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 1zxe_1_B DATA FIRST_RESID 592 DATA SEQUENCE SLRYASDFEE IAVLGQGAFG QVVKARNALD SRYYAIKKIR HTEEKLSTIL DATA SEQUENCE SEVXLLASLN HQYVVRYYAA WLEXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRRNX XXXXXXXXXK STLFIQXEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRNLKPXNI DATA SEQUENCE FIDESRNVKI GDFGLAKNVX XXXXXXXXXX XXXXXXXXXX XXXXGTAXYV DATA SEQUENCE ATEVLXXXGH YNEKIDXYSL GIIFFEXIYP FSTGXERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKX KVEKKIIRLL IDHDPNKRPG ARTLLNSGWL PVK 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 0.000 174.601 174.600 0.002 0.000 1.055 592 S CA 0.000 58.206 58.200 0.009 0.000 1.107 592 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 593 L N 1.247 122.483 121.223 0.023 0.000 2.770 593 L HA 0.590 4.929 4.340 -0.001 0.000 0.229 593 L C 2.297 179.136 176.870 -0.053 0.000 1.173 593 L CA -1.105 53.738 54.840 0.006 0.000 0.871 593 L CB 0.202 42.308 42.059 0.078 0.000 1.682 593 L HN 0.915 nan 8.230 nan 0.000 0.523 594 R N -0.968 119.444 120.500 -0.145 0.000 2.075 594 R HA -0.196 4.143 4.340 -0.001 0.000 0.232 594 R C 2.173 178.444 176.300 -0.049 0.000 1.126 594 R CA 1.546 57.475 56.100 -0.284 0.000 0.963 594 R CB -0.284 29.519 30.300 -0.828 0.000 0.858 594 R HN 0.541 nan 8.270 nan 0.000 0.435 595 Y N 0.715 120.961 120.300 -0.089 0.000 2.089 595 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 595 Y C 2.152 178.107 175.900 0.091 0.000 1.139 595 Y CA 1.539 59.655 58.100 0.027 0.000 1.123 595 Y CB -0.740 37.468 38.460 -0.419 0.000 0.980 595 Y HN 0.175 nan 8.280 nan 0.000 0.493 596 A N -0.539 122.285 122.820 0.008 0.000 1.940 596 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 596 A C 2.462 179.985 177.584 -0.102 0.000 1.176 596 A CA 2.611 54.600 52.037 -0.079 0.000 0.631 596 A CB -1.284 17.721 19.000 0.008 0.000 0.814 596 A HN 0.598 nan 8.150 nan 0.000 0.446 597 S N -0.826 114.825 115.700 -0.083 0.000 2.395 597 S HA -0.061 4.409 4.470 -0.001 0.000 0.225 597 S C 1.098 175.596 174.600 -0.170 0.000 1.027 597 S CA 1.228 59.361 58.200 -0.113 0.000 0.965 597 S CB -0.227 62.908 63.200 -0.108 0.000 0.812 597 S HN 0.446 nan 8.310 nan 0.000 0.482 598 D N -0.106 120.174 120.400 -0.199 0.000 2.389 598 D HA 0.375 5.015 4.640 -0.001 0.000 0.206 598 D C -0.669 175.251 176.300 -0.633 0.000 1.055 598 D CA 0.180 53.935 54.000 -0.409 0.000 0.856 598 D CB 0.196 40.687 40.800 -0.514 0.000 0.957 598 D HN 0.371 nan 8.370 nan 0.000 0.509 599 F N 0.608 120.413 119.950 -0.242 0.000 2.546 599 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 599 F C 0.351 175.966 175.800 -0.307 0.000 1.076 599 F CA -1.119 56.729 58.000 -0.254 0.000 0.928 599 F CB 1.970 40.838 39.000 -0.221 0.000 1.189 599 F HN -0.400 nan 8.300 nan 0.000 0.465 600 E N 2.107 122.320 120.200 0.023 0.000 2.102 600 E HA 0.167 4.517 4.350 -0.001 0.000 0.263 600 E C -0.989 175.658 176.600 0.078 0.000 0.894 600 E CA -0.495 55.903 56.400 -0.003 0.000 0.746 600 E CB 0.870 30.566 29.700 -0.006 0.000 1.129 600 E HN 0.641 nan 8.360 nan 0.000 0.416 601 E N 4.253 124.484 120.200 0.051 0.000 2.299 601 E HA 0.056 4.406 4.350 -0.001 0.000 0.272 601 E C 0.543 177.209 176.600 0.109 0.000 1.043 601 E CA 0.150 56.631 56.400 0.135 0.000 0.895 601 E CB 0.697 30.497 29.700 0.167 0.000 1.011 601 E HN 0.651 nan 8.360 nan 0.000 0.432 602 I N 2.829 123.469 120.570 0.117 0.000 2.810 602 I HA 0.233 4.402 4.170 -0.001 0.000 0.262 602 I C 0.670 176.824 176.117 0.061 0.000 1.131 602 I CA 0.168 61.517 61.300 0.081 0.000 1.453 602 I CB 0.415 38.459 38.000 0.072 0.000 1.161 602 I HN 0.446 nan 8.210 nan 0.000 0.444 603 A N -0.025 122.837 122.820 0.069 0.000 2.610 603 A HA 0.638 4.957 4.320 -0.001 0.000 0.291 603 A C -1.296 176.337 177.584 0.081 0.000 1.086 603 A CA -0.401 51.674 52.037 0.064 0.000 0.677 603 A CB 1.171 20.200 19.000 0.048 0.000 1.278 603 A HN -0.182 nan 8.150 nan 0.000 0.414 604 V N 1.661 121.619 119.914 0.073 0.000 2.465 604 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 604 V C 0.786 176.926 176.094 0.076 0.000 1.045 604 V CA -0.057 62.286 62.300 0.072 0.000 0.938 604 V CB 1.109 32.967 31.823 0.057 0.000 0.986 604 V HN 0.801 nan 8.190 nan 0.000 0.467 605 L N 3.240 124.514 121.223 0.086 0.000 2.425 605 L HA 0.519 4.859 4.340 -0.001 0.000 0.215 605 L C 1.035 177.952 176.870 0.077 0.000 1.065 605 L CA 0.783 55.684 54.840 0.101 0.000 0.842 605 L CB 0.332 42.474 42.059 0.137 0.000 1.033 605 L HN 0.803 nan 8.230 nan 0.000 0.474 606 G N -1.031 107.804 108.800 0.059 0.000 2.660 606 G HA2 0.561 4.521 3.960 -0.001 0.000 0.290 606 G HA3 0.561 4.521 3.960 -0.001 0.000 0.290 606 G C -1.971 172.943 174.900 0.022 0.000 1.432 606 G CA -0.164 44.960 45.100 0.040 0.000 0.807 606 G HN -0.100 nan 8.290 nan 0.000 0.485 607 Q N -1.476 118.328 119.800 0.006 0.000 2.737 607 Q HA 0.662 5.002 4.340 -0.001 0.000 0.307 607 Q C -0.052 175.931 176.000 -0.029 0.000 0.905 607 Q CA 0.127 55.925 55.803 -0.008 0.000 0.753 607 Q CB 1.923 30.659 28.738 -0.003 0.000 1.463 607 Q HN 1.917 nan 8.270 nan 0.000 0.455 608 G N -0.081 108.691 108.800 -0.047 0.000 2.470 608 G HA2 0.320 4.280 3.960 -0.001 0.000 0.145 608 G HA3 0.320 4.280 3.960 -0.001 0.000 0.145 608 G C 0.262 175.076 174.900 -0.144 0.000 1.223 608 G CA 0.193 45.242 45.100 -0.085 0.000 1.058 608 G HN 1.038 nan 8.290 nan 0.000 0.469 609 A N -0.112 122.554 122.820 -0.256 0.000 1.941 609 A HA 0.052 4.371 4.320 -0.001 0.000 0.220 609 A C 1.735 179.006 177.584 -0.522 0.000 1.407 609 A CA 2.823 54.529 52.037 -0.551 0.000 0.766 609 A CB -0.911 17.588 19.000 -0.834 0.000 0.838 609 A HN 1.030 nan 8.150 nan 0.000 0.482 610 F N -0.736 119.216 119.950 0.004 0.000 2.684 610 F HA 0.503 5.029 4.527 -0.001 0.000 0.298 610 F C 1.188 176.964 175.800 -0.041 0.000 1.120 610 F CA 0.211 58.215 58.000 0.006 0.000 1.332 610 F CB 0.446 39.471 39.000 0.041 0.000 0.986 610 F HN 0.685 nan 8.300 nan 0.000 0.524 611 G N 0.730 109.564 108.800 0.056 0.000 2.398 611 G HA2 0.357 4.317 3.960 -0.001 0.000 0.251 611 G HA3 0.357 4.317 3.960 -0.001 0.000 0.251 611 G C -1.957 172.924 174.900 -0.030 0.000 1.277 611 G CA -0.746 44.347 45.100 -0.011 0.000 0.927 611 G HN 0.151 nan 8.290 nan 0.000 0.477 612 Q N -1.643 118.125 119.800 -0.053 0.000 2.590 612 Q HA 0.722 5.061 4.340 -0.001 0.000 0.295 612 Q C -1.885 174.095 176.000 -0.034 0.000 0.973 612 Q CA -1.044 54.742 55.803 -0.029 0.000 0.768 612 Q CB 2.322 31.055 28.738 -0.008 0.000 1.479 612 Q HN 0.784 nan 8.270 nan 0.000 0.419 613 V N 1.599 121.515 119.914 0.003 0.000 2.448 613 V HA 0.625 4.745 4.120 -0.001 0.000 0.295 613 V C -0.015 176.110 176.094 0.053 0.000 1.025 613 V CA -0.449 61.862 62.300 0.017 0.000 0.859 613 V CB 1.298 33.146 31.823 0.042 0.000 0.988 613 V HN 0.662 nan 8.190 nan 0.000 0.431 614 V N 2.243 122.197 119.914 0.067 0.000 3.155 614 V HA 0.737 4.857 4.120 -0.001 0.000 0.313 614 V C -0.600 175.573 176.094 0.131 0.000 1.162 614 V CA -1.128 61.235 62.300 0.105 0.000 1.048 614 V CB 2.086 33.989 31.823 0.133 0.000 1.092 614 V HN 0.800 nan 8.190 nan 0.000 0.447 615 K N 1.045 121.518 120.400 0.121 0.000 2.182 615 K HA 0.868 5.188 4.320 -0.001 0.000 0.262 615 K C -0.709 175.976 176.600 0.142 0.000 0.957 615 K CA -0.085 56.245 56.287 0.072 0.000 0.842 615 K CB 1.663 34.114 32.500 -0.081 0.000 1.099 615 K HN 1.451 nan 8.250 nan 0.000 0.438 616 A N 3.507 126.461 122.820 0.223 0.000 2.574 616 A HA 0.438 4.757 4.320 -0.001 0.000 0.297 616 A C -1.531 176.293 177.584 0.401 0.000 1.062 616 A CA -0.876 51.357 52.037 0.327 0.000 0.686 616 A CB 1.427 20.673 19.000 0.411 0.000 1.285 616 A HN 0.860 nan 8.150 nan 0.000 0.403 617 R N 1.657 122.313 120.500 0.260 0.000 2.368 617 R HA 0.347 4.687 4.340 -0.001 0.000 0.302 617 R C -0.743 175.544 176.300 -0.021 0.000 1.002 617 R CA -0.521 55.575 56.100 -0.008 0.000 0.929 617 R CB 0.743 30.901 30.300 -0.236 0.000 1.073 617 R HN 0.757 nan 8.270 nan 0.000 0.464 618 N N 3.130 121.752 118.700 -0.130 0.000 2.426 618 N HA 0.100 4.839 4.740 -0.001 0.000 0.257 618 N C 0.243 175.519 175.510 -0.390 0.000 1.002 618 N CA 0.104 52.844 53.050 -0.517 0.000 0.942 618 N CB 1.810 40.041 38.487 -0.428 0.000 1.112 618 N HN 0.752 nan 8.380 nan 0.000 0.499 619 A N 4.885 127.450 122.820 -0.426 0.000 1.972 619 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 619 A C 1.974 179.411 177.584 -0.246 0.000 1.169 619 A CA 0.796 52.663 52.037 -0.284 0.000 0.635 619 A CB -0.213 18.633 19.000 -0.256 0.000 0.810 619 A HN 0.669 nan 8.150 nan 0.000 0.446 620 L N 0.234 121.281 121.223 -0.293 0.000 2.083 620 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 620 L C 1.481 178.255 176.870 -0.161 0.000 1.083 620 L CA 2.451 57.159 54.840 -0.220 0.000 0.752 620 L CB -1.037 40.876 42.059 -0.243 0.000 0.899 620 L HN 0.742 nan 8.230 nan 0.000 0.433 621 D N -4.110 116.198 120.400 -0.153 0.000 2.520 621 D HA 0.006 4.645 4.640 -0.001 0.000 0.223 621 D C 0.589 176.833 176.300 -0.093 0.000 1.186 621 D CA 0.502 54.447 54.000 -0.092 0.000 0.821 621 D CB 0.253 41.028 40.800 -0.043 0.000 1.072 621 D HN 0.010 nan 8.370 nan 0.000 0.518 622 S N -0.500 115.115 115.700 -0.142 0.000 3.635 622 S HA -0.203 4.266 4.470 -0.001 0.000 0.328 622 S C 0.128 174.581 174.600 -0.245 0.000 1.135 622 S CA 0.386 58.474 58.200 -0.187 0.000 0.942 622 S CB -1.650 61.472 63.200 -0.130 0.000 0.930 622 S HN 0.537 nan 8.310 nan 0.000 0.512 623 R N -0.670 119.706 120.500 -0.206 0.000 2.854 623 R HA 0.631 4.970 4.340 -0.001 0.000 0.271 623 R C -0.927 175.177 176.300 -0.327 0.000 0.996 623 R CA -0.730 55.217 56.100 -0.256 0.000 0.961 623 R CB 0.963 31.169 30.300 -0.155 0.000 1.182 623 R HN 0.232 nan 8.270 nan 0.000 0.479 624 Y N 0.612 120.799 120.300 -0.187 0.000 2.352 624 Y HA 0.382 4.932 4.550 -0.001 0.000 0.326 624 Y C -0.353 175.354 175.900 -0.323 0.000 1.166 624 Y CA -0.136 57.878 58.100 -0.144 0.000 1.182 624 Y CB 0.951 39.258 38.460 -0.256 0.000 1.216 624 Y HN 0.388 nan 8.280 nan 0.000 0.474 625 Y N -0.282 120.157 120.300 0.231 0.000 2.615 625 Y HA 0.682 5.231 4.550 -0.001 0.000 0.341 625 Y C -0.554 175.475 175.900 0.215 0.000 1.089 625 Y CA -1.764 56.486 58.100 0.251 0.000 1.049 625 Y CB 1.571 40.178 38.460 0.244 0.000 1.296 625 Y HN 0.596 nan 8.280 nan 0.000 0.470 626 A N 2.493 125.542 122.820 0.382 0.000 2.274 626 A HA 0.750 5.070 4.320 -0.001 0.000 0.309 626 A C -1.162 176.501 177.584 0.132 0.000 1.226 626 A CA -0.454 51.731 52.037 0.246 0.000 0.853 626 A CB 0.064 19.168 19.000 0.173 0.000 1.146 626 A HN 0.507 nan 8.150 nan 0.000 0.518 627 I N 2.342 122.952 120.570 0.068 0.000 2.389 627 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 627 I C 0.161 176.226 176.117 -0.088 0.000 0.999 627 I CA -0.358 60.911 61.300 -0.052 0.000 1.129 627 I CB 1.465 39.404 38.000 -0.101 0.000 1.288 627 I HN 0.735 nan 8.210 nan 0.000 0.444 628 K N 6.278 126.593 120.400 -0.142 0.000 2.183 628 K HA 0.422 4.742 4.320 -0.001 0.000 0.274 628 K C -0.697 175.732 176.600 -0.286 0.000 1.009 628 K CA -0.538 55.660 56.287 -0.148 0.000 0.888 628 K CB 1.083 33.525 32.500 -0.096 0.000 1.078 628 K HN 0.463 nan 8.250 nan 0.000 0.459 629 K N 4.779 124.995 120.400 -0.307 0.000 2.358 629 K HA 0.432 4.751 4.320 -0.001 0.000 0.260 629 K C -0.863 175.535 176.600 -0.336 0.000 0.956 629 K CA -0.397 55.577 56.287 -0.522 0.000 0.834 629 K CB 1.461 33.645 32.500 -0.527 0.000 1.102 629 K HN 0.462 nan 8.250 nan 0.000 0.431 630 I N 2.800 123.153 120.570 -0.362 0.000 2.439 630 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 630 I C -0.444 175.571 176.117 -0.169 0.000 1.021 630 I CA -0.771 60.431 61.300 -0.163 0.000 1.091 630 I CB 1.731 39.669 38.000 -0.103 0.000 1.242 630 I HN 0.425 nan 8.210 nan 0.000 0.439 631 R N 5.964 126.423 120.500 -0.067 0.000 2.393 631 R HA 0.595 4.935 4.340 -0.001 0.000 0.310 631 R C -1.085 175.217 176.300 0.002 0.000 0.968 631 R CA -0.256 55.806 56.100 -0.064 0.000 0.867 631 R CB 1.019 31.282 30.300 -0.062 0.000 1.124 631 R HN 0.696 nan 8.270 nan 0.000 0.450 632 H N 0.424 119.407 119.070 -0.146 0.000 2.838 632 H HA 0.035 4.590 4.556 -0.001 0.000 0.269 632 H C -1.375 173.870 175.328 -0.139 0.000 1.463 632 H CA -0.386 55.548 56.048 -0.190 0.000 1.141 632 H CB 1.702 31.257 29.762 -0.346 0.000 1.821 632 H HN 0.609 nan 8.280 nan 0.000 0.544 633 T N 0.773 115.412 114.554 0.143 0.000 2.916 633 T HA 0.037 4.386 4.350 -0.001 0.000 0.303 633 T C 1.137 175.873 174.700 0.059 0.000 1.025 633 T CA 0.404 62.552 62.100 0.079 0.000 1.142 633 T CB 0.262 69.186 68.868 0.093 0.000 0.947 633 T HN 0.503 nan 8.240 nan 0.000 0.544 634 E N 2.235 122.444 120.200 0.016 0.000 2.267 634 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 634 E C 1.867 178.462 176.600 -0.008 0.000 0.998 634 E CA 0.917 57.319 56.400 0.003 0.000 0.830 634 E CB 0.131 29.835 29.700 0.007 0.000 0.751 634 E HN 0.808 nan 8.360 nan 0.000 0.491 635 E N 1.035 121.233 120.200 -0.003 0.000 2.072 635 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 635 E C 1.766 178.340 176.600 -0.045 0.000 0.985 635 E CA 0.880 57.270 56.400 -0.016 0.000 0.801 635 E CB 0.256 29.951 29.700 -0.008 0.000 0.750 635 E HN -0.027 nan 8.360 nan 0.000 0.452 636 K N 0.586 120.948 120.400 -0.062 0.000 2.076 636 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 636 K C 2.354 178.848 176.600 -0.176 0.000 1.051 636 K CA 0.474 56.657 56.287 -0.173 0.000 0.949 636 K CB -0.388 31.873 32.500 -0.398 0.000 0.726 636 K HN 0.260 nan 8.250 nan 0.000 0.443 637 L N 1.663 122.810 121.223 -0.127 0.000 2.042 637 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 637 L C 2.452 179.277 176.870 -0.074 0.000 1.076 637 L CA 1.725 56.503 54.840 -0.104 0.000 0.749 637 L CB -0.760 41.261 42.059 -0.064 0.000 0.893 637 L HN 0.220 nan 8.230 nan 0.000 0.432 638 S N -1.126 114.542 115.700 -0.054 0.000 2.442 638 S HA -0.182 4.287 4.470 -0.001 0.000 0.236 638 S C 1.943 176.515 174.600 -0.046 0.000 1.007 638 S CA 1.407 59.584 58.200 -0.038 0.000 0.965 638 S CB -0.932 62.252 63.200 -0.026 0.000 0.773 638 S HN 0.616 nan 8.310 nan 0.000 0.504 639 T N 0.823 115.339 114.554 -0.063 0.000 3.007 639 T HA 0.080 4.429 4.350 -0.001 0.000 0.270 639 T C 1.624 176.290 174.700 -0.056 0.000 1.107 639 T CA 0.922 62.985 62.100 -0.062 0.000 1.118 639 T CB -0.849 67.972 68.868 -0.077 0.000 0.889 639 T HN 0.836 nan 8.240 nan 0.000 0.506 640 I N -2.514 118.022 120.570 -0.058 0.000 4.082 640 I HA 0.385 4.554 4.170 -0.001 0.000 0.337 640 I C 1.764 177.857 176.117 -0.040 0.000 1.352 640 I CA -0.394 60.877 61.300 -0.048 0.000 1.097 640 I CB -0.219 37.752 38.000 -0.047 0.000 1.048 640 I HN 0.043 nan 8.210 nan 0.000 0.393 641 L N 0.785 121.988 121.223 -0.034 0.000 2.042 641 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 641 L C 2.812 179.669 176.870 -0.021 0.000 1.076 641 L CA 1.872 56.700 54.840 -0.020 0.000 0.749 641 L CB -0.688 41.365 42.059 -0.010 0.000 0.893 641 L HN 0.444 nan 8.230 nan 0.000 0.432 642 S N -0.314 115.369 115.700 -0.028 0.000 2.370 642 S HA -0.202 4.267 4.470 -0.001 0.000 0.226 642 S C 1.830 176.401 174.600 -0.048 0.000 1.033 642 S CA 1.522 59.702 58.200 -0.033 0.000 1.011 642 S CB -0.100 63.079 63.200 -0.035 0.000 0.852 642 S HN 0.456 nan 8.310 nan 0.000 0.457 643 E N 0.296 120.463 120.200 -0.055 0.000 2.072 643 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 643 E C 1.058 177.589 176.600 -0.114 0.000 0.985 643 E CA 0.594 56.946 56.400 -0.080 0.000 0.801 643 E CB -0.243 29.418 29.700 -0.066 0.000 0.750 643 E HN 0.323 nan 8.360 nan 0.000 0.452 647 L N 0.632 121.694 121.223 -0.269 0.000 2.127 647 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 647 L C 2.325 179.021 176.870 -0.290 0.000 1.089 647 L CA 1.579 56.132 54.840 -0.478 0.000 0.757 647 L CB -0.421 41.131 42.059 -0.846 0.000 0.899 647 L HN 0.434 nan 8.230 nan 0.000 0.434 648 A N -0.635 122.114 122.820 -0.119 0.000 2.168 648 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 648 A C 2.405 179.991 177.584 0.004 0.000 1.152 648 A CA 1.356 53.396 52.037 0.005 0.000 0.716 648 A CB -0.444 18.597 19.000 0.068 0.000 0.794 648 A HN 0.519 nan 8.150 nan 0.000 0.465 649 S N -0.426 115.259 115.700 -0.026 0.000 2.489 649 S HA 0.177 4.647 4.470 -0.001 0.000 0.228 649 S C 0.660 175.284 174.600 0.039 0.000 0.995 649 S CA -0.210 57.992 58.200 0.003 0.000 0.934 649 S CB -0.615 62.573 63.200 -0.020 0.000 0.771 649 S HN 0.400 nan 8.310 nan 0.000 0.522 650 L N 2.638 123.880 121.223 0.031 0.000 2.416 650 L HA 0.371 4.711 4.340 -0.001 0.000 0.272 650 L C 0.154 177.135 176.870 0.186 0.000 1.161 650 L CA -0.251 54.697 54.840 0.181 0.000 0.845 650 L CB 0.017 42.176 42.059 0.166 0.000 1.119 650 L HN 0.232 nan 8.230 nan 0.000 0.464 651 N N 2.043 120.906 118.700 0.271 0.000 2.653 651 N HA 0.239 4.978 4.740 -0.001 0.000 0.261 651 N C -1.516 173.946 175.510 -0.079 0.000 1.216 651 N CA -0.519 52.584 53.050 0.087 0.000 0.784 651 N CB 0.580 39.114 38.487 0.077 0.000 1.327 651 N HN 0.668 nan 8.380 nan 0.000 0.539 652 H N 0.757 119.672 119.070 -0.259 0.000 2.771 652 H HA 0.199 4.755 4.556 -0.000 0.000 0.361 652 H C 1.129 176.281 175.328 -0.294 0.000 1.108 652 H CA -0.499 55.254 56.048 -0.492 0.000 1.201 652 H CB 1.570 30.838 29.762 -0.823 0.000 1.681 652 H HN 0.372 nan 8.280 nan 0.000 0.534 653 Q N 2.854 122.215 119.800 -0.732 0.000 2.197 653 Q HA -0.226 4.114 4.340 -0.001 0.000 0.207 653 Q C 0.130 175.984 176.000 -0.243 0.000 0.984 653 Q CA 1.762 57.256 55.803 -0.516 0.000 0.869 653 Q CB -0.211 28.074 28.738 -0.756 0.000 0.906 653 Q HN 0.769 nan 8.270 nan 0.000 0.426 654 Y N 0.558 120.976 120.300 0.197 0.000 2.493 654 Y HA 0.355 4.905 4.550 -0.001 0.000 0.275 654 Y C 0.006 176.036 175.900 0.216 0.000 1.183 654 Y CA -0.983 57.252 58.100 0.225 0.000 1.258 654 Y CB 1.146 39.739 38.460 0.221 0.000 1.108 654 Y HN -0.109 nan 8.280 nan 0.000 0.521 655 V N 0.617 120.729 119.914 0.329 0.000 2.588 655 V HA 0.204 4.324 4.120 -0.001 0.000 0.304 655 V C -0.031 176.232 176.094 0.282 0.000 1.042 655 V CA -1.421 61.075 62.300 0.327 0.000 0.877 655 V CB 2.065 34.100 31.823 0.352 0.000 0.996 655 V HN -0.195 nan 8.190 nan 0.000 0.425 656 V N 5.511 125.627 119.914 0.337 0.000 2.540 656 V HA 0.097 4.217 4.120 -0.001 0.000 0.297 656 V C 0.958 177.199 176.094 0.245 0.000 1.024 656 V CA 0.050 62.497 62.300 0.245 0.000 1.105 656 V CB 0.050 32.016 31.823 0.238 0.000 0.938 656 V HN 0.751 nan 8.190 nan 0.000 0.482 657 R N 3.789 124.313 120.500 0.040 0.000 2.491 657 R HA 0.242 4.582 4.340 -0.001 0.000 0.283 657 R C -1.281 174.918 176.300 -0.168 0.000 1.072 657 R CA -0.299 55.716 56.100 -0.142 0.000 1.048 657 R CB 0.505 30.451 30.300 -0.590 0.000 0.983 657 R HN 0.551 nan 8.270 nan 0.000 0.450 658 Y N 2.687 122.835 120.300 -0.253 0.000 2.491 658 Y HA 0.137 4.687 4.550 -0.001 0.000 0.334 658 Y C 0.480 176.311 175.900 -0.115 0.000 0.969 658 Y CA -0.627 57.403 58.100 -0.117 0.000 1.241 658 Y CB 0.414 38.813 38.460 -0.101 0.000 1.105 658 Y HN 0.568 nan 8.280 nan 0.000 0.503 659 Y N 1.621 122.025 120.300 0.174 0.000 2.176 659 Y HA 0.285 4.835 4.550 -0.001 0.000 0.291 659 Y C 1.266 177.256 175.900 0.150 0.000 1.122 659 Y CA 0.829 59.023 58.100 0.158 0.000 1.128 659 Y CB 0.260 38.807 38.460 0.145 0.000 1.005 659 Y HN 0.493 nan 8.280 nan 0.000 0.509 660 A N -0.791 122.235 122.820 0.344 0.000 2.606 660 A HA 0.848 5.168 4.320 -0.001 0.000 0.293 660 A C -1.557 176.211 177.584 0.306 0.000 1.082 660 A CA -0.202 52.026 52.037 0.320 0.000 0.685 660 A CB 0.921 20.140 19.000 0.364 0.000 1.284 660 A HN 0.201 nan 8.150 nan 0.000 0.408 661 A N -0.040 122.965 122.820 0.308 0.000 2.475 661 A HA 0.944 5.264 4.320 -0.001 0.000 0.301 661 A C -1.230 176.583 177.584 0.382 0.000 1.059 661 A CA -0.158 51.993 52.037 0.191 0.000 0.710 661 A CB 0.870 19.928 19.000 0.097 0.000 1.288 661 A HN 2.179 nan 8.150 nan 0.000 0.408 662 W N 0.539 121.910 121.300 0.118 0.000 3.248 662 W HA 0.654 5.314 4.660 -0.001 0.000 0.311 662 W C -2.435 174.184 176.519 0.166 0.000 1.258 662 W CA -0.836 56.578 57.345 0.116 0.000 1.191 662 W CB 0.923 30.437 29.460 0.091 0.000 1.389 662 W HN 0.603 nan 8.180 nan 0.000 0.561 663 L N 3.036 124.461 121.223 0.336 0.000 2.295 663 L HA 0.479 4.819 4.340 -0.001 0.000 0.285 663 L C 0.041 177.115 176.870 0.341 0.000 1.035 663 L CA -0.449 54.527 54.840 0.227 0.000 0.806 663 L CB 1.579 43.720 42.059 0.137 0.000 1.214 663 L HN 0.709 nan 8.230 nan 0.000 0.426 769 R N 1.222 121.764 120.500 0.070 0.000 2.684 769 R HA 0.253 4.593 4.340 -0.001 0.000 0.252 769 R C -1.002 175.323 176.300 0.043 0.000 1.628 769 R CA -0.219 55.917 56.100 0.060 0.000 1.622 769 R CB 0.273 30.607 30.300 0.056 0.000 1.418 769 R HN 0.453 nan 8.270 nan 0.000 0.697 782 S N 0.084 115.773 115.700 -0.018 0.000 2.751 782 S HA 0.648 5.118 4.470 -0.001 0.000 0.310 782 S C -0.421 174.155 174.600 -0.039 0.000 1.128 782 S CA -0.842 57.358 58.200 0.001 0.000 0.931 782 S CB 1.922 65.141 63.200 0.031 0.000 1.177 782 S HN 0.369 nan 8.310 nan 0.000 0.530 783 T N 1.808 116.334 114.554 -0.047 0.000 2.797 783 T HA 0.525 4.874 4.350 -0.001 0.000 0.279 783 T C -0.998 173.527 174.700 -0.292 0.000 0.991 783 T CA -0.425 61.539 62.100 -0.226 0.000 0.979 783 T CB 1.016 69.658 68.868 -0.377 0.000 0.943 783 T HN 0.512 nan 8.240 nan 0.000 0.444 784 L N 4.459 125.458 121.223 -0.374 0.000 2.257 784 L HA 0.601 4.941 4.340 -0.001 0.000 0.290 784 L C -1.441 175.056 176.870 -0.621 0.000 1.044 784 L CA -0.459 54.179 54.840 -0.336 0.000 0.810 784 L CB -0.355 41.582 42.059 -0.203 0.000 1.193 784 L HN 0.487 nan 8.230 nan 0.000 0.425 785 F N 5.844 125.381 119.950 -0.688 0.000 2.421 785 F HA 0.568 5.094 4.527 -0.000 0.000 0.337 785 F C 0.196 175.497 175.800 -0.832 0.000 1.105 785 F CA -0.399 57.009 58.000 -0.987 0.000 1.049 785 F CB 1.242 39.114 39.000 -1.879 0.000 1.139 785 F HN 0.250 nan 8.300 nan 0.000 0.479 786 I N 3.024 123.354 120.570 -0.400 0.000 2.466 786 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 786 I C -0.416 175.589 176.117 -0.186 0.000 1.026 786 I CA -0.680 60.492 61.300 -0.213 0.000 1.078 786 I CB 1.904 39.854 38.000 -0.083 0.000 1.249 786 I HN 0.608 nan 8.210 nan 0.000 0.429 790 Y N 3.390 123.695 120.300 0.008 0.000 2.313 790 Y HA 0.571 5.121 4.550 -0.001 0.000 0.332 790 Y C -1.014 174.825 175.900 -0.103 0.000 1.071 790 Y CA -0.314 57.754 58.100 -0.053 0.000 1.169 790 Y CB 0.963 39.414 38.460 -0.014 0.000 1.192 790 Y HN 0.600 nan 8.280 nan 0.000 0.487 791 C N 6.521 125.145 119.300 -1.127 0.000 2.498 791 C HA 0.373 4.832 4.460 -0.001 0.000 0.316 791 C C -0.582 173.820 174.990 -0.980 0.000 1.209 791 C CA -1.114 57.372 59.018 -0.888 0.000 1.518 791 C CB 1.152 28.419 27.740 -0.788 0.000 2.147 791 C HN 0.770 nan 8.230 nan 0.000 0.483 792 E N 1.546 121.458 120.200 -0.480 0.000 2.436 792 E HA -0.060 4.290 4.350 -0.001 0.000 0.262 792 E C 0.093 176.696 176.600 0.004 0.000 1.063 792 E CA 0.145 56.439 56.400 -0.177 0.000 0.944 792 E CB 0.350 30.042 29.700 -0.014 0.000 0.950 792 E HN 0.597 nan 8.360 nan 0.000 0.444 793 N N 1.985 120.734 118.700 0.082 0.000 3.254 793 N HA -0.054 4.685 4.740 -0.001 0.000 0.308 793 N C -0.687 174.899 175.510 0.127 0.000 1.281 793 N CA 0.114 53.263 53.050 0.164 0.000 1.212 793 N CB -0.113 38.450 38.487 0.127 0.000 1.478 793 N HN 0.214 nan 8.380 nan 0.000 0.548 794 R N 1.014 121.603 120.500 0.148 0.000 2.409 794 R HA 0.337 4.677 4.340 -0.001 0.000 0.313 794 R C -0.823 175.513 176.300 0.061 0.000 0.953 794 R CA -0.370 55.787 56.100 0.094 0.000 0.849 794 R CB 0.769 31.121 30.300 0.087 0.000 1.171 794 R HN 0.421 nan 8.270 nan 0.000 0.458 795 T N 0.244 114.795 114.554 -0.006 0.000 2.858 795 T HA 0.215 4.564 4.350 -0.001 0.000 0.285 795 T C 0.858 175.552 174.700 -0.011 0.000 1.052 795 T CA -0.923 61.114 62.100 -0.105 0.000 1.009 795 T CB 1.054 69.762 68.868 -0.267 0.000 1.241 795 T HN 0.390 nan 8.240 nan 0.000 0.542 796 L N 0.141 121.338 121.223 -0.043 0.000 2.131 796 L HA 0.047 4.386 4.340 -0.001 0.000 0.210 796 L C 2.274 179.162 176.870 0.030 0.000 1.092 796 L CA 1.733 56.566 54.840 -0.011 0.000 0.759 796 L CB -1.278 40.760 42.059 -0.035 0.000 0.903 796 L HN 0.821 nan 8.230 nan 0.000 0.435 797 Y N 0.552 120.821 120.300 -0.052 0.000 2.151 797 Y HA -0.323 4.226 4.550 -0.001 0.000 0.284 797 Y C 2.246 178.198 175.900 0.086 0.000 1.166 797 Y CA 2.275 60.401 58.100 0.045 0.000 1.163 797 Y CB -0.360 38.133 38.460 0.056 0.000 0.974 797 Y HN 0.367 nan 8.280 nan 0.000 0.511 798 D N 0.115 120.687 120.400 0.287 0.000 2.117 798 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 798 D C 2.261 178.589 176.300 0.046 0.000 0.982 798 D CA 1.680 55.796 54.000 0.193 0.000 0.828 798 D CB -0.341 40.553 40.800 0.158 0.000 0.967 798 D HN 0.429 nan 8.370 nan 0.000 0.464 799 L N 0.566 121.794 121.223 0.009 0.000 2.201 799 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 799 L C 2.517 179.328 176.870 -0.099 0.000 1.105 799 L CA 0.575 55.400 54.840 -0.026 0.000 0.775 799 L CB -0.285 41.766 42.059 -0.012 0.000 0.913 799 L HN 0.004 nan 8.230 nan 0.000 0.440 800 I N -0.798 119.655 120.570 -0.194 0.000 2.277 800 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 800 I C 1.907 177.762 176.117 -0.437 0.000 1.094 800 I CA 1.320 62.401 61.300 -0.365 0.000 1.393 800 I CB -0.222 37.443 38.000 -0.558 0.000 1.078 800 I HN 0.256 nan 8.210 nan 0.000 0.417 801 H N -0.893 118.036 119.070 -0.235 0.000 2.539 801 H HA 0.178 4.734 4.556 -0.001 0.000 0.269 801 H C 1.274 176.552 175.328 -0.084 0.000 0.980 801 H CA 0.275 56.208 56.048 -0.193 0.000 1.152 801 H CB 0.422 29.982 29.762 -0.336 0.000 1.407 801 H HN 0.117 nan 8.280 nan 0.000 0.564 802 S N -0.854 114.857 115.700 0.018 0.000 2.733 802 S HA 0.088 4.557 4.470 -0.001 0.000 0.270 802 S C 0.772 175.375 174.600 0.005 0.000 1.062 802 S CA -0.294 57.926 58.200 0.032 0.000 1.256 802 S CB 0.869 64.108 63.200 0.065 0.000 1.187 802 S HN 0.349 nan 8.310 nan 0.000 0.666 803 E N 1.994 122.183 120.200 -0.020 0.000 2.758 803 E HA 0.245 4.594 4.350 -0.001 0.000 0.215 803 E C -0.830 175.746 176.600 -0.040 0.000 0.985 803 E CA -0.335 56.053 56.400 -0.020 0.000 1.102 803 E CB 0.267 29.962 29.700 -0.009 0.000 1.042 803 E HN 0.212 nan 8.360 nan 0.000 0.480 804 N N 1.658 120.320 118.700 -0.063 0.000 2.705 804 N HA -0.216 4.523 4.740 -0.001 0.000 0.255 804 N C 0.839 176.303 175.510 -0.077 0.000 1.008 804 N CA 0.305 53.304 53.050 -0.084 0.000 0.742 804 N CB -0.857 37.588 38.487 -0.070 0.000 0.906 804 N HN 0.259 nan 8.380 nan 0.000 0.541 805 L N 1.732 122.906 121.223 -0.082 0.000 2.187 805 L HA -0.183 4.157 4.340 -0.001 0.000 0.213 805 L C 2.002 178.873 176.870 0.000 0.000 1.100 805 L CA 2.459 57.278 54.840 -0.036 0.000 0.765 805 L CB -0.541 41.489 42.059 -0.047 0.000 0.904 805 L HN 0.528 nan 8.230 nan 0.000 0.437 806 N N -1.413 117.226 118.700 -0.102 0.000 2.453 806 N HA -0.211 4.528 4.740 -0.001 0.000 0.183 806 N C 1.450 176.937 175.510 -0.039 0.000 1.041 806 N CA 1.306 54.281 53.050 -0.125 0.000 0.900 806 N CB -0.503 37.802 38.487 -0.302 0.000 0.961 806 N HN 0.601 nan 8.380 nan 0.000 0.443 807 Q N -0.656 119.111 119.800 -0.055 0.000 2.360 807 Q HA 0.113 4.453 4.340 -0.001 0.000 0.202 807 Q C -0.196 175.768 176.000 -0.061 0.000 0.915 807 Q CA 0.237 56.002 55.803 -0.063 0.000 0.943 807 Q CB 0.286 28.978 28.738 -0.075 0.000 1.064 807 Q HN 0.640 nan 8.270 nan 0.000 0.511 808 Q N 0.633 120.402 119.800 -0.051 0.000 2.626 808 Q HA 0.252 4.592 4.340 -0.001 0.000 0.239 808 Q C 0.314 176.124 176.000 -0.317 0.000 1.101 808 Q CA -0.249 55.488 55.803 -0.110 0.000 0.918 808 Q CB 1.017 29.723 28.738 -0.053 0.000 1.151 808 Q HN 0.153 nan 8.270 nan 0.000 0.531 809 R N 1.869 122.104 120.500 -0.442 0.000 2.113 809 R HA -0.230 4.109 4.340 -0.001 0.000 0.244 809 R C 0.572 176.557 176.300 -0.525 0.000 1.142 809 R CA 2.269 57.877 56.100 -0.819 0.000 0.953 809 R CB 0.248 30.369 30.300 -0.298 0.000 0.860 809 R HN 0.496 nan 8.270 nan 0.000 0.438 810 D N -0.327 119.975 120.400 -0.163 0.000 2.183 810 D HA -0.131 4.509 4.640 -0.001 0.000 0.203 810 D C 1.767 178.083 176.300 0.027 0.000 0.969 810 D CA 0.965 54.971 54.000 0.010 0.000 0.842 810 D CB -0.113 40.689 40.800 0.004 0.000 0.957 810 D HN 0.322 nan 8.370 nan 0.000 0.484 811 E N 0.492 120.664 120.200 -0.048 0.000 2.072 811 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 811 E C 2.082 178.743 176.600 0.102 0.000 0.982 811 E CA 0.863 57.276 56.400 0.021 0.000 0.803 811 E CB -0.414 29.289 29.700 0.005 0.000 0.755 811 E HN 0.604 nan 8.360 nan 0.000 0.453 812 Y N -2.905 117.424 120.300 0.048 0.000 2.439 812 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 812 Y C 1.799 177.790 175.900 0.153 0.000 1.130 812 Y CA 0.227 58.351 58.100 0.040 0.000 1.254 812 Y CB -0.780 37.630 38.460 -0.084 0.000 1.000 812 Y HN 0.006 nan 8.280 nan 0.000 0.554 813 W N 1.492 122.973 121.300 0.301 0.000 2.436 813 W HA 0.027 4.687 4.660 -0.001 0.000 0.284 813 W C 2.794 179.433 176.519 0.200 0.000 1.225 813 W CA 0.810 58.333 57.345 0.296 0.000 1.271 813 W CB -0.013 29.532 29.460 0.141 0.000 1.114 813 W HN -0.055 nan 8.180 nan 0.000 0.559 814 R N 0.664 121.375 120.500 0.352 0.000 2.066 814 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 814 R C 1.979 178.355 176.300 0.127 0.000 1.131 814 R CA 1.469 57.684 56.100 0.192 0.000 0.955 814 R CB -0.660 29.709 30.300 0.115 0.000 0.851 814 R HN 0.219 nan 8.270 nan 0.000 0.432 815 L N -0.104 121.202 121.223 0.137 0.000 2.046 815 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 815 L C 2.408 179.324 176.870 0.077 0.000 1.077 815 L CA 1.158 56.035 54.840 0.063 0.000 0.747 815 L CB -0.612 41.504 42.059 0.094 0.000 0.896 815 L HN 0.201 nan 8.230 nan 0.000 0.432 816 F N 1.613 121.568 119.950 0.009 0.000 2.091 816 F HA -0.300 4.226 4.527 -0.001 0.000 0.299 816 F C 2.853 178.607 175.800 -0.077 0.000 1.103 816 F CA 2.077 60.003 58.000 -0.122 0.000 1.228 816 F CB -0.293 38.526 39.000 -0.301 0.000 0.984 816 F HN -0.044 nan 8.300 nan 0.000 0.477 817 R N 0.369 120.920 120.500 0.084 0.000 2.120 817 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 817 R C 1.983 178.208 176.300 -0.126 0.000 1.123 817 R CA 1.940 58.027 56.100 -0.022 0.000 0.975 817 R CB -0.581 29.784 30.300 0.109 0.000 0.866 817 R HN 0.477 nan 8.270 nan 0.000 0.446 818 Q N 0.140 119.816 119.800 -0.207 0.000 2.096 818 Q HA -0.040 4.300 4.340 -0.001 0.000 0.197 818 Q C 2.275 178.097 176.000 -0.296 0.000 0.964 818 Q CA 1.567 57.098 55.803 -0.454 0.000 0.838 818 Q CB -0.078 28.120 28.738 -0.900 0.000 0.906 818 Q HN 0.413 nan 8.270 nan 0.000 0.444 819 I N 1.047 121.456 120.570 -0.268 0.000 2.208 819 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 819 I C 2.259 178.218 176.117 -0.263 0.000 1.097 819 I CA 1.168 62.326 61.300 -0.235 0.000 1.363 819 I CB -0.292 37.565 38.000 -0.239 0.000 1.051 819 I HN 0.195 nan 8.210 nan 0.000 0.413 820 L N 0.176 121.178 121.223 -0.367 0.000 2.079 820 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 820 L C 2.705 179.480 176.870 -0.159 0.000 1.081 820 L CA 1.252 55.899 54.840 -0.322 0.000 0.752 820 L CB -0.638 41.185 42.059 -0.394 0.000 0.896 820 L HN 0.290 nan 8.230 nan 0.000 0.433 821 E N 0.236 120.401 120.200 -0.058 0.000 2.051 821 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 821 E C 2.309 178.873 176.600 -0.060 0.000 0.991 821 E CA 1.396 57.834 56.400 0.063 0.000 0.799 821 E CB -0.231 29.656 29.700 0.312 0.000 0.748 821 E HN 0.475 nan 8.360 nan 0.000 0.449 822 A N 1.556 124.346 122.820 -0.050 0.000 1.883 822 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 822 A C 2.411 179.883 177.584 -0.187 0.000 1.186 822 A CA 1.383 53.299 52.037 -0.201 0.000 0.624 822 A CB -0.850 18.155 19.000 0.009 0.000 0.822 822 A HN 0.174 nan 8.150 nan 0.000 0.444 823 L N -0.795 120.290 121.223 -0.230 0.000 2.093 823 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 823 L C 2.891 179.497 176.870 -0.440 0.000 1.085 823 L CA 1.347 55.927 54.840 -0.433 0.000 0.755 823 L CB -0.450 41.324 42.059 -0.475 0.000 0.904 823 L HN 0.508 nan 8.230 nan 0.000 0.435 824 S N -0.745 114.834 115.700 -0.201 0.000 2.370 824 S HA -0.266 4.204 4.470 -0.001 0.000 0.226 824 S C 2.051 176.650 174.600 -0.001 0.000 1.033 824 S CA 1.336 59.495 58.200 -0.067 0.000 1.011 824 S CB -0.304 62.888 63.200 -0.013 0.000 0.852 824 S HN 0.480 nan 8.310 nan 0.000 0.457 825 Y N 1.626 121.827 120.300 -0.166 0.000 2.163 825 Y HA 0.018 4.567 4.550 -0.000 0.000 0.288 825 Y C 1.952 177.816 175.900 -0.060 0.000 1.136 825 Y CA 1.675 59.702 58.100 -0.123 0.000 1.147 825 Y CB -0.426 37.864 38.460 -0.283 0.000 0.987 825 Y HN 0.272 nan 8.280 nan 0.000 0.509 826 I N -0.362 120.226 120.570 0.030 0.000 2.127 826 I HA -0.408 3.761 4.170 -0.001 0.000 0.241 826 I C 2.243 178.405 176.117 0.075 0.000 1.075 826 I CA 2.080 63.412 61.300 0.053 0.000 1.334 826 I CB -0.700 37.401 38.000 0.167 0.000 1.040 826 I HN 0.349 nan 8.210 nan 0.000 0.405 827 H N -0.054 119.025 119.070 0.015 0.000 2.421 827 H HA -0.121 4.435 4.556 -0.000 0.000 0.298 827 H C 2.432 177.741 175.328 -0.032 0.000 1.087 827 H CA 1.167 57.219 56.048 0.007 0.000 1.330 827 H CB 0.016 29.790 29.762 0.020 0.000 1.388 827 H HN 0.401 nan 8.280 nan 0.000 0.526 828 S N 0.499 116.227 115.700 0.045 0.000 2.515 828 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 828 S C 1.616 176.174 174.600 -0.070 0.000 0.987 828 S CA 0.576 58.765 58.200 -0.018 0.000 0.936 828 S CB 0.162 63.334 63.200 -0.047 0.000 0.766 828 S HN 0.333 nan 8.310 nan 0.000 0.528 829 Q N 0.460 120.198 119.800 -0.103 0.000 2.319 829 Q HA 0.306 4.646 4.340 -0.001 0.000 0.202 829 Q C 1.437 177.405 176.000 -0.053 0.000 0.896 829 Q CA 0.626 56.361 55.803 -0.113 0.000 0.942 829 Q CB 0.161 28.790 28.738 -0.181 0.000 1.083 829 Q HN 0.764 nan 8.270 nan 0.000 0.510 830 G N 1.176 109.969 108.800 -0.011 0.000 2.157 830 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.248 830 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.248 830 G C 0.220 175.131 174.900 0.019 0.000 0.979 830 G CA -0.017 45.081 45.100 -0.003 0.000 0.650 830 G HN 0.330 nan 8.290 nan 0.000 0.529 831 I N 1.029 121.630 120.570 0.052 0.000 2.428 831 I HA 0.494 4.663 4.170 -0.001 0.000 0.289 831 I C 0.594 176.842 176.117 0.218 0.000 1.019 831 I CA -0.607 60.751 61.300 0.096 0.000 1.351 831 I CB 1.208 39.246 38.000 0.063 0.000 1.412 831 I HN -0.035 nan 8.210 nan 0.000 0.513 832 I N 4.896 125.591 120.570 0.209 0.000 2.406 832 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 832 I C 1.164 177.455 176.117 0.290 0.000 0.999 832 I CA -0.578 60.869 61.300 0.246 0.000 1.124 832 I CB 1.833 39.944 38.000 0.185 0.000 1.289 832 I HN 0.656 nan 8.210 nan 0.000 0.441 833 H N 6.689 125.867 119.070 0.180 0.000 2.299 833 H HA -0.026 4.530 4.556 -0.001 0.000 0.302 833 H C 1.025 176.369 175.328 0.027 0.000 1.078 833 H CA 2.075 58.137 56.048 0.022 0.000 1.323 833 H CB 0.444 30.058 29.762 -0.247 0.000 1.381 833 H HN 0.624 nan 8.280 nan 0.000 0.498 834 R N -1.202 119.391 120.500 0.156 0.000 3.884 834 R HA -0.214 4.126 4.340 -0.001 0.000 0.464 834 R C 0.118 176.464 176.300 0.078 0.000 0.963 834 R CA 1.207 57.334 56.100 0.044 0.000 1.408 834 R CB -1.581 28.728 30.300 0.015 0.000 2.054 834 R HN 0.357 nan 8.270 nan 0.000 0.522 835 N N 0.338 119.191 118.700 0.254 0.000 2.390 835 N HA 0.231 4.971 4.740 -0.001 0.000 0.259 835 N C -0.716 174.930 175.510 0.225 0.000 1.395 835 N CA -0.203 52.963 53.050 0.193 0.000 0.852 835 N CB 0.659 39.191 38.487 0.076 0.000 1.371 835 N HN 0.117 nan 8.380 nan 0.000 0.491 836 L N 2.057 123.338 121.223 0.096 0.000 2.499 836 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 836 L C -0.033 176.683 176.870 -0.258 0.000 1.195 836 L CA 0.558 55.258 54.840 -0.233 0.000 0.882 836 L CB 0.244 42.148 42.059 -0.258 0.000 1.133 836 L HN 0.302 nan 8.230 nan 0.000 0.483 837 K N 3.076 123.258 120.400 -0.364 0.000 2.625 837 K HA 0.526 4.845 4.320 -0.001 0.000 0.284 837 K C -3.050 173.316 176.600 -0.390 0.000 0.984 837 K CA -1.750 54.160 56.287 -0.628 0.000 0.865 837 K CB 1.079 33.230 32.500 -0.583 0.000 1.468 837 K HN 0.067 nan 8.250 nan 0.000 0.407 841 I N 2.240 122.595 120.570 -0.359 0.000 2.313 841 I HA 0.306 4.476 4.170 -0.001 0.000 0.286 841 I C -0.453 175.510 176.117 -0.257 0.000 1.091 841 I CA -0.468 60.710 61.300 -0.204 0.000 1.216 841 I CB -0.242 37.671 38.000 -0.144 0.000 1.434 841 I HN -0.197 nan 8.210 nan 0.000 0.487 842 F N 5.888 125.844 119.950 0.010 0.000 2.471 842 F HA 0.266 4.793 4.527 -0.001 0.000 0.353 842 F C 0.566 176.376 175.800 0.017 0.000 1.113 842 F CA -0.173 57.833 58.000 0.010 0.000 1.262 842 F CB 0.513 39.511 39.000 -0.003 0.000 1.146 842 F HN 0.185 nan 8.300 nan 0.000 0.578 843 I N 2.974 123.636 120.570 0.154 0.000 2.406 843 I HA 0.195 4.364 4.170 -0.001 0.000 0.290 843 I C -0.361 175.824 176.117 0.112 0.000 0.999 843 I CA -0.909 60.453 61.300 0.104 0.000 1.124 843 I CB 1.189 39.225 38.000 0.059 0.000 1.289 843 I HN 0.558 nan 8.210 nan 0.000 0.441 844 D N 5.390 125.849 120.400 0.099 0.000 2.466 844 D HA 0.178 4.817 4.640 -0.001 0.000 0.262 844 D C 0.763 177.101 176.300 0.063 0.000 1.177 844 D CA -0.402 53.645 54.000 0.078 0.000 1.035 844 D CB 0.924 41.771 40.800 0.078 0.000 1.105 844 D HN 0.296 nan 8.370 nan 0.000 0.551 845 E N -0.210 120.022 120.200 0.054 0.000 2.171 845 E HA -0.121 4.228 4.350 -0.001 0.000 0.197 845 E C 1.468 178.096 176.600 0.046 0.000 0.997 845 E CA 1.153 57.581 56.400 0.047 0.000 0.810 845 E CB -0.375 29.350 29.700 0.042 0.000 0.738 845 E HN 0.415 nan 8.360 nan 0.000 0.467 846 S N 0.494 116.225 115.700 0.052 0.000 2.701 846 S HA 0.058 4.527 4.470 -0.001 0.000 0.220 846 S C 0.274 174.907 174.600 0.054 0.000 0.954 846 S CA -0.208 58.023 58.200 0.052 0.000 0.936 846 S CB 0.108 63.343 63.200 0.058 0.000 0.777 846 S HN 0.153 nan 8.310 nan 0.000 0.518 847 R N 1.135 121.667 120.500 0.053 0.000 3.531 847 R HA -0.109 4.230 4.340 -0.001 0.000 0.280 847 R C -1.076 175.253 176.300 0.049 0.000 1.130 847 R CA 0.323 56.452 56.100 0.048 0.000 0.757 847 R CB -2.592 27.731 30.300 0.039 0.000 1.218 847 R HN 0.383 nan 8.270 nan 0.000 0.454 848 N N -0.318 118.425 118.700 0.070 0.000 2.430 848 N HA 0.394 5.133 4.740 -0.001 0.000 0.298 848 N C 0.037 175.597 175.510 0.083 0.000 1.130 848 N CA -0.619 52.478 53.050 0.080 0.000 0.894 848 N CB 1.730 40.319 38.487 0.170 0.000 1.209 848 N HN -0.150 nan 8.380 nan 0.000 0.503 849 V N 1.446 121.371 119.914 0.019 0.000 2.649 849 V HA 0.240 4.359 4.120 -0.001 0.000 0.292 849 V C 0.191 176.410 176.094 0.208 0.000 1.055 849 V CA 0.049 62.377 62.300 0.046 0.000 1.023 849 V CB 0.738 32.493 31.823 -0.114 0.000 0.992 849 V HN 0.499 nan 8.190 nan 0.000 0.480 850 K N 4.841 125.370 120.400 0.214 0.000 2.637 850 K HA 0.511 4.831 4.320 -0.001 0.000 0.248 850 K C -1.226 175.553 176.600 0.298 0.000 0.971 850 K CA -0.399 56.049 56.287 0.269 0.000 0.858 850 K CB 1.688 34.329 32.500 0.235 0.000 1.170 850 K HN 0.525 nan 8.250 nan 0.000 0.443 851 I N 2.705 123.422 120.570 0.246 0.000 2.352 851 I HA 0.299 4.468 4.170 -0.001 0.000 0.290 851 I C 0.774 177.094 176.117 0.338 0.000 1.036 851 I CA -0.068 61.339 61.300 0.178 0.000 1.336 851 I CB 1.174 39.172 38.000 -0.003 0.000 1.407 851 I HN 0.677 nan 8.210 nan 0.000 0.497 852 G N 3.041 112.099 108.800 0.430 0.000 3.105 852 G HA2 0.383 4.342 3.960 -0.001 0.000 0.277 852 G HA3 0.383 4.342 3.960 -0.001 0.000 0.277 852 G C -0.540 174.676 174.900 0.526 0.000 1.375 852 G CA -0.393 45.036 45.100 0.549 0.000 0.962 852 G HN 0.581 nan 8.290 nan 0.000 0.541 853 D N -1.718 118.999 120.400 0.529 0.000 2.699 853 D HA -0.173 4.466 4.640 -0.001 0.000 0.239 853 D C -0.290 176.105 176.300 0.158 0.000 1.136 853 D CA 0.265 54.487 54.000 0.370 0.000 0.668 853 D CB -1.445 39.540 40.800 0.308 0.000 1.060 853 D HN 0.240 nan 8.370 nan 0.000 0.429 854 F N 0.174 120.093 119.950 -0.052 0.000 2.595 854 F HA 0.345 4.872 4.527 -0.001 0.000 0.359 854 F C 2.021 177.637 175.800 -0.306 0.000 1.147 854 F CA 0.992 58.657 58.000 -0.559 0.000 1.341 854 F CB 0.555 39.323 39.000 -0.385 0.000 1.104 854 F HN 0.125 nan 8.300 nan 0.000 0.603 855 G N 3.864 112.545 108.800 -0.198 0.000 2.349 855 G HA2 0.404 4.364 3.960 -0.001 0.000 0.281 855 G HA3 0.404 4.364 3.960 -0.001 0.000 0.281 855 G C 0.315 175.228 174.900 0.022 0.000 1.182 855 G CA -0.561 44.518 45.100 -0.036 0.000 0.899 855 G HN 0.761 nan 8.290 nan 0.000 0.455 856 L N 1.706 122.952 121.223 0.039 0.000 2.607 856 L HA 0.314 4.653 4.340 -0.001 0.000 0.228 856 L C 1.402 178.288 176.870 0.027 0.000 1.123 856 L CA -0.014 54.843 54.840 0.029 0.000 0.890 856 L CB 0.075 42.150 42.059 0.027 0.000 1.103 856 L HN 0.536 nan 8.230 nan 0.000 0.468 857 A N 0.301 123.147 122.820 0.043 0.000 2.318 857 A HA 0.433 4.753 4.320 -0.001 0.000 0.324 857 A C 0.106 177.734 177.584 0.075 0.000 1.170 857 A CA -0.614 51.450 52.037 0.045 0.000 0.810 857 A CB 0.525 19.559 19.000 0.056 0.000 1.198 857 A HN 0.182 nan 8.150 nan 0.000 0.484 858 K N 2.648 123.091 120.400 0.071 0.000 2.652 858 K HA 0.083 4.403 4.320 -0.001 0.000 0.239 858 K C -0.351 176.342 176.600 0.156 0.000 1.235 858 K CA 0.166 56.529 56.287 0.127 0.000 1.191 858 K CB -0.433 32.076 32.500 0.015 0.000 1.348 858 K HN 0.580 nan 8.250 nan 0.000 0.239 859 N N -0.806 117.983 118.700 0.148 0.000 3.621 859 N HA 0.273 5.013 4.740 -0.001 0.000 0.345 859 N C -1.239 174.307 175.510 0.060 0.000 1.646 859 N CA -0.695 52.419 53.050 0.108 0.000 0.731 859 N CB 0.957 39.486 38.487 0.069 0.000 2.435 859 N HN 0.010 nan 8.380 nan 0.000 0.613 887 T N 2.676 117.271 114.554 0.068 0.000 4.099 887 T HA 0.636 4.986 4.350 -0.001 0.000 0.223 887 T C 0.667 175.442 174.700 0.125 0.000 0.968 887 T CA 0.777 62.972 62.100 0.159 0.000 0.966 887 T CB 0.188 69.183 68.868 0.211 0.000 1.328 887 T HN 0.662 nan 8.240 nan 0.000 0.783 891 V N 2.360 122.338 119.914 0.108 0.000 2.555 891 V HA 0.525 4.645 4.120 -0.001 0.000 0.286 891 V C 0.855 176.817 176.094 -0.219 0.000 1.044 891 V CA -0.439 61.846 62.300 -0.025 0.000 1.026 891 V CB 0.816 32.599 31.823 -0.067 0.000 0.981 891 V HN 0.289 nan 8.190 nan 0.000 0.480 892 A N 4.090 126.693 122.820 -0.361 0.000 2.445 892 A HA 0.302 4.621 4.320 -0.001 0.000 0.242 892 A C 1.558 178.753 177.584 -0.648 0.000 1.075 892 A CA 0.336 51.877 52.037 -0.826 0.000 0.777 892 A CB -0.042 18.657 19.000 -0.502 0.000 1.013 892 A HN 0.963 nan 8.150 nan 0.000 0.493 893 T N 1.319 115.372 114.554 -0.835 0.000 2.592 893 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 893 T C 1.698 176.224 174.700 -0.290 0.000 1.060 893 T CA 2.036 63.813 62.100 -0.539 0.000 1.167 893 T CB -0.343 68.137 68.868 -0.648 0.000 0.863 893 T HN 0.918 nan 8.240 nan 0.000 0.431 894 E N 1.413 121.478 120.200 -0.226 0.000 2.510 894 E HA -0.073 4.277 4.350 -0.001 0.000 0.202 894 E C 1.767 178.334 176.600 -0.054 0.000 1.072 894 E CA 0.617 56.962 56.400 -0.092 0.000 0.883 894 E CB -0.440 29.245 29.700 -0.026 0.000 0.818 894 E HN 0.402 nan 8.360 nan 0.000 0.548 895 V N 0.760 120.601 119.914 -0.120 0.000 3.174 895 V HA 0.091 4.211 4.120 -0.001 0.000 0.254 895 V C 1.488 177.550 176.094 -0.054 0.000 1.120 895 V CA 0.484 62.739 62.300 -0.075 0.000 1.114 895 V CB -0.199 31.520 31.823 -0.173 0.000 0.756 895 V HN 0.130 nan 8.190 nan 0.000 0.467 901 H N 0.616 119.664 119.070 -0.036 0.000 2.580 901 H HA 0.629 5.184 4.556 -0.001 0.000 0.322 901 H C -0.456 174.878 175.328 0.010 0.000 1.082 901 H CA -0.378 55.617 56.048 -0.088 0.000 1.383 901 H CB 0.642 30.372 29.762 -0.054 0.000 1.450 901 H HN 0.355 nan 8.280 nan 0.000 0.505 902 Y N 2.683 122.975 120.300 -0.013 0.000 2.641 902 Y HA 0.347 4.896 4.550 -0.000 0.000 0.333 902 Y C -1.713 174.160 175.900 -0.046 0.000 1.174 902 Y CA -1.540 56.585 58.100 0.042 0.000 1.057 902 Y CB 0.348 38.807 38.460 -0.002 0.000 1.322 902 Y HN 0.801 nan 8.280 nan 0.000 0.457 903 N N -0.688 118.210 118.700 0.331 0.000 3.294 903 N HA 0.236 4.975 4.740 -0.001 0.000 0.355 903 N C 0.522 176.104 175.510 0.121 0.000 1.497 903 N CA -0.217 52.935 53.050 0.170 0.000 0.707 903 N CB 0.078 38.613 38.487 0.081 0.000 1.732 903 N HN 0.708 nan 8.380 nan 0.000 0.640 904 E N -0.127 120.040 120.200 -0.054 0.000 2.401 904 E HA -0.131 4.219 4.350 -0.001 0.000 0.199 904 E C 0.319 176.791 176.600 -0.214 0.000 1.023 904 E CA 0.924 57.161 56.400 -0.273 0.000 0.859 904 E CB -0.259 28.968 29.700 -0.788 0.000 0.780 904 E HN 0.423 nan 8.360 nan 0.000 0.523 905 K N 1.188 121.551 120.400 -0.061 0.000 2.362 905 K HA -0.025 4.295 4.320 -0.001 0.000 0.200 905 K C 2.204 178.844 176.600 0.066 0.000 1.046 905 K CA 0.948 57.251 56.287 0.027 0.000 0.952 905 K CB -0.571 31.965 32.500 0.060 0.000 0.753 905 K HN 0.561 nan 8.250 nan 0.000 0.466 906 I N -1.528 119.052 120.570 0.017 0.000 2.676 906 I HA -0.061 4.109 4.170 -0.001 0.000 0.259 906 I C 0.243 176.403 176.117 0.071 0.000 1.194 906 I CA 0.431 61.724 61.300 -0.011 0.000 1.473 906 I CB -0.083 37.804 38.000 -0.189 0.000 1.096 906 I HN -0.207 nan 8.210 nan 0.000 0.443 910 S N 1.362 117.257 115.700 0.324 0.000 2.359 910 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 910 S C 1.620 176.338 174.600 0.196 0.000 1.035 910 S CA 1.805 60.177 58.200 0.286 0.000 1.018 910 S CB -0.543 62.771 63.200 0.190 0.000 0.876 910 S HN 0.419 nan 8.310 nan 0.000 0.448 911 L N 2.218 123.523 121.223 0.136 0.000 2.079 911 L HA -0.016 4.323 4.340 -0.001 0.000 0.210 911 L C 2.243 179.248 176.870 0.224 0.000 1.081 911 L CA 1.997 56.920 54.840 0.139 0.000 0.752 911 L CB -1.367 40.744 42.059 0.087 0.000 0.896 911 L HN 0.307 nan 8.230 nan 0.000 0.433 912 G N -0.084 108.805 108.800 0.149 0.000 2.440 912 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 912 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 912 G C 1.514 176.485 174.900 0.118 0.000 1.154 912 G CA 1.039 46.217 45.100 0.129 0.000 0.767 912 G HN 0.379 nan 8.290 nan 0.000 0.552 913 I N 0.971 121.568 120.570 0.044 0.000 2.252 913 I HA -0.043 4.127 4.170 -0.001 0.000 0.245 913 I C 2.819 179.114 176.117 0.296 0.000 1.102 913 I CA 0.750 62.108 61.300 0.098 0.000 1.385 913 I CB -0.977 37.070 38.000 0.080 0.000 1.064 913 I HN 0.187 nan 8.210 nan 0.000 0.414 914 I N 0.016 120.785 120.570 0.332 0.000 2.226 914 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 914 I C 2.550 178.828 176.117 0.268 0.000 1.100 914 I CA 1.317 62.791 61.300 0.291 0.000 1.374 914 I CB -0.440 37.656 38.000 0.159 0.000 1.057 914 I HN 0.075 nan 8.210 nan 0.000 0.413 915 F N 1.236 121.239 119.950 0.089 0.000 2.146 915 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 915 F C 2.249 177.964 175.800 -0.142 0.000 1.096 915 F CA 1.129 59.094 58.000 -0.057 0.000 1.275 915 F CB -0.798 38.155 39.000 -0.079 0.000 1.008 915 F HN 0.006 nan 8.300 nan 0.000 0.480 916 F N 1.351 121.228 119.950 -0.123 0.000 2.126 916 F HA -0.143 4.383 4.527 -0.000 0.000 0.299 916 F C 1.546 177.247 175.800 -0.166 0.000 1.096 916 F CA 1.307 59.181 58.000 -0.210 0.000 1.255 916 F CB -0.598 38.309 39.000 -0.154 0.000 0.997 916 F HN -0.013 nan 8.300 nan 0.000 0.479 920 Y N 6.263 126.023 120.300 -0.901 0.000 2.338 920 Y HA 0.731 5.281 4.550 -0.000 0.000 0.328 920 Y C -2.758 172.575 175.900 -0.945 0.000 0.965 920 Y CA -2.121 55.438 58.100 -0.901 0.000 1.208 920 Y CB 1.907 39.623 38.460 -1.241 0.000 1.132 920 Y HN -0.049 nan 8.280 nan 0.000 0.469 921 P HA 0.239 nan 4.420 nan 0.000 0.279 921 P C -1.325 175.528 177.300 -0.746 0.000 1.239 921 P CA 0.161 62.809 63.100 -0.754 0.000 0.789 921 P CB 1.171 32.569 31.700 -0.503 0.000 0.933 922 F N 0.232 120.127 119.950 -0.092 0.000 2.480 922 F HA 0.250 4.776 4.527 -0.000 0.000 0.329 922 F C 1.792 177.593 175.800 0.001 0.000 1.091 922 F CA -0.456 57.558 58.000 0.022 0.000 0.972 922 F CB 1.723 40.792 39.000 0.116 0.000 1.150 922 F HN 0.184 nan 8.300 nan 0.000 0.467 923 S N -0.188 115.637 115.700 0.209 0.000 2.406 923 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 923 S C 0.519 175.182 174.600 0.105 0.000 1.030 923 S CA 0.994 59.259 58.200 0.108 0.000 0.958 923 S CB 0.002 63.247 63.200 0.075 0.000 0.811 923 S HN 0.795 nan 8.310 nan 0.000 0.489 924 T N -1.253 113.373 114.554 0.119 0.000 2.894 924 T HA 0.669 5.018 4.350 -0.001 0.000 0.309 924 T C 0.222 174.941 174.700 0.031 0.000 1.208 924 T CA -0.495 61.644 62.100 0.064 0.000 1.016 924 T CB 1.392 70.282 68.868 0.037 0.000 1.192 924 T HN 0.122 nan 8.240 nan 0.000 0.491 928 R N 1.279 121.534 120.500 -0.409 0.000 2.083 928 R HA -0.081 4.259 4.340 -0.001 0.000 0.237 928 R C 2.074 178.065 176.300 -0.516 0.000 1.137 928 R CA 1.883 57.363 56.100 -1.032 0.000 0.951 928 R CB -0.147 29.525 30.300 -1.048 0.000 0.851 928 R HN 0.106 nan 8.270 nan 0.000 0.434 929 V N 1.967 121.702 119.914 -0.298 0.000 2.287 929 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 929 V C 1.963 177.955 176.094 -0.169 0.000 1.053 929 V CA 2.050 64.228 62.300 -0.203 0.000 1.027 929 V CB -0.619 31.123 31.823 -0.135 0.000 0.646 929 V HN 0.447 nan 8.190 nan 0.000 0.447 930 N N 0.234 118.856 118.700 -0.130 0.000 2.058 930 N HA -0.108 4.631 4.740 -0.001 0.000 0.191 930 N C 1.822 177.266 175.510 -0.111 0.000 1.037 930 N CA 1.762 54.755 53.050 -0.094 0.000 0.848 930 N CB -0.402 38.055 38.487 -0.051 0.000 1.021 930 N HN 0.415 nan 8.380 nan 0.000 0.422 931 I N 1.204 121.714 120.570 -0.100 0.000 2.163 931 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 931 I C 2.129 178.100 176.117 -0.244 0.000 1.085 931 I CA 0.991 62.229 61.300 -0.105 0.000 1.347 931 I CB -0.289 37.774 38.000 0.104 0.000 1.044 931 I HN 0.078 nan 8.210 nan 0.000 0.408 932 L N 0.153 121.227 121.223 -0.248 0.000 2.141 932 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 932 L C 2.523 179.241 176.870 -0.253 0.000 1.094 932 L CA 1.135 55.797 54.840 -0.297 0.000 0.763 932 L CB -0.452 41.450 42.059 -0.262 0.000 0.908 932 L HN 0.140 nan 8.230 nan 0.000 0.437 933 K N 0.230 120.515 120.400 -0.193 0.000 2.057 933 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 933 K C 2.150 178.669 176.600 -0.136 0.000 1.049 933 K CA 1.169 57.371 56.287 -0.141 0.000 0.931 933 K CB 0.032 32.466 32.500 -0.111 0.000 0.714 933 K HN 0.039 nan 8.250 nan 0.000 0.440 934 K N 0.040 120.343 120.400 -0.161 0.000 2.097 934 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 934 K C 1.959 178.432 176.600 -0.211 0.000 1.049 934 K CA 0.876 57.069 56.287 -0.156 0.000 0.933 934 K CB -0.261 32.148 32.500 -0.151 0.000 0.717 934 K HN 0.084 nan 8.250 nan 0.000 0.442 935 L N 1.383 122.403 121.223 -0.337 0.000 2.109 935 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 935 L C 2.059 178.785 176.870 -0.240 0.000 1.086 935 L CA 1.501 56.064 54.840 -0.463 0.000 0.760 935 L CB -0.182 41.400 42.059 -0.794 0.000 0.910 935 L HN 0.016 nan 8.230 nan 0.000 0.437 936 R N -0.666 119.747 120.500 -0.144 0.000 2.236 936 R HA 0.045 4.385 4.340 -0.001 0.000 0.208 936 R C 1.146 177.533 176.300 0.145 0.000 1.036 936 R CA 0.565 56.684 56.100 0.032 0.000 1.001 936 R CB -0.363 29.930 30.300 -0.012 0.000 0.896 936 R HN 0.508 nan 8.270 nan 0.000 0.464 937 S N 0.154 115.887 115.700 0.055 0.000 2.596 937 S HA 0.006 4.475 4.470 -0.001 0.000 0.260 937 S C 1.706 176.350 174.600 0.074 0.000 1.336 937 S CA -0.307 57.937 58.200 0.074 0.000 0.993 937 S CB 1.293 64.486 63.200 -0.013 0.000 0.923 937 S HN 0.062 nan 8.310 nan 0.000 0.567 938 V N -0.953 118.970 119.914 0.014 0.000 2.594 938 V HA -0.068 4.051 4.120 -0.001 0.000 0.253 938 V C 1.949 177.917 176.094 -0.210 0.000 1.069 938 V CA 2.006 64.191 62.300 -0.192 0.000 1.082 938 V CB -1.517 30.256 31.823 -0.083 0.000 0.680 938 V HN 0.800 nan 8.190 nan 0.000 0.469 939 S N -0.072 115.562 115.700 -0.110 0.000 2.496 939 S HA 0.343 4.813 4.470 -0.001 0.000 0.224 939 S C 0.867 175.420 174.600 -0.078 0.000 0.996 939 S CA 0.517 58.666 58.200 -0.085 0.000 0.927 939 S CB -0.623 62.545 63.200 -0.054 0.000 0.774 939 S HN 0.698 nan 8.310 nan 0.000 0.524 940 I N 2.323 122.838 120.570 -0.092 0.000 7.174 940 I HA -0.246 3.924 4.170 -0.001 0.000 0.126 940 I C -0.586 175.495 176.117 -0.061 0.000 1.730 940 I CA 0.304 61.550 61.300 -0.091 0.000 2.263 940 I CB -1.340 36.633 38.000 -0.045 0.000 3.407 940 I HN 0.336 nan 8.210 nan 0.000 0.233 941 E N 3.703 123.835 120.200 -0.113 0.000 2.197 941 E HA 0.610 4.960 4.350 -0.001 0.000 0.281 941 E C -0.416 176.085 176.600 -0.164 0.000 0.995 941 E CA -0.688 55.682 56.400 -0.049 0.000 0.808 941 E CB 1.240 30.910 29.700 -0.049 0.000 1.093 941 E HN 0.215 nan 8.360 nan 0.000 0.394 942 F N 2.952 122.758 119.950 -0.241 0.000 2.370 942 F HA 0.271 4.797 4.527 -0.001 0.000 0.324 942 F C -1.496 174.211 175.800 -0.156 0.000 1.116 942 F CA -2.161 55.654 58.000 -0.309 0.000 1.123 942 F CB 0.608 39.347 39.000 -0.435 0.000 1.238 942 F HN 0.286 nan 8.300 nan 0.000 0.536 943 P HA 0.046 nan 4.420 nan 0.000 0.268 943 P C -2.375 175.040 177.300 0.192 0.000 1.205 943 P CA -1.045 62.115 63.100 0.100 0.000 0.771 943 P CB 0.392 32.137 31.700 0.074 0.000 0.858 944 P HA -0.183 nan 4.420 nan 0.000 0.217 944 P C 0.929 178.325 177.300 0.161 0.000 1.148 944 P CA 1.575 64.753 63.100 0.131 0.000 0.828 944 P CB -0.131 31.623 31.700 0.091 0.000 0.783 945 D N -1.674 118.846 120.400 0.200 0.000 2.340 945 D HA -0.086 4.553 4.640 -0.001 0.000 0.220 945 D C 0.273 176.707 176.300 0.224 0.000 1.039 945 D CA -0.460 53.649 54.000 0.181 0.000 0.866 945 D CB -1.012 39.885 40.800 0.162 0.000 0.913 945 D HN 0.129 nan 8.370 nan 0.000 0.523 946 F N 2.475 122.528 119.950 0.171 0.000 2.571 946 F HA 0.035 4.562 4.527 -0.000 0.000 0.384 946 F C 0.663 176.504 175.800 0.068 0.000 1.058 946 F CA -0.351 57.754 58.000 0.174 0.000 1.200 946 F CB 0.451 39.558 39.000 0.177 0.000 1.077 946 F HN -0.243 nan 8.300 nan 0.000 0.558 947 D N 5.712 125.880 120.400 -0.386 0.000 2.441 947 D HA -0.031 4.608 4.640 -0.001 0.000 0.243 947 D C 0.761 176.955 176.300 -0.175 0.000 1.257 947 D CA 0.171 54.021 54.000 -0.250 0.000 1.027 947 D CB 0.146 40.773 40.800 -0.288 0.000 1.084 947 D HN 0.596 nan 8.370 nan 0.000 0.514 948 D N 2.095 122.527 120.400 0.053 0.000 2.182 948 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 948 D C 1.396 177.708 176.300 0.020 0.000 0.986 948 D CA 1.073 55.134 54.000 0.102 0.000 0.847 948 D CB 0.206 41.044 40.800 0.062 0.000 0.942 948 D HN 0.400 nan 8.370 nan 0.000 0.467 949 N N -0.133 118.559 118.700 -0.015 0.000 2.173 949 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 949 N C 0.838 176.334 175.510 -0.023 0.000 1.025 949 N CA 0.580 53.619 53.050 -0.020 0.000 0.852 949 N CB 0.097 38.570 38.487 -0.023 0.000 0.998 949 N HN 0.131 nan 8.380 nan 0.000 0.427 953 V N 2.190 122.148 119.914 0.074 0.000 2.719 953 V HA -0.014 4.106 4.120 -0.001 0.000 0.252 953 V C 1.661 177.890 176.094 0.224 0.000 1.065 953 V CA 1.950 64.291 62.300 0.069 0.000 1.086 953 V CB -0.045 31.823 31.823 0.075 0.000 0.700 953 V HN 0.433 nan 8.190 nan 0.000 0.467 954 E N 1.290 121.655 120.200 0.275 0.000 2.152 954 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 954 E C 2.067 178.742 176.600 0.125 0.000 0.983 954 E CA 1.500 58.009 56.400 0.182 0.000 0.818 954 E CB -0.415 29.137 29.700 -0.247 0.000 0.758 954 E HN 0.735 nan 8.360 nan 0.000 0.467 955 K N 1.641 122.102 120.400 0.102 0.000 2.057 955 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 955 K C 2.335 178.889 176.600 -0.078 0.000 1.050 955 K CA 1.151 57.399 56.287 -0.066 0.000 0.935 955 K CB 0.038 32.396 32.500 -0.236 0.000 0.715 955 K HN -0.044 nan 8.250 nan 0.000 0.439 956 K N 0.854 121.215 120.400 -0.065 0.000 2.032 956 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 956 K C 2.088 178.718 176.600 0.050 0.000 1.048 956 K CA 1.694 57.925 56.287 -0.093 0.000 0.927 956 K CB -0.151 32.190 32.500 -0.264 0.000 0.712 956 K HN 0.178 nan 8.250 nan 0.000 0.441 957 I N 0.939 121.606 120.570 0.163 0.000 2.179 957 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 957 I C 2.313 178.617 176.117 0.311 0.000 1.088 957 I CA 1.151 62.651 61.300 0.333 0.000 1.357 957 I CB -0.191 38.072 38.000 0.437 0.000 1.051 957 I HN 0.178 nan 8.210 nan 0.000 0.409 958 I N 0.005 120.755 120.570 0.300 0.000 2.226 958 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 958 I C 2.738 178.987 176.117 0.221 0.000 1.100 958 I CA 0.984 62.454 61.300 0.284 0.000 1.374 958 I CB -0.450 37.734 38.000 0.306 0.000 1.057 958 I HN 0.212 nan 8.210 nan 0.000 0.413 959 R N 1.241 121.894 120.500 0.256 0.000 2.096 959 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 959 R C 2.137 178.529 176.300 0.154 0.000 1.127 959 R CA 1.583 57.814 56.100 0.217 0.000 0.968 959 R CB -0.674 29.703 30.300 0.128 0.000 0.861 959 R HN 0.385 nan 8.270 nan 0.000 0.440 960 L N 0.189 121.515 121.223 0.173 0.000 2.109 960 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 960 L C 2.371 179.347 176.870 0.178 0.000 1.086 960 L CA 0.836 55.787 54.840 0.185 0.000 0.760 960 L CB -0.314 41.895 42.059 0.251 0.000 0.910 960 L HN 0.131 nan 8.230 nan 0.000 0.437 961 L N 0.065 121.394 121.223 0.177 0.000 2.217 961 L HA -0.107 4.233 4.340 -0.001 0.000 0.211 961 L C 2.038 178.943 176.870 0.059 0.000 1.107 961 L CA 0.879 55.807 54.840 0.146 0.000 0.783 961 L CB -0.197 41.962 42.059 0.168 0.000 0.919 961 L HN 0.352 nan 8.230 nan 0.000 0.442 962 I N -3.873 116.683 120.570 -0.023 0.000 3.891 962 I HA 0.174 4.343 4.170 -0.001 0.000 0.331 962 I C 0.399 176.632 176.117 0.194 0.000 1.406 962 I CA -0.440 60.744 61.300 -0.194 0.000 1.139 962 I CB -0.245 37.482 38.000 -0.456 0.000 1.056 962 I HN 0.006 nan 8.210 nan 0.000 0.399 963 D N 2.082 122.616 120.400 0.223 0.000 2.424 963 D HA -0.045 4.595 4.640 -0.001 0.000 0.244 963 D C 0.720 177.246 176.300 0.376 0.000 1.134 963 D CA 0.263 54.413 54.000 0.250 0.000 0.881 963 D CB 0.603 41.506 40.800 0.172 0.000 1.191 963 D HN 0.444 nan 8.370 nan 0.000 0.445 964 H N 1.701 120.853 119.070 0.137 0.000 2.545 964 H HA -0.094 4.462 4.556 -0.001 0.000 0.282 964 H C 0.019 175.385 175.328 0.062 0.000 1.020 964 H CA 0.185 56.290 56.048 0.096 0.000 1.243 964 H CB 0.495 30.287 29.762 0.050 0.000 1.377 964 H HN 0.318 nan 8.280 nan 0.000 0.581 965 D N 1.140 121.653 120.400 0.188 0.000 2.428 965 D HA 0.041 4.680 4.640 -0.001 0.000 0.221 965 D C -1.437 174.931 176.300 0.113 0.000 1.123 965 D CA -2.773 51.298 54.000 0.118 0.000 0.869 965 D CB 1.258 42.112 40.800 0.090 0.000 1.032 965 D HN 0.035 nan 8.370 nan 0.000 0.506 966 P HA -0.228 nan 4.420 nan 0.000 0.217 966 P C 0.624 177.976 177.300 0.087 0.000 1.151 966 P CA 1.292 64.449 63.100 0.095 0.000 0.849 966 P CB 0.208 31.954 31.700 0.078 0.000 0.787 967 N N -0.192 118.551 118.700 0.072 0.000 2.289 967 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 967 N C 1.620 177.171 175.510 0.068 0.000 1.016 967 N CA 0.791 53.877 53.050 0.061 0.000 0.872 967 N CB -0.224 38.290 38.487 0.045 0.000 0.973 967 N HN 0.324 nan 8.380 nan 0.000 0.433 968 K N 0.456 120.906 120.400 0.083 0.000 2.379 968 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 968 K C 0.125 176.791 176.600 0.110 0.000 1.031 968 K CA 0.011 56.352 56.287 0.091 0.000 1.037 968 K CB 0.381 32.937 32.500 0.092 0.000 0.824 968 K HN 0.034 nan 8.250 nan 0.000 0.516 969 R N 2.696 123.268 120.500 0.119 0.000 2.316 969 R HA 0.072 4.412 4.340 -0.001 0.000 0.314 969 R C -2.389 173.984 176.300 0.121 0.000 1.069 969 R CA -1.546 54.636 56.100 0.138 0.000 0.959 969 R CB 0.392 30.785 30.300 0.155 0.000 0.987 969 R HN 0.008 nan 8.270 nan 0.000 0.446 970 P HA 0.023 nan 4.420 nan 0.000 0.271 970 P C -0.030 177.330 177.300 0.101 0.000 1.216 970 P CA -0.136 63.026 63.100 0.103 0.000 0.771 970 P CB 1.011 32.778 31.700 0.112 0.000 0.864 971 G N 1.640 110.489 108.800 0.080 0.000 2.651 971 G HA2 0.295 4.255 3.960 -0.001 0.000 0.260 971 G HA3 0.295 4.255 3.960 -0.001 0.000 0.260 971 G C 1.218 176.166 174.900 0.080 0.000 1.216 971 G CA 0.030 45.190 45.100 0.101 0.000 0.913 971 G HN 0.497 nan 8.290 nan 0.000 0.535 972 A N 0.145 123.020 122.820 0.090 0.000 1.930 972 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 972 A C 2.371 179.947 177.584 -0.014 0.000 1.175 972 A CA 1.992 54.027 52.037 -0.002 0.000 0.627 972 A CB -0.354 18.605 19.000 -0.068 0.000 0.815 972 A HN 0.539 nan 8.150 nan 0.000 0.443 973 R N -0.302 120.205 120.500 0.012 0.000 2.115 973 R HA -0.030 4.310 4.340 -0.001 0.000 0.226 973 R C 1.970 178.260 176.300 -0.016 0.000 1.100 973 R CA 2.219 58.321 56.100 0.003 0.000 0.980 973 R CB -1.396 28.915 30.300 0.019 0.000 0.875 973 R HN 0.404 nan 8.270 nan 0.000 0.445 974 T N 0.861 115.407 114.554 -0.013 0.000 2.788 974 T HA -0.035 4.315 4.350 -0.001 0.000 0.268 974 T C 1.615 176.261 174.700 -0.090 0.000 1.044 974 T CA 1.347 63.419 62.100 -0.046 0.000 1.139 974 T CB -0.107 68.745 68.868 -0.026 0.000 0.867 974 T HN 0.140 nan 8.240 nan 0.000 0.454 975 L N 0.266 121.462 121.223 -0.046 0.000 2.072 975 L HA 0.029 4.369 4.340 -0.001 0.000 0.205 975 L C 2.370 179.215 176.870 -0.040 0.000 1.079 975 L CA 0.959 55.779 54.840 -0.034 0.000 0.752 975 L CB -0.427 41.680 42.059 0.079 0.000 0.906 975 L HN 0.271 nan 8.230 nan 0.000 0.436 976 L N -0.212 120.991 121.223 -0.033 0.000 2.131 976 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 976 L C 1.755 178.598 176.870 -0.046 0.000 1.092 976 L CA 0.992 55.820 54.840 -0.020 0.000 0.759 976 L CB -0.446 41.605 42.059 -0.013 0.000 0.903 976 L HN 0.369 nan 8.230 nan 0.000 0.435 977 N N -0.853 117.802 118.700 -0.075 0.000 2.336 977 N HA -0.046 4.694 4.740 -0.001 0.000 0.189 977 N C 1.921 177.326 175.510 -0.175 0.000 1.113 977 N CA 0.895 53.889 53.050 -0.093 0.000 0.858 977 N CB 0.212 38.656 38.487 -0.071 0.000 0.970 977 N HN 0.320 nan 8.380 nan 0.000 0.471 978 S N -0.189 115.341 115.700 -0.283 0.000 2.423 978 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 978 S C 1.673 175.971 174.600 -0.503 0.000 1.014 978 S CA 1.241 59.090 58.200 -0.585 0.000 0.965 978 S CB -0.272 62.283 63.200 -1.075 0.000 0.785 978 S HN 0.372 nan 8.310 nan 0.000 0.495 979 G N -0.312 108.346 108.800 -0.236 0.000 2.176 979 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.253 979 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.253 979 G C 0.429 175.389 174.900 0.100 0.000 0.979 979 G CA 0.304 45.362 45.100 -0.069 0.000 0.641 979 G HN 0.486 nan 8.290 nan 0.000 0.530 980 W N 0.799 122.104 121.300 0.008 0.000 2.863 980 W HA 0.476 5.136 4.660 -0.001 0.000 0.258 980 W C 1.458 177.905 176.519 -0.119 0.000 1.298 980 W CA -0.176 57.162 57.345 -0.011 0.000 1.451 980 W CB -0.583 28.918 29.460 0.068 0.000 1.107 980 W HN 0.203 nan 8.180 nan 0.000 0.641 981 L N 1.767 123.047 121.223 0.094 0.000 2.418 981 L HA 0.267 4.607 4.340 -0.001 0.000 0.265 981 L C -1.665 175.048 176.870 -0.262 0.000 1.143 981 L CA -1.996 52.750 54.840 -0.155 0.000 0.809 981 L CB -0.639 41.457 42.059 0.061 0.000 1.124 981 L HN -0.501 nan 8.230 nan 0.000 0.456 982 P HA -0.069 nan 4.420 nan 0.000 0.264 982 P C -0.354 176.859 177.300 -0.145 0.000 1.183 982 P CA -0.089 62.810 63.100 -0.336 0.000 0.763 982 P CB 0.499 31.956 31.700 -0.405 0.000 0.807 983 V N 5.021 124.877 119.914 -0.096 0.000 2.540 983 V HA 0.154 4.273 4.120 -0.001 0.000 0.297 983 V C 0.365 176.442 176.094 -0.028 0.000 1.024 983 V CA 1.144 63.416 62.300 -0.046 0.000 1.105 983 V CB -1.152 30.651 31.823 -0.033 0.000 0.938 983 V HN 0.797 nan 8.190 nan 0.000 0.482 984 K N 0.000 120.395 120.400 -0.009 0.000 2.780 984 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 984 K CA 0.000 56.292 56.287 0.008 0.000 0.838 984 K CB 0.000 32.508 32.500 0.013 0.000 1.064 984 K HN 0.000 nan 8.250 nan 0.000 0.543