 41.459 42.059 -0.100 0.000 0.910 896 L HN 0.503 nan 8.230 nan 0.000 0.439 897 D N -0.269 120.102 120.400 -0.048 0.000 2.259 897 D HA -0.021 4.619 4.640 0.001 0.000 0.216 897 D C 1.266 177.565 176.300 -0.002 0.000 0.961 897 D CA 0.554 54.541 54.000 -0.021 0.000 0.878 897 D CB -0.739 40.051 40.800 -0.017 0.000 1.009 897 D HN 0.084 nan 8.370 nan 0.000 0.490 898 G N 0.169 108.971 108.800 0.003 0.000 2.760 898 G HA2 0.069 4.030 3.960 0.001 0.000 0.236 898 G HA3 0.069 4.030 3.960 0.001 0.000 0.236 898 G C 0.903 175.830 174.900 0.046 0.000 1.243 898 G CA 0.615 45.737 45.100 0.037 0.000 0.850 898 G HN 0.143 nan 8.290 nan 0.000 0.595 899 T N 0.114 114.711 114.554 0.072 0.000 2.643 899 T HA 0.144 4.495 4.350 0.001 0.000 0.264 899 T C 1.787 176.479 174.700 -0.014 0.000 1.045 899 T CA 2.205 64.338 62.100 0.055 0.000 1.155 899 T CB -0.270 68.692 68.868 0.157 0.000 0.863 899 T HN 1.527 nan 8.240 nan 0.000 0.420 900 G N -0.145 108.625 108.800 -0.050 0.000 4.251 900 G HA2 -0.001 3.960 3.960 0.001 0.000 0.221 900 G HA3 -0.001 3.960 3.960 0.001 0.000 0.221 900 G C -0.371 174.304 174.900 -0.376 0.000 0.836 900 G CA -0.588 44.441 45.100 -0.119 0.000 1.033 900 G HN 0.458 nan 8.290 nan 0.000 0.759 901 H N 0.357 119.390 119.070 -0.062 0.000 2.519 901 H HA 0.621 5.178 4.556 0.001 0.000 0.316 901 H C -0.422 174.886 175.328 -0.032 0.000 1.065 901 H CA -0.002 55.950 56.048 -0.158 0.000 1.264 901 H CB 1.081 30.795 29.762 -0.080 0.000 1.413 901 H HN 0.508 nan 8.280 nan 0.000 0.465 902 Y N 0.714 121.049 120.300 0.059 0.000 2.641 902 Y HA 0.321 4.872 4.550 0.002 0.000 0.333 902 Y C -1.123 174.780 175.900 0.005 0.000 1.174 902 Y CA -1.405 56.707 58.100 0.020 0.000 1.057 902 Y CB 0.611 39.067 38.460 -0.008 0.000 1.322 902 Y HN 0.535 nan 8.280 nan 0.000 0.457 903 N N -0.994 117.859 118.700 0.255 0.000 3.201 903 N HA 0.243 4.984 4.740 0.001 0.000 0.344 903 N C 0.424 175.980 175.510 0.077 0.000 1.465 903 N CA -0.397 52.731 53.050 0.129 0.000 0.731 903 N CB 0.133 38.641 38.487 0.035 0.000 1.677 903 N HN 0.693 nan 8.380 nan 0.000 0.631 904 E N -0.245 119.911 120.200 -0.075 0.000 2.510 904 E HA -0.145 4.206 4.350 0.001 0.000 0.202 904 E C 0.230 176.697 176.600 -0.222 0.000 1.072 904 E CA 0.902 57.120 56.400 -0.303 0.000 0.883 904 E CB -0.332 28.881 29.700 -0.811 0.000 0.818 904 E HN 0.452 nan 8.360 nan 0.000 0.548 905 K N 0.975 121.336 120.400 -0.065 0.000 2.366 905 K HA 0.053 4.373 4.320 0.001 0.000 0.198 905 K C 2.212 178.849 176.600 0.061 0.000 1.044 905 K CA 0.772 57.065 56.287 0.010 0.000 0.973 905 K CB -0.285 32.236 32.500 0.036 0.000 0.767 905 K HN 0.499 nan 8.250 nan 0.000 0.475 906 I N -1.538 119.051 120.570 0.033 0.000 2.546 906 I HA -0.135 4.036 4.170 0.001 0.000 0.255 906 I C 1.011 177.181 176.117 0.089 0.000 1.163 906 I CA 1.368 62.677 61.300 0.016 0.000 1.457 906 I CB -0.123 37.803 38.000 -0.124 0.000 1.092 906 I HN -0.195 nan 8.210 nan 0.000 0.434 907 D N 1.253 121.720 120.400 0.112 0.000 2.183 907 D HA -0.064 4.577 4.640 0.001 0.000 0.203 907 D C 2.270 178.674 176.300 0.173 0.000 0.969 907 D CA 1.164 55.263 54.000 0.165 0.000 0.842 907 D CB -0.063 40.919 40.800 0.302 0.000 0.957 907 D HN 0.308 nan 8.370 nan 0.000 0.484 908 M N -0.478 119.229 119.600 0.178 0.000 2.175 908 M HA -0.125 4.356 4.480 0.001 0.000 0.264 908 M C 2.129 178.535 176.300 0.177 0.000 1.063 908 M CA 0.935 56.336 55.300 0.170 0.000 1.119 908 M CB -1.252 31.436 32.600 0.146 0.000 1.377 908 M HN 0.113 nan 8.290 nan 0.000 0.415 909 Y N 1.197 121.541 120.300 0.074 0.000 2.181 909 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 909 Y C 2.530 178.482 175.900 0.087 0.000 1.146 909 Y CA 2.063 60.199 58.100 0.060 0.000 1.164 909 Y CB -0.111 38.353 38.460 0.006 0.000 0.982 909 Y HN 0.202 nan 8.280 nan 0.000 0.515 910 S N 0.547 116.432 115.700 0.309 0.000 2.359 910 S HA -0.226 4.245 4.470 0.001 0.000 0.224 910 S C 1.864 176.578 174.600 0.190 0.000 1.035 910 S CA 1.416 59.782 58.200 0.277 0.000 1.018 910 S CB -0.883 62.437 63.200 0.200 0.000 0.876 910 S HN 0.472 nan 8.310 nan 0.000 0.448 911 L N 2.291 123.604 121.223 0.150 0.000 2.089 911 L HA -0.103 4.238 4.340 0.001 0.000 0.213 911 L C 2.199 179.205 176.870 0.226 0.000 1.079 911 L CA 2.090 57.040 54.840 0.183 0.000 0.758 911 L CB -1.376 40.793 42.059 0.184 0.000 0.891 911 L HN 0.316 nan 8.230 nan 0.000 0.433 912 G N -0.193 108.682 108.800 0.126 0.000 2.459 912 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 912 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 912 G C 1.535 176.471 174.900 0.060 0.000 1.183 912 G CA 0.983 46.127 45.100 0.074 0.000 0.776 912 G HN 0.378 nan 8.290 nan 0.000 0.552 913 I N 1.102 121.664 120.570 -0.013 0.000 2.163 913 I HA -0.129 4.042 4.170 0.001 0.000 0.243 913 I C 2.861 179.117 176.117 0.232 0.000 1.085 913 I CA 0.990 62.319 61.300 0.049 0.000 1.347 913 I CB -1.048 36.971 38.000 0.031 0.000 1.044 913 I HN 0.191 nan 8.210 nan 0.000 0.408 914 I N 0.158 120.907 120.570 0.297 0.000 2.127 914 I HA -0.356 3.815 4.170 0.001 0.000 0.241 914 I C 2.566 178.788 176.117 0.176 0.000 1.075 914 I CA 1.520 62.978 61.300 0.264 0.000 1.334 914 I CB -0.514 37.593 38.000 0.178 0.000 1.040 914 I HN 0.080 nan 8.210 nan 0.000 0.405 915 F N 0.928 120.864 119.950 -0.024 0.000 2.269 915 F HA -0.257 4.271 4.527 0.001 0.000 0.301 915 F C 2.115 177.760 175.800 -0.259 0.000 1.082 915 F CA 1.075 58.927 58.000 -0.246 0.000 1.360 915 F CB -0.567 38.126 39.000 -0.511 0.000 1.041 915 F HN 0.010 nan 8.300 nan 0.000 0.512 916 F N 1.169 120.978 119.950 -0.236 0.000 2.186 916 F HA -0.094 4.434 4.527 0.001 0.000 0.299 916 F C 2.210 177.830 175.800 -0.300 0.000 1.090 916 F CA 1.707 59.516 58.000 -0.318 0.000 1.307 916 F CB -0.512 38.356 39.000 -0.220 0.000 1.019 916 F HN 0.010 nan 8.300 nan 0.000 0.489 917 E N -0.389 119.673 120.200 -0.231 0.000 2.208 917 E HA -0.171 4.180 4.350 0.001 0.000 0.193 917 E C 2.145 178.449 176.600 -0.493 0.000 0.988 917 E CA 1.065 57.277 56.400 -0.314 0.000 0.828 917 E CB -0.159 29.548 29.700 0.012 0.000 0.763 917 E HN 0.482 nan 8.360 nan 0.000 0.478 918 M N 0.245 119.557 119.600 -0.480 0.000 2.319 918 M HA -0.030 4.450 4.480 0.001 0.000 0.265 918 M C 2.296 178.092 176.300 -0.839 0.000 1.068 918 M CA 1.126 56.106 55.300 -0.533 0.000 1.118 918 M CB 0.031 32.408 32.600 -0.371 0.000 1.395 918 M HN 0.212 nan 8.290 nan 0.000 0.435 919 I N -4.357 115.588 120.570 -1.041 0.000 3.790 919 I HA 0.113 4.283 4.170 0.001 0.000 0.305 919 I C 0.244 175.958 176.117 -0.672 0.000 1.253 919 I CA -0.178 60.487 61.300 -1.058 0.000 1.355 919 I CB 0.172 37.431 38.000 -1.234 0.000 1.137 919 I HN -0.062 nan 8.210 nan 0.000 0.435 920 Y N 6.079 125.804 120.300 -0.959 0.000 2.369 920 Y HA 0.581 5.132 4.550 0.001 0.000 0.337 920 Y C -2.447 172.864 175.900 -0.981 0.000 0.961 920 Y CA -3.149 54.418 58.100 -0.887 0.000 1.186 920 Y CB 0.826 38.503 38.460 -1.306 0.000 1.139 920 Y HN -0.005 nan 8.280 nan 0.000 0.494 921 P HA 0.138 nan 4.420 nan 0.000 0.272 921 P C -1.260 175.539 177.300 -0.834 0.000 1.240 921 P CA 0.309 62.915 63.100 -0.823 0.000 0.791 921 P CB 1.218 32.609 31.700 -0.514 0.000 0.978 922 F N -0.558 119.278 119.950 -0.189 0.000 2.556 922 F HA 0.167 4.695 4.527 0.001 0.000 0.314 922 F C 1.652 177.418 175.800 -0.058 0.000 1.106 922 F CA -0.640 57.318 58.000 -0.071 0.000 0.911 922 F CB 2.242 41.257 39.000 0.025 0.000 1.190 922 F HN 0.267 nan 8.300 nan 0.000 0.448 923 S N -0.170 115.638 115.700 0.180 0.000 2.456 923 S HA 0.102 4.573 4.470 0.001 0.000 0.224 923 S C 0.461 175.098 174.600 0.062 0.000 1.035 923 S CA 0.661 58.908 58.200 0.079 0.000 0.940 923 S CB 0.013 63.245 63.200 0.053 0.000 0.799 923 S HN 0.729 nan 8.310 nan 0.000 0.508 924 T N -3.271 111.319 114.554 0.060 0.000 2.894 924 T HA 0.671 5.022 4.350 0.001 0.000 0.309 924 T C 1.133 175.813 174.700 -0.032 0.000 1.208 924 T CA -0.273 61.833 62.100 0.011 0.000 1.016 924 T CB 1.095 69.962 68.868 -0.002 0.000 1.192 924 T HN 0.083 nan 8.240 nan 0.000 0.491 925 G N 0.788 109.562 108.800 -0.044 0.000 2.476 925 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 925 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 925 G C 1.222 176.051 174.900 -0.118 0.000 1.164 925 G CA 0.955 46.008 45.100 -0.078 0.000 0.768 925 G HN 0.736 nan 8.290 nan 0.000 0.560 926 M N 0.191 119.739 119.600 -0.088 0.000 2.476 926 M HA 0.089 4.570 4.480 0.001 0.000 0.262 926 M C 2.246 178.473 176.300 -0.121 0.000 1.079 926 M CA 1.009 56.253 55.300 -0.093 0.000 1.104 926 M CB 0.022 32.587 32.600 -0.059 0.000 1.409 926 M HN 0.466 nan 8.290 nan 0.000 0.467 927 E N 0.978 121.101 120.200 -0.128 0.000 2.028 927 E HA -0.248 4.103 4.350 0.001 0.000 0.191 927 E C 2.101 178.514 176.600 -0.310 0.000 0.988 927 E CA 1.228 57.551 56.400 -0.128 0.000 0.799 927 E CB -0.010 29.668 29.700 -0.037 0.000 0.755 927 E HN 0.435 nan 8.360 nan 0.000 0.447 928 R N 0.394 120.535 120.500 -0.598 0.000 2.080 928 R HA -0.128 4.213 4.340 0.001 0.000 0.236 928 R C 2.215 178.227 176.300 -0.480 0.000 1.137 928 R CA 1.798 57.267 56.100 -1.052 0.000 0.943 928 R CB -0.363 29.274 30.300 -1.106 0.000 0.846 928 R HN 0.161 nan 8.270 nan 0.000 0.431 929 V N 1.924 121.662 119.914 -0.293 0.000 2.982 929 V HA -0.178 3.943 4.120 0.001 0.000 0.265 929 V C 1.282 177.280 176.094 -0.161 0.000 1.122 929 V CA 1.631 63.820 62.300 -0.185 0.000 1.143 929 V CB -0.656 31.091 31.823 -0.126 0.000 0.726 929 V HN 0.431 nan 8.190 nan 0.000 0.507 930 N N -0.535 118.063 118.700 -0.169 0.000 2.510 930 N HA 0.242 4.983 4.740 0.001 0.000 0.186 930 N C 1.731 177.158 175.510 -0.138 0.000 1.051 930 N CA 0.501 53.475 53.050 -0.127 0.000 0.877 930 N CB 0.216 38.647 38.487 -0.093 0.000 1.183 930 N HN 0.352 nan 8.380 nan 0.000 0.443 931 I N 1.382 121.861 120.570 -0.152 0.000 2.226 931 I HA -0.203 3.967 4.170 0.001 0.000 0.245 931 I C 1.914 177.906 176.117 -0.208 0.000 1.100 931 I CA 1.017 62.239 61.300 -0.129 0.000 1.374 931 I CB -0.166 37.838 38.000 0.008 0.000 1.057 931 I HN 0.040 nan 8.210 nan 0.000 0.413 932 L N 0.358 121.464 121.223 -0.195 0.000 2.093 932 L HA -0.179 4.162 4.340 0.001 0.000 0.208 932 L C 2.466 179.203 176.870 -0.222 0.000 1.085 932 L CA 1.323 56.028 54.840 -0.224 0.000 0.755 932 L CB -0.501 41.454 42.059 -0.174 0.000 0.904 932 L HN 0.179 nan 8.230 nan 0.000 0.435 933 K N -0.280 120.015 120.400 -0.174 0.000 2.211 933 K HA -0.119 4.202 4.320 0.001 0.000 0.203 933 K C 1.999 178.516 176.600 -0.138 0.000 1.050 933 K CA 0.667 56.873 56.287 -0.135 0.000 0.945 933 K CB 0.054 32.490 32.500 -0.107 0.000 0.732 933 K HN 0.042 nan 8.250 nan 0.000 0.451 934 K N 0.849 121.146 120.400 -0.172 0.000 2.432 934 K HA 0.030 4.351 4.320 0.001 0.000 0.196 934 K C 1.747 178.196 176.600 -0.252 0.000 1.038 934 K CA 0.612 56.793 56.287 -0.176 0.000 0.986 934 K CB 0.173 32.572 32.500 -0.169 0.000 0.782 934 K HN 0.185 nan 8.250 nan 0.000 0.485 935 L N -0.490 120.532 121.223 -0.336 0.000 2.298 935 L HA 0.036 4.377 4.340 0.001 0.000 0.209 935 L C 1.882 178.607 176.870 -0.242 0.000 1.084 935 L CA 0.552 55.109 54.840 -0.472 0.000 0.816 935 L CB 0.081 41.714 42.059 -0.710 0.000 0.967 935 L HN -0.029 nan 8.230 nan 0.000 0.460 936 R N -0.400 120.023 120.500 -0.129 0.000 2.317 936 R HA 0.060 4.401 4.340 0.001 0.000 0.208 936 R C 0.949 177.312 176.300 0.106 0.000 0.914 936 R CA 0.001 56.116 56.100 0.026 0.000 1.060 936 R CB 0.193 30.489 30.300 -0.007 0.000 1.015 936 R HN 0.288 nan 8.270 nan 0.000 0.498 937 S N -0.633 115.083 115.700 0.027 0.000 2.600 937 S HA 0.049 4.520 4.470 0.001 0.000 0.265 937 S C 1.555 176.172 174.600 0.029 0.000 1.325 937 S CA -0.829 57.389 58.200 0.030 0.000 1.002 937 S CB 1.461 64.635 63.200 -0.044 0.000 0.921 937 S HN -0.112 nan 8.310 nan 0.000 0.554 938 V N 1.730 121.614 119.914 -0.050 0.000 2.688 938 V HA -0.156 3.965 4.120 0.001 0.000 0.256 938 V C 2.468 178.417 176.094 -0.240 0.000 1.084 938 V CA 2.130 64.268 62.300 -0.270 0.000 1.103 938 V CB -1.593 30.131 31.823 -0.165 0.000 0.688 938 V HN 0.933 nan 8.190 nan 0.000 0.480 939 S N -0.826 114.797 115.700 -0.128 0.000 2.436 939 S HA 0.144 4.615 4.470 0.001 0.000 0.228 939 S C 1.030 175.576 174.600 -0.089 0.000 1.014 939 S CA 0.432 58.575 58.200 -0.095 0.000 0.950 939 S CB -0.249 62.909 63.200 -0.070 0.000 0.784 939 S HN 0.525 nan 8.310 nan 0.000 0.504 940 I N 1.876 122.380 120.570 -0.110 0.000 7.154 940 I HA -0.216 3.954 4.170 0.001 0.000 0.126 940 I C -0.539 175.472 176.117 -0.176 0.000 1.808 940 I CA 0.224 61.434 61.300 -0.150 0.000 2.123 940 I CB -1.305 36.660 38.000 -0.059 0.000 3.552 940 I HN 0.353 nan 8.210 nan 0.000 0.195 941 E N 2.739 122.810 120.200 -0.215 0.000 2.200 941 E HA 0.502 4.853 4.350 0.001 0.000 0.283 941 E C -0.457 175.958 176.600 -0.308 0.000 1.015 941 E CA -0.590 55.722 56.400 -0.147 0.000 0.819 941 E CB 1.060 30.701 29.700 -0.099 0.000 1.081 941 E HN 0.164 nan 8.360 nan 0.000 0.397 942 F N 3.835 123.657 119.950 -0.213 0.000 2.385 942 F HA 0.239 4.767 4.527 0.001 0.000 0.336 942 F C -1.453 174.231 175.800 -0.193 0.000 1.100 942 F CA -2.156 55.651 58.000 -0.322 0.000 1.116 942 F CB 0.628 39.454 39.000 -0.291 0.000 1.166 942 F HN 0.301 nan 8.300 nan 0.000 0.511 943 P HA -0.062 nan 4.420 nan 0.000 0.267 943 P C -2.113 175.269 177.300 0.137 0.000 1.195 943 P CA -0.825 62.279 63.100 0.007 0.000 0.773 943 P CB 0.233 31.890 31.700 -0.072 0.000 0.837 944 P HA -0.164 nan 4.420 nan 0.000 0.220 944 P C 0.549 177.948 177.300 0.165 0.000 1.148 944 P CA 1.502 64.680 63.100 0.130 0.000 0.803 944 P CB -0.050 31.705 31.700 0.093 0.000 0.782 945 D N -1.559 118.975 120.400 0.224 0.000 2.358 945 D HA -0.028 4.613 4.640 0.001 0.000 0.224 945 D C -0.040 176.461 176.300 0.335 0.000 1.123 945 D CA -0.911 53.231 54.000 0.236 0.000 0.833 945 D CB -1.280 39.656 40.800 0.226 0.000 0.946 945 D HN 0.042 nan 8.370 nan 0.000 0.505 946 F N 2.736 122.788 119.950 0.169 0.000 2.541 946 F HA 0.129 4.656 4.527 0.002 0.000 0.347 946 F C 0.472 176.318 175.800 0.077 0.000 1.242 946 F CA -1.479 56.620 58.000 0.165 0.000 1.123 946 F CB -0.126 38.950 39.000 0.127 0.000 1.354 946 F HN -0.180 nan 8.300 nan 0.000 0.621 947 D N 5.466 125.746 120.400 -0.199 0.000 2.503 947 D HA -0.137 4.504 4.640 0.001 0.000 0.280 947 D C 0.872 176.893 176.300 -0.466 0.000 1.405 947 D CA 0.448 54.294 54.000 -0.257 0.000 1.049 947 D CB 0.374 41.062 40.800 -0.187 0.000 1.127 947 D HN 0.584 nan 8.370 nan 0.000 0.551 948 D N 3.441 123.650 120.400 -0.318 0.000 2.123 948 D HA -0.144 4.497 4.640 0.001 0.000 0.200 948 D C 1.443 177.618 176.300 -0.208 0.000 0.976 948 D CA 0.524 54.346 54.000 -0.296 0.000 0.831 948 D CB 0.229 40.939 40.800 -0.150 0.000 0.974 948 D HN 0.466 nan 8.370 nan 0.000 0.469 949 N N 1.399 120.012 118.700 -0.144 0.000 2.025 949 N HA -0.160 4.581 4.740 0.001 0.000 0.194 949 N C 1.741 177.195 175.510 -0.092 0.000 1.044 949 N CA 0.768 53.760 53.050 -0.097 0.000 0.851 949 N CB -0.280 38.165 38.487 -0.070 0.000 1.036 949 N HN 0.224 nan 8.380 nan 0.000 0.422 950 K N 0.504 120.841 120.400 -0.106 0.000 2.360 950 K HA -0.023 4.298 4.320 0.001 0.000 0.201 950 K C 0.319 176.880 176.600 -0.065 0.000 1.046 950 K CA 0.886 57.129 56.287 -0.074 0.000 0.945 950 K CB 0.119 32.571 32.500 -0.080 0.000 0.750 950 K HN 0.195 nan 8.250 nan 0.000 0.464 951 M N 0.720 120.227 119.600 -0.155 0.000 3.402 951 M HA 0.133 4.614 4.480 0.001 0.000 0.372 951 M C 0.357 176.601 176.300 -0.094 0.000 1.610 951 M CA -0.242 54.985 55.300 -0.122 0.000 0.650 951 M CB 1.336 33.748 32.600 -0.312 0.000 1.421 951 M HN -0.070 nan 8.290 nan 0.000 0.493 952 K N 1.235 121.611 120.400 -0.040 0.000 1.984 952 K HA -0.102 4.218 4.320 0.001 0.000 0.209 952 K C 1.837 178.446 176.600 0.016 0.000 1.046 952 K CA 1.729 57.990 56.287 -0.043 0.000 0.934 952 K CB 0.106 32.576 32.500 -0.051 0.000 0.717 952 K HN 0.354 nan 8.250 nan 0.000 0.438 953 V N 2.695 122.662 119.914 0.088 0.000 2.255 953 V HA -0.256 3.864 4.120 0.001 0.000 0.247 953 V C 2.307 178.604 176.094 0.339 0.000 1.051 953 V CA 2.530 64.936 62.300 0.176 0.000 1.018 953 V CB -0.575 31.400 31.823 0.253 0.000 0.641 953 V HN 0.594 nan 8.190 nan 0.000 0.445 954 E N 0.588 121.049 120.200 0.436 0.000 2.160 954 E HA -0.338 4.013 4.350 0.001 0.000 0.195 954 E C 2.194 178.978 176.600 0.307 0.000 0.991 954 E CA 1.989 58.642 56.400 0.421 0.000 0.810 954 E CB -0.605 29.191 29.700 0.161 0.000 0.742 954 E HN 0.754 nan 8.360 nan 0.000 0.466 955 K N 1.691 122.230 120.400 0.233 0.000 2.097 955 K HA -0.152 4.169 4.320 0.001 0.000 0.205 955 K C 2.364 179.011 176.600 0.077 0.000 1.050 955 K CA 1.441 57.817 56.287 0.149 0.000 0.938 955 K CB -0.014 32.536 32.500 0.083 0.000 0.718 955 K HN 0.063 nan 8.250 nan 0.000 0.442 956 K N 0.920 121.373 120.400 0.088 0.000 2.026 956 K HA -0.136 4.185 4.320 0.001 0.000 0.208 956 K C 2.022 178.764 176.600 0.237 0.000 1.048 956 K CA 1.603 57.939 56.287 0.083 0.000 0.929 956 K CB -0.156 32.312 32.500 -0.054 0.000 0.713 956 K HN 0.148 nan 8.250 nan 0.000 0.439 957 I N 1.179 121.961 120.570 0.354 0.000 2.163 957 I HA -0.298 3.873 4.170 0.001 0.000 0.243 957 I C 2.313 178.642 176.117 0.353 0.000 1.085 957 I CA 1.305 62.878 61.300 0.455 0.000 1.347 957 I CB -0.230 38.095 38.000 0.542 0.000 1.044 957 I HN 0.220 nan 8.210 nan 0.000 0.408 958 I N 0.217 120.985 120.570 0.330 0.000 2.394 958 I HA -0.267 3.904 4.170 0.001 0.000 0.251 958 I C 2.703 178.965 176.117 0.243 0.000 1.136 958 I CA 0.939 62.409 61.300 0.284 0.000 1.425 958 I CB -0.312 37.882 38.000 0.324 0.000 1.079 958 I HN 0.191 nan 8.210 nan 0.000 0.425 959 R N 1.586 122.261 120.500 0.291 0.000 2.075 959 R HA -0.078 4.262 4.340 0.001 0.000 0.232 959 R C 2.070 178.484 176.300 0.191 0.000 1.126 959 R CA 1.596 57.852 56.100 0.261 0.000 0.963 959 R CB -0.720 29.719 30.300 0.231 0.000 0.858 959 R HN 0.267 nan 8.270 nan 0.000 0.435 960 L N -0.069 121.282 121.223 0.213 0.000 2.083 960 L HA -0.123 4.218 4.340 0.001 0.000 0.209 960 L C 2.220 179.194 176.870 0.173 0.000 1.083 960 L CA 1.086 56.049 54.840 0.205 0.000 0.752 960 L CB -0.347 41.872 42.059 0.266 0.000 0.899 960 L HN 0.203 nan 8.230 nan 0.000 0.433 961 L N -0.058 121.260 121.223 0.159 0.000 2.109 961 L HA -0.108 4.233 4.340 0.001 0.000 0.207 961 L C 2.004 178.870 176.870 -0.006 0.000 1.086 961 L CA 0.887 55.792 54.840 0.107 0.000 0.760 961 L CB -0.209 41.925 42.059 0.126 0.000 0.910 961 L HN 0.332 nan 8.230 nan 0.000 0.437 962 I N -3.444 117.057 120.570 -0.115 0.000 3.858 962 I HA 0.152 4.323 4.170 0.001 0.000 0.325 962 I C 0.322 176.531 176.117 0.153 0.000 1.403 962 I CA -0.374 60.703 61.300 -0.372 0.000 1.169 962 I CB -0.447 37.197 38.000 -0.592 0.000 1.077 962 I HN 0.033 nan 8.210 nan 0.000 0.403 963 D N 1.744 122.281 120.400 0.228 0.000 2.399 963 D HA -0.042 4.598 4.640 0.001 0.000 0.241 963 D C 0.642 177.163 176.300 0.368 0.000 1.133 963 D CA 0.178 54.354 54.000 0.292 0.000 0.890 963 D CB 0.843 41.763 40.800 0.201 0.000 1.201 963 D HN 0.298 nan 8.370 nan 0.000 0.432 964 H N 0.782 119.929 119.070 0.129 0.000 2.555 964 H HA 0.046 4.603 4.556 0.001 0.000 0.269 964 H C -0.271 175.087 175.328 0.051 0.000 0.988 964 H CA 0.368 56.462 56.048 0.077 0.000 1.178 964 H CB 0.166 29.951 29.762 0.038 0.000 1.373 964 H HN 0.222 nan 8.280 nan 0.000 0.588 965 D N 0.530 121.036 120.400 0.177 0.000 2.460 965 D HA 0.086 4.727 4.640 0.001 0.000 0.232 965 D C -1.666 174.695 176.300 0.103 0.000 1.079 965 D CA -2.659 51.408 54.000 0.112 0.000 0.864 965 D CB 1.521 42.378 40.800 0.095 0.000 1.048 965 D HN 0.015 nan 8.370 nan 0.000 0.523 966 P HA -0.203 nan 4.420 nan 0.000 0.217 966 P C 0.815 178.158 177.300 0.072 0.000 1.151 966 P CA 0.908 64.056 63.100 0.080 0.000 0.849 966 P CB 0.382 32.117 31.700 0.059 0.000 0.787 967 N N 0.318 119.055 118.700 0.062 0.000 2.430 967 N HA -0.126 4.615 4.740 0.001 0.000 0.186 967 N C 1.248 176.795 175.510 0.062 0.000 1.032 967 N CA 1.077 54.158 53.050 0.052 0.000 0.893 967 N CB -0.210 38.303 38.487 0.044 0.000 0.957 967 N HN 0.436 nan 8.380 nan 0.000 0.442 968 K N 0.255 120.703 120.400 0.080 0.000 2.358 968 K HA 0.166 4.487 4.320 0.001 0.000 0.197 968 K C 0.194 176.859 176.600 0.107 0.000 1.025 968 K CA -0.186 56.155 56.287 0.091 0.000 1.104 968 K CB 0.637 33.196 32.500 0.098 0.000 0.855 968 K HN -0.083 nan 8.250 nan 0.000 0.531 969 R N 2.640 123.203 120.500 0.105 0.000 2.221 969 R HA 0.148 4.489 4.340 0.001 0.000 0.327 969 R C -2.430 173.924 176.300 0.091 0.000 1.033 969 R CA -1.973 54.196 56.100 0.116 0.000 0.887 969 R CB 0.626 31.002 30.300 0.127 0.000 1.057 969 R HN -0.021 nan 8.270 nan 0.000 0.455 970 P HA 0.055 nan 4.420 nan 0.000 0.271 970 P C -0.213 177.117 177.300 0.050 0.000 1.218 970 P CA -0.215 62.917 63.100 0.054 0.000 0.780 970 P CB 0.997 32.720 31.700 0.039 0.000 0.901 971 G N 0.882 109.698 108.800 0.027 0.000 2.537 971 G HA2 0.352 4.313 3.960 0.001 0.000 0.273 971 G HA3 0.352 4.313 3.960 0.001 0.000 0.273 971 G C 1.206 176.127 174.900 0.035 0.000 1.189 971 G CA -0.044 45.082 45.100 0.043 0.000 0.881 971 G HN 0.502 nan 8.290 nan 0.000 0.535 972 A N 0.737 123.602 122.820 0.075 0.000 1.908 972 A HA -0.113 4.208 4.320 0.001 0.000 0.218 972 A C 2.383 179.951 177.584 -0.026 0.000 1.181 972 A CA 2.071 54.112 52.037 0.008 0.000 0.627 972 A CB -0.384 18.623 19.000 0.012 0.000 0.818 972 A HN 0.578 nan 8.150 nan 0.000 0.445 973 R N -0.342 120.161 120.500 0.005 0.000 2.092 973 R HA -0.068 4.272 4.340 0.001 0.000 0.231 973 R C 2.133 178.406 176.300 -0.044 0.000 1.119 973 R CA 2.288 58.382 56.100 -0.010 0.000 0.970 973 R CB -1.132 29.176 30.300 0.013 0.000 0.864 973 R HN 0.501 nan 8.270 nan 0.000 0.440 974 T N 0.977 115.499 114.554 -0.052 0.000 2.708 974 T HA -0.098 4.253 4.350 0.001 0.000 0.266 974 T C 1.714 176.307 174.700 -0.178 0.000 1.037 974 T CA 1.497 63.537 62.100 -0.100 0.000 1.146 974 T CB -0.182 68.633 68.868 -0.088 0.000 0.865 974 T HN 0.144 nan 8.240 nan 0.000 0.435 975 L N 0.308 121.435 121.223 -0.160 0.000 2.056 975 L HA -0.001 4.340 4.340 0.001 0.000 0.207 975 L C 2.529 179.304 176.870 -0.158 0.000 1.078 975 L CA 1.027 55.748 54.840 -0.197 0.000 0.749 975 L CB -0.632 41.380 42.059 -0.078 0.000 0.901 975 L HN 0.257 nan 8.230 nan 0.000 0.433 976 L N -0.287 120.867 121.223 -0.114 0.000 2.046 976 L HA -0.229 4.112 4.340 0.001 0.000 0.208 976 L C 1.693 178.514 176.870 -0.083 0.000 1.077 976 L CA 1.648 56.438 54.840 -0.082 0.000 0.747 976 L CB -0.479 41.546 42.059 -0.057 0.000 0.896 976 L HN 0.400 nan 8.230 nan 0.000 0.432 977 N N -1.088 117.553 118.700 -0.098 0.000 2.336 977 N HA -0.066 4.675 4.740 0.001 0.000 0.189 977 N C 1.876 177.299 175.510 -0.144 0.000 1.113 977 N CA 0.518 53.514 53.050 -0.091 0.000 0.858 977 N CB 0.292 38.740 38.487 -0.065 0.000 0.970 977 N HN 0.301 nan 8.380 nan 0.000 0.471 978 S N 0.215 115.764 115.700 -0.253 0.000 2.343 978 S HA -0.026 4.445 4.470 0.001 0.000 0.219 978 S C 1.771 176.197 174.600 -0.289 0.000 1.033 978 S CA 1.480 59.404 58.200 -0.460 0.000 1.014 978 S CB -0.474 62.151 63.200 -0.958 0.000 0.915 978 S HN 0.368 nan 8.310 nan 0.000 0.435 979 G N -1.044 107.660 108.800 -0.160 0.000 2.192 979 G HA2 -0.144 3.817 3.960 0.001 0.000 0.193 979 G HA3 -0.144 3.817 3.960 0.001 0.000 0.193 979 G C 0.393 175.415 174.900 0.204 0.000 0.999 979 G CA 0.248 45.365 45.100 0.027 0.000 0.659 979 G HN 0.434 nan 8.290 nan 0.000 0.503 980 W N 0.266 121.566 121.300 0.000 0.000 2.658 980 W HA 0.602 5.263 4.660 0.002 0.000 0.263 980 W C 1.108 177.573 176.519 -0.090 0.000 1.274 980 W CA -0.515 56.830 57.345 -0.001 0.000 1.343 980 W CB -0.672 28.833 29.460 0.076 0.000 1.106 980 W HN 0.196 nan 8.180 nan 0.000 0.615 981 L N 1.675 122.951 121.223 0.089 0.000 2.426 981 L HA 0.194 4.535 4.340 0.001 0.000 0.271 981 L C -1.288 175.404 176.870 -0.296 0.000 1.169 981 L CA -1.176 53.567 54.840 -0.162 0.000 0.836 981 L CB -0.520 41.529 42.059 -0.017 0.000 1.112 981 L HN -0.344 nan 8.230 nan 0.000 0.465 982 P HA 0.052 nan 4.420 nan 0.000 0.278 982 P C -1.093 176.084 177.300 -0.205 0.000 1.270 982 P CA -0.345 62.494 63.100 -0.434 0.000 0.800 982 P CB 0.446 31.756 31.700 -0.651 0.000 1.142 983 V N -0.210 119.624 119.914 -0.134 0.000 2.732 983 V HA 0.213 4.333 4.120 0.001 0.000 0.310 983 V C 0.017 176.096 176.094 -0.025 0.000 1.053 983 V CA -0.948 61.312 62.300 -0.066 0.000 0.957 983 V CB 1.234 33.022 31.823 -0.059 0.000 1.018 983 V HN 0.331 nan 8.190 nan 0.000 0.452 984 K N 4.220 124.623 120.400 0.005 0.000 2.530 984 K HA 0.008 4.329 4.320 0.001 0.000 0.280 984 K C 0.004 176.639 176.600 0.058 0.000 1.004 984 K CA 0.193 56.509 56.287 0.047 0.000 1.071 984 K CB -0.025 32.503 32.500 0.046 0.000 0.876 984 K HN 0.724 nan 8.250 nan 0.000 0.487 985 H N 3.241 122.314 119.070 0.006 0.000 2.652 985 H HA -0.044 4.513 4.556 0.001 0.000 0.349 985 H C 1.107 176.439 175.328 0.008 0.000 1.099 985 H CA 0.451 56.500 56.048 0.003 0.000 1.417 985 H CB 1.153 30.920 29.762 0.009 0.000 1.457 985 H HN 0.684 nan 8.280 nan 0.000 0.568 986 Q N 2.815 122.556 119.800 -0.098 0.000 2.181 986 Q HA -0.194 4.147 4.340 0.001 0.000 0.205 986 Q C 0.658 176.767 176.000 0.180 0.000 0.980 986 Q CA 2.028 57.847 55.803 0.026 0.000 0.862 986 Q CB -0.013 28.686 28.738 -0.065 0.000 0.905 986 Q HN 0.586 nan 8.270 nan 0.000 0.429 987 D N 1.009 121.678 120.400 0.447 0.000 2.182 987 D HA -0.157 4.483 4.640 0.001 0.000 0.201 987 D C 1.646 178.023 176.300 0.128 0.000 0.986 987 D CA 1.335 55.469 54.000 0.223 0.000 0.847 987 D CB -0.038 40.816 40.800 0.091 0.000 0.942 987 D HN 0.482 nan 8.370 nan 0.000 0.467 988 E N -0.306 119.986 120.200 0.152 0.000 2.047 988 E HA -0.114 4.237 4.350 0.001 0.000 0.191 988 E C 1.908 178.557 176.600 0.082 0.000 0.987 988 E CA 0.634 57.094 56.400 0.100 0.000 0.799 988 E CB 0.231 29.998 29.700 0.113 0.000 0.752 988 E HN 0.056 nan 8.360 nan 0.000 0.449 989 V N 1.025 120.985 119.914 0.078 0.000 2.667 989 V HA -0.181 3.940 4.120 0.001 0.000 0.252 989 V C 2.059 178.180 176.094 0.044 0.000 1.065 989 V CA 1.141 63.473 62.300 0.052 0.000 1.083 989 V CB -0.221 31.624 31.823 0.037 0.000 0.692 989 V HN 0.314 nan 8.190 nan 0.000 0.468 990 I N -0.228 120.372 120.570 0.052 0.000 2.716 990 I HA -0.091 4.080 4.170 0.001 0.000 0.259 990 I C 2.398 178.538 176.117 0.038 0.000 1.172 990 I CA 0.813 62.138 61.300 0.041 0.000 1.478 990 I CB -0.133 37.894 38.000 0.045 0.000 1.104 990 I HN 0.198 nan 8.210 nan 0.000 0.439 991 K N 1.489 121.916 120.400 0.045 0.000 2.217 991 K HA -0.121 4.200 4.320 0.001 0.000 0.202 991 K C 1.801 178.424 176.600 0.038 0.000 1.051 991 K CA 1.284 57.595 56.287 0.040 0.000 0.952 991 K CB 0.009 32.535 32.500 0.044 0.000 0.736 991 K HN 0.180 nan 8.250 nan 0.000 0.453 992 E N -1.057 119.168 120.200 0.041 0.000 2.418 992 E HA -0.046 4.305 4.350 0.001 0.000 0.197 992 E C 1.265 177.878 176.600 0.022 0.000 1.026 992 E CA 0.670 57.090 56.400 0.034 0.000 0.862 992 E CB 0.157 29.879 29.700 0.036 0.000 0.799 992 E HN 0.441 nan 8.360 nan 0.000 0.518 993 A N -0.024 122.809 122.820 0.022 0.000 1.942 993 A HA 0.079 4.400 4.320 0.001 0.000 0.209 993 A C 1.874 179.468 177.584 0.016 0.000 1.214 993 A CA 0.075 52.122 52.037 0.016 0.000 0.686 993 A CB -0.141 18.869 19.000 0.016 0.000 0.871 993 A HN 0.078 nan 8.150 nan 0.000 0.460 994 L N -0.221 121.013 121.223 0.020 0.000 1.938 994 L HA -0.080 4.261 4.340 0.001 0.000 0.212 994 L C 1.346 178.227 176.870 0.018 0.000 1.085 994 L CA 0.972 55.823 54.840 0.018 0.000 0.760 994 L CB -0.419 41.653 42.059 0.021 0.000 0.888 994 L HN 0.082 nan 8.230 nan 0.000 0.433 995 K N 1.039 121.452 120.400 0.022 0.000 2.914 995 K HA 0.043 4.364 4.320 0.001 0.000 0.246 995 K C 0.384 176.995 176.600 0.018 0.000 0.949 995 K CA 0.097 56.397 56.287 0.022 0.000 1.136 995 K CB -0.564 31.954 32.500 0.029 0.000 0.976 995 K HN 0.181 nan 8.250 nan 0.000 0.473 996 S N 0.000 115.708 115.700 0.014 0.000 2.498 996 S HA 0.000 4.471 4.470 0.001 0.000 0.327 996 S CA 0.000 58.204 58.200 0.007 0.000 1.107 996 S CB 0.000 63.203 63.200 0.005 0.000 0.593 996 S HN 0.000 nan 8.310 nan 0.000 0.517