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_C 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 XXXXXXRRNF VXXXXXXKKK STLFIQXEYC DATA SEQUENCE ENRTLYDLIH SENLNQQRDE YWRLFRQILE ALSYIHSQGI IHRNLKPXNI DATA SEQUENCE FIDESRNVKI GDFGLAKNVX XXXXXXXXXX XXXXXXXXXX TSAIGTAXYV DATA SEQUENCE ATEVLDGTGH YNEKIDXYSL GIIFFEXIYP FSTGXERVNI LKKLRSVSIE DATA SEQUENCE FPPDFDDNKX 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 0.000 174.591 174.600 -0.015 0.000 1.055 592 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 592 S CB 0.000 63.207 63.200 0.011 0.000 0.593 593 L N 2.576 123.800 121.223 0.002 0.000 2.416 593 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 593 L C 1.671 178.506 176.870 -0.058 0.000 1.093 593 L CA -0.431 54.401 54.840 -0.014 0.000 0.801 593 L CB 0.563 42.649 42.059 0.044 0.000 1.191 593 L HN 0.248 nan 8.230 nan 0.000 0.459 594 R N 0.406 120.810 120.500 -0.160 0.000 2.134 594 R HA -0.294 4.045 4.340 -0.000 0.000 0.248 594 R C 1.988 178.231 176.300 -0.095 0.000 1.143 594 R CA 2.294 58.221 56.100 -0.288 0.000 0.957 594 R CB -0.381 29.457 30.300 -0.769 0.000 0.867 594 R HN 0.629 nan 8.270 nan 0.000 0.441 595 Y N 0.406 120.629 120.300 -0.129 0.000 2.089 595 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 595 Y C 2.212 178.176 175.900 0.107 0.000 1.139 595 Y CA 1.594 59.694 58.100 -0.000 0.000 1.123 595 Y CB -0.853 37.355 38.460 -0.421 0.000 0.980 595 Y HN 0.226 nan 8.280 nan 0.000 0.493 596 A N -0.467 122.333 122.820 -0.033 0.000 1.908 596 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 596 A C 2.470 179.992 177.584 -0.102 0.000 1.181 596 A CA 2.705 54.684 52.037 -0.096 0.000 0.627 596 A CB -1.330 17.674 19.000 0.008 0.000 0.818 596 A HN 0.602 nan 8.150 nan 0.000 0.445 597 S N -0.753 114.901 115.700 -0.077 0.000 2.414 597 S HA -0.070 4.399 4.470 -0.000 0.000 0.227 597 S C 1.113 175.633 174.600 -0.135 0.000 1.022 597 S CA 1.195 59.338 58.200 -0.095 0.000 0.958 597 S CB -0.230 62.915 63.200 -0.092 0.000 0.797 597 S HN 0.470 nan 8.310 nan 0.000 0.493 598 D N 0.044 120.356 120.400 -0.147 0.000 2.366 598 D HA 0.352 4.992 4.640 -0.000 0.000 0.205 598 D C -0.552 175.434 176.300 -0.522 0.000 1.022 598 D CA 0.267 54.077 54.000 -0.318 0.000 0.868 598 D CB 0.132 40.698 40.800 -0.390 0.000 0.953 598 D HN 0.371 nan 8.370 nan 0.000 0.514 599 F N 0.487 120.318 119.950 -0.199 0.000 2.561 599 F HA 0.332 4.859 4.527 -0.000 0.000 0.321 599 F C 0.348 176.016 175.800 -0.221 0.000 1.065 599 F CA -1.164 56.729 58.000 -0.178 0.000 0.934 599 F CB 1.917 40.821 39.000 -0.161 0.000 1.215 599 F HN -0.393 nan 8.300 nan 0.000 0.471 600 E N 2.139 122.389 120.200 0.084 0.000 2.186 600 E HA 0.170 4.520 4.350 -0.000 0.000 0.255 600 E C -1.025 175.627 176.600 0.087 0.000 0.881 600 E CA -0.474 55.948 56.400 0.038 0.000 0.752 600 E CB 0.958 30.679 29.700 0.035 0.000 1.176 600 E HN 0.720 nan 8.360 nan 0.000 0.421 601 E N 4.304 124.545 120.200 0.068 0.000 2.376 601 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 601 E C 0.405 177.032 176.600 0.045 0.000 1.009 601 E CA 0.140 56.605 56.400 0.109 0.000 0.902 601 E CB 0.771 30.567 29.700 0.159 0.000 0.972 601 E HN 0.663 nan 8.360 nan 0.000 0.439 602 I N 2.750 123.318 120.570 -0.003 0.000 2.900 602 I HA 0.268 4.438 4.170 -0.000 0.000 0.251 602 I C 0.635 176.730 176.117 -0.037 0.000 1.102 602 I CA 0.218 61.482 61.300 -0.060 0.000 1.457 602 I CB 0.379 38.256 38.000 -0.205 0.000 1.285 602 I HN 0.496 nan 8.210 nan 0.000 0.459 603 A N -0.067 122.733 122.820 -0.033 0.000 2.599 603 A HA 0.643 4.963 4.320 -0.000 0.000 0.290 603 A C -1.368 176.226 177.584 0.018 0.000 1.101 603 A CA -0.375 51.659 52.037 -0.005 0.000 0.674 603 A CB 1.253 20.245 19.000 -0.014 0.000 1.277 603 A HN -0.164 nan 8.150 nan 0.000 0.419 604 V N 2.093 122.023 119.914 0.026 0.000 2.385 604 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 604 V C 1.001 177.119 176.094 0.040 0.000 1.043 604 V CA -0.024 62.295 62.300 0.032 0.000 0.906 604 V CB 0.768 32.605 31.823 0.023 0.000 0.995 604 V HN 0.782 nan 8.190 nan 0.000 0.467 605 L N 3.943 125.199 121.223 0.055 0.000 2.270 605 L HA 0.386 4.726 4.340 -0.000 0.000 0.210 605 L C 1.087 177.993 176.870 0.060 0.000 1.104 605 L CA 0.959 55.846 54.840 0.077 0.000 0.804 605 L CB 0.001 42.129 42.059 0.115 0.000 0.937 605 L HN 0.808 nan 8.230 nan 0.000 0.450 606 G N -1.056 107.768 108.800 0.040 0.000 2.547 606 G HA2 0.349 4.309 3.960 -0.000 0.000 0.291 606 G HA3 0.349 4.309 3.960 -0.000 0.000 0.291 606 G C -1.673 173.231 174.900 0.007 0.000 1.471 606 G CA -0.545 44.571 45.100 0.027 0.000 0.798 606 G HN -0.209 nan 8.290 nan 0.000 0.504 607 Q N 0.387 120.184 119.800 -0.005 0.000 2.372 607 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 607 Q C 0.503 176.485 176.000 -0.029 0.000 0.993 607 Q CA -0.427 55.362 55.803 -0.023 0.000 0.854 607 Q CB 1.848 30.568 28.738 -0.030 0.000 1.231 607 Q HN 0.778 nan 8.270 nan 0.000 0.462 608 G N 0.806 109.587 108.800 -0.032 0.000 2.543 608 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 608 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 608 G C 0.673 175.520 174.900 -0.089 0.000 1.310 608 G CA 0.120 45.204 45.100 -0.027 0.000 1.025 608 G HN 0.594 nan 8.290 nan 0.000 0.502 609 A N -1.071 121.681 122.820 -0.113 0.000 1.929 609 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 609 A C 1.227 178.415 177.584 -0.660 0.000 1.176 609 A CA 0.978 52.782 52.037 -0.389 0.000 0.628 609 A CB -0.205 18.551 19.000 -0.407 0.000 0.816 609 A HN 0.479 nan 8.150 nan 0.000 0.444 610 F N -1.175 118.757 119.950 -0.029 0.000 2.805 610 F HA 0.527 5.053 4.527 -0.000 0.000 0.317 610 F C 0.879 176.626 175.800 -0.089 0.000 1.146 610 F CA 0.305 58.274 58.000 -0.051 0.000 1.265 610 F CB 0.837 39.834 39.000 -0.004 0.000 0.992 610 F HN 0.390 nan 8.300 nan 0.000 0.511 611 G N -0.140 108.664 108.800 0.006 0.000 2.324 611 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 611 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 611 G C -1.854 173.007 174.900 -0.066 0.000 1.297 611 G CA -0.971 44.094 45.100 -0.058 0.000 0.853 611 G HN -0.022 nan 8.290 nan 0.000 0.535 612 Q N -1.358 118.388 119.800 -0.090 0.000 2.359 612 Q HA 0.720 5.060 4.340 -0.000 0.000 0.275 612 Q C -0.946 175.012 176.000 -0.070 0.000 1.082 612 Q CA -1.059 54.707 55.803 -0.061 0.000 0.849 612 Q CB 3.036 31.747 28.738 -0.044 0.000 1.377 612 Q HN 0.366 nan 8.270 nan 0.000 0.452 613 V N 1.810 121.707 119.914 -0.028 0.000 2.384 613 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 613 V C -0.317 175.785 176.094 0.013 0.000 1.020 613 V CA -0.579 61.713 62.300 -0.014 0.000 0.850 613 V CB 1.365 33.202 31.823 0.023 0.000 0.987 613 V HN 0.599 nan 8.190 nan 0.000 0.436 614 V N 2.339 122.264 119.914 0.018 0.000 2.960 614 V HA 0.700 4.819 4.120 -0.000 0.000 0.315 614 V C -0.462 175.674 176.094 0.069 0.000 1.087 614 V CA -1.160 61.171 62.300 0.051 0.000 0.982 614 V CB 1.930 33.799 31.823 0.076 0.000 1.039 614 V HN 0.808 nan 8.190 nan 0.000 0.437 615 K N 2.048 122.467 120.400 0.032 0.000 2.201 615 K HA 0.819 5.139 4.320 -0.000 0.000 0.278 615 K C -0.486 176.083 176.600 -0.051 0.000 1.027 615 K CA 0.082 56.330 56.287 -0.066 0.000 0.909 615 K CB 1.295 33.662 32.500 -0.221 0.000 1.062 615 K HN 1.369 nan 8.250 nan 0.000 0.465 616 A N 3.998 126.833 122.820 0.026 0.000 2.549 616 A HA 0.422 4.742 4.320 -0.000 0.000 0.297 616 A C -1.449 176.345 177.584 0.350 0.000 1.061 616 A CA -0.896 51.257 52.037 0.194 0.000 0.690 616 A CB 1.426 20.656 19.000 0.384 0.000 1.287 616 A HN 0.840 nan 8.150 nan 0.000 0.402 617 R N 2.024 122.729 120.500 0.341 0.000 2.265 617 R HA 0.221 4.561 4.340 -0.000 0.000 0.319 617 R C -0.785 175.646 176.300 0.218 0.000 1.006 617 R CA -0.528 55.818 56.100 0.410 0.000 0.880 617 R CB 0.625 31.149 30.300 0.374 0.000 1.077 617 R HN 0.796 nan 8.270 nan 0.000 0.454 618 N N 3.495 122.286 118.700 0.152 0.000 2.401 618 N HA 0.017 4.756 4.740 -0.000 0.000 0.255 618 N C 0.454 175.814 175.510 -0.249 0.000 1.110 618 N CA 0.197 53.027 53.050 -0.367 0.000 0.949 618 N CB 1.570 39.935 38.487 -0.203 0.000 1.110 618 N HN 0.739 nan 8.380 nan 0.000 0.490 619 A N 4.682 127.310 122.820 -0.321 0.000 2.076 619 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 619 A C 2.035 179.514 177.584 -0.176 0.000 1.160 619 A CA 0.880 52.799 52.037 -0.196 0.000 0.653 619 A CB -0.164 18.725 19.000 -0.186 0.000 0.801 619 A HN 0.778 nan 8.150 nan 0.000 0.455 620 L N -0.836 120.253 121.223 -0.224 0.000 2.492 620 L HA -0.015 4.325 4.340 -0.000 0.000 0.223 620 L C 1.016 177.818 176.870 -0.114 0.000 1.132 620 L CA 1.219 55.959 54.840 -0.166 0.000 0.850 620 L CB -0.024 41.919 42.059 -0.193 0.000 0.966 620 L HN 0.648 nan 8.230 nan 0.000 0.454 621 D N -4.557 115.789 120.400 -0.091 0.000 2.530 621 D HA 0.008 4.648 4.640 -0.000 0.000 0.253 621 D C 0.630 176.903 176.300 -0.045 0.000 1.338 621 D CA 0.250 54.220 54.000 -0.049 0.000 0.806 621 D CB 0.253 41.043 40.800 -0.015 0.000 1.160 621 D HN -0.119 nan 8.370 nan 0.000 0.514 622 S N -0.577 115.088 115.700 -0.059 0.000 3.270 622 S HA -0.242 4.228 4.470 -0.000 0.000 0.293 622 S C 0.415 174.933 174.600 -0.137 0.000 1.278 622 S CA 0.838 58.987 58.200 -0.085 0.000 1.038 622 S CB -1.327 61.815 63.200 -0.097 0.000 1.218 622 S HN 0.566 nan 8.310 nan 0.000 0.659 623 R N -0.503 119.956 120.500 -0.067 0.000 2.596 623 R HA 0.603 4.943 4.340 -0.000 0.000 0.267 623 R C -0.143 176.087 176.300 -0.117 0.000 1.026 623 R CA -0.585 55.397 56.100 -0.196 0.000 1.087 623 R CB 0.742 30.912 30.300 -0.216 0.000 1.132 623 R HN 0.317 nan 8.270 nan 0.000 0.531 624 Y N 0.313 120.424 120.300 -0.314 0.000 2.335 624 Y HA 0.298 4.848 4.550 -0.000 0.000 0.323 624 Y C -0.276 175.308 175.900 -0.527 0.000 1.224 624 Y CA -0.589 57.335 58.100 -0.293 0.000 1.241 624 Y CB 1.149 39.368 38.460 -0.400 0.000 1.235 624 Y HN 0.398 nan 8.280 nan 0.000 0.492 625 Y N -0.277 120.174 120.300 0.252 0.000 2.625 625 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 625 Y C -0.651 175.366 175.900 0.196 0.000 1.123 625 Y CA -1.444 56.822 58.100 0.276 0.000 1.046 625 Y CB 1.758 40.428 38.460 0.350 0.000 1.299 625 Y HN 0.537 nan 8.280 nan 0.000 0.464 626 A N 2.783 125.822 122.820 0.364 0.000 2.253 626 A HA 0.675 4.995 4.320 -0.000 0.000 0.316 626 A C -1.154 176.497 177.584 0.111 0.000 1.327 626 A CA -0.455 51.711 52.037 0.215 0.000 0.917 626 A CB -0.230 18.861 19.000 0.152 0.000 1.162 626 A HN 0.481 nan 8.150 nan 0.000 0.535 627 I N 2.337 122.942 120.570 0.058 0.000 2.315 627 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 627 I C 0.386 176.433 176.117 -0.118 0.000 1.006 627 I CA -0.251 61.013 61.300 -0.059 0.000 1.265 627 I CB 1.225 39.175 38.000 -0.085 0.000 1.387 627 I HN 0.682 nan 8.210 nan 0.000 0.475 628 K N 6.903 127.198 120.400 -0.175 0.000 2.240 628 K HA 0.377 4.697 4.320 -0.000 0.000 0.271 628 K C -0.655 175.739 176.600 -0.343 0.000 1.018 628 K CA -0.591 55.586 56.287 -0.183 0.000 0.874 628 K CB 0.943 33.381 32.500 -0.103 0.000 1.098 628 K HN 0.468 nan 8.250 nan 0.000 0.458 629 K N 5.409 125.577 120.400 -0.388 0.000 2.240 629 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 629 K C -0.569 175.823 176.600 -0.347 0.000 1.018 629 K CA -0.409 55.517 56.287 -0.603 0.000 0.874 629 K CB 1.223 33.339 32.500 -0.640 0.000 1.098 629 K HN 0.492 nan 8.250 nan 0.000 0.458 630 I N 3.369 123.740 120.570 -0.331 0.000 2.420 630 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 630 I C -0.256 175.785 176.117 -0.127 0.000 1.019 630 I CA -0.698 60.522 61.300 -0.134 0.000 1.130 630 I CB 1.396 39.341 38.000 -0.092 0.000 1.262 630 I HN 0.429 nan 8.210 nan 0.000 0.454 631 R N 5.793 126.265 120.500 -0.045 0.000 2.294 631 R HA 0.550 4.890 4.340 -0.000 0.000 0.319 631 R C -1.008 175.317 176.300 0.040 0.000 0.984 631 R CA -0.222 55.859 56.100 -0.033 0.000 0.861 631 R CB 0.803 31.072 30.300 -0.052 0.000 1.104 631 R HN 0.618 nan 8.270 nan 0.000 0.451 632 H N 0.493 119.531 119.070 -0.052 0.000 2.849 632 H HA 0.106 4.662 4.556 -0.000 0.000 0.271 632 H C -1.125 174.174 175.328 -0.049 0.000 1.461 632 H CA -0.157 55.851 56.048 -0.066 0.000 1.146 632 H CB 1.439 31.078 29.762 -0.205 0.000 1.834 632 H HN 0.684 nan 8.280 nan 0.000 0.555 633 T N -0.360 114.450 114.554 0.426 0.000 2.901 633 T HA 0.137 4.486 4.350 -0.000 0.000 0.301 633 T C 1.101 175.820 174.700 0.032 0.000 1.012 633 T CA -0.080 62.115 62.100 0.159 0.000 1.135 633 T CB 0.695 69.645 68.868 0.136 0.000 0.936 633 T HN 0.543 nan 8.240 nan 0.000 0.539 634 E N 1.313 121.533 120.200 0.033 0.000 2.097 634 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 634 E C 1.948 178.531 176.600 -0.028 0.000 1.000 634 E CA 1.704 58.109 56.400 0.009 0.000 0.804 634 E CB -0.081 29.640 29.700 0.035 0.000 0.740 634 E HN 0.966 nan 8.360 nan 0.000 0.454 635 E N 0.995 121.179 120.200 -0.027 0.000 2.118 635 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 635 E C 1.839 178.377 176.600 -0.103 0.000 0.992 635 E CA 1.237 57.608 56.400 -0.049 0.000 0.804 635 E CB 0.140 29.819 29.700 -0.034 0.000 0.741 635 E HN -0.081 nan 8.360 nan 0.000 0.458 636 K N -0.017 120.282 120.400 -0.169 0.000 2.243 636 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 636 K C 1.808 178.246 176.600 -0.270 0.000 1.051 636 K CA 0.451 56.554 56.287 -0.307 0.000 0.970 636 K CB 0.121 32.227 32.500 -0.657 0.000 0.755 636 K HN 0.176 nan 8.250 nan 0.000 0.465 637 L N 0.284 121.400 121.223 -0.178 0.000 2.341 637 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 637 L C 1.932 178.747 176.870 -0.092 0.000 1.115 637 L CA 0.923 55.685 54.840 -0.130 0.000 0.820 637 L CB -0.311 41.702 42.059 -0.076 0.000 0.944 637 L HN 0.194 nan 8.230 nan 0.000 0.452 638 S N -1.196 114.458 115.700 -0.077 0.000 2.453 638 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 638 S C 2.022 176.585 174.600 -0.062 0.000 1.005 638 S CA 1.107 59.275 58.200 -0.054 0.000 0.949 638 S CB -0.735 62.441 63.200 -0.039 0.000 0.774 638 S HN 0.535 nan 8.310 nan 0.000 0.510 639 T N 0.839 115.342 114.554 -0.085 0.000 2.977 639 T HA 0.057 4.407 4.350 -0.000 0.000 0.271 639 T C 1.575 176.230 174.700 -0.074 0.000 1.105 639 T CA 1.026 63.076 62.100 -0.082 0.000 1.116 639 T CB -0.845 67.960 68.868 -0.105 0.000 0.878 639 T HN 0.839 nan 8.240 nan 0.000 0.509 640 I N -2.797 117.727 120.570 -0.077 0.000 4.240 640 I HA 0.374 4.544 4.170 -0.000 0.000 0.331 640 I C 1.674 177.760 176.117 -0.052 0.000 1.381 640 I CA -0.404 60.858 61.300 -0.064 0.000 1.136 640 I CB -0.098 37.859 38.000 -0.072 0.000 1.137 640 I HN 0.038 nan 8.210 nan 0.000 0.411 641 L N 0.923 122.119 121.223 -0.045 0.000 2.042 641 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 641 L C 2.790 179.644 176.870 -0.027 0.000 1.076 641 L CA 1.960 56.782 54.840 -0.029 0.000 0.749 641 L CB -0.724 41.325 42.059 -0.018 0.000 0.893 641 L HN 0.462 nan 8.230 nan 0.000 0.432 642 S N -0.445 115.236 115.700 -0.032 0.000 2.383 642 S HA -0.178 4.291 4.470 -0.000 0.000 0.227 642 S C 1.824 176.397 174.600 -0.045 0.000 1.026 642 S CA 1.241 59.421 58.200 -0.033 0.000 0.981 642 S CB -0.078 63.103 63.200 -0.032 0.000 0.818 642 S HN 0.427 nan 8.310 nan 0.000 0.472 643 E N 0.367 120.536 120.200 -0.052 0.000 2.072 643 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 643 E C 0.945 177.485 176.600 -0.100 0.000 0.985 643 E CA 0.707 57.066 56.400 -0.069 0.000 0.801 643 E CB -0.167 29.498 29.700 -0.058 0.000 0.750 643 E HN 0.345 nan 8.360 nan 0.000 0.452 647 L N 0.959 122.039 121.223 -0.238 0.000 2.083 647 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 647 L C 2.626 179.348 176.870 -0.247 0.000 1.083 647 L CA 1.710 56.294 54.840 -0.426 0.000 0.752 647 L CB -0.381 41.198 42.059 -0.800 0.000 0.899 647 L HN 0.397 nan 8.230 nan 0.000 0.433 648 A N -0.318 122.441 122.820 -0.102 0.000 2.070 648 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 648 A C 2.409 180.003 177.584 0.017 0.000 1.159 648 A CA 1.701 53.745 52.037 0.012 0.000 0.656 648 A CB -0.538 18.496 19.000 0.057 0.000 0.800 648 A HN 0.537 nan 8.150 nan 0.000 0.453 649 S N -0.740 114.955 115.700 -0.008 0.000 2.561 649 S HA 0.218 4.688 4.470 -0.000 0.000 0.225 649 S C 0.556 175.193 174.600 0.062 0.000 0.977 649 S CA -0.225 57.988 58.200 0.022 0.000 0.926 649 S CB -0.605 62.596 63.200 0.001 0.000 0.769 649 S HN 0.386 nan 8.310 nan 0.000 0.533 650 L N 2.255 123.515 121.223 0.062 0.000 2.395 650 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 650 L C 0.032 177.021 176.870 0.198 0.000 1.133 650 L CA -0.558 54.410 54.840 0.212 0.000 0.812 650 L CB 0.409 42.601 42.059 0.222 0.000 1.125 650 L HN 0.181 nan 8.230 nan 0.000 0.452 651 N N 1.531 120.383 118.700 0.253 0.000 2.664 651 N HA 0.258 4.997 4.740 -0.000 0.000 0.268 651 N C -1.560 173.885 175.510 -0.108 0.000 1.222 651 N CA -0.531 52.566 53.050 0.077 0.000 0.805 651 N CB 0.692 39.220 38.487 0.068 0.000 1.399 651 N HN 0.698 nan 8.380 nan 0.000 0.547 652 H N 0.809 119.717 119.070 -0.271 0.000 2.865 652 H HA 0.213 4.769 4.556 -0.000 0.000 0.362 652 H C 1.032 176.211 175.328 -0.248 0.000 1.114 652 H CA -0.519 55.246 56.048 -0.471 0.000 1.208 652 H CB 1.615 30.882 29.762 -0.824 0.000 1.727 652 H HN 0.418 nan 8.280 nan 0.000 0.534 653 Q N 2.775 122.305 119.800 -0.451 0.000 2.248 653 Q HA -0.207 4.132 4.340 -0.000 0.000 0.208 653 Q C 0.134 176.153 176.000 0.032 0.000 0.984 653 Q CA 1.655 57.294 55.803 -0.274 0.000 0.875 653 Q CB -0.142 28.278 28.738 -0.530 0.000 0.910 653 Q HN 0.760 nan 8.270 nan 0.000 0.433 654 Y N 0.580 121.118 120.300 0.396 0.000 2.493 654 Y HA 0.344 4.894 4.550 -0.000 0.000 0.275 654 Y C -0.046 175.959 175.900 0.176 0.000 1.183 654 Y CA -1.037 57.208 58.100 0.243 0.000 1.258 654 Y CB 1.174 39.747 38.460 0.189 0.000 1.108 654 Y HN -0.097 nan 8.280 nan 0.000 0.521 655 V N 0.536 120.647 119.914 0.328 0.000 2.638 655 V HA 0.195 4.315 4.120 -0.000 0.000 0.306 655 V C -0.021 176.249 176.094 0.294 0.000 1.052 655 V CA -1.404 61.089 62.300 0.322 0.000 0.885 655 V CB 2.057 34.079 31.823 0.331 0.000 0.999 655 V HN -0.203 nan 8.190 nan 0.000 0.424 656 V N 5.288 125.410 119.914 0.347 0.000 2.617 656 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 656 V C 0.836 177.067 176.094 0.230 0.000 1.040 656 V CA -0.072 62.374 62.300 0.242 0.000 1.149 656 V CB 0.230 32.197 31.823 0.241 0.000 0.914 656 V HN 0.707 nan 8.190 nan 0.000 0.487 657 R N 3.288 123.796 120.500 0.013 0.000 2.490 657 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 657 R C -0.998 175.131 176.300 -0.285 0.000 1.077 657 R CA -0.170 55.812 56.100 -0.197 0.000 1.065 657 R CB 0.339 30.255 30.300 -0.641 0.000 1.003 657 R HN 0.562 nan 8.270 nan 0.000 0.470 658 Y N 3.123 123.222 120.300 -0.335 0.000 2.721 658 Y HA 0.160 4.710 4.550 -0.000 0.000 0.328 658 Y C 0.711 176.516 175.900 -0.158 0.000 1.003 658 Y CA -0.568 57.416 58.100 -0.194 0.000 1.275 658 Y CB 0.286 38.650 38.460 -0.159 0.000 1.097 658 Y HN 0.571 nan 8.280 nan 0.000 0.514 659 Y N 1.570 121.958 120.300 0.147 0.000 2.109 659 Y HA 0.094 4.644 4.550 -0.000 0.000 0.285 659 Y C 1.363 177.348 175.900 0.140 0.000 1.131 659 Y CA 0.972 59.155 58.100 0.138 0.000 1.121 659 Y CB 0.129 38.658 38.460 0.115 0.000 0.987 659 Y HN 0.451 nan 8.280 nan 0.000 0.495 660 A N -0.960 122.064 122.820 0.340 0.000 2.606 660 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 660 A C -1.572 176.193 177.584 0.301 0.000 1.082 660 A CA -0.213 52.013 52.037 0.316 0.000 0.685 660 A CB 0.976 20.189 19.000 0.356 0.000 1.284 660 A HN 0.243 nan 8.150 nan 0.000 0.408 661 A N 0.049 123.041 122.820 0.287 0.000 2.475 661 A HA 0.926 5.246 4.320 -0.000 0.000 0.301 661 A C -1.145 176.632 177.584 0.321 0.000 1.059 661 A CA -0.240 51.885 52.037 0.146 0.000 0.710 661 A CB 0.775 19.813 19.000 0.063 0.000 1.288 661 A HN 2.101 nan 8.150 nan 0.000 0.408 662 W N 0.553 121.914 121.300 0.102 0.000 3.137 662 W HA 0.692 5.352 4.660 -0.000 0.000 0.324 662 W C -2.326 174.273 176.519 0.133 0.000 1.253 662 W CA -0.994 56.402 57.345 0.085 0.000 1.183 662 W CB 0.967 30.457 29.460 0.050 0.000 1.424 662 W HN 0.624 nan 8.180 nan 0.000 0.566 663 L N 2.550 123.944 121.223 0.285 0.000 2.313 663 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 663 L C -0.210 176.825 176.870 0.275 0.000 1.013 663 L CA -0.263 54.696 54.840 0.198 0.000 0.816 663 L CB 1.433 43.562 42.059 0.117 0.000 1.236 663 L HN 0.663 nan 8.230 nan 0.000 0.419 769 R N 1.026 121.628 120.500 0.169 0.000 2.837 769 R HA 0.345 4.685 4.340 -0.000 0.000 0.271 769 R C -0.186 176.209 176.300 0.159 0.000 0.993 769 R CA -1.133 55.059 56.100 0.153 0.000 0.931 769 R CB 1.244 31.623 30.300 0.132 0.000 1.206 769 R HN 0.789 nan 8.270 nan 0.000 0.474 770 N N 0.150 118.932 118.700 0.136 0.000 2.686 770 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 770 N C -0.485 175.103 175.510 0.129 0.000 1.082 770 N CA 0.597 53.714 53.050 0.111 0.000 0.725 770 N CB -1.512 37.017 38.487 0.070 0.000 1.009 770 N HN 0.475 nan 8.380 nan 0.000 0.545 771 F N 0.727 120.699 119.950 0.037 0.000 2.602 771 F HA 0.188 4.715 4.527 -0.000 0.000 0.385 771 F C 1.068 176.883 175.800 0.026 0.000 1.063 771 F CA -0.227 57.792 58.000 0.033 0.000 1.233 771 F CB 0.327 39.348 39.000 0.035 0.000 1.067 771 F HN 0.024 nan 8.300 nan 0.000 0.564 780 K N 2.972 123.398 120.400 0.044 0.000 2.355 780 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 780 K C -0.369 176.273 176.600 0.071 0.000 1.003 780 K CA 0.483 56.802 56.287 0.053 0.000 0.957 780 K CB 0.519 33.052 32.500 0.055 0.000 0.939 780 K HN 0.079 nan 8.250 nan 0.000 0.482 781 K N 1.158 121.597 120.400 0.065 0.000 2.110 781 K HA 0.302 4.622 4.320 -0.000 0.000 0.263 781 K C -0.451 176.194 176.600 0.075 0.000 0.975 781 K CA -0.465 55.863 56.287 0.068 0.000 0.895 781 K CB 1.735 34.258 32.500 0.038 0.000 1.060 781 K HN 0.478 nan 8.250 nan 0.000 0.448 782 S N 0.098 115.842 115.700 0.073 0.000 2.745 782 S HA 0.488 4.958 4.470 -0.000 0.000 0.306 782 S C -0.868 173.756 174.600 0.039 0.000 1.137 782 S CA -0.807 57.441 58.200 0.079 0.000 0.900 782 S CB 2.011 65.264 63.200 0.089 0.000 1.176 782 S HN 0.504 nan 8.310 nan 0.000 0.520 783 T N 2.142 116.723 114.554 0.045 0.000 2.809 783 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 783 T C -1.081 173.553 174.700 -0.109 0.000 0.992 783 T CA -0.386 61.659 62.100 -0.092 0.000 0.957 783 T CB 0.971 69.728 68.868 -0.185 0.000 0.942 783 T HN 0.356 nan 8.240 nan 0.000 0.439 784 L N 4.588 125.688 121.223 -0.205 0.000 2.278 784 L HA 0.599 4.939 4.340 -0.000 0.000 0.287 784 L C -1.322 175.284 176.870 -0.439 0.000 1.072 784 L CA -0.254 54.466 54.840 -0.201 0.000 0.819 784 L CB -0.367 41.604 42.059 -0.146 0.000 1.176 784 L HN 0.473 nan 8.230 nan 0.000 0.435 785 F N 5.760 125.323 119.950 -0.645 0.000 2.399 785 F HA 0.575 5.102 4.527 -0.000 0.000 0.334 785 F C 0.170 175.456 175.800 -0.856 0.000 1.097 785 F CA -0.307 57.124 58.000 -0.948 0.000 1.076 785 F CB 1.281 39.238 39.000 -1.738 0.000 1.162 785 F HN 0.255 nan 8.300 nan 0.000 0.495 786 I N 2.885 123.184 120.570 -0.453 0.000 2.468 786 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 786 I C -0.433 175.559 176.117 -0.208 0.000 1.039 786 I CA -0.589 60.561 61.300 -0.251 0.000 1.074 786 I CB 1.805 39.746 38.000 -0.098 0.000 1.228 786 I HN 0.594 nan 8.210 nan 0.000 0.436 790 Y N 2.625 122.940 120.300 0.024 0.000 2.341 790 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 790 Y C -1.130 174.707 175.900 -0.105 0.000 1.014 790 Y CA -0.385 57.681 58.100 -0.055 0.000 1.111 790 Y CB 1.116 39.572 38.460 -0.007 0.000 1.194 790 Y HN 0.602 nan 8.280 nan 0.000 0.462 791 C N 6.031 124.757 119.300 -0.957 0.000 2.498 791 C HA 0.399 4.859 4.460 -0.000 0.000 0.316 791 C C -0.566 173.847 174.990 -0.962 0.000 1.209 791 C CA -1.123 57.419 59.018 -0.792 0.000 1.518 791 C CB 1.125 28.401 27.740 -0.773 0.000 2.147 791 C HN 0.753 nan 8.230 nan 0.000 0.483 792 E N 1.367 121.270 120.200 -0.496 0.000 2.436 792 E HA -0.074 4.275 4.350 -0.000 0.000 0.262 792 E C 0.360 176.935 176.600 -0.041 0.000 1.063 792 E CA 0.231 56.504 56.400 -0.212 0.000 0.944 792 E CB 0.370 30.070 29.700 0.001 0.000 0.950 792 E HN 0.675 nan 8.360 nan 0.000 0.444 793 N N 2.313 121.045 118.700 0.052 0.000 3.210 793 N HA -0.057 4.683 4.740 -0.000 0.000 0.314 793 N C -0.458 175.138 175.510 0.142 0.000 1.291 793 N CA -0.011 53.128 53.050 0.149 0.000 1.202 793 N CB 0.143 38.703 38.487 0.121 0.000 1.475 793 N HN 0.028 nan 8.380 nan 0.000 0.554 794 R N 1.434 122.032 120.500 0.164 0.000 2.343 794 R HA 0.237 4.577 4.340 -0.000 0.000 0.320 794 R C -0.448 175.922 176.300 0.118 0.000 0.956 794 R CA -0.146 56.029 56.100 0.125 0.000 0.836 794 R CB 1.617 31.980 30.300 0.106 0.000 1.151 794 R HN 0.342 nan 8.270 nan 0.000 0.450 795 T N -0.590 114.000 114.554 0.060 0.000 2.864 795 T HA 0.191 4.541 4.350 -0.000 0.000 0.289 795 T C 0.915 175.627 174.700 0.020 0.000 1.082 795 T CA -0.876 61.203 62.100 -0.035 0.000 1.009 795 T CB 0.973 69.727 68.868 -0.191 0.000 1.234 795 T HN 0.306 nan 8.240 nan 0.000 0.526 796 L N 0.245 121.454 121.223 -0.023 0.000 2.187 796 L HA 0.031 4.371 4.340 -0.000 0.000 0.213 796 L C 2.139 179.050 176.870 0.069 0.000 1.100 796 L CA 1.728 56.575 54.840 0.012 0.000 0.765 796 L CB -1.314 40.735 42.059 -0.016 0.000 0.904 796 L HN 0.820 nan 8.230 nan 0.000 0.437 797 Y N 0.260 120.555 120.300 -0.007 0.000 2.128 797 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 797 Y C 2.281 178.275 175.900 0.155 0.000 1.154 797 Y CA 2.191 60.349 58.100 0.097 0.000 1.149 797 Y CB -0.238 38.250 38.460 0.047 0.000 0.976 797 Y HN 0.326 nan 8.280 nan 0.000 0.505 798 D N 0.319 120.860 120.400 0.234 0.000 2.097 798 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 798 D C 2.258 178.579 176.300 0.034 0.000 0.989 798 D CA 1.844 55.930 54.000 0.143 0.000 0.827 798 D CB -0.437 40.448 40.800 0.142 0.000 0.966 798 D HN 0.424 nan 8.370 nan 0.000 0.456 799 L N 0.598 121.833 121.223 0.020 0.000 2.191 799 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 799 L C 2.503 179.327 176.870 -0.077 0.000 1.103 799 L CA 0.571 55.403 54.840 -0.014 0.000 0.769 799 L CB -0.306 41.754 42.059 0.002 0.000 0.908 799 L HN 0.031 nan 8.230 nan 0.000 0.438 800 I N -0.929 119.555 120.570 -0.144 0.000 2.235 800 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 800 I C 1.993 177.846 176.117 -0.439 0.000 1.085 800 I CA 1.256 62.368 61.300 -0.313 0.000 1.378 800 I CB -0.230 37.511 38.000 -0.430 0.000 1.076 800 I HN 0.248 nan 8.210 nan 0.000 0.415 801 H N -0.952 117.971 119.070 -0.244 0.000 2.553 801 H HA 0.190 4.746 4.556 -0.000 0.000 0.265 801 H C 1.381 176.646 175.328 -0.105 0.000 0.964 801 H CA 0.315 56.242 56.048 -0.202 0.000 1.156 801 H CB 0.425 29.982 29.762 -0.341 0.000 1.411 801 H HN 0.076 nan 8.280 nan 0.000 0.558 802 S N -0.618 115.080 115.700 -0.003 0.000 2.787 802 S HA 0.144 4.614 4.470 -0.000 0.000 0.255 802 S C 0.590 175.188 174.600 -0.004 0.000 1.051 802 S CA -0.219 57.990 58.200 0.016 0.000 1.124 802 S CB 0.866 64.095 63.200 0.047 0.000 1.104 802 S HN 0.364 nan 8.310 nan 0.000 0.623 803 E N 1.692 121.875 120.200 -0.028 0.000 2.945 803 E HA 0.223 4.573 4.350 -0.000 0.000 0.196 803 E C -0.856 175.719 176.600 -0.042 0.000 0.965 803 E CA -0.286 56.099 56.400 -0.025 0.000 1.270 803 E CB 0.330 30.024 29.700 -0.010 0.000 1.045 803 E HN 0.170 nan 8.360 nan 0.000 0.474 804 N N 1.787 120.447 118.700 -0.067 0.000 2.699 804 N HA -0.235 4.505 4.740 -0.000 0.000 0.256 804 N C 0.714 176.183 175.510 -0.069 0.000 0.993 804 N CA 0.415 53.415 53.050 -0.083 0.000 0.759 804 N CB -0.750 37.696 38.487 -0.069 0.000 0.906 804 N HN 0.412 nan 8.380 nan 0.000 0.541 805 L N 0.686 121.866 121.223 -0.071 0.000 2.191 805 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 805 L C 2.036 178.919 176.870 0.021 0.000 1.103 805 L CA 2.245 57.074 54.840 -0.020 0.000 0.769 805 L CB -0.164 41.879 42.059 -0.027 0.000 0.908 805 L HN 0.477 nan 8.230 nan 0.000 0.438 806 N N -1.163 117.489 118.700 -0.081 0.000 2.519 806 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 806 N C 1.431 176.934 175.510 -0.012 0.000 1.062 806 N CA 0.901 53.886 53.050 -0.108 0.000 0.910 806 N CB -0.113 38.215 38.487 -0.266 0.000 0.958 806 N HN 0.479 nan 8.380 nan 0.000 0.445 807 Q N -0.709 119.075 119.800 -0.026 0.000 2.282 807 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 807 Q C -0.078 175.898 176.000 -0.040 0.000 0.878 807 Q CA 0.114 55.894 55.803 -0.039 0.000 0.944 807 Q CB 0.495 29.194 28.738 -0.064 0.000 1.100 807 Q HN 0.522 nan 8.270 nan 0.000 0.509 808 Q N 0.826 120.608 119.800 -0.031 0.000 2.834 808 Q HA 0.218 4.557 4.340 -0.000 0.000 0.271 808 Q C 0.587 176.405 176.000 -0.304 0.000 1.196 808 Q CA -0.262 55.482 55.803 -0.099 0.000 1.063 808 Q CB 0.672 29.379 28.738 -0.051 0.000 1.265 808 Q HN 0.166 nan 8.270 nan 0.000 0.526 809 R N 1.126 121.372 120.500 -0.423 0.000 2.113 809 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 809 R C 0.368 176.303 176.300 -0.608 0.000 1.142 809 R CA 2.215 57.783 56.100 -0.886 0.000 0.953 809 R CB 0.267 30.394 30.300 -0.288 0.000 0.860 809 R HN 0.479 nan 8.270 nan 0.000 0.438 810 D N -0.097 120.182 120.400 -0.202 0.000 2.117 810 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 810 D C 1.818 178.111 176.300 -0.011 0.000 0.987 810 D CA 1.240 55.227 54.000 -0.022 0.000 0.829 810 D CB -0.177 40.614 40.800 -0.016 0.000 0.961 810 D HN 0.275 nan 8.370 nan 0.000 0.460 811 E N -0.262 119.892 120.200 -0.077 0.000 2.051 811 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 811 E C 1.977 178.625 176.600 0.079 0.000 0.991 811 E CA 0.974 57.375 56.400 0.001 0.000 0.799 811 E CB -0.355 29.342 29.700 -0.005 0.000 0.748 811 E HN 0.537 nan 8.360 nan 0.000 0.449 812 Y N -2.415 117.907 120.300 0.036 0.000 2.439 812 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 812 Y C 1.781 177.727 175.900 0.078 0.000 1.130 812 Y CA 0.364 58.473 58.100 0.016 0.000 1.254 812 Y CB -1.255 37.152 38.460 -0.088 0.000 1.000 812 Y HN 0.071 nan 8.280 nan 0.000 0.554 813 W N 1.287 122.750 121.300 0.271 0.000 2.436 813 W HA 0.034 4.694 4.660 -0.000 0.000 0.284 813 W C 2.800 179.440 176.519 0.201 0.000 1.225 813 W CA 1.075 58.596 57.345 0.293 0.000 1.271 813 W CB -0.040 29.502 29.460 0.136 0.000 1.114 813 W HN -0.049 nan 8.180 nan 0.000 0.559 814 R N 0.575 121.276 120.500 0.335 0.000 2.066 814 R HA -0.143 4.196 4.340 -0.000 0.000 0.232 814 R C 1.956 178.337 176.300 0.134 0.000 1.131 814 R CA 1.429 57.649 56.100 0.199 0.000 0.955 814 R CB -0.629 29.744 30.300 0.122 0.000 0.851 814 R HN 0.224 nan 8.270 nan 0.000 0.432 815 L N -0.178 121.127 121.223 0.137 0.000 2.056 815 L HA -0.155 4.184 4.340 -0.000 0.000 0.207 815 L C 2.357 179.262 176.870 0.057 0.000 1.078 815 L CA 1.043 55.918 54.840 0.059 0.000 0.749 815 L CB -0.527 41.581 42.059 0.083 0.000 0.901 815 L HN 0.201 nan 8.230 nan 0.000 0.433 816 F N 0.888 120.825 119.950 -0.022 0.000 2.134 816 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 816 F C 2.752 178.513 175.800 -0.065 0.000 1.097 816 F CA 1.505 59.420 58.000 -0.142 0.000 1.264 816 F CB -0.238 38.529 39.000 -0.388 0.000 1.001 816 F HN -0.148 nan 8.300 nan 0.000 0.479 817 R N -0.089 120.449 120.500 0.064 0.000 2.081 817 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 817 R C 2.342 178.578 176.300 -0.107 0.000 1.131 817 R CA 1.999 58.087 56.100 -0.021 0.000 0.960 817 R CB -0.375 29.995 30.300 0.117 0.000 0.856 817 R HN 0.465 nan 8.270 nan 0.000 0.436 818 Q N 0.055 119.762 119.800 -0.156 0.000 2.084 818 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 818 Q C 2.209 178.042 176.000 -0.278 0.000 0.978 818 Q CA 1.381 56.967 55.803 -0.361 0.000 0.844 818 Q CB -0.112 28.145 28.738 -0.802 0.000 0.898 818 Q HN 0.410 nan 8.270 nan 0.000 0.426 819 I N 0.826 121.235 120.570 -0.268 0.000 2.208 819 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 819 I C 2.267 178.233 176.117 -0.252 0.000 1.097 819 I CA 1.118 62.273 61.300 -0.242 0.000 1.363 819 I CB -0.320 37.535 38.000 -0.243 0.000 1.051 819 I HN 0.220 nan 8.210 nan 0.000 0.413 820 L N 0.203 121.223 121.223 -0.337 0.000 2.046 820 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 820 L C 2.716 179.511 176.870 -0.125 0.000 1.077 820 L CA 1.266 55.934 54.840 -0.285 0.000 0.747 820 L CB -0.626 41.221 42.059 -0.352 0.000 0.896 820 L HN 0.276 nan 8.230 nan 0.000 0.432 821 E N 0.175 120.357 120.200 -0.030 0.000 2.077 821 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 821 E C 2.262 178.849 176.600 -0.021 0.000 0.989 821 E CA 1.436 57.894 56.400 0.096 0.000 0.800 821 E CB -0.174 29.729 29.700 0.339 0.000 0.746 821 E HN 0.486 nan 8.360 nan 0.000 0.452 822 A N 1.193 123.978 122.820 -0.058 0.000 1.898 822 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 822 A C 2.385 179.868 177.584 -0.168 0.000 1.181 822 A CA 0.980 52.891 52.037 -0.210 0.000 0.620 822 A CB -0.655 18.315 19.000 -0.050 0.000 0.819 822 A HN 0.159 nan 8.150 nan 0.000 0.442 823 L N -0.574 120.524 121.223 -0.209 0.000 2.093 823 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 823 L C 2.905 179.580 176.870 -0.325 0.000 1.085 823 L CA 1.362 55.969 54.840 -0.390 0.000 0.755 823 L CB -0.440 41.372 42.059 -0.412 0.000 0.904 823 L HN 0.532 nan 8.230 nan 0.000 0.435 824 S N -0.517 115.113 115.700 -0.117 0.000 2.368 824 S HA -0.273 4.197 4.470 -0.000 0.000 0.225 824 S C 2.089 176.721 174.600 0.052 0.000 1.030 824 S CA 1.287 59.489 58.200 0.003 0.000 0.999 824 S CB -0.345 62.878 63.200 0.038 0.000 0.844 824 S HN 0.489 nan 8.310 nan 0.000 0.459 825 Y N 1.609 121.855 120.300 -0.090 0.000 2.163 825 Y HA 0.042 4.592 4.550 -0.000 0.000 0.288 825 Y C 1.935 177.827 175.900 -0.013 0.000 1.136 825 Y CA 1.708 59.782 58.100 -0.044 0.000 1.147 825 Y CB -0.403 37.983 38.460 -0.124 0.000 0.987 825 Y HN 0.291 nan 8.280 nan 0.000 0.509 826 I N -0.428 120.155 120.570 0.022 0.000 2.179 826 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 826 I C 2.163 178.315 176.117 0.059 0.000 1.088 826 I CA 1.947 63.264 61.300 0.029 0.000 1.357 826 I CB -0.627 37.450 38.000 0.129 0.000 1.051 826 I HN 0.341 nan 8.210 nan 0.000 0.409 827 H N -0.176 118.898 119.070 0.007 0.000 2.457 827 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 827 H C 2.410 177.716 175.328 -0.036 0.000 1.064 827 H CA 1.082 57.132 56.048 0.002 0.000 1.330 827 H CB 0.090 29.864 29.762 0.019 0.000 1.395 827 H HN 0.372 nan 8.280 nan 0.000 0.541 828 S N 0.395 116.124 115.700 0.048 0.000 2.555 828 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 828 S C 1.530 176.085 174.600 -0.075 0.000 0.978 828 S CA 0.555 58.742 58.200 -0.021 0.000 0.934 828 S CB 0.190 63.364 63.200 -0.045 0.000 0.766 828 S HN 0.314 nan 8.310 nan 0.000 0.533 829 Q N 0.385 120.125 119.800 -0.101 0.000 2.198 829 Q HA 0.318 4.657 4.340 -0.000 0.000 0.209 829 Q C 1.268 177.237 176.000 -0.051 0.000 0.848 829 Q CA 0.501 56.237 55.803 -0.112 0.000 0.974 829 Q CB 0.291 28.916 28.738 -0.187 0.000 1.115 829 Q HN 0.737 nan 8.270 nan 0.000 0.494 830 G N 1.329 110.121 108.800 -0.014 0.000 2.148 830 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 830 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 830 G C 0.255 175.165 174.900 0.017 0.000 0.981 830 G CA 0.150 45.246 45.100 -0.006 0.000 0.670 830 G HN 0.359 nan 8.290 nan 0.000 0.528 831 I N 0.607 121.213 120.570 0.059 0.000 2.499 831 I HA 0.520 4.690 4.170 -0.000 0.000 0.296 831 I C 0.622 176.875 176.117 0.226 0.000 0.992 831 I CA -0.803 60.561 61.300 0.107 0.000 1.297 831 I CB 1.292 39.346 38.000 0.089 0.000 1.410 831 I HN -0.027 nan 8.210 nan 0.000 0.507 832 I N 4.421 125.119 120.570 0.213 0.000 2.436 832 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 832 I C 0.722 177.010 176.117 0.284 0.000 1.010 832 I CA -0.496 60.959 61.300 0.258 0.000 1.098 832 I CB 1.774 39.896 38.000 0.203 0.000 1.266 832 I HN 0.641 nan 8.210 nan 0.000 0.434 833 H N 6.566 125.743 119.070 0.178 0.000 2.293 833 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 833 H C 1.018 176.353 175.328 0.012 0.000 1.082 833 H CA 2.294 58.329 56.048 -0.022 0.000 1.308 833 H CB 0.296 29.882 29.762 -0.292 0.000 1.375 833 H HN 0.580 nan 8.280 nan 0.000 0.495 834 R N -1.976 118.635 120.500 0.184 0.000 3.840 834 R HA -0.214 4.126 4.340 -0.000 0.000 0.464 834 R C -0.143 176.226 176.300 0.114 0.000 0.986 834 R CA 1.103 57.254 56.100 0.085 0.000 1.305 834 R CB -2.079 28.255 30.300 0.056 0.000 1.950 834 R HN 0.458 nan 8.270 nan 0.000 0.526 835 N N 0.316 119.211 118.700 0.325 0.000 2.475 835 N HA 0.136 4.875 4.740 -0.000 0.000 0.272 835 N C -1.201 174.416 175.510 0.179 0.000 1.482 835 N CA -0.308 52.870 53.050 0.213 0.000 0.863 835 N CB 0.546 39.096 38.487 0.104 0.000 1.400 835 N HN 0.063 nan 8.380 nan 0.000 0.489 836 L N 1.539 122.766 121.223 0.006 0.000 2.477 836 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 836 L C -0.329 176.351 176.870 -0.316 0.000 1.157 836 L CA 0.973 55.628 54.840 -0.308 0.000 0.889 836 L CB -0.055 41.810 42.059 -0.323 0.000 1.158 836 L HN 0.134 nan 8.230 nan 0.000 0.473 837 K N 4.749 124.917 120.400 -0.388 0.000 2.551 837 K HA 0.499 4.819 4.320 -0.000 0.000 0.269 837 K C -2.599 173.762 176.600 -0.397 0.000 0.949 837 K CA -1.751 54.178 56.287 -0.597 0.000 0.849 837 K CB 1.737 33.992 32.500 -0.410 0.000 1.411 837 K HN 0.228 nan 8.250 nan 0.000 0.432 841 I N 1.798 122.036 120.570 -0.552 0.000 2.442 841 I HA 0.380 4.550 4.170 -0.000 0.000 0.279 841 I C -0.598 175.327 176.117 -0.320 0.000 1.081 841 I CA -0.756 60.367 61.300 -0.294 0.000 1.197 841 I CB 0.064 37.946 38.000 -0.197 0.000 1.394 841 I HN -0.069 nan 8.210 nan 0.000 0.488 842 F N 5.784 125.738 119.950 0.008 0.000 2.471 842 F HA 0.245 4.771 4.527 -0.000 0.000 0.353 842 F C 0.575 176.385 175.800 0.016 0.000 1.113 842 F CA -0.337 57.670 58.000 0.011 0.000 1.262 842 F CB 0.498 39.500 39.000 0.003 0.000 1.146 842 F HN 0.164 nan 8.300 nan 0.000 0.578 843 I N 3.634 124.301 120.570 0.162 0.000 2.328 843 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 843 I C -0.133 176.055 176.117 0.119 0.000 1.012 843 I CA -0.935 60.429 61.300 0.107 0.000 1.195 843 I CB 0.456 38.496 38.000 0.067 0.000 1.350 843 I HN 0.553 nan 8.210 nan 0.000 0.464 844 D N 5.233 125.700 120.400 0.111 0.000 2.414 844 D HA 0.067 4.707 4.640 -0.000 0.000 0.251 844 D C 0.820 177.165 176.300 0.075 0.000 1.252 844 D CA -0.284 53.772 54.000 0.093 0.000 0.999 844 D CB 0.827 41.685 40.800 0.097 0.000 1.093 844 D HN 0.492 nan 8.370 nan 0.000 0.515 845 E N -0.565 119.675 120.200 0.066 0.000 2.171 845 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 845 E C 1.476 178.108 176.600 0.053 0.000 0.997 845 E CA 1.351 57.785 56.400 0.057 0.000 0.810 845 E CB -0.189 29.542 29.700 0.052 0.000 0.738 845 E HN 0.356 nan 8.360 nan 0.000 0.467 846 S N 0.021 115.757 115.700 0.060 0.000 2.650 846 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 846 S C 0.419 175.053 174.600 0.057 0.000 0.960 846 S CA -0.107 58.127 58.200 0.057 0.000 0.925 846 S CB 0.131 63.370 63.200 0.065 0.000 0.775 846 S HN 0.229 nan 8.310 nan 0.000 0.525 847 R N 0.699 121.233 120.500 0.056 0.000 3.774 847 R HA -0.107 4.233 4.340 -0.000 0.000 0.320 847 R C -1.314 175.013 176.300 0.045 0.000 1.175 847 R CA 0.317 56.446 56.100 0.048 0.000 0.849 847 R CB -1.765 28.557 30.300 0.037 0.000 1.365 847 R HN 0.353 nan 8.270 nan 0.000 0.502 848 N N 0.392 119.130 118.700 0.064 0.000 2.399 848 N HA 0.285 5.025 4.740 -0.000 0.000 0.295 848 N C 0.345 175.884 175.510 0.049 0.000 1.048 848 N CA -0.237 52.844 53.050 0.051 0.000 0.886 848 N CB 1.839 40.419 38.487 0.155 0.000 1.185 848 N HN 0.088 nan 8.380 nan 0.000 0.487 849 V N -0.303 119.573 119.914 -0.063 0.000 2.963 849 V HA 0.366 4.485 4.120 -0.000 0.000 0.306 849 V C 0.134 176.304 176.094 0.127 0.000 1.077 849 V CA -0.003 62.290 62.300 -0.012 0.000 1.124 849 V CB 0.339 32.092 31.823 -0.116 0.000 0.987 849 V HN 0.593 nan 8.190 nan 0.000 0.487 850 K N 4.123 124.638 120.400 0.191 0.000 2.687 850 K HA 0.547 4.867 4.320 -0.000 0.000 0.249 850 K C -1.126 175.666 176.600 0.321 0.000 0.994 850 K CA -0.480 55.971 56.287 0.274 0.000 0.913 850 K CB 1.540 34.194 32.500 0.258 0.000 1.202 850 K HN 0.806 nan 8.250 nan 0.000 0.460 851 I N 2.686 123.404 120.570 0.246 0.000 2.496 851 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 851 I C 0.858 177.209 176.117 0.390 0.000 1.080 851 I CA 0.181 61.597 61.300 0.193 0.000 1.404 851 I CB 1.161 39.162 38.000 0.000 0.000 1.403 851 I HN 0.688 nan 8.210 nan 0.000 0.539 852 G N 2.895 111.984 108.800 0.481 0.000 2.921 852 G HA2 0.394 4.354 3.960 -0.000 0.000 0.291 852 G HA3 0.394 4.354 3.960 -0.000 0.000 0.291 852 G C -0.706 174.530 174.900 0.560 0.000 1.370 852 G CA -0.402 45.072 45.100 0.623 0.000 0.847 852 G HN 0.555 nan 8.290 nan 0.000 0.532 853 D N -1.628 119.102 120.400 0.550 0.000 2.718 853 D HA -0.169 4.471 4.640 -0.000 0.000 0.242 853 D C -0.444 175.951 176.300 0.158 0.000 1.123 853 D CA 0.256 54.479 54.000 0.373 0.000 0.690 853 D CB -1.433 39.549 40.800 0.303 0.000 1.059 853 D HN 0.245 nan 8.370 nan 0.000 0.429 854 F N 0.280 120.199 119.950 -0.052 0.000 2.563 854 F HA 0.395 4.922 4.527 -0.000 0.000 0.363 854 F C 1.994 177.646 175.800 -0.246 0.000 1.123 854 F CA 0.824 58.512 58.000 -0.520 0.000 1.307 854 F CB 0.662 39.410 39.000 -0.419 0.000 1.115 854 F HN 0.129 nan 8.300 nan 0.000 0.592 855 G N 3.917 112.634 108.800 -0.138 0.000 2.355 855 G HA2 0.408 4.368 3.960 -0.000 0.000 0.276 855 G HA3 0.408 4.368 3.960 -0.000 0.000 0.276 855 G C 0.235 175.163 174.900 0.046 0.000 1.198 855 G CA -0.541 44.563 45.100 0.005 0.000 0.876 855 G HN 0.768 nan 8.290 nan 0.000 0.478 856 L N 1.755 123.015 121.223 0.061 0.000 2.667 856 L HA 0.327 4.667 4.340 -0.000 0.000 0.232 856 L C 1.369 178.261 176.870 0.037 0.000 1.138 856 L CA -0.085 54.780 54.840 0.040 0.000 0.921 856 L CB 0.283 42.360 42.059 0.031 0.000 1.180 856 L HN 0.543 nan 8.230 nan 0.000 0.487 857 A N -0.018 122.842 122.820 0.067 0.000 2.273 857 A HA 0.390 4.710 4.320 -0.000 0.000 0.315 857 A C 0.740 178.383 177.584 0.097 0.000 1.256 857 A CA -0.540 51.541 52.037 0.072 0.000 0.851 857 A CB 0.594 19.665 19.000 0.119 0.000 1.172 857 A HN 0.199 nan 8.150 nan 0.000 0.508 858 K N 1.714 122.165 120.400 0.085 0.000 2.519 858 K HA -0.144 4.176 4.320 -0.000 0.000 0.196 858 K C 1.693 178.404 176.600 0.186 0.000 1.041 858 K CA 0.825 57.194 56.287 0.136 0.000 0.954 858 K CB 0.041 32.567 32.500 0.043 0.000 0.774 858 K HN 0.752 nan 8.250 nan 0.000 0.480 859 N N 1.038 119.817 118.700 0.132 0.000 2.006 859 N HA -0.121 4.619 4.740 -0.000 0.000 0.196 859 N C 0.552 176.136 175.510 0.123 0.000 1.070 859 N CA 1.258 54.380 53.050 0.120 0.000 0.859 859 N CB -0.041 38.508 38.487 0.102 0.000 1.060 859 N HN -0.096 nan 8.380 nan 0.000 0.424 883 S N 0.089 115.775 115.700 -0.024 0.000 4.035 883 S HA -0.094 4.376 4.470 -0.000 0.000 0.339 883 S C 0.281 174.867 174.600 -0.023 0.000 1.040 883 S CA 1.054 59.238 58.200 -0.025 0.000 0.972 883 S CB -1.400 61.784 63.200 -0.026 0.000 0.855 883 S HN 1.563 nan 8.310 nan 0.000 0.496 884 A N 0.617 123.426 122.820 -0.020 0.000 2.594 884 A HA 0.530 4.850 4.320 -0.000 0.000 0.287 884 A C 1.104 178.684 177.584 -0.007 0.000 1.227 884 A CA -0.059 51.969 52.037 -0.014 0.000 0.952 884 A CB -0.022 18.968 19.000 -0.017 0.000 1.161 884 A HN 0.682 nan 8.150 nan 0.000 0.524 885 I N -0.240 120.320 120.570 -0.017 0.000 3.444 885 I HA -0.059 4.111 4.170 -0.000 0.000 0.287 885 I C 2.262 178.357 176.117 -0.037 0.000 1.302 885 I CA 0.797 62.082 61.300 -0.025 0.000 1.368 885 I CB 0.215 38.195 38.000 -0.035 0.000 1.048 885 I HN 0.453 nan 8.210 nan 0.000 0.487 886 G N 0.056 108.841 108.800 -0.024 0.000 2.443 886 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 886 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 886 G C 1.602 176.499 174.900 -0.004 0.000 1.131 886 G CA 0.894 45.972 45.100 -0.038 0.000 0.775 886 G HN 0.226 nan 8.290 nan 0.000 0.547 887 T N 1.288 115.885 114.554 0.072 0.000 2.788 887 T HA 0.182 4.532 4.350 -0.000 0.000 0.268 887 T C 1.821 176.599 174.700 0.129 0.000 1.044 887 T CA 0.842 63.045 62.100 0.172 0.000 1.139 887 T CB -0.251 68.675 68.868 0.098 0.000 0.867 887 T HN 0.461 nan 8.240 nan 0.000 0.454 891 V N 2.517 122.531 119.914 0.166 0.000 2.572 891 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 891 V C 0.898 176.913 176.094 -0.131 0.000 1.039 891 V CA -0.399 61.920 62.300 0.033 0.000 1.055 891 V CB 0.707 32.506 31.823 -0.041 0.000 0.969 891 V HN 0.284 nan 8.190 nan 0.000 0.482 892 A N 3.982 126.628 122.820 -0.291 0.000 2.520 892 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 892 A C 1.658 178.828 177.584 -0.690 0.000 1.065 892 A CA 0.443 51.995 52.037 -0.807 0.000 0.764 892 A CB 0.018 18.744 19.000 -0.456 0.000 1.002 892 A HN 1.174 nan 8.150 nan 0.000 0.502 893 T N -0.354 113.670 114.554 -0.883 0.000 2.746 893 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 893 T C 1.351 175.843 174.700 -0.346 0.000 1.039 893 T CA 1.522 63.277 62.100 -0.575 0.000 1.142 893 T CB -0.379 68.034 68.868 -0.759 0.000 0.866 893 T HN 0.822 nan 8.240 nan 0.000 0.444 894 E N 1.538 121.569 120.200 -0.281 0.000 2.268 894 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 894 E C 2.147 178.694 176.600 -0.088 0.000 0.995 894 E CA 0.735 57.054 56.400 -0.135 0.000 0.836 894 E CB -0.843 28.818 29.700 -0.064 0.000 0.763 894 E HN 0.496 nan 8.360 nan 0.000 0.491 895 V N 1.648 121.471 119.914 -0.153 0.000 2.427 895 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 895 V C 1.717 177.770 176.094 -0.069 0.000 1.051 895 V CA 0.838 63.073 62.300 -0.109 0.000 1.048 895 V CB -0.371 31.317 31.823 -0.224 0.000 0.666 895 V HN 0.220 nan 8.190 nan 0.000 0.456 896 L N 1.847 123.004 121.223 -0.110 0.000 2.369 896 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 896 L C -0.227 176.608 176.870 -0.060 0.000 1.108 896 L CA 0.083 54.873 54.840 -0.084 0.000 0.852 896 L CB -0.181 41.810 42.059 -0.112 0.000 1.169 896 L HN 0.358 nan 8.230 nan 0.000 0.452 897 D N 3.283 123.665 120.400 -0.030 0.000 3.729 897 D HA -0.099 4.540 4.640 -0.000 0.000 0.242 897 D C -0.011 176.287 176.300 -0.004 0.000 1.091 897 D CA 1.168 55.158 54.000 -0.017 0.000 1.096 897 D CB -0.291 40.492 40.800 -0.027 0.000 0.901 897 D HN 0.895 nan 8.370 nan 0.000 0.416 898 G N -0.461 108.351 108.800 0.021 0.000 2.623 898 G HA2 0.448 4.407 3.960 -0.000 0.000 0.290 898 G HA3 0.448 4.407 3.960 -0.000 0.000 0.290 898 G C 0.223 175.159 174.900 0.060 0.000 1.437 898 G CA -0.446 44.683 45.100 0.049 0.000 0.798 898 G HN -0.014 nan 8.290 nan 0.000 0.488 899 T N 0.690 115.285 114.554 0.069 0.000 3.366 899 T HA 0.387 4.737 4.350 -0.000 0.000 0.249 899 T C 1.708 176.450 174.700 0.070 0.000 1.028 899 T CA 1.271 63.401 62.100 0.050 0.000 0.938 899 T CB -0.429 68.446 68.868 0.012 0.000 1.046 899 T HN 2.057 nan 8.240 nan 0.000 0.587 900 G N 1.603 110.472 108.800 0.115 0.000 2.153 900 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 900 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 900 G C -0.063 174.808 174.900 -0.048 0.000 0.994 900 G CA 0.023 45.199 45.100 0.128 0.000 0.698 900 G HN 0.688 nan 8.290 nan 0.000 0.521 901 H N 0.136 119.158 119.070 -0.079 0.000 2.517 901 H HA 0.661 5.217 4.556 -0.000 0.000 0.317 901 H C 0.022 175.311 175.328 -0.065 0.000 1.080 901 H CA -0.026 55.909 56.048 -0.188 0.000 1.301 901 H CB 0.385 30.097 29.762 -0.084 0.000 1.425 901 H HN 0.743 nan 8.280 nan 0.000 0.471 902 Y N 1.891 121.903 120.300 -0.480 0.000 2.810 902 Y HA 0.247 4.797 4.550 -0.000 0.000 0.355 902 Y C -1.560 174.162 175.900 -0.296 0.000 1.211 902 Y CA -1.431 56.476 58.100 -0.322 0.000 1.112 902 Y CB 0.003 38.372 38.460 -0.151 0.000 1.383 902 Y HN 0.696 nan 8.280 nan 0.000 0.458 903 N N -0.564 118.173 118.700 0.060 0.000 2.989 903 N HA 0.244 4.984 4.740 -0.000 0.000 0.338 903 N C 0.516 176.050 175.510 0.040 0.000 1.369 903 N CA -0.203 52.844 53.050 -0.004 0.000 0.794 903 N CB 0.142 38.590 38.487 -0.065 0.000 1.359 903 N HN 0.802 nan 8.380 nan 0.000 0.609 904 E N -0.329 119.806 120.200 -0.108 0.000 2.516 904 E HA -0.093 4.257 4.350 -0.000 0.000 0.199 904 E C 0.170 176.648 176.600 -0.204 0.000 1.069 904 E CA 0.719 56.938 56.400 -0.301 0.000 0.876 904 E CB -0.189 29.032 29.700 -0.799 0.000 0.843 904 E HN 0.402 nan 8.360 nan 0.000 0.530 905 K N 1.083 121.445 120.400 -0.062 0.000 2.365 905 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 905 K C 2.201 178.848 176.600 0.077 0.000 1.045 905 K CA 0.769 57.072 56.287 0.026 0.000 0.962 905 K CB -0.394 32.134 32.500 0.046 0.000 0.759 905 K HN 0.503 nan 8.250 nan 0.000 0.469 906 I N -1.305 119.285 120.570 0.033 0.000 2.614 906 I HA -0.078 4.092 4.170 -0.000 0.000 0.258 906 I C 0.294 176.473 176.117 0.104 0.000 1.189 906 I CA 0.570 61.880 61.300 0.016 0.000 1.462 906 I CB -0.077 37.821 38.000 -0.170 0.000 1.092 906 I HN -0.210 nan 8.210 nan 0.000 0.442 910 S N 1.526 117.386 115.700 0.267 0.000 2.374 910 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 910 S C 1.646 176.334 174.600 0.146 0.000 1.037 910 S CA 1.915 60.251 58.200 0.227 0.000 1.024 910 S CB -0.584 62.713 63.200 0.162 0.000 0.861 910 S HN 0.426 nan 8.310 nan 0.000 0.456 911 L N 2.110 123.400 121.223 0.112 0.000 2.131 911 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 911 L C 2.234 179.242 176.870 0.230 0.000 1.092 911 L CA 1.821 56.744 54.840 0.139 0.000 0.759 911 L CB -1.244 40.879 42.059 0.106 0.000 0.903 911 L HN 0.300 nan 8.230 nan 0.000 0.435 912 G N -0.258 108.628 108.800 0.144 0.000 2.408 912 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 912 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 912 G C 1.484 176.458 174.900 0.124 0.000 1.150 912 G CA 0.864 46.047 45.100 0.138 0.000 0.776 912 G HN 0.350 nan 8.290 nan 0.000 0.542 913 I N 0.990 121.585 120.570 0.041 0.000 2.252 913 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 913 I C 2.777 179.079 176.117 0.310 0.000 1.102 913 I CA 0.733 62.100 61.300 0.111 0.000 1.385 913 I CB -0.938 37.115 38.000 0.089 0.000 1.064 913 I HN 0.175 nan 8.210 nan 0.000 0.414 914 I N 0.023 120.792 120.570 0.331 0.000 2.226 914 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 914 I C 2.533 178.813 176.117 0.273 0.000 1.100 914 I CA 1.253 62.732 61.300 0.298 0.000 1.374 914 I CB -0.437 37.657 38.000 0.157 0.000 1.057 914 I HN 0.073 nan 8.210 nan 0.000 0.413 915 F N 1.175 121.176 119.950 0.084 0.000 2.171 915 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 915 F C 2.182 177.894 175.800 -0.146 0.000 1.090 915 F CA 1.134 59.090 58.000 -0.072 0.000 1.293 915 F CB -0.697 38.222 39.000 -0.136 0.000 1.013 915 F HN 0.014 nan 8.300 nan 0.000 0.486 916 F N 1.240 121.116 119.950 -0.123 0.000 2.186 916 F HA -0.057 4.469 4.527 -0.000 0.000 0.299 916 F C 1.513 177.254 175.800 -0.098 0.000 1.090 916 F CA 0.970 58.861 58.000 -0.182 0.000 1.307 916 F CB -0.535 38.425 39.000 -0.067 0.000 1.019 916 F HN -0.048 nan 8.300 nan 0.000 0.489 920 Y N 6.815 126.597 120.300 -0.864 0.000 2.402 920 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 920 Y C -2.630 172.714 175.900 -0.928 0.000 0.960 920 Y CA -2.366 55.212 58.100 -0.870 0.000 1.228 920 Y CB 1.484 39.215 38.460 -1.215 0.000 1.120 920 Y HN -0.036 nan 8.280 nan 0.000 0.491 921 P HA 0.144 nan 4.420 nan 0.000 0.276 921 P C -1.127 175.744 177.300 -0.715 0.000 1.230 921 P CA 0.340 63.057 63.100 -0.638 0.000 0.776 921 P CB 1.049 32.483 31.700 -0.444 0.000 0.888 922 F N 0.462 120.366 119.950 -0.078 0.000 2.450 922 F HA 0.257 4.784 4.527 -0.000 0.000 0.328 922 F C 2.054 177.859 175.800 0.007 0.000 1.068 922 F CA -0.128 57.892 58.000 0.033 0.000 1.007 922 F CB 1.415 40.497 39.000 0.137 0.000 1.251 922 F HN 0.318 nan 8.300 nan 0.000 0.492 923 S N -1.119 114.721 115.700 0.233 0.000 2.444 923 S HA 0.090 4.560 4.470 -0.000 0.000 0.223 923 S C 0.655 175.332 174.600 0.128 0.000 1.054 923 S CA 0.580 58.855 58.200 0.125 0.000 0.947 923 S CB -0.290 62.959 63.200 0.083 0.000 0.850 923 S HN 0.709 nan 8.310 nan 0.000 0.527 924 T N -0.098 114.538 114.554 0.137 0.000 2.912 924 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 924 T C 0.599 175.342 174.700 0.071 0.000 1.030 924 T CA -0.260 61.893 62.100 0.088 0.000 1.020 924 T CB 1.240 70.145 68.868 0.062 0.000 1.056 924 T HN 0.444 nan 8.240 nan 0.000 0.480 928 R N 0.995 121.366 120.500 -0.215 0.000 2.094 928 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 928 R C 1.792 177.800 176.300 -0.486 0.000 1.137 928 R CA 2.177 57.763 56.100 -0.857 0.000 0.943 928 R CB -0.401 29.360 30.300 -0.899 0.000 0.850 928 R HN 0.157 nan 8.270 nan 0.000 0.433 929 V N 2.028 121.778 119.914 -0.274 0.000 2.252 929 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 929 V C 2.041 178.040 176.094 -0.157 0.000 1.056 929 V CA 2.216 64.399 62.300 -0.195 0.000 1.022 929 V CB -0.736 31.012 31.823 -0.126 0.000 0.641 929 V HN 0.458 nan 8.190 nan 0.000 0.445 930 N N 0.112 118.748 118.700 -0.106 0.000 2.120 930 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 930 N C 1.838 177.296 175.510 -0.087 0.000 1.024 930 N CA 1.701 54.705 53.050 -0.076 0.000 0.852 930 N CB -0.310 38.157 38.487 -0.034 0.000 1.003 930 N HN 0.461 nan 8.380 nan 0.000 0.424 931 I N 1.191 121.724 120.570 -0.061 0.000 2.226 931 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 931 I C 2.152 178.149 176.117 -0.200 0.000 1.100 931 I CA 0.854 62.123 61.300 -0.052 0.000 1.374 931 I CB -0.264 37.856 38.000 0.201 0.000 1.057 931 I HN 0.047 nan 8.210 nan 0.000 0.413 932 L N 0.455 121.541 121.223 -0.228 0.000 2.083 932 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 932 L C 2.595 179.314 176.870 -0.252 0.000 1.083 932 L CA 1.397 56.063 54.840 -0.290 0.000 0.752 932 L CB -0.513 41.377 42.059 -0.282 0.000 0.899 932 L HN 0.186 nan 8.230 nan 0.000 0.433 933 K N -0.154 120.132 120.400 -0.190 0.000 2.057 933 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 933 K C 2.150 178.658 176.600 -0.153 0.000 1.049 933 K CA 0.998 57.198 56.287 -0.145 0.000 0.931 933 K CB -0.056 32.377 32.500 -0.111 0.000 0.714 933 K HN 0.151 nan 8.250 nan 0.000 0.440 934 K N 0.953 121.245 120.400 -0.181 0.000 2.147 934 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 934 K C 2.084 178.510 176.600 -0.290 0.000 1.049 934 K CA 0.884 57.051 56.287 -0.198 0.000 0.936 934 K CB -0.070 32.318 32.500 -0.188 0.000 0.722 934 K HN 0.191 nan 8.250 nan 0.000 0.446 935 L N 0.020 121.009 121.223 -0.391 0.000 2.131 935 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 935 L C 2.267 178.957 176.870 -0.301 0.000 1.087 935 L CA 0.887 55.408 54.840 -0.532 0.000 0.767 935 L CB -0.102 41.506 42.059 -0.753 0.000 0.917 935 L HN 0.081 nan 8.230 nan 0.000 0.441 936 R N -0.217 120.188 120.500 -0.159 0.000 2.236 936 R HA -0.020 4.320 4.340 -0.000 0.000 0.208 936 R C 1.307 177.702 176.300 0.159 0.000 1.036 936 R CA 0.416 56.548 56.100 0.054 0.000 1.001 936 R CB -0.196 30.117 30.300 0.022 0.000 0.896 936 R HN 0.367 nan 8.270 nan 0.000 0.464 937 S N -0.128 115.576 115.700 0.007 0.000 2.598 937 S HA -0.013 4.457 4.470 -0.000 0.000 0.256 937 S C 1.674 176.267 174.600 -0.010 0.000 1.350 937 S CA -0.531 57.684 58.200 0.024 0.000 0.984 937 S CB 0.989 64.154 63.200 -0.059 0.000 0.930 937 S HN -0.061 nan 8.310 nan 0.000 0.577 938 V N 1.428 121.346 119.914 0.006 0.000 2.490 938 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 938 V C 2.653 178.590 176.094 -0.262 0.000 1.061 938 V CA 1.977 64.187 62.300 -0.150 0.000 1.064 938 V CB -1.892 29.924 31.823 -0.012 0.000 0.670 938 V HN 0.991 nan 8.190 nan 0.000 0.461 939 S N -0.257 115.341 115.700 -0.169 0.000 2.527 939 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 939 S C 0.842 175.329 174.600 -0.189 0.000 0.985 939 S CA -0.077 58.033 58.200 -0.150 0.000 0.921 939 S CB -0.685 62.456 63.200 -0.099 0.000 0.772 939 S HN 0.511 nan 8.310 nan 0.000 0.529 940 I N 1.609 122.023 120.570 -0.260 0.000 7.369 940 I HA -0.211 3.959 4.170 -0.000 0.000 0.126 940 I C 0.003 175.906 176.117 -0.357 0.000 1.710 940 I CA 0.446 61.543 61.300 -0.338 0.000 2.273 940 I CB -1.064 36.752 38.000 -0.306 0.000 3.400 940 I HN 0.459 nan 8.210 nan 0.000 0.235 941 E N 4.827 124.806 120.200 -0.369 0.000 2.134 941 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 941 E C -0.496 175.830 176.600 -0.456 0.000 0.959 941 E CA -0.745 55.480 56.400 -0.291 0.000 0.783 941 E CB 0.931 30.529 29.700 -0.170 0.000 1.095 941 E HN 0.245 nan 8.360 nan 0.000 0.399 942 F N 4.976 124.762 119.950 -0.274 0.000 2.371 942 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 942 F C -1.403 174.276 175.800 -0.201 0.000 1.107 942 F CA -1.741 56.038 58.000 -0.367 0.000 1.137 942 F CB 0.406 39.123 39.000 -0.473 0.000 1.214 942 F HN 0.398 nan 8.300 nan 0.000 0.536 943 P HA -0.018 nan 4.420 nan 0.000 0.269 943 P C -2.154 175.248 177.300 0.170 0.000 1.217 943 P CA -0.893 62.247 63.100 0.067 0.000 0.783 943 P CB 0.270 31.989 31.700 0.032 0.000 0.898 944 P HA -0.209 nan 4.420 nan 0.000 0.215 944 P C 0.705 178.101 177.300 0.160 0.000 1.157 944 P CA 1.933 65.111 63.100 0.130 0.000 0.868 944 P CB -0.307 31.451 31.700 0.097 0.000 0.788 945 D N -1.949 118.570 120.400 0.198 0.000 2.349 945 D HA -0.063 4.577 4.640 -0.000 0.000 0.224 945 D C 0.468 176.903 176.300 0.225 0.000 1.029 945 D CA -0.524 53.580 54.000 0.174 0.000 0.879 945 D CB -1.214 39.674 40.800 0.147 0.000 0.906 945 D HN 0.066 nan 8.370 nan 0.000 0.528 946 F N 2.253 122.293 119.950 0.150 0.000 2.590 946 F HA 0.037 4.564 4.527 -0.000 0.000 0.389 946 F C 0.645 176.459 175.800 0.022 0.000 1.049 946 F CA -0.529 57.544 58.000 0.123 0.000 1.199 946 F CB 0.350 39.396 39.000 0.078 0.000 1.058 946 F HN -0.131 nan 8.300 nan 0.000 0.556 947 D N 6.427 126.536 120.400 -0.484 0.000 2.429 947 D HA -0.064 4.575 4.640 -0.000 0.000 0.253 947 D C 0.870 176.919 176.300 -0.419 0.000 1.294 947 D CA 0.162 53.938 54.000 -0.374 0.000 1.063 947 D CB 0.160 40.746 40.800 -0.356 0.000 1.096 947 D HN 0.580 nan 8.370 nan 0.000 0.516 948 D N 2.700 123.003 120.400 -0.162 0.000 2.190 948 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 948 D C 1.135 177.379 176.300 -0.092 0.000 0.992 948 D CA 1.178 55.138 54.000 -0.068 0.000 0.854 948 D CB 0.213 41.015 40.800 0.003 0.000 0.936 948 D HN 0.504 nan 8.370 nan 0.000 0.462 949 N N -0.045 118.597 118.700 -0.097 0.000 2.336 949 N HA -0.032 4.708 4.740 -0.000 0.000 0.177 949 N C 0.998 176.460 175.510 -0.080 0.000 1.018 949 N CA 0.214 53.220 53.050 -0.072 0.000 0.878 949 N CB 0.434 38.889 38.487 -0.053 0.000 0.997 949 N HN 0.073 nan 8.380 nan 0.000 0.433 953 V N 3.048 123.026 119.914 0.106 0.000 2.535 953 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 953 V C 1.721 177.985 176.094 0.284 0.000 1.045 953 V CA 2.224 64.614 62.300 0.149 0.000 1.058 953 V CB 0.070 31.988 31.823 0.159 0.000 0.689 953 V HN 0.465 nan 8.190 nan 0.000 0.461 954 E N 0.478 120.898 120.200 0.367 0.000 2.204 954 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 954 E C 2.022 178.702 176.600 0.134 0.000 0.990 954 E CA 1.532 58.103 56.400 0.284 0.000 0.821 954 E CB -0.402 29.250 29.700 -0.080 0.000 0.750 954 E HN 0.663 nan 8.360 nan 0.000 0.477 955 K N 1.473 121.933 120.400 0.100 0.000 2.186 955 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 955 K C 2.251 178.834 176.600 -0.029 0.000 1.052 955 K CA 0.680 56.945 56.287 -0.036 0.000 0.965 955 K CB 0.115 32.577 32.500 -0.065 0.000 0.746 955 K HN -0.032 nan 8.250 nan 0.000 0.457 956 K N 0.821 121.224 120.400 0.005 0.000 2.057 956 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 956 K C 1.987 178.603 176.600 0.026 0.000 1.050 956 K CA 1.206 57.470 56.287 -0.038 0.000 0.935 956 K CB -0.011 32.412 32.500 -0.129 0.000 0.715 956 K HN 0.135 nan 8.250 nan 0.000 0.439 957 I N 0.895 121.545 120.570 0.133 0.000 2.233 957 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 957 I C 2.205 178.473 176.117 0.251 0.000 1.093 957 I CA 0.972 62.415 61.300 0.239 0.000 1.380 957 I CB -0.141 38.080 38.000 0.368 0.000 1.067 957 I HN 0.156 nan 8.210 nan 0.000 0.413 958 I N 0.282 121.006 120.570 0.257 0.000 2.226 958 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 958 I C 2.767 179.003 176.117 0.199 0.000 1.100 958 I CA 1.257 62.711 61.300 0.257 0.000 1.374 958 I CB -0.475 37.696 38.000 0.286 0.000 1.057 958 I HN 0.223 nan 8.210 nan 0.000 0.413 959 R N 1.133 121.766 120.500 0.221 0.000 2.115 959 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 959 R C 2.307 178.673 176.300 0.110 0.000 1.111 959 R CA 1.107 57.311 56.100 0.173 0.000 0.976 959 R CB -0.099 30.318 30.300 0.196 0.000 0.870 959 R HN 0.361 nan 8.270 nan 0.000 0.445 960 L N 0.532 121.829 121.223 0.124 0.000 2.027 960 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 960 L C 2.431 179.394 176.870 0.155 0.000 1.074 960 L CA 1.147 56.068 54.840 0.136 0.000 0.745 960 L CB -0.324 41.836 42.059 0.167 0.000 0.898 960 L HN 0.234 nan 8.230 nan 0.000 0.433 961 L N 0.028 121.351 121.223 0.166 0.000 2.046 961 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 961 L C 2.106 179.031 176.870 0.092 0.000 1.077 961 L CA 1.240 56.172 54.840 0.153 0.000 0.747 961 L CB -0.326 41.837 42.059 0.172 0.000 0.896 961 L HN 0.365 nan 8.230 nan 0.000 0.432 962 I N -3.295 117.272 120.570 -0.005 0.000 3.812 962 I HA 0.130 4.300 4.170 -0.000 0.000 0.319 962 I C 0.392 176.634 176.117 0.209 0.000 1.353 962 I CA -0.392 60.844 61.300 -0.105 0.000 1.170 962 I CB -0.446 37.327 38.000 -0.379 0.000 1.057 962 I HN 0.035 nan 8.210 nan 0.000 0.411 963 D N 1.998 122.515 120.400 0.196 0.000 2.424 963 D HA -0.041 4.599 4.640 -0.000 0.000 0.244 963 D C 0.916 177.409 176.300 0.322 0.000 1.134 963 D CA 0.334 54.442 54.000 0.180 0.000 0.881 963 D CB 0.613 41.493 40.800 0.133 0.000 1.191 963 D HN 0.420 nan 8.370 nan 0.000 0.445 964 H N 1.734 120.865 119.070 0.102 0.000 2.518 964 H HA -0.119 4.437 4.556 -0.000 0.000 0.289 964 H C 0.029 175.377 175.328 0.033 0.000 1.051 964 H CA 0.327 56.409 56.048 0.057 0.000 1.280 964 H CB 0.470 30.243 29.762 0.018 0.000 1.380 964 H HN 0.341 nan 8.280 nan 0.000 0.566 965 D N 0.785 121.288 120.400 0.171 0.000 2.443 965 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 965 D C -1.398 174.964 176.300 0.102 0.000 1.097 965 D CA -2.478 51.586 54.000 0.106 0.000 0.865 965 D CB 1.134 41.988 40.800 0.089 0.000 1.034 965 D HN 0.014 nan 8.370 nan 0.000 0.511 966 P HA -0.216 nan 4.420 nan 0.000 0.218 966 P C 0.418 177.765 177.300 0.079 0.000 1.146 966 P CA 1.208 64.356 63.100 0.080 0.000 0.820 966 P CB 0.192 31.920 31.700 0.047 0.000 0.778 967 N N -0.104 118.638 118.700 0.070 0.000 2.381 967 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 967 N C 1.579 177.136 175.510 0.077 0.000 1.025 967 N CA 0.634 53.723 53.050 0.065 0.000 0.888 967 N CB -0.165 38.355 38.487 0.056 0.000 0.965 967 N HN 0.307 nan 8.380 nan 0.000 0.438 968 K N 0.502 120.956 120.400 0.090 0.000 2.367 968 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 968 K C 0.165 176.840 176.600 0.124 0.000 1.027 968 K CA -0.066 56.281 56.287 0.101 0.000 1.075 968 K CB 0.421 32.977 32.500 0.094 0.000 0.845 968 K HN 0.016 nan 8.250 nan 0.000 0.529 969 R N 2.957 123.534 120.500 0.129 0.000 2.351 969 R HA 0.058 4.398 4.340 -0.000 0.000 0.318 969 R C -2.349 174.039 176.300 0.147 0.000 1.055 969 R CA -1.459 54.732 56.100 0.151 0.000 0.968 969 R CB 0.393 30.788 30.300 0.159 0.000 0.974 969 R HN 0.011 nan 8.270 nan 0.000 0.439 970 P HA 0.039 nan 4.420 nan 0.000 0.271 970 P C -0.170 177.216 177.300 0.144 0.000 1.218 970 P CA -0.202 63.001 63.100 0.170 0.000 0.780 970 P CB 1.022 32.867 31.700 0.243 0.000 0.901 971 G N 0.871 109.738 108.800 0.111 0.000 2.562 971 G HA2 0.368 4.328 3.960 -0.000 0.000 0.275 971 G HA3 0.368 4.328 3.960 -0.000 0.000 0.275 971 G C 1.159 176.120 174.900 0.101 0.000 1.196 971 G CA -0.034 45.132 45.100 0.110 0.000 0.908 971 G HN 0.506 nan 8.290 nan 0.000 0.524 972 A N 0.526 123.410 122.820 0.107 0.000 1.851 972 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 972 A C 2.396 179.991 177.584 0.020 0.000 1.195 972 A CA 2.224 54.283 52.037 0.036 0.000 0.622 972 A CB -0.515 18.485 19.000 0.001 0.000 0.831 972 A HN 0.567 nan 8.150 nan 0.000 0.444 973 R N -0.208 120.313 120.500 0.036 0.000 2.105 973 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 973 R C 2.078 178.378 176.300 0.000 0.000 1.135 973 R CA 2.404 58.517 56.100 0.022 0.000 0.967 973 R CB -1.539 28.781 30.300 0.034 0.000 0.861 973 R HN 0.501 nan 8.270 nan 0.000 0.442 974 T N 1.186 115.743 114.554 0.006 0.000 2.622 974 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 974 T C 1.782 176.440 174.700 -0.069 0.000 1.047 974 T CA 1.683 63.765 62.100 -0.031 0.000 1.159 974 T CB -0.292 68.576 68.868 -0.001 0.000 0.863 974 T HN 0.149 nan 8.240 nan 0.000 0.422 975 L N 0.399 121.626 121.223 0.006 0.000 1.989 975 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 975 L C 2.599 179.473 176.870 0.008 0.000 1.071 975 L CA 1.319 56.190 54.840 0.053 0.000 0.749 975 L CB -0.654 41.509 42.059 0.173 0.000 0.890 975 L HN 0.269 nan 8.230 nan 0.000 0.431 976 L N -0.069 121.156 121.223 0.003 0.000 2.089 976 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 976 L C 1.824 178.677 176.870 -0.028 0.000 1.079 976 L CA 1.302 56.142 54.840 -0.000 0.000 0.758 976 L CB -0.476 41.584 42.059 0.001 0.000 0.891 976 L HN 0.451 nan 8.230 nan 0.000 0.433 977 N N -1.333 117.327 118.700 -0.066 0.000 2.280 977 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 977 N C 1.880 177.281 175.510 -0.182 0.000 1.109 977 N CA 0.881 53.875 53.050 -0.093 0.000 0.855 977 N CB 0.233 38.675 38.487 -0.074 0.000 0.974 977 N HN 0.306 nan 8.380 nan 0.000 0.482 978 S N 0.131 115.655 115.700 -0.292 0.000 2.399 978 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 978 S C 1.698 175.998 174.600 -0.500 0.000 1.022 978 S CA 1.399 59.233 58.200 -0.610 0.000 0.983 978 S CB -0.411 62.127 63.200 -1.103 0.000 0.803 978 S HN 0.393 nan 8.310 nan 0.000 0.480 979 G N -0.573 108.088 108.800 -0.233 0.000 2.175 979 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 979 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 979 G C 0.443 175.375 174.900 0.054 0.000 0.982 979 G CA 0.308 45.352 45.100 -0.094 0.000 0.641 979 G HN 0.464 nan 8.290 nan 0.000 0.527 980 W N 0.497 121.799 121.300 0.005 0.000 2.576 980 W HA 0.465 5.125 4.660 -0.000 0.000 0.270 980 W C 1.516 177.996 176.519 -0.064 0.000 1.255 980 W CA -0.025 57.320 57.345 0.000 0.000 1.314 980 W CB -0.478 29.017 29.460 0.058 0.000 1.101 980 W HN 0.183 nan 8.180 nan 0.000 0.595 981 L N 2.236 123.542 121.223 0.139 0.000 2.349 981 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 981 L C -1.653 175.074 176.870 -0.238 0.000 1.115 981 L CA -1.820 52.970 54.840 -0.083 0.000 0.820 981 L CB -0.251 41.860 42.059 0.086 0.000 1.135 981 L HN -0.463 nan 8.230 nan 0.000 0.445 982 P HA 0.040 nan 4.420 nan 0.000 0.269 982 P C -0.536 176.645 177.300 -0.198 0.000 1.215 982 P CA -0.385 62.468 63.100 -0.411 0.000 0.780 982 P CB 0.578 31.863 31.700 -0.691 0.000 0.898 983 V N -0.492 119.353 119.914 -0.114 0.000 3.083 983 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 983 V C 0.281 176.367 176.094 -0.013 0.000 1.077 983 V CA -0.845 61.426 62.300 -0.048 0.000 1.073 983 V CB 0.235 32.032 31.823 -0.043 0.000 1.081 983 V HN 0.333 nan 8.190 nan 0.000 0.474 984 K N 1.774 122.189 120.400 0.026 0.000 2.469 984 K HA 0.108 4.428 4.320 -0.000 0.000 0.274 984 K C 0.109 176.750 176.600 0.069 0.000 0.983 984 K CA -0.177 56.151 56.287 0.069 0.000 0.974 984 K CB 0.079 32.623 32.500 0.073 0.000 0.913 984 K HN 0.878 nan 8.250 nan 0.000 0.493 985 H N 2.705 121.785 119.070 0.016 0.000 2.562 985 H HA -0.039 4.517 4.556 -0.000 0.000 0.352 985 H C 1.005 176.341 175.328 0.012 0.000 1.125 985 H CA 0.271 56.323 56.048 0.008 0.000 1.379 985 H CB 1.276 31.044 29.762 0.009 0.000 1.464 985 H HN 0.696 nan 8.280 nan 0.000 0.563 986 Q N 2.757 122.567 119.800 0.017 0.000 2.234 986 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 986 Q C 0.549 176.672 176.000 0.205 0.000 0.980 986 Q CA 1.825 57.686 55.803 0.097 0.000 0.869 986 Q CB 0.097 28.835 28.738 -0.000 0.000 0.912 986 Q HN 0.607 nan 8.270 nan 0.000 0.436 987 D N 1.125 121.759 120.400 0.390 0.000 2.178 987 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 987 D C 1.651 178.007 176.300 0.093 0.000 0.980 987 D CA 1.292 55.381 54.000 0.149 0.000 0.842 987 D CB -0.045 40.752 40.800 -0.006 0.000 0.948 987 D HN 0.548 nan 8.370 nan 0.000 0.472 988 E N 0.531 120.801 120.200 0.117 0.000 2.072 988 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 988 E C 2.169 178.815 176.600 0.078 0.000 0.985 988 E CA 0.578 57.030 56.400 0.087 0.000 0.801 988 E CB 0.283 30.044 29.700 0.101 0.000 0.750 988 E HN -0.010 nan 8.360 nan 0.000 0.452 989 V N 1.244 121.205 119.914 0.078 0.000 2.427 989 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 989 V C 2.307 178.430 176.094 0.048 0.000 1.051 989 V CA 1.405 63.740 62.300 0.057 0.000 1.048 989 V CB -0.338 31.512 31.823 0.046 0.000 0.666 989 V HN 0.334 nan 8.190 nan 0.000 0.456 990 I N -0.467 120.135 120.570 0.053 0.000 2.286 990 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 990 I C 2.543 178.683 176.117 0.037 0.000 1.115 990 I CA 1.537 62.862 61.300 0.042 0.000 1.392 990 I CB -0.363 37.664 38.000 0.045 0.000 1.065 990 I HN 0.260 nan 8.210 nan 0.000 0.418 991 K N 0.541 120.967 120.400 0.042 0.000 2.097 991 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 991 K C 1.965 178.588 176.600 0.039 0.000 1.050 991 K CA 1.239 57.549 56.287 0.038 0.000 0.938 991 K CB -0.078 32.446 32.500 0.039 0.000 0.718 991 K HN 0.363 nan 8.250 nan 0.000 0.442 992 E N 0.374 120.600 120.200 0.045 0.000 2.110 992 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 992 E C 1.991 178.608 176.600 0.028 0.000 0.988 992 E CA 0.963 57.388 56.400 0.041 0.000 0.804 992 E CB -0.034 29.693 29.700 0.046 0.000 0.745 992 E HN 0.310 nan 8.360 nan 0.000 0.458 993 A N 1.016 123.851 122.820 0.026 0.000 1.873 993 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 993 A C 2.161 179.756 177.584 0.017 0.000 1.186 993 A CA 0.998 53.046 52.037 0.019 0.000 0.616 993 A CB -0.590 18.421 19.000 0.018 0.000 0.823 993 A HN 0.132 nan 8.150 nan 0.000 0.442 994 L N -0.579 120.656 121.223 0.020 0.000 2.046 994 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 994 L C 1.282 178.162 176.870 0.018 0.000 1.077 994 L CA 0.992 55.843 54.840 0.018 0.000 0.747 994 L CB -0.261 41.809 42.059 0.019 0.000 0.896 994 L HN 0.154 nan 8.230 nan 0.000 0.432 995 K N 0.896 121.309 120.400 0.021 0.000 2.790 995 K HA 0.107 4.426 4.320 -0.000 0.000 0.229 995 K C 0.393 177.003 176.600 0.016 0.000 1.040 995 K CA 0.067 56.367 56.287 0.022 0.000 1.211 995 K CB -0.290 32.228 32.500 0.030 0.000 1.002 995 K HN 0.358 nan 8.250 nan 0.000 0.479 996 S N 0.000 115.707 115.700 0.011 0.000 2.498 996 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 996 S CA 0.000 58.203 58.200 0.005 0.000 1.107 996 S CB 0.000 63.202 63.200 0.003 0.000 0.593 996 S HN 0.000 nan 8.310 nan 0.000 0.517