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_E 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 XXXXXXXXKK 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 PVKHQDEVIK DATA SEQUENCE EALK 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 58.204 58.200 0.006 0.000 1.107 592 S CB 0.000 63.215 63.200 0.024 0.000 0.593 593 L N 2.619 123.856 121.223 0.023 0.000 2.448 593 L HA 0.565 4.906 4.340 0.001 0.000 0.258 593 L C 1.722 178.576 176.870 -0.026 0.000 1.104 593 L CA -0.425 54.424 54.840 0.016 0.000 0.800 593 L CB 0.358 42.467 42.059 0.082 0.000 1.241 593 L HN 0.355 nan 8.230 nan 0.000 0.472 594 R N -0.220 120.216 120.500 -0.108 0.000 2.094 594 R HA -0.267 4.073 4.340 0.001 0.000 0.239 594 R C 2.105 178.383 176.300 -0.037 0.000 1.137 594 R CA 2.150 58.109 56.100 -0.235 0.000 0.943 594 R CB -0.417 29.456 30.300 -0.711 0.000 0.850 594 R HN 0.593 nan 8.270 nan 0.000 0.433 595 Y N 0.505 120.776 120.300 -0.049 0.000 2.070 595 Y HA -0.202 4.349 4.550 0.001 0.000 0.280 595 Y C 2.164 178.147 175.900 0.138 0.000 1.148 595 Y CA 1.710 59.861 58.100 0.084 0.000 1.125 595 Y CB -0.772 37.494 38.460 -0.324 0.000 0.975 595 Y HN 0.238 nan 8.280 nan 0.000 0.492 596 A N -0.965 121.870 122.820 0.025 0.000 2.019 596 A HA -0.165 4.155 4.320 0.001 0.000 0.219 596 A C 2.383 179.923 177.584 -0.074 0.000 1.164 596 A CA 2.180 54.188 52.037 -0.049 0.000 0.644 596 A CB -1.072 17.951 19.000 0.037 0.000 0.805 596 A HN 0.578 nan 8.150 nan 0.000 0.449 597 S N -1.745 113.915 115.700 -0.067 0.000 2.483 597 S HA 0.032 4.503 4.470 0.001 0.000 0.221 597 S C 1.002 175.509 174.600 -0.155 0.000 1.030 597 S CA 0.808 58.950 58.200 -0.097 0.000 0.925 597 S CB -0.027 63.119 63.200 -0.091 0.000 0.795 597 S HN 0.348 nan 8.310 nan 0.000 0.511 598 D N -0.078 120.210 120.400 -0.188 0.000 2.389 598 D HA 0.398 5.039 4.640 0.001 0.000 0.206 598 D C -0.766 175.135 176.300 -0.665 0.000 1.055 598 D CA 0.231 53.984 54.000 -0.412 0.000 0.856 598 D CB 0.346 40.834 40.800 -0.520 0.000 0.957 598 D HN 0.366 nan 8.370 nan 0.000 0.509 599 F N 0.159 119.974 119.950 -0.224 0.000 2.577 599 F HA 0.431 4.958 4.527 0.001 0.000 0.318 599 F C 0.120 175.769 175.800 -0.252 0.000 1.065 599 F CA -1.160 56.713 58.000 -0.213 0.000 0.929 599 F CB 1.880 40.736 39.000 -0.240 0.000 1.237 599 F HN -0.464 nan 8.300 nan 0.000 0.468 600 E N 1.675 121.912 120.200 0.062 0.000 2.149 600 E HA 0.173 4.524 4.350 0.001 0.000 0.255 600 E C -0.882 175.769 176.600 0.085 0.000 0.888 600 E CA -0.499 55.917 56.400 0.026 0.000 0.742 600 E CB 0.881 30.600 29.700 0.030 0.000 1.164 600 E HN 0.552 nan 8.360 nan 0.000 0.422 601 E N 4.527 124.761 120.200 0.057 0.000 2.417 601 E HA -0.026 4.325 4.350 0.001 0.000 0.261 601 E C 0.527 177.175 176.600 0.081 0.000 1.000 601 E CA 0.027 56.498 56.400 0.118 0.000 0.919 601 E CB 0.478 30.272 29.700 0.156 0.000 0.955 601 E HN 0.539 nan 8.360 nan 0.000 0.455 602 I N 2.787 123.390 120.570 0.056 0.000 3.172 602 I HA 0.281 4.451 4.170 0.001 0.000 0.278 602 I C 0.680 176.794 176.117 -0.006 0.000 1.174 602 I CA 0.583 61.889 61.300 0.010 0.000 1.445 602 I CB -0.609 37.354 38.000 -0.063 0.000 1.175 602 I HN 0.514 nan 8.210 nan 0.000 0.447 603 A N -0.068 122.747 122.820 -0.008 0.000 2.566 603 A HA 0.607 4.928 4.320 0.001 0.000 0.290 603 A C -1.450 176.148 177.584 0.023 0.000 1.071 603 A CA -0.406 51.633 52.037 0.004 0.000 0.658 603 A CB 0.989 19.978 19.000 -0.019 0.000 1.285 603 A HN -0.225 nan 8.150 nan 0.000 0.427 604 V N 1.919 121.851 119.914 0.030 0.000 2.383 604 V HA 0.274 4.394 4.120 0.001 0.000 0.275 604 V C 0.853 176.970 176.094 0.040 0.000 1.036 604 V CA -0.033 62.289 62.300 0.036 0.000 0.889 604 V CB 0.912 32.754 31.823 0.032 0.000 0.985 604 V HN 0.766 nan 8.190 nan 0.000 0.459 605 L N 4.046 125.300 121.223 0.052 0.000 2.354 605 L HA 0.453 4.793 4.340 0.001 0.000 0.212 605 L C 1.079 177.985 176.870 0.060 0.000 1.091 605 L CA 0.847 55.731 54.840 0.073 0.000 0.828 605 L CB 0.121 42.247 42.059 0.111 0.000 0.973 605 L HN 0.792 nan 8.230 nan 0.000 0.461 606 G N -0.824 108.002 108.800 0.044 0.000 2.576 606 G HA2 0.434 4.394 3.960 0.001 0.000 0.290 606 G HA3 0.434 4.394 3.960 0.001 0.000 0.290 606 G C -2.006 172.907 174.900 0.020 0.000 1.442 606 G CA -0.387 44.732 45.100 0.032 0.000 0.792 606 G HN -0.141 nan 8.290 nan 0.000 0.491 607 Q N -0.461 119.348 119.800 0.015 0.000 2.310 607 Q HA 0.615 4.955 4.340 0.001 0.000 0.270 607 Q C 0.248 176.259 176.000 0.018 0.000 1.025 607 Q CA -0.395 55.415 55.803 0.012 0.000 0.772 607 Q CB 1.721 30.464 28.738 0.009 0.000 1.253 607 Q HN 0.944 nan 8.270 nan 0.000 0.450 608 G N 0.828 109.642 108.800 0.023 0.000 2.531 608 G HA2 0.535 4.496 3.960 0.001 0.000 0.313 608 G HA3 0.535 4.496 3.960 0.001 0.000 0.313 608 G C 0.247 175.194 174.900 0.078 0.000 1.238 608 G CA -0.138 44.988 45.100 0.043 0.000 0.994 608 G HN 0.741 nan 8.290 nan 0.000 0.493 609 A N -1.084 121.827 122.820 0.151 0.000 2.016 609 A HA 0.260 4.580 4.320 0.001 0.000 0.217 609 A C 1.394 179.114 177.584 0.227 0.000 1.162 609 A CA 0.930 53.088 52.037 0.203 0.000 0.662 609 A CB -0.202 18.979 19.000 0.301 0.000 0.812 609 A HN 0.407 nan 8.150 nan 0.000 0.450 610 F N -0.832 119.071 119.950 -0.078 0.000 2.653 610 F HA 0.474 5.001 4.527 0.001 0.000 0.304 610 F C 1.129 176.871 175.800 -0.096 0.000 1.092 610 F CA 0.061 58.008 58.000 -0.087 0.000 1.279 610 F CB 0.405 39.328 39.000 -0.127 0.000 1.044 610 F HN 0.329 nan 8.300 nan 0.000 0.564 611 G N -0.193 108.648 108.800 0.068 0.000 2.352 611 G HA2 0.237 4.197 3.960 0.001 0.000 0.302 611 G HA3 0.237 4.197 3.960 0.001 0.000 0.302 611 G C -1.510 173.374 174.900 -0.027 0.000 1.370 611 G CA -1.137 43.950 45.100 -0.021 0.000 0.918 611 G HN -0.005 nan 8.290 nan 0.000 0.610 612 Q N -1.291 118.479 119.800 -0.049 0.000 2.169 612 Q HA 0.726 5.067 4.340 0.001 0.000 0.234 612 Q C -0.650 175.321 176.000 -0.048 0.000 0.980 612 Q CA -1.048 54.738 55.803 -0.029 0.000 0.941 612 Q CB 2.510 31.242 28.738 -0.010 0.000 1.199 612 Q HN 0.371 nan 8.270 nan 0.000 0.496 613 V N 1.818 121.722 119.914 -0.015 0.000 2.334 613 V HA 0.338 4.458 4.120 0.001 0.000 0.281 613 V C -0.188 175.919 176.094 0.022 0.000 1.016 613 V CA -0.600 61.695 62.300 -0.009 0.000 0.832 613 V CB 1.208 33.043 31.823 0.019 0.000 0.999 613 V HN 0.612 nan 8.190 nan 0.000 0.439 614 V N 2.444 122.375 119.914 0.029 0.000 2.975 614 V HA 0.689 4.810 4.120 0.001 0.000 0.318 614 V C -0.299 175.836 176.094 0.069 0.000 1.077 614 V CA -1.072 61.265 62.300 0.062 0.000 1.000 614 V CB 1.837 33.724 31.823 0.108 0.000 1.066 614 V HN 0.801 nan 8.190 nan 0.000 0.452 615 K N 1.947 122.364 120.400 0.028 0.000 2.240 615 K HA 0.799 5.120 4.320 0.001 0.000 0.271 615 K C -0.549 176.035 176.600 -0.026 0.000 1.018 615 K CA -0.081 56.157 56.287 -0.081 0.000 0.874 615 K CB 1.191 33.535 32.500 -0.260 0.000 1.098 615 K HN 1.279 nan 8.250 nan 0.000 0.458 616 A N 4.164 127.032 122.820 0.081 0.000 2.539 616 A HA 0.513 4.834 4.320 0.001 0.000 0.296 616 A C -1.368 176.464 177.584 0.413 0.000 1.073 616 A CA -0.919 51.268 52.037 0.251 0.000 0.700 616 A CB 1.479 20.706 19.000 0.379 0.000 1.296 616 A HN 0.833 nan 8.150 nan 0.000 0.405 617 R N 1.509 122.245 120.500 0.393 0.000 2.407 617 R HA 0.274 4.614 4.340 0.001 0.000 0.303 617 R C -0.669 175.759 176.300 0.214 0.000 0.981 617 R CA -0.593 55.716 56.100 0.348 0.000 0.905 617 R CB 0.796 31.211 30.300 0.193 0.000 1.099 617 R HN 0.853 nan 8.270 nan 0.000 0.459 618 N N 2.464 121.256 118.700 0.153 0.000 2.514 618 N HA 0.054 4.795 4.740 0.001 0.000 0.277 618 N C 0.273 175.650 175.510 -0.221 0.000 1.126 618 N CA 0.230 53.133 53.050 -0.247 0.000 0.978 618 N CB 1.817 40.205 38.487 -0.166 0.000 1.106 618 N HN 0.731 nan 8.380 nan 0.000 0.461 619 A N 4.479 127.103 122.820 -0.327 0.000 2.014 619 A HA -0.027 4.294 4.320 0.001 0.000 0.218 619 A C 2.115 179.590 177.584 -0.181 0.000 1.163 619 A CA 0.873 52.781 52.037 -0.215 0.000 0.652 619 A CB -0.194 18.676 19.000 -0.217 0.000 0.808 619 A HN 0.754 nan 8.150 nan 0.000 0.449 620 L N -0.390 120.705 121.223 -0.215 0.000 2.131 620 L HA -0.039 4.301 4.340 0.001 0.000 0.206 620 L C 1.412 178.217 176.870 -0.109 0.000 1.087 620 L CA 1.418 56.164 54.840 -0.157 0.000 0.767 620 L CB -0.316 41.637 42.059 -0.176 0.000 0.917 620 L HN 0.557 nan 8.230 nan 0.000 0.441 621 D N -2.953 117.394 120.400 -0.089 0.000 2.513 621 D HA 0.036 4.677 4.640 0.001 0.000 0.222 621 D C 0.718 176.987 176.300 -0.052 0.000 1.210 621 D CA 0.047 54.017 54.000 -0.050 0.000 0.825 621 D CB 0.516 41.309 40.800 -0.012 0.000 1.037 621 D HN -0.051 nan 8.370 nan 0.000 0.506 622 S N -0.578 115.078 115.700 -0.072 0.000 3.319 622 S HA -0.257 4.214 4.470 0.001 0.000 0.319 622 S C 0.507 175.022 174.600 -0.142 0.000 1.236 622 S CA 0.644 58.781 58.200 -0.105 0.000 0.964 622 S CB -1.258 61.873 63.200 -0.116 0.000 1.040 622 S HN 0.535 nan 8.310 nan 0.000 0.620 623 R N -0.473 119.990 120.500 -0.062 0.000 2.500 623 R HA 0.496 4.837 4.340 0.001 0.000 0.277 623 R C -0.048 176.192 176.300 -0.099 0.000 1.026 623 R CA -0.380 55.625 56.100 -0.158 0.000 1.058 623 R CB 0.580 30.747 30.300 -0.222 0.000 1.078 623 R HN 0.334 nan 8.270 nan 0.000 0.509 624 Y N 1.060 121.215 120.300 -0.241 0.000 2.301 624 Y HA 0.214 4.765 4.550 0.001 0.000 0.325 624 Y C -0.367 175.327 175.900 -0.342 0.000 1.203 624 Y CA -0.382 57.585 58.100 -0.221 0.000 1.255 624 Y CB 1.030 39.264 38.460 -0.377 0.000 1.232 624 Y HN 0.431 nan 8.280 nan 0.000 0.501 625 Y N 0.156 120.613 120.300 0.261 0.000 2.562 625 Y HA 0.566 5.117 4.550 0.002 0.000 0.345 625 Y C -0.542 175.467 175.900 0.182 0.000 1.045 625 Y CA -1.359 56.906 58.100 0.275 0.000 1.028 625 Y CB 1.726 40.388 38.460 0.336 0.000 1.297 625 Y HN 0.558 nan 8.280 nan 0.000 0.463 626 A N 3.318 126.345 122.820 0.345 0.000 2.274 626 A HA 0.713 5.033 4.320 0.001 0.000 0.309 626 A C -1.081 176.572 177.584 0.115 0.000 1.226 626 A CA -0.415 51.739 52.037 0.195 0.000 0.853 626 A CB -0.003 19.073 19.000 0.127 0.000 1.146 626 A HN 0.503 nan 8.150 nan 0.000 0.518 627 I N 2.515 123.118 120.570 0.056 0.000 2.355 627 I HA 0.320 4.490 4.170 0.001 0.000 0.288 627 I C 0.205 176.263 176.117 -0.098 0.000 0.999 627 I CA -0.311 60.962 61.300 -0.045 0.000 1.163 627 I CB 1.353 39.322 38.000 -0.053 0.000 1.316 627 I HN 0.734 nan 8.210 nan 0.000 0.454 628 K N 7.082 127.390 120.400 -0.152 0.000 2.263 628 K HA 0.394 4.715 4.320 0.001 0.000 0.272 628 K C -0.593 175.817 176.600 -0.316 0.000 1.033 628 K CA -0.553 55.632 56.287 -0.171 0.000 0.884 628 K CB 0.989 33.422 32.500 -0.112 0.000 1.107 628 K HN 0.475 nan 8.250 nan 0.000 0.460 629 K N 4.720 124.903 120.400 -0.362 0.000 2.156 629 K HA 0.422 4.743 4.320 0.001 0.000 0.271 629 K C -0.458 175.930 176.600 -0.353 0.000 0.995 629 K CA -0.550 55.389 56.287 -0.581 0.000 0.890 629 K CB 1.398 33.548 32.500 -0.582 0.000 1.073 629 K HN 0.504 nan 8.250 nan 0.000 0.454 630 I N 3.484 123.834 120.570 -0.367 0.000 2.517 630 I HA 0.216 4.387 4.170 0.001 0.000 0.280 630 I C -0.365 175.708 176.117 -0.074 0.000 1.061 630 I CA -0.624 60.592 61.300 -0.140 0.000 1.091 630 I CB 1.269 39.186 38.000 -0.138 0.000 1.205 630 I HN 0.357 nan 8.210 nan 0.000 0.459 631 R N 5.380 125.886 120.500 0.011 0.000 2.265 631 R HA 0.565 4.906 4.340 0.001 0.000 0.314 631 R C -0.510 175.925 176.300 0.224 0.000 1.053 631 R CA -0.337 55.785 56.100 0.035 0.000 0.931 631 R CB 1.196 31.482 30.300 -0.024 0.000 1.024 631 R HN 0.636 nan 8.270 nan 0.000 0.457 632 H N -0.095 118.997 119.070 0.037 0.000 2.883 632 H HA 0.027 4.584 4.556 0.002 0.000 0.266 632 H C -0.749 174.604 175.328 0.043 0.000 1.446 632 H CA -0.518 55.572 56.048 0.070 0.000 1.179 632 H CB 1.731 31.647 29.762 0.257 0.000 1.806 632 H HN 0.497 nan 8.280 nan 0.000 0.467 633 T N 1.258 115.623 114.554 -0.315 0.000 2.908 633 T HA -0.077 4.273 4.350 0.001 0.000 0.325 633 T C 1.331 176.033 174.700 0.003 0.000 1.092 633 T CA 0.550 62.552 62.100 -0.163 0.000 1.125 633 T CB 0.542 69.281 68.868 -0.214 0.000 1.016 633 T HN 0.517 nan 8.240 nan 0.000 0.550 634 E N 0.593 120.794 120.200 0.002 0.000 2.208 634 E HA -0.111 4.240 4.350 0.001 0.000 0.193 634 E C 1.988 178.609 176.600 0.034 0.000 0.988 634 E CA 0.778 57.194 56.400 0.027 0.000 0.828 634 E CB 0.160 29.873 29.700 0.021 0.000 0.763 634 E HN 0.647 nan 8.360 nan 0.000 0.478 635 E N 0.132 120.347 120.200 0.025 0.000 2.152 635 E HA -0.113 4.237 4.350 0.001 0.000 0.192 635 E C 1.793 178.427 176.600 0.058 0.000 0.983 635 E CA 0.565 56.984 56.400 0.031 0.000 0.818 635 E CB 0.142 29.852 29.700 0.018 0.000 0.758 635 E HN 0.010 nan 8.360 nan 0.000 0.467 636 K N 0.603 121.067 120.400 0.107 0.000 2.365 636 K HA 0.059 4.380 4.320 0.001 0.000 0.197 636 K C 2.069 178.751 176.600 0.136 0.000 1.042 636 K CA 0.241 56.638 56.287 0.183 0.000 0.987 636 K CB 0.207 32.982 32.500 0.459 0.000 0.779 636 K HN 0.166 nan 8.250 nan 0.000 0.484 637 L N 0.762 122.053 121.223 0.112 0.000 2.127 637 L HA -0.093 4.248 4.340 0.001 0.000 0.203 637 L C 2.165 179.045 176.870 0.018 0.000 1.080 637 L CA 0.972 55.844 54.840 0.053 0.000 0.768 637 L CB -0.478 41.613 42.059 0.054 0.000 0.924 637 L HN 0.079 nan 8.230 nan 0.000 0.444 638 S N -1.030 114.685 115.700 0.025 0.000 2.493 638 S HA -0.167 4.303 4.470 0.001 0.000 0.243 638 S C 1.876 176.476 174.600 0.000 0.000 0.991 638 S CA 1.368 59.576 58.200 0.013 0.000 0.957 638 S CB -0.982 62.229 63.200 0.018 0.000 0.756 638 S HN 0.600 nan 8.310 nan 0.000 0.521 639 T N 1.062 115.614 114.554 -0.002 0.000 2.985 639 T HA 0.127 4.478 4.350 0.001 0.000 0.266 639 T C 1.697 176.375 174.700 -0.036 0.000 1.076 639 T CA 0.775 62.864 62.100 -0.017 0.000 1.135 639 T CB -0.796 68.064 68.868 -0.014 0.000 0.890 639 T HN 0.777 nan 8.240 nan 0.000 0.480 640 I N -1.740 118.804 120.570 -0.043 0.000 3.956 640 I HA 0.383 4.554 4.170 0.001 0.000 0.333 640 I C 1.780 177.867 176.117 -0.050 0.000 1.302 640 I CA -0.242 61.022 61.300 -0.060 0.000 1.122 640 I CB -0.325 37.623 38.000 -0.087 0.000 1.013 640 I HN 0.054 nan 8.210 nan 0.000 0.405 641 L N 0.659 121.863 121.223 -0.031 0.000 2.083 641 L HA -0.122 4.219 4.340 0.001 0.000 0.209 641 L C 2.652 179.507 176.870 -0.025 0.000 1.083 641 L CA 1.423 56.252 54.840 -0.020 0.000 0.752 641 L CB -0.578 41.480 42.059 -0.002 0.000 0.899 641 L HN 0.336 nan 8.230 nan 0.000 0.433 642 S N -0.242 115.439 115.700 -0.031 0.000 2.356 642 S HA -0.196 4.275 4.470 0.001 0.000 0.223 642 S C 1.790 176.358 174.600 -0.053 0.000 1.032 642 S CA 1.307 59.486 58.200 -0.035 0.000 1.005 642 S CB -0.229 62.949 63.200 -0.036 0.000 0.867 642 S HN 0.451 nan 8.310 nan 0.000 0.449 643 E N 0.744 120.905 120.200 -0.065 0.000 2.085 643 E HA -0.097 4.254 4.350 0.001 0.000 0.194 643 E C 0.863 177.390 176.600 -0.121 0.000 0.994 643 E CA 0.701 57.048 56.400 -0.088 0.000 0.801 643 E CB -0.299 29.350 29.700 -0.084 0.000 0.743 643 E HN 0.214 nan 8.360 nan 0.000 0.453 647 L N 0.989 122.053 121.223 -0.266 0.000 2.079 647 L HA -0.151 4.189 4.340 0.001 0.000 0.210 647 L C 2.621 179.328 176.870 -0.271 0.000 1.081 647 L CA 1.708 56.276 54.840 -0.454 0.000 0.752 647 L CB -0.541 40.982 42.059 -0.893 0.000 0.896 647 L HN 0.400 nan 8.230 nan 0.000 0.433 648 A N -0.172 122.567 122.820 -0.135 0.000 2.125 648 A HA -0.180 4.141 4.320 0.001 0.000 0.219 648 A C 2.451 180.035 177.584 -0.000 0.000 1.156 648 A CA 1.731 53.760 52.037 -0.013 0.000 0.671 648 A CB -0.497 18.528 19.000 0.042 0.000 0.794 648 A HN 0.540 nan 8.150 nan 0.000 0.459 649 S N -1.300 114.387 115.700 -0.020 0.000 2.501 649 S HA 0.214 4.685 4.470 0.001 0.000 0.220 649 S C 0.518 175.144 174.600 0.044 0.000 0.997 649 S CA -0.248 57.961 58.200 0.014 0.000 0.919 649 S CB -0.456 62.746 63.200 0.003 0.000 0.778 649 S HN 0.164 nan 8.310 nan 0.000 0.523 650 L N 2.894 124.134 121.223 0.028 0.000 2.473 650 L HA 0.461 4.802 4.340 0.001 0.000 0.268 650 L C 0.162 177.118 176.870 0.143 0.000 1.215 650 L CA 0.520 55.446 54.840 0.143 0.000 0.823 650 L CB 0.183 42.307 42.059 0.108 0.000 1.099 650 L HN 0.525 nan 8.230 nan 0.000 0.483 651 N N 0.904 119.723 118.700 0.198 0.000 3.049 651 N HA 0.206 4.946 4.740 0.001 0.000 0.241 651 N C -1.596 173.858 175.510 -0.093 0.000 1.323 651 N CA -0.400 52.684 53.050 0.056 0.000 0.824 651 N CB 0.227 38.736 38.487 0.037 0.000 1.557 651 N HN 0.583 nan 8.380 nan 0.000 0.612 652 H N 2.275 121.229 119.070 -0.194 0.000 2.865 652 H HA 0.203 4.759 4.556 0.001 0.000 0.362 652 H C 0.387 175.610 175.328 -0.175 0.000 1.114 652 H CA -0.304 55.524 56.048 -0.367 0.000 1.208 652 H CB 1.903 31.345 29.762 -0.533 0.000 1.727 652 H HN 0.686 nan 8.280 nan 0.000 0.534 653 Q N 2.896 122.432 119.800 -0.440 0.000 2.297 653 Q HA -0.126 4.214 4.340 0.001 0.000 0.208 653 Q C 0.048 176.185 176.000 0.229 0.000 0.981 653 Q CA 1.521 57.225 55.803 -0.165 0.000 0.876 653 Q CB -0.089 28.434 28.738 -0.358 0.000 0.921 653 Q HN 0.652 nan 8.270 nan 0.000 0.446 654 Y N 0.597 121.129 120.300 0.386 0.000 2.625 654 Y HA 0.391 4.941 4.550 0.001 0.000 0.285 654 Y C -0.258 175.769 175.900 0.211 0.000 1.168 654 Y CA -1.075 57.182 58.100 0.262 0.000 1.250 654 Y CB 1.230 39.823 38.460 0.221 0.000 1.130 654 Y HN -0.103 nan 8.280 nan 0.000 0.526 655 V N 0.730 120.869 119.914 0.375 0.000 2.569 655 V HA 0.157 4.278 4.120 0.001 0.000 0.301 655 V C 0.013 176.282 176.094 0.291 0.000 1.044 655 V CA -1.305 61.200 62.300 0.342 0.000 0.874 655 V CB 1.912 33.947 31.823 0.354 0.000 1.002 655 V HN -0.143 nan 8.190 nan 0.000 0.424 656 V N 5.823 125.928 119.914 0.319 0.000 2.644 656 V HA 0.049 4.169 4.120 0.001 0.000 0.305 656 V C 0.939 177.146 176.094 0.188 0.000 1.053 656 V CA 0.177 62.599 62.300 0.203 0.000 1.186 656 V CB 0.071 32.002 31.823 0.181 0.000 0.895 656 V HN 0.717 nan 8.190 nan 0.000 0.490 657 R N 3.407 123.908 120.500 0.001 0.000 2.539 657 R HA 0.269 4.610 4.340 0.001 0.000 0.275 657 R C -1.029 175.108 176.300 -0.270 0.000 1.077 657 R CA -0.194 55.791 56.100 -0.192 0.000 1.097 657 R CB 0.432 30.380 30.300 -0.586 0.000 1.018 657 R HN 0.572 nan 8.270 nan 0.000 0.483 658 Y N 2.274 122.344 120.300 -0.383 0.000 2.575 658 Y HA 0.184 4.734 4.550 0.001 0.000 0.326 658 Y C 0.522 176.296 175.900 -0.211 0.000 0.979 658 Y CA -0.532 57.430 58.100 -0.230 0.000 1.286 658 Y CB 0.581 38.934 38.460 -0.179 0.000 1.093 658 Y HN 0.552 nan 8.280 nan 0.000 0.501 659 Y N 1.445 121.853 120.300 0.181 0.000 2.153 659 Y HA 0.237 4.788 4.550 0.001 0.000 0.289 659 Y C 1.375 177.369 175.900 0.156 0.000 1.119 659 Y CA 0.825 59.020 58.100 0.159 0.000 1.116 659 Y CB 0.147 38.693 38.460 0.142 0.000 1.004 659 Y HN 0.480 nan 8.280 nan 0.000 0.501 660 A N -0.720 122.313 122.820 0.355 0.000 2.564 660 A HA 0.900 5.221 4.320 0.001 0.000 0.288 660 A C -1.521 176.262 177.584 0.331 0.000 1.164 660 A CA -0.197 52.047 52.037 0.345 0.000 0.712 660 A CB 1.182 20.423 19.000 0.402 0.000 1.303 660 A HN 0.268 nan 8.150 nan 0.000 0.418 661 A N -0.604 122.440 122.820 0.373 0.000 2.540 661 A HA 0.771 5.091 4.320 0.001 0.000 0.297 661 A C -1.280 176.539 177.584 0.390 0.000 1.056 661 A CA 0.015 52.179 52.037 0.213 0.000 0.700 661 A CB 0.416 19.474 19.000 0.097 0.000 1.280 661 A HN 2.195 nan 8.150 nan 0.000 0.398 662 W N 0.701 122.077 121.300 0.126 0.000 3.025 662 W HA 0.775 5.435 4.660 0.001 0.000 0.343 662 W C -2.308 174.311 176.519 0.167 0.000 1.246 662 W CA -1.045 56.371 57.345 0.118 0.000 1.178 662 W CB 1.003 30.516 29.460 0.089 0.000 1.463 662 W HN 0.562 nan 8.180 nan 0.000 0.578 663 L N 2.365 123.789 121.223 0.334 0.000 2.341 663 L HA 0.475 4.815 4.340 0.001 0.000 0.278 663 L C 0.054 177.113 176.870 0.316 0.000 1.005 663 L CA -0.708 54.269 54.840 0.228 0.000 0.818 663 L CB 1.730 43.876 42.059 0.145 0.000 1.259 663 L HN 0.596 nan 8.230 nan 0.000 0.418 769 R N 1.153 121.697 120.500 0.072 0.000 2.707 769 R HA 0.490 4.831 4.340 0.001 0.000 0.272 769 R C -0.538 175.788 176.300 0.043 0.000 1.011 769 R CA -0.946 55.191 56.100 0.062 0.000 0.893 769 R CB 1.530 31.867 30.300 0.062 0.000 1.233 769 R HN 0.956 nan 8.270 nan 0.000 0.464 781 K N 2.001 122.381 120.400 -0.034 0.000 2.263 781 K HA 0.388 4.709 4.320 0.001 0.000 0.272 781 K C -0.959 175.639 176.600 -0.002 0.000 1.033 781 K CA -0.363 55.902 56.287 -0.038 0.000 0.884 781 K CB 1.935 34.402 32.500 -0.055 0.000 1.107 781 K HN 0.013 nan 8.250 nan 0.000 0.460 782 S N 0.830 116.537 115.700 0.011 0.000 2.713 782 S HA 0.382 4.852 4.470 0.001 0.000 0.283 782 S C -0.146 174.460 174.600 0.009 0.000 1.161 782 S CA -0.598 57.622 58.200 0.033 0.000 0.999 782 S CB 1.454 64.683 63.200 0.049 0.000 1.039 782 S HN 0.439 nan 8.310 nan 0.000 0.548 783 T N 2.196 116.751 114.554 0.002 0.000 2.792 783 T HA 0.436 4.787 4.350 0.001 0.000 0.280 783 T C -0.862 173.708 174.700 -0.215 0.000 0.990 783 T CA -0.434 61.570 62.100 -0.159 0.000 0.960 783 T CB 0.911 69.621 68.868 -0.265 0.000 0.939 783 T HN 0.332 nan 8.240 nan 0.000 0.439 784 L N 4.368 125.406 121.223 -0.308 0.000 2.265 784 L HA 0.623 4.963 4.340 0.001 0.000 0.288 784 L C -1.430 175.091 176.870 -0.581 0.000 1.058 784 L CA -0.303 54.364 54.840 -0.289 0.000 0.809 784 L CB -0.151 41.803 42.059 -0.176 0.000 1.179 784 L HN 0.497 nan 8.230 nan 0.000 0.429 785 F N 5.797 125.344 119.950 -0.672 0.000 2.443 785 F HA 0.568 5.095 4.527 0.001 0.000 0.335 785 F C 0.062 175.360 175.800 -0.836 0.000 1.104 785 F CA -0.369 57.042 58.000 -0.980 0.000 1.013 785 F CB 1.380 39.263 39.000 -1.861 0.000 1.136 785 F HN 0.243 nan 8.300 nan 0.000 0.470 786 I N 3.225 123.555 120.570 -0.400 0.000 2.439 786 I HA 0.238 4.408 4.170 0.001 0.000 0.283 786 I C -0.312 175.718 176.117 -0.144 0.000 1.023 786 I CA -0.548 60.633 61.300 -0.198 0.000 1.100 786 I CB 1.661 39.613 38.000 -0.080 0.000 1.238 786 I HN 0.614 nan 8.210 nan 0.000 0.445 790 Y N 3.277 123.572 120.300 -0.008 0.000 2.328 790 Y HA 0.600 5.150 4.550 0.001 0.000 0.337 790 Y C -1.112 174.719 175.900 -0.115 0.000 1.008 790 Y CA -0.493 57.563 58.100 -0.073 0.000 1.129 790 Y CB 0.917 39.362 38.460 -0.025 0.000 1.185 790 Y HN 0.593 nan 8.280 nan 0.000 0.476 791 C N 5.551 124.258 119.300 -0.989 0.000 2.563 791 C HA 0.443 4.904 4.460 0.001 0.000 0.314 791 C C -0.240 174.158 174.990 -0.987 0.000 1.199 791 C CA -1.069 57.438 59.018 -0.851 0.000 1.564 791 C CB 1.136 28.417 27.740 -0.765 0.000 2.173 791 C HN 0.840 nan 8.230 nan 0.000 0.485 792 E N 1.040 120.903 120.200 -0.563 0.000 2.408 792 E HA 0.021 4.372 4.350 0.001 0.000 0.259 792 E C 0.730 177.329 176.600 -0.001 0.000 1.110 792 E CA 0.123 56.379 56.400 -0.241 0.000 0.929 792 E CB 0.371 30.052 29.700 -0.032 0.000 0.971 792 E HN 0.566 nan 8.360 nan 0.000 0.438 793 N N 1.480 120.229 118.700 0.083 0.000 2.617 793 N HA -0.105 4.635 4.740 0.001 0.000 0.198 793 N C -0.403 175.178 175.510 0.118 0.000 1.317 793 N CA 0.250 53.388 53.050 0.147 0.000 0.892 793 N CB 0.052 38.598 38.487 0.098 0.000 1.041 793 N HN 0.147 nan 8.380 nan 0.000 0.450 794 R N 0.870 121.444 120.500 0.123 0.000 2.605 794 R HA 0.038 4.379 4.340 0.001 0.000 0.271 794 R C -0.058 176.302 176.300 0.100 0.000 1.418 794 R CA 0.178 56.338 56.100 0.100 0.000 1.102 794 R CB -0.961 29.391 30.300 0.087 0.000 1.131 794 R HN 0.159 nan 8.270 nan 0.000 0.554 795 T N 0.413 114.992 114.554 0.040 0.000 2.893 795 T HA 0.178 4.528 4.350 0.001 0.000 0.279 795 T C 1.340 176.041 174.700 0.003 0.000 0.991 795 T CA -0.686 61.371 62.100 -0.072 0.000 0.950 795 T CB 0.879 69.608 68.868 -0.232 0.000 1.223 795 T HN 0.437 nan 8.240 nan 0.000 0.585 796 L N 1.252 122.455 121.223 -0.032 0.000 2.156 796 L HA 0.144 4.485 4.340 0.001 0.000 0.208 796 L C 2.123 179.048 176.870 0.093 0.000 1.095 796 L CA 1.680 56.532 54.840 0.020 0.000 0.770 796 L CB -1.105 40.947 42.059 -0.012 0.000 0.914 796 L HN 0.846 nan 8.230 nan 0.000 0.439 797 Y N 0.677 120.965 120.300 -0.020 0.000 2.151 797 Y HA -0.319 4.232 4.550 0.001 0.000 0.284 797 Y C 2.040 178.011 175.900 0.118 0.000 1.166 797 Y CA 2.206 60.352 58.100 0.077 0.000 1.163 797 Y CB -0.473 37.999 38.460 0.020 0.000 0.974 797 Y HN 0.340 nan 8.280 nan 0.000 0.511 798 D N 0.430 121.015 120.400 0.309 0.000 2.104 798 D HA -0.211 4.430 4.640 0.001 0.000 0.194 798 D C 2.347 178.684 176.300 0.061 0.000 0.994 798 D CA 1.870 55.985 54.000 0.192 0.000 0.830 798 D CB -0.635 40.267 40.800 0.170 0.000 0.959 798 D HN 0.434 nan 8.370 nan 0.000 0.452 799 L N 0.291 121.543 121.223 0.048 0.000 2.079 799 L HA -0.154 4.186 4.340 0.001 0.000 0.210 799 L C 2.396 179.244 176.870 -0.037 0.000 1.081 799 L CA 0.820 55.669 54.840 0.015 0.000 0.752 799 L CB -0.424 41.651 42.059 0.027 0.000 0.896 799 L HN 0.077 nan 8.230 nan 0.000 0.433 800 I N -0.865 119.656 120.570 -0.082 0.000 2.188 800 I HA -0.228 3.943 4.170 0.001 0.000 0.237 800 I C 1.564 177.480 176.117 -0.336 0.000 1.073 800 I CA 1.198 62.368 61.300 -0.217 0.000 1.359 800 I CB -0.343 37.497 38.000 -0.267 0.000 1.083 800 I HN 0.219 nan 8.210 nan 0.000 0.412 801 H N -0.851 118.067 119.070 -0.253 0.000 2.592 801 H HA 0.168 4.725 4.556 0.001 0.000 0.291 801 H C 1.161 176.407 175.328 -0.136 0.000 1.052 801 H CA 0.311 56.215 56.048 -0.240 0.000 1.175 801 H CB 0.426 29.915 29.762 -0.455 0.000 1.378 801 H HN 0.128 nan 8.280 nan 0.000 0.576 802 S N -0.770 114.919 115.700 -0.017 0.000 2.391 802 S HA 0.054 4.525 4.470 0.001 0.000 0.275 802 S C 0.635 175.238 174.600 0.004 0.000 1.032 802 S CA -0.239 57.971 58.200 0.016 0.000 1.421 802 S CB 0.455 63.688 63.200 0.056 0.000 1.176 802 S HN 0.356 nan 8.310 nan 0.000 0.615 803 E N 1.579 121.771 120.200 -0.014 0.000 2.968 803 E HA 0.337 4.687 4.350 0.001 0.000 0.202 803 E C -0.748 175.837 176.600 -0.024 0.000 0.979 803 E CA -0.205 56.190 56.400 -0.009 0.000 1.192 803 E CB 0.231 29.936 29.700 0.008 0.000 1.059 803 E HN 0.384 nan 8.360 nan 0.000 0.470 804 N N 1.508 120.179 118.700 -0.050 0.000 2.686 804 N HA -0.222 4.519 4.740 0.001 0.000 0.261 804 N C 0.725 176.208 175.510 -0.045 0.000 1.001 804 N CA 0.305 53.317 53.050 -0.064 0.000 0.764 804 N CB -0.571 37.885 38.487 -0.051 0.000 0.898 804 N HN 0.306 nan 8.380 nan 0.000 0.544 805 L N 1.576 122.772 121.223 -0.046 0.000 2.275 805 L HA -0.105 4.236 4.340 0.001 0.000 0.215 805 L C 1.948 178.844 176.870 0.044 0.000 1.119 805 L CA 2.120 56.965 54.840 0.007 0.000 0.790 805 L CB -0.396 41.666 42.059 0.006 0.000 0.919 805 L HN 0.478 nan 8.230 nan 0.000 0.443 806 N N -1.564 117.104 118.700 -0.053 0.000 2.289 806 N HA -0.249 4.492 4.740 0.001 0.000 0.184 806 N C 1.683 177.201 175.510 0.014 0.000 1.016 806 N CA 1.472 54.475 53.050 -0.077 0.000 0.872 806 N CB -0.419 37.937 38.487 -0.218 0.000 0.973 806 N HN 0.525 nan 8.380 nan 0.000 0.433 807 Q N -0.133 119.658 119.800 -0.014 0.000 2.137 807 Q HA 0.048 4.389 4.340 0.001 0.000 0.198 807 Q C 0.298 176.291 176.000 -0.012 0.000 0.960 807 Q CA 0.709 56.498 55.803 -0.022 0.000 0.847 807 Q CB 0.112 28.823 28.738 -0.044 0.000 0.915 807 Q HN 0.582 nan 8.270 nan 0.000 0.448 808 Q N 1.075 120.875 119.800 0.000 0.000 2.837 808 Q HA 0.095 4.436 4.340 0.001 0.000 0.235 808 Q C 0.452 176.349 176.000 -0.172 0.000 1.348 808 Q CA -0.204 55.572 55.803 -0.045 0.000 0.990 808 Q CB 0.357 29.087 28.738 -0.013 0.000 1.570 808 Q HN 0.205 nan 8.270 nan 0.000 0.575 809 R N 1.623 121.960 120.500 -0.272 0.000 2.115 809 R HA -0.238 4.103 4.340 0.001 0.000 0.239 809 R C 0.700 176.617 176.300 -0.639 0.000 1.133 809 R CA 2.218 57.909 56.100 -0.682 0.000 0.935 809 R CB 0.165 30.314 30.300 -0.252 0.000 0.853 809 R HN 0.535 nan 8.270 nan 0.000 0.433 810 D N -0.398 119.874 120.400 -0.213 0.000 2.178 810 D HA -0.153 4.488 4.640 0.001 0.000 0.201 810 D C 1.747 178.043 176.300 -0.008 0.000 0.980 810 D CA 1.145 55.117 54.000 -0.047 0.000 0.842 810 D CB -0.004 40.768 40.800 -0.047 0.000 0.948 810 D HN 0.256 nan 8.370 nan 0.000 0.472 811 E N -0.710 119.456 120.200 -0.056 0.000 2.107 811 E HA -0.155 4.195 4.350 0.001 0.000 0.191 811 E C 1.798 178.462 176.600 0.107 0.000 0.982 811 E CA 0.858 57.276 56.400 0.030 0.000 0.809 811 E CB -0.309 29.409 29.700 0.029 0.000 0.756 811 E HN 0.668 nan 8.360 nan 0.000 0.459 812 Y N -3.229 117.121 120.300 0.084 0.000 2.516 812 Y HA 0.069 4.619 4.550 0.001 0.000 0.291 812 Y C 1.653 177.615 175.900 0.103 0.000 1.131 812 Y CA -0.076 58.060 58.100 0.060 0.000 1.281 812 Y CB -0.630 37.824 38.460 -0.009 0.000 1.013 812 Y HN -0.008 nan 8.280 nan 0.000 0.554 813 W N 1.616 123.075 121.300 0.265 0.000 2.476 813 W HA 0.056 4.716 4.660 0.001 0.000 0.281 813 W C 2.785 179.426 176.519 0.204 0.000 1.230 813 W CA 0.802 58.313 57.345 0.276 0.000 1.287 813 W CB 0.033 29.562 29.460 0.114 0.000 1.108 813 W HN -0.054 nan 8.180 nan 0.000 0.567 814 R N 0.687 121.398 120.500 0.350 0.000 2.062 814 R HA -0.159 4.181 4.340 0.001 0.000 0.231 814 R C 1.989 178.378 176.300 0.148 0.000 1.136 814 R CA 1.597 57.823 56.100 0.210 0.000 0.948 814 R CB -0.809 29.573 30.300 0.136 0.000 0.845 814 R HN 0.203 nan 8.270 nan 0.000 0.430 815 L N 0.191 121.497 121.223 0.139 0.000 2.131 815 L HA -0.183 4.158 4.340 0.001 0.000 0.210 815 L C 2.384 179.288 176.870 0.057 0.000 1.092 815 L CA 0.991 55.867 54.840 0.060 0.000 0.759 815 L CB -0.459 41.650 42.059 0.083 0.000 0.903 815 L HN 0.242 nan 8.230 nan 0.000 0.435 816 F N 0.787 120.722 119.950 -0.025 0.000 2.146 816 F HA -0.176 4.352 4.527 0.001 0.000 0.298 816 F C 2.707 178.468 175.800 -0.065 0.000 1.096 816 F CA 1.470 59.380 58.000 -0.149 0.000 1.275 816 F CB -0.226 38.552 39.000 -0.370 0.000 1.008 816 F HN -0.145 nan 8.300 nan 0.000 0.480 817 R N -0.098 120.393 120.500 -0.014 0.000 2.081 817 R HA -0.160 4.181 4.340 0.001 0.000 0.235 817 R C 2.291 178.544 176.300 -0.079 0.000 1.131 817 R CA 1.763 57.824 56.100 -0.066 0.000 0.960 817 R CB -0.420 29.940 30.300 0.101 0.000 0.856 817 R HN 0.464 nan 8.270 nan 0.000 0.436 818 Q N 0.242 119.992 119.800 -0.082 0.000 2.050 818 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 818 Q C 2.199 178.127 176.000 -0.119 0.000 0.980 818 Q CA 1.395 57.098 55.803 -0.166 0.000 0.840 818 Q CB -0.145 28.214 28.738 -0.632 0.000 0.898 818 Q HN 0.393 nan 8.270 nan 0.000 0.424 819 I N 0.324 120.773 120.570 -0.202 0.000 2.226 819 I HA -0.277 3.893 4.170 0.001 0.000 0.245 819 I C 2.177 178.161 176.117 -0.223 0.000 1.100 819 I CA 0.663 61.843 61.300 -0.200 0.000 1.374 819 I CB -0.199 37.667 38.000 -0.224 0.000 1.057 819 I HN 0.198 nan 8.210 nan 0.000 0.413 820 L N 0.593 121.620 121.223 -0.326 0.000 2.046 820 L HA -0.192 4.148 4.340 0.001 0.000 0.208 820 L C 2.530 179.315 176.870 -0.141 0.000 1.077 820 L CA 1.833 56.490 54.840 -0.303 0.000 0.747 820 L CB -0.877 40.933 42.059 -0.415 0.000 0.896 820 L HN 0.192 nan 8.230 nan 0.000 0.432 821 E N -0.516 119.663 120.200 -0.035 0.000 2.085 821 E HA -0.205 4.145 4.350 0.001 0.000 0.194 821 E C 2.196 178.783 176.600 -0.022 0.000 0.994 821 E CA 1.362 57.802 56.400 0.068 0.000 0.801 821 E CB -0.365 29.497 29.700 0.270 0.000 0.743 821 E HN 0.530 nan 8.360 nan 0.000 0.453 822 A N 1.319 124.120 122.820 -0.032 0.000 1.877 822 A HA -0.140 4.180 4.320 0.001 0.000 0.216 822 A C 2.406 179.874 177.584 -0.193 0.000 1.186 822 A CA 1.157 53.081 52.037 -0.188 0.000 0.620 822 A CB -0.754 18.227 19.000 -0.032 0.000 0.822 822 A HN 0.179 nan 8.150 nan 0.000 0.443 823 L N -0.508 120.574 121.223 -0.236 0.000 2.131 823 L HA -0.152 4.188 4.340 0.001 0.000 0.210 823 L C 2.920 179.545 176.870 -0.409 0.000 1.092 823 L CA 1.381 55.955 54.840 -0.443 0.000 0.759 823 L CB -0.499 41.291 42.059 -0.448 0.000 0.903 823 L HN 0.554 nan 8.230 nan 0.000 0.435 824 S N -0.373 115.219 115.700 -0.180 0.000 2.353 824 S HA -0.289 4.182 4.470 0.001 0.000 0.222 824 S C 2.110 176.700 174.600 -0.017 0.000 1.035 824 S CA 1.481 59.645 58.200 -0.059 0.000 1.025 824 S CB -0.425 62.773 63.200 -0.004 0.000 0.902 824 S HN 0.481 nan 8.310 nan 0.000 0.440 825 Y N 1.692 121.908 120.300 -0.139 0.000 2.145 825 Y HA -0.048 4.502 4.550 0.001 0.000 0.286 825 Y C 1.979 177.849 175.900 -0.050 0.000 1.145 825 Y CA 1.734 59.781 58.100 -0.088 0.000 1.148 825 Y CB -0.513 37.846 38.460 -0.170 0.000 0.981 825 Y HN 0.318 nan 8.280 nan 0.000 0.507 826 I N -0.410 120.092 120.570 -0.113 0.000 2.099 826 I HA -0.410 3.761 4.170 0.001 0.000 0.239 826 I C 2.213 178.319 176.117 -0.018 0.000 1.066 826 I CA 2.099 63.355 61.300 -0.073 0.000 1.324 826 I CB -0.665 37.370 38.000 0.059 0.000 1.037 826 I HN 0.329 nan 8.210 nan 0.000 0.401 827 H N -0.420 118.626 119.070 -0.040 0.000 2.518 827 H HA -0.086 4.470 4.556 0.001 0.000 0.289 827 H C 2.092 177.378 175.328 -0.071 0.000 1.051 827 H CA 0.914 56.942 56.048 -0.033 0.000 1.280 827 H CB 0.052 29.809 29.762 -0.008 0.000 1.380 827 H HN 0.356 nan 8.280 nan 0.000 0.566 828 S N 0.212 115.906 115.700 -0.010 0.000 2.710 828 S HA 0.012 4.483 4.470 0.001 0.000 0.224 828 S C 1.266 175.782 174.600 -0.141 0.000 0.948 828 S CA 0.048 58.209 58.200 -0.064 0.000 0.949 828 S CB 0.388 63.546 63.200 -0.069 0.000 0.778 828 S HN 0.275 nan 8.310 nan 0.000 0.498 829 Q N -0.093 119.620 119.800 -0.146 0.000 2.140 829 Q HA 0.305 4.646 4.340 0.001 0.000 0.227 829 Q C 1.143 177.094 176.000 -0.081 0.000 0.798 829 Q CA 0.623 56.331 55.803 -0.159 0.000 0.987 829 Q CB 0.832 29.413 28.738 -0.262 0.000 1.161 829 Q HN 0.722 nan 8.270 nan 0.000 0.480 830 G N 1.508 110.286 108.800 -0.038 0.000 2.141 830 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 830 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 830 G C 0.159 175.056 174.900 -0.005 0.000 0.982 830 G CA 0.178 45.263 45.100 -0.026 0.000 0.662 830 G HN 0.283 nan 8.290 nan 0.000 0.527 831 I N 0.659 121.249 120.570 0.035 0.000 2.498 831 I HA 0.606 4.776 4.170 0.001 0.000 0.301 831 I C 0.496 176.731 176.117 0.198 0.000 0.984 831 I CA -1.157 60.191 61.300 0.079 0.000 1.204 831 I CB 1.613 39.648 38.000 0.059 0.000 1.362 831 I HN -0.040 nan 8.210 nan 0.000 0.471 832 I N 3.791 124.475 120.570 0.189 0.000 2.465 832 I HA 0.199 4.370 4.170 0.001 0.000 0.291 832 I C 0.599 176.867 176.117 0.251 0.000 1.014 832 I CA -0.579 60.859 61.300 0.231 0.000 1.093 832 I CB 1.949 40.044 38.000 0.157 0.000 1.267 832 I HN 0.648 nan 8.210 nan 0.000 0.431 833 H N 5.982 125.139 119.070 0.144 0.000 2.299 833 H HA 0.003 4.560 4.556 0.001 0.000 0.302 833 H C 0.833 176.151 175.328 -0.017 0.000 1.078 833 H CA 2.126 58.140 56.048 -0.057 0.000 1.323 833 H CB 0.274 29.856 29.762 -0.300 0.000 1.381 833 H HN 0.559 nan 8.280 nan 0.000 0.498 834 R N -1.575 118.995 120.500 0.117 0.000 3.989 834 R HA -0.230 4.111 4.340 0.001 0.000 0.377 834 R C -0.336 175.984 176.300 0.033 0.000 1.158 834 R CA 1.003 57.120 56.100 0.028 0.000 1.035 834 R CB -2.249 28.049 30.300 -0.005 0.000 1.557 834 R HN 0.473 nan 8.270 nan 0.000 0.551 835 N N -0.047 118.764 118.700 0.185 0.000 2.550 835 N HA 0.105 4.846 4.740 0.001 0.000 0.277 835 N C -1.410 174.249 175.510 0.248 0.000 1.595 835 N CA -0.368 52.772 53.050 0.149 0.000 0.888 835 N CB 0.575 39.058 38.487 -0.007 0.000 1.424 835 N HN 0.131 nan 8.380 nan 0.000 0.501 836 L N 1.532 122.832 121.223 0.129 0.000 2.369 836 L HA 0.434 4.775 4.340 0.001 0.000 0.279 836 L C -0.489 176.210 176.870 -0.284 0.000 1.108 836 L CA 0.724 55.439 54.840 -0.209 0.000 0.852 836 L CB 0.014 41.904 42.059 -0.282 0.000 1.169 836 L HN 0.120 nan 8.230 nan 0.000 0.452 837 K N 4.994 125.174 120.400 -0.368 0.000 2.512 837 K HA 0.571 4.892 4.320 0.001 0.000 0.263 837 K C -2.581 173.766 176.600 -0.422 0.000 0.966 837 K CA -1.856 54.049 56.287 -0.638 0.000 0.851 837 K CB 1.506 33.703 32.500 -0.505 0.000 1.395 837 K HN 0.235 nan 8.250 nan 0.000 0.440 841 I N 2.546 122.893 120.570 -0.371 0.000 2.276 841 I HA 0.269 4.440 4.170 0.001 0.000 0.290 841 I C -0.333 175.653 176.117 -0.218 0.000 1.109 841 I CA -0.330 60.853 61.300 -0.195 0.000 1.229 841 I CB -0.404 37.505 38.000 -0.152 0.000 1.452 841 I HN -0.182 nan 8.210 nan 0.000 0.497 842 F N 5.845 125.786 119.950 -0.014 0.000 2.406 842 F HA 0.341 4.868 4.527 0.001 0.000 0.327 842 F C 0.581 176.375 175.800 -0.010 0.000 1.153 842 F CA -0.335 57.658 58.000 -0.011 0.000 1.218 842 F CB 0.619 39.607 39.000 -0.020 0.000 1.215 842 F HN 0.159 nan 8.300 nan 0.000 0.570 843 I N 2.174 122.848 120.570 0.173 0.000 2.439 843 I HA 0.163 4.334 4.170 0.001 0.000 0.283 843 I C -0.588 175.585 176.117 0.094 0.000 1.023 843 I CA -0.928 60.429 61.300 0.096 0.000 1.100 843 I CB 0.875 38.912 38.000 0.061 0.000 1.238 843 I HN 0.554 nan 8.210 nan 0.000 0.445 844 D N 4.654 125.101 120.400 0.078 0.000 2.414 844 D HA 0.117 4.758 4.640 0.001 0.000 0.259 844 D C 0.849 177.181 176.300 0.053 0.000 1.269 844 D CA -0.267 53.769 54.000 0.060 0.000 1.028 844 D CB 0.854 41.689 40.800 0.058 0.000 1.093 844 D HN 0.453 nan 8.370 nan 0.000 0.545 845 E N -0.868 119.362 120.200 0.049 0.000 2.118 845 E HA -0.135 4.215 4.350 0.001 0.000 0.195 845 E C 1.501 178.128 176.600 0.045 0.000 0.992 845 E CA 1.529 57.957 56.400 0.047 0.000 0.804 845 E CB -0.121 29.607 29.700 0.045 0.000 0.741 845 E HN 0.339 nan 8.360 nan 0.000 0.458 846 S N 0.050 115.778 115.700 0.047 0.000 2.701 846 S HA 0.110 4.581 4.470 0.001 0.000 0.220 846 S C 0.467 175.093 174.600 0.044 0.000 0.954 846 S CA -0.043 58.185 58.200 0.046 0.000 0.936 846 S CB 0.080 63.311 63.200 0.053 0.000 0.777 846 S HN 0.226 nan 8.310 nan 0.000 0.518 847 R N 0.963 121.488 120.500 0.041 0.000 3.651 847 R HA -0.133 4.208 4.340 0.001 0.000 0.292 847 R C -1.201 175.110 176.300 0.018 0.000 1.161 847 R CA 0.343 56.464 56.100 0.034 0.000 0.787 847 R CB -1.715 28.606 30.300 0.034 0.000 1.249 847 R HN 0.304 nan 8.270 nan 0.000 0.476 848 N N -0.740 117.971 118.700 0.018 0.000 2.466 848 N HA 0.316 5.057 4.740 0.001 0.000 0.294 848 N C -0.135 175.343 175.510 -0.053 0.000 1.129 848 N CA -0.486 52.545 53.050 -0.031 0.000 0.931 848 N CB 1.688 40.196 38.487 0.035 0.000 1.193 848 N HN -0.093 nan 8.380 nan 0.000 0.500 849 V N 1.354 121.146 119.914 -0.204 0.000 2.924 849 V HA 0.176 4.296 4.120 0.001 0.000 0.305 849 V C 0.254 176.351 176.094 0.005 0.000 1.073 849 V CA 0.283 62.496 62.300 -0.145 0.000 1.098 849 V CB 0.691 32.350 31.823 -0.273 0.000 1.000 849 V HN 0.576 nan 8.190 nan 0.000 0.484 850 K N 3.800 124.264 120.400 0.108 0.000 2.690 850 K HA 0.372 4.693 4.320 0.001 0.000 0.264 850 K C -1.496 175.265 176.600 0.267 0.000 1.040 850 K CA -0.574 55.841 56.287 0.213 0.000 0.946 850 K CB 0.978 33.599 32.500 0.202 0.000 1.268 850 K HN 0.385 nan 8.250 nan 0.000 0.473 851 I N 2.891 123.592 120.570 0.218 0.000 2.471 851 I HA 0.343 4.514 4.170 0.001 0.000 0.286 851 I C 0.975 177.318 176.117 0.376 0.000 1.079 851 I CA 0.094 61.492 61.300 0.165 0.000 1.398 851 I CB 0.373 38.351 38.000 -0.037 0.000 1.403 851 I HN 0.710 nan 8.210 nan 0.000 0.530 852 G N 3.496 112.574 108.800 0.464 0.000 2.949 852 G HA2 0.473 4.433 3.960 0.001 0.000 0.285 852 G HA3 0.473 4.433 3.960 0.001 0.000 0.285 852 G C -0.673 174.587 174.900 0.601 0.000 1.395 852 G CA -0.488 44.975 45.100 0.605 0.000 0.901 852 G HN 0.554 nan 8.290 nan 0.000 0.519 853 D N -1.594 119.157 120.400 0.584 0.000 2.746 853 D HA -0.169 4.471 4.640 0.001 0.000 0.241 853 D C -0.495 175.936 176.300 0.219 0.000 1.140 853 D CA 0.265 54.508 54.000 0.404 0.000 0.707 853 D CB -1.380 39.602 40.800 0.302 0.000 1.034 853 D HN 0.231 nan 8.370 nan 0.000 0.423 854 F N 0.351 120.309 119.950 0.013 0.000 2.506 854 F HA 0.444 4.971 4.527 0.001 0.000 0.351 854 F C 1.982 177.590 175.800 -0.321 0.000 1.136 854 F CA 0.562 58.265 58.000 -0.495 0.000 1.298 854 F CB 0.658 39.453 39.000 -0.341 0.000 1.145 854 F HN 0.141 nan 8.300 nan 0.000 0.593 855 G N 2.962 111.606 108.800 -0.259 0.000 2.403 855 G HA2 0.432 4.393 3.960 0.001 0.000 0.259 855 G HA3 0.432 4.393 3.960 0.001 0.000 0.259 855 G C 0.026 174.892 174.900 -0.057 0.000 1.244 855 G CA -0.524 44.508 45.100 -0.114 0.000 0.849 855 G HN 0.737 nan 8.290 nan 0.000 0.532 856 L N 1.399 122.580 121.223 -0.070 0.000 3.014 856 L HA 0.395 4.736 4.340 0.001 0.000 0.263 856 L C 1.208 178.017 176.870 -0.102 0.000 1.207 856 L CA -0.130 54.661 54.840 -0.081 0.000 1.017 856 L CB -0.022 41.979 42.059 -0.096 0.000 1.360 856 L HN 0.617 nan 8.230 nan 0.000 0.560 857 A N 0.050 122.818 122.820 -0.087 0.000 2.793 857 A HA 0.800 5.121 4.320 0.001 0.000 0.236 857 A C 0.154 177.736 177.584 -0.003 0.000 1.242 857 A CA -0.264 51.722 52.037 -0.085 0.000 0.885 857 A CB 1.146 20.068 19.000 -0.131 0.000 1.436 857 A HN 0.120 nan 8.150 nan 0.000 0.483 858 K N -0.326 120.083 120.400 0.015 0.000 2.618 858 K HA 0.075 4.396 4.320 0.001 0.000 0.205 858 K C 0.992 177.648 176.600 0.095 0.000 1.445 858 K CA 0.399 56.749 56.287 0.105 0.000 1.034 858 K CB 0.299 32.831 32.500 0.053 0.000 1.209 858 K HN 0.601 nan 8.250 nan 0.000 0.627 859 N N 1.429 120.149 118.700 0.034 0.000 2.244 859 N HA -0.087 4.653 4.740 0.001 0.000 0.183 859 N C 1.091 176.620 175.510 0.031 0.000 1.016 859 N CA 0.717 53.786 53.050 0.031 0.000 0.866 859 N CB -0.242 38.253 38.487 0.013 0.000 0.980 859 N HN 0.031 nan 8.380 nan 0.000 0.430 887 T N -1.446 113.097 114.554 -0.017 0.000 3.231 887 T HA 0.566 4.917 4.350 0.001 0.000 0.269 887 T C 1.106 175.840 174.700 0.055 0.000 0.849 887 T CA 1.666 63.786 62.100 0.034 0.000 0.837 887 T CB -0.260 68.635 68.868 0.046 0.000 1.254 887 T HN 0.930 nan 8.240 nan 0.000 0.640 891 V N 2.405 122.438 119.914 0.197 0.000 2.555 891 V HA 0.740 4.860 4.120 0.001 0.000 0.286 891 V C 0.717 176.816 176.094 0.007 0.000 1.044 891 V CA -0.174 62.181 62.300 0.090 0.000 1.026 891 V CB 0.603 32.428 31.823 0.003 0.000 0.981 891 V HN 0.305 nan 8.190 nan 0.000 0.480 892 A N 5.248 127.975 122.820 -0.154 0.000 2.492 892 A HA 0.250 4.571 4.320 0.001 0.000 0.236 892 A C 1.388 178.654 177.584 -0.531 0.000 1.078 892 A CA 0.733 52.342 52.037 -0.713 0.000 0.773 892 A CB -0.101 18.620 19.000 -0.464 0.000 1.023 892 A HN 1.063 nan 8.150 nan 0.000 0.504 893 T N 0.909 115.084 114.554 -0.631 0.000 2.777 893 T HA -0.111 4.240 4.350 0.001 0.000 0.266 893 T C 1.568 176.173 174.700 -0.158 0.000 1.040 893 T CA 1.406 63.359 62.100 -0.244 0.000 1.141 893 T CB -0.270 68.581 68.868 -0.029 0.000 0.868 893 T HN 0.886 nan 8.240 nan 0.000 0.444 894 E N 2.027 122.137 120.200 -0.151 0.000 2.501 894 E HA -0.083 4.268 4.350 0.001 0.000 0.203 894 E C 1.617 178.186 176.600 -0.052 0.000 1.072 894 E CA 0.441 56.798 56.400 -0.072 0.000 0.885 894 E CB -0.610 29.068 29.700 -0.036 0.000 0.813 894 E HN 0.342 nan 8.360 nan 0.000 0.556 895 V N 0.711 120.564 119.914 -0.101 0.000 2.326 895 V HA -0.089 4.032 4.120 0.001 0.000 0.238 895 V C 1.498 177.571 176.094 -0.034 0.000 1.038 895 V CA 0.641 62.891 62.300 -0.083 0.000 1.032 895 V CB -0.334 31.398 31.823 -0.153 0.000 0.675 895 V HN 0.108 nan 8.190 nan 0.000 0.467 901 H N -1.283 117.796 119.070 0.015 0.000 3.379 901 H HA 0.842 5.399 4.556 0.001 0.000 0.298 901 H C -0.745 174.635 175.328 0.086 0.000 1.672 901 H CA -0.223 55.806 56.048 -0.031 0.000 1.446 901 H CB 1.130 30.821 29.762 -0.119 0.000 1.710 901 H HN 0.874 nan 8.280 nan 0.000 0.791 902 Y N -1.258 119.113 120.300 0.117 0.000 2.741 902 Y HA 0.437 4.988 4.550 0.001 0.000 0.339 902 Y C -1.434 174.465 175.900 -0.001 0.000 1.226 902 Y CA -1.211 56.909 58.100 0.033 0.000 1.072 902 Y CB 0.506 38.972 38.460 0.009 0.000 1.331 902 Y HN 0.715 nan 8.280 nan 0.000 0.453 903 N N -1.385 117.468 118.700 0.255 0.000 3.229 903 N HA 0.230 4.970 4.740 0.001 0.000 0.315 903 N C 0.474 176.027 175.510 0.072 0.000 1.520 903 N CA -0.346 52.769 53.050 0.108 0.000 0.769 903 N CB 0.261 38.758 38.487 0.017 0.000 1.766 903 N HN 0.731 nan 8.380 nan 0.000 0.618 904 E N 0.299 120.438 120.200 -0.102 0.000 2.219 904 E HA -0.255 4.096 4.350 0.001 0.000 0.198 904 E C 0.571 177.057 176.600 -0.191 0.000 0.998 904 E CA 1.375 57.568 56.400 -0.347 0.000 0.818 904 E CB -0.411 28.784 29.700 -0.841 0.000 0.741 904 E HN 0.544 nan 8.360 nan 0.000 0.477 905 K N 0.456 120.823 120.400 -0.055 0.000 2.442 905 K HA -0.019 4.301 4.320 0.001 0.000 0.199 905 K C 1.908 178.550 176.600 0.071 0.000 1.044 905 K CA 0.510 56.816 56.287 0.032 0.000 0.941 905 K CB -0.162 32.366 32.500 0.047 0.000 0.759 905 K HN 0.214 nan 8.250 nan 0.000 0.472 906 I N 1.030 121.623 120.570 0.038 0.000 2.286 906 I HA -0.193 3.977 4.170 0.001 0.000 0.248 906 I C 0.577 176.754 176.117 0.100 0.000 1.115 906 I CA 1.149 62.460 61.300 0.018 0.000 1.392 906 I CB -0.803 37.143 38.000 -0.090 0.000 1.065 906 I HN 0.204 nan 8.210 nan 0.000 0.418 910 S N 1.513 117.360 115.700 0.245 0.000 2.383 910 S HA -0.187 4.284 4.470 0.001 0.000 0.229 910 S C 1.663 176.344 174.600 0.135 0.000 1.030 910 S CA 1.741 60.064 58.200 0.205 0.000 1.002 910 S CB -0.552 62.748 63.200 0.165 0.000 0.829 910 S HN 0.426 nan 8.310 nan 0.000 0.467 911 L N 2.437 123.724 121.223 0.106 0.000 2.012 911 L HA 0.007 4.348 4.340 0.001 0.000 0.210 911 L C 2.291 179.289 176.870 0.213 0.000 1.073 911 L CA 2.137 57.053 54.840 0.127 0.000 0.748 911 L CB -1.436 40.683 42.059 0.101 0.000 0.891 911 L HN 0.296 nan 8.230 nan 0.000 0.431 912 G N -0.060 108.831 108.800 0.151 0.000 2.442 912 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 912 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 912 G C 1.482 176.448 174.900 0.110 0.000 1.141 912 G CA 1.014 46.200 45.100 0.144 0.000 0.763 912 G HN 0.408 nan 8.290 nan 0.000 0.554 913 I N 0.924 121.510 120.570 0.027 0.000 2.353 913 I HA -0.005 4.166 4.170 0.001 0.000 0.248 913 I C 2.731 179.011 176.117 0.272 0.000 1.119 913 I CA 0.642 61.981 61.300 0.065 0.000 1.417 913 I CB -0.980 37.038 38.000 0.030 0.000 1.078 913 I HN 0.185 nan 8.210 nan 0.000 0.421 914 I N 0.007 120.757 120.570 0.300 0.000 2.394 914 I HA -0.291 3.880 4.170 0.001 0.000 0.251 914 I C 2.480 178.767 176.117 0.284 0.000 1.136 914 I CA 1.091 62.559 61.300 0.279 0.000 1.425 914 I CB -0.394 37.689 38.000 0.138 0.000 1.079 914 I HN 0.067 nan 8.210 nan 0.000 0.425 915 F N 1.088 121.083 119.950 0.076 0.000 2.259 915 F HA -0.184 4.344 4.527 0.001 0.000 0.298 915 F C 2.148 177.868 175.800 -0.133 0.000 1.088 915 F CA 0.914 58.862 58.000 -0.086 0.000 1.358 915 F CB -0.684 38.203 39.000 -0.188 0.000 1.040 915 F HN -0.007 nan 8.300 nan 0.000 0.505 916 F N 1.272 121.145 119.950 -0.128 0.000 2.102 916 F HA -0.110 4.418 4.527 0.001 0.000 0.298 916 F C 1.567 177.324 175.800 -0.072 0.000 1.105 916 F CA 1.214 59.095 58.000 -0.199 0.000 1.239 916 F CB -0.490 38.455 39.000 -0.091 0.000 0.991 916 F HN -0.061 nan 8.300 nan 0.000 0.474 920 Y N 6.336 126.238 120.300 -0.664 0.000 2.338 920 Y HA 0.724 5.275 4.550 0.001 0.000 0.328 920 Y C -2.794 172.646 175.900 -0.766 0.000 0.965 920 Y CA -2.548 55.145 58.100 -0.678 0.000 1.208 920 Y CB 1.772 39.673 38.460 -0.930 0.000 1.132 920 Y HN -0.054 nan 8.280 nan 0.000 0.469 921 P HA 0.187 nan 4.420 nan 0.000 0.275 921 P C -1.296 175.389 177.300 -1.024 0.000 1.228 921 P CA 0.167 62.788 63.100 -0.798 0.000 0.786 921 P CB 1.042 32.431 31.700 -0.518 0.000 0.927 922 F N 0.464 120.257 119.950 -0.262 0.000 2.444 922 F HA 0.165 4.693 4.527 0.001 0.000 0.342 922 F C 1.975 177.744 175.800 -0.052 0.000 1.121 922 F CA -0.186 57.758 58.000 -0.093 0.000 0.997 922 F CB 1.307 40.354 39.000 0.079 0.000 1.130 922 F HN 0.256 nan 8.300 nan 0.000 0.454 923 S N 0.362 116.128 115.700 0.111 0.000 2.356 923 S HA -0.073 4.397 4.470 0.001 0.000 0.223 923 S C 0.793 175.455 174.600 0.103 0.000 1.032 923 S CA 1.319 59.561 58.200 0.070 0.000 1.005 923 S CB -0.667 62.566 63.200 0.055 0.000 0.867 923 S HN 0.734 nan 8.310 nan 0.000 0.449 924 T N -2.133 112.503 114.554 0.136 0.000 2.865 924 T HA 0.707 5.058 4.350 0.001 0.000 0.294 924 T C 0.356 175.110 174.700 0.089 0.000 1.119 924 T CA -0.482 61.677 62.100 0.098 0.000 1.007 924 T CB 1.301 70.209 68.868 0.067 0.000 1.225 924 T HN 0.354 nan 8.240 nan 0.000 0.515 928 R N 1.015 121.549 120.500 0.058 0.000 2.082 928 R HA -0.129 4.212 4.340 0.001 0.000 0.234 928 R C 2.181 178.368 176.300 -0.187 0.000 1.136 928 R CA 2.679 58.636 56.100 -0.237 0.000 0.935 928 R CB -0.558 29.441 30.300 -0.503 0.000 0.842 928 R HN 0.190 nan 8.270 nan 0.000 0.430 929 V N -0.058 119.771 119.914 -0.141 0.000 2.392 929 V HA -0.236 3.885 4.120 0.001 0.000 0.249 929 V C 2.091 178.133 176.094 -0.087 0.000 1.059 929 V CA 2.284 64.509 62.300 -0.125 0.000 1.051 929 V CB -0.983 30.785 31.823 -0.092 0.000 0.658 929 V HN 0.407 nan 8.190 nan 0.000 0.455 930 N N 0.416 119.093 118.700 -0.038 0.000 2.171 930 N HA -0.066 4.675 4.740 0.001 0.000 0.184 930 N C 1.788 177.283 175.510 -0.025 0.000 1.021 930 N CA 1.797 54.833 53.050 -0.024 0.000 0.854 930 N CB -0.157 38.335 38.487 0.008 0.000 0.994 930 N HN 0.450 nan 8.380 nan 0.000 0.426 931 I N 1.413 122.004 120.570 0.036 0.000 2.361 931 I HA -0.202 3.969 4.170 0.001 0.000 0.251 931 I C 2.192 178.245 176.117 -0.106 0.000 1.133 931 I CA 0.747 62.081 61.300 0.056 0.000 1.413 931 I CB -0.847 37.361 38.000 0.347 0.000 1.073 931 I HN 0.167 nan 8.210 nan 0.000 0.424 932 L N -0.114 121.031 121.223 -0.130 0.000 2.102 932 L HA -0.098 4.243 4.340 0.001 0.000 0.202 932 L C 2.489 179.217 176.870 -0.237 0.000 1.076 932 L CA 0.837 55.526 54.840 -0.252 0.000 0.761 932 L CB -0.519 41.385 42.059 -0.258 0.000 0.921 932 L HN 0.088 nan 8.230 nan 0.000 0.444 933 K N 0.286 120.585 120.400 -0.168 0.000 2.211 933 K HA -0.234 4.086 4.320 0.001 0.000 0.204 933 K C 2.097 178.615 176.600 -0.136 0.000 1.047 933 K CA 1.150 57.357 56.287 -0.133 0.000 0.935 933 K CB 0.009 32.451 32.500 -0.097 0.000 0.728 933 K HN -0.002 nan 8.250 nan 0.000 0.452 934 K N 1.416 121.723 120.400 -0.156 0.000 2.076 934 K HA -0.087 4.234 4.320 0.001 0.000 0.204 934 K C 1.835 178.284 176.600 -0.253 0.000 1.051 934 K CA 0.710 56.899 56.287 -0.163 0.000 0.949 934 K CB -0.319 32.098 32.500 -0.138 0.000 0.726 934 K HN -0.006 nan 8.250 nan 0.000 0.443 935 L N 0.655 121.658 121.223 -0.367 0.000 2.201 935 L HA 0.041 4.381 4.340 0.001 0.000 0.212 935 L C 1.934 178.556 176.870 -0.413 0.000 1.105 935 L CA 1.566 56.069 54.840 -0.561 0.000 0.775 935 L CB -0.263 41.320 42.059 -0.794 0.000 0.913 935 L HN 0.101 nan 8.230 nan 0.000 0.440 936 R N 0.063 120.410 120.500 -0.254 0.000 2.246 936 R HA 0.143 4.483 4.340 0.001 0.000 0.199 936 R C 0.863 177.178 176.300 0.025 0.000 0.984 936 R CA 0.651 56.695 56.100 -0.093 0.000 1.015 936 R CB -0.335 29.926 30.300 -0.066 0.000 0.930 936 R HN 0.625 nan 8.270 nan 0.000 0.475 937 S N -0.329 115.346 115.700 -0.042 0.000 2.566 937 S HA -0.020 4.451 4.470 0.001 0.000 0.280 937 S C 1.848 176.499 174.600 0.085 0.000 1.343 937 S CA -0.119 58.076 58.200 -0.008 0.000 1.036 937 S CB 1.039 64.204 63.200 -0.058 0.000 0.866 937 S HN -0.001 nan 8.310 nan 0.000 0.526 938 V N 0.648 120.558 119.914 -0.005 0.000 2.439 938 V HA -0.122 3.999 4.120 0.001 0.000 0.253 938 V C 1.491 177.634 176.094 0.081 0.000 1.074 938 V CA 1.609 63.864 62.300 -0.075 0.000 1.076 938 V CB -2.289 29.420 31.823 -0.189 0.000 0.664 938 V HN 0.997 nan 8.190 nan 0.000 0.461 939 S N 0.252 115.966 115.700 0.023 0.000 2.584 939 S HA 0.590 5.060 4.470 0.001 0.000 0.273 939 S C -0.540 174.048 174.600 -0.020 0.000 1.311 939 S CA -0.659 57.547 58.200 0.011 0.000 1.034 939 S CB 1.197 64.388 63.200 -0.013 0.000 0.939 939 S HN 0.137 nan 8.310 nan 0.000 0.513 940 I N 2.003 122.564 120.570 -0.016 0.000 2.260 940 I HA 0.392 4.562 4.170 0.001 0.000 0.297 940 I C 0.355 176.423 176.117 -0.082 0.000 1.143 940 I CA 0.541 61.792 61.300 -0.082 0.000 1.271 940 I CB -0.554 37.464 38.000 0.030 0.000 1.461 940 I HN 0.756 nan 8.210 nan 0.000 0.530 941 E N 4.561 124.607 120.200 -0.257 0.000 2.290 941 E HA 0.594 4.945 4.350 0.001 0.000 0.274 941 E C -1.236 175.166 176.600 -0.331 0.000 0.889 941 E CA -0.570 55.756 56.400 -0.123 0.000 0.760 941 E CB 1.527 31.196 29.700 -0.051 0.000 1.206 941 E HN 0.162 nan 8.360 nan 0.000 0.419 942 F N 1.922 121.771 119.950 -0.168 0.000 2.518 942 F HA 0.558 5.086 4.527 0.001 0.000 0.338 942 F C -1.750 173.946 175.800 -0.173 0.000 1.065 942 F CA -2.317 55.529 58.000 -0.258 0.000 1.012 942 F CB -0.225 38.566 39.000 -0.349 0.000 1.297 942 F HN 0.321 nan 8.300 nan 0.000 0.489 943 P HA 0.056 nan 4.420 nan 0.000 0.269 943 P C -2.117 175.239 177.300 0.093 0.000 1.211 943 P CA -0.480 62.630 63.100 0.016 0.000 0.781 943 P CB 0.088 31.728 31.700 -0.100 0.000 0.877 944 P HA -0.136 nan 4.420 nan 0.000 0.213 944 P C 0.874 178.238 177.300 0.107 0.000 1.170 944 P CA 1.370 64.524 63.100 0.090 0.000 0.889 944 P CB -0.217 31.525 31.700 0.070 0.000 0.782 945 D N -0.988 119.485 120.400 0.121 0.000 2.378 945 D HA -0.125 4.515 4.640 0.001 0.000 0.227 945 D C 0.318 176.692 176.300 0.123 0.000 1.012 945 D CA -0.192 53.874 54.000 0.109 0.000 0.905 945 D CB -0.985 39.883 40.800 0.113 0.000 0.895 945 D HN 0.098 nan 8.370 nan 0.000 0.532 946 F N 2.188 122.124 119.950 -0.024 0.000 2.572 946 F HA 0.043 4.571 4.527 0.001 0.000 0.370 946 F C 0.791 176.539 175.800 -0.086 0.000 1.103 946 F CA -0.381 57.569 58.000 -0.084 0.000 1.286 946 F CB 0.440 39.349 39.000 -0.152 0.000 1.105 946 F HN -0.214 nan 8.300 nan 0.000 0.583 947 D N 4.936 124.899 120.400 -0.729 0.000 2.482 947 D HA -0.083 4.558 4.640 0.001 0.000 0.244 947 D C 0.852 176.915 176.300 -0.396 0.000 1.242 947 D CA 0.457 54.160 54.000 -0.495 0.000 1.097 947 D CB 0.003 40.496 40.800 -0.511 0.000 1.109 947 D HN 0.680 nan 8.370 nan 0.000 0.510 948 D N 2.018 122.341 120.400 -0.129 0.000 2.265 948 D HA -0.125 4.516 4.640 0.001 0.000 0.208 948 D C 1.395 177.651 176.300 -0.073 0.000 0.977 948 D CA 1.143 55.122 54.000 -0.036 0.000 0.871 948 D CB 0.334 41.128 40.800 -0.011 0.000 0.925 948 D HN 0.416 nan 8.370 nan 0.000 0.485 949 N N -1.355 117.287 118.700 -0.098 0.000 2.591 949 N HA 0.012 4.752 4.740 0.001 0.000 0.200 949 N C 0.548 176.008 175.510 -0.084 0.000 1.040 949 N CA -0.350 52.654 53.050 -0.077 0.000 0.911 949 N CB 0.490 38.940 38.487 -0.063 0.000 1.259 949 N HN -0.100 nan 8.380 nan 0.000 0.438 953 V N 2.826 122.807 119.914 0.110 0.000 2.446 953 V HA -0.047 4.074 4.120 0.001 0.000 0.244 953 V C 1.629 177.922 176.094 0.333 0.000 1.039 953 V CA 2.246 64.659 62.300 0.189 0.000 1.045 953 V CB -0.049 31.886 31.823 0.186 0.000 0.681 953 V HN 0.492 nan 8.190 nan 0.000 0.459 954 E N 0.299 120.740 120.200 0.402 0.000 2.268 954 E HA -0.303 4.048 4.350 0.001 0.000 0.195 954 E C 2.011 178.658 176.600 0.079 0.000 0.995 954 E CA 1.501 58.082 56.400 0.301 0.000 0.836 954 E CB -0.260 29.449 29.700 0.015 0.000 0.763 954 E HN 0.658 nan 8.360 nan 0.000 0.491 955 K N 1.660 122.115 120.400 0.092 0.000 2.166 955 K HA -0.057 4.264 4.320 0.001 0.000 0.201 955 K C 2.341 178.967 176.600 0.043 0.000 1.052 955 K CA 0.710 57.009 56.287 0.019 0.000 0.969 955 K CB 0.102 32.601 32.500 -0.001 0.000 0.761 955 K HN -0.020 nan 8.250 nan 0.000 0.459 956 K N 0.791 121.240 120.400 0.082 0.000 2.097 956 K HA -0.122 4.198 4.320 0.001 0.000 0.206 956 K C 1.865 178.590 176.600 0.207 0.000 1.049 956 K CA 1.040 57.390 56.287 0.105 0.000 0.933 956 K CB 0.040 32.577 32.500 0.062 0.000 0.717 956 K HN 0.095 nan 8.250 nan 0.000 0.442 957 I N 1.854 122.592 120.570 0.281 0.000 2.202 957 I HA -0.235 3.936 4.170 0.001 0.000 0.242 957 I C 2.435 178.738 176.117 0.311 0.000 1.091 957 I CA 1.109 62.627 61.300 0.363 0.000 1.368 957 I CB -0.840 37.436 38.000 0.459 0.000 1.058 957 I HN 0.218 nan 8.210 nan 0.000 0.410 958 I N 0.094 120.831 120.570 0.279 0.000 2.194 958 I HA -0.336 3.835 4.170 0.001 0.000 0.246 958 I C 2.762 178.997 176.117 0.196 0.000 1.093 958 I CA 1.135 62.581 61.300 0.244 0.000 1.355 958 I CB -0.474 37.655 38.000 0.215 0.000 1.046 958 I HN 0.223 nan 8.210 nan 0.000 0.413 959 R N 0.859 121.506 120.500 0.246 0.000 2.083 959 R HA -0.169 4.172 4.340 0.001 0.000 0.237 959 R C 2.147 178.537 176.300 0.149 0.000 1.137 959 R CA 1.559 57.793 56.100 0.223 0.000 0.951 959 R CB -1.101 29.370 30.300 0.286 0.000 0.851 959 R HN 0.247 nan 8.270 nan 0.000 0.434 960 L N 0.861 122.199 121.223 0.192 0.000 2.353 960 L HA -0.049 4.292 4.340 0.001 0.000 0.220 960 L C 1.928 178.895 176.870 0.161 0.000 1.133 960 L CA 1.380 56.336 54.840 0.193 0.000 0.798 960 L CB -0.217 42.008 42.059 0.277 0.000 0.922 960 L HN 0.150 nan 8.230 nan 0.000 0.445 961 L N -1.905 119.406 121.223 0.148 0.000 2.298 961 L HA 0.030 4.370 4.340 0.001 0.000 0.209 961 L C 1.950 178.846 176.870 0.043 0.000 1.084 961 L CA 0.392 55.305 54.840 0.123 0.000 0.816 961 L CB -0.041 42.108 42.059 0.150 0.000 0.967 961 L HN 0.103 nan 8.230 nan 0.000 0.460 962 I N -0.716 119.809 120.570 -0.075 0.000 3.564 962 I HA -0.074 4.097 4.170 0.001 0.000 0.294 962 I C 0.965 177.059 176.117 -0.039 0.000 1.289 962 I CA 0.014 61.147 61.300 -0.278 0.000 1.325 962 I CB -0.261 37.500 38.000 -0.398 0.000 1.039 962 I HN 0.233 nan 8.210 nan 0.000 0.474 963 D N 1.054 121.457 120.400 0.005 0.000 2.383 963 D HA -0.150 4.491 4.640 0.001 0.000 0.233 963 D C 0.995 177.250 176.300 -0.075 0.000 1.233 963 D CA 0.874 54.851 54.000 -0.038 0.000 0.881 963 D CB 0.745 41.582 40.800 0.061 0.000 1.212 963 D HN 0.237 nan 8.370 nan 0.000 0.467 964 H N 0.465 119.595 119.070 0.100 0.000 2.451 964 H HA -0.002 4.555 4.556 0.001 0.000 0.294 964 H C 0.306 175.639 175.328 0.008 0.000 1.028 964 H CA 0.186 56.251 56.048 0.028 0.000 1.349 964 H CB 0.236 30.000 29.762 0.002 0.000 1.444 964 H HN 0.499 nan 8.280 nan 0.000 0.538 965 D N 3.003 123.487 120.400 0.139 0.000 2.371 965 D HA -0.019 4.621 4.640 0.001 0.000 0.256 965 D C -1.376 174.967 176.300 0.071 0.000 1.193 965 D CA -1.563 52.488 54.000 0.086 0.000 0.881 965 D CB 2.059 42.906 40.800 0.077 0.000 1.143 965 D HN 0.108 nan 8.370 nan 0.000 0.473 966 P HA -0.156 nan 4.420 nan 0.000 0.218 966 P C 0.574 177.906 177.300 0.053 0.000 1.148 966 P CA 1.188 64.319 63.100 0.051 0.000 0.822 966 P CB 0.321 32.048 31.700 0.044 0.000 0.784 967 N N -0.394 118.336 118.700 0.049 0.000 2.457 967 N HA -0.025 4.716 4.740 0.001 0.000 0.180 967 N C 1.686 177.230 175.510 0.057 0.000 1.050 967 N CA 0.533 53.610 53.050 0.046 0.000 0.906 967 N CB -0.195 38.315 38.487 0.039 0.000 0.968 967 N HN 0.182 nan 8.380 nan 0.000 0.445 968 K N 0.498 120.939 120.400 0.068 0.000 2.459 968 K HA 0.091 4.412 4.320 0.001 0.000 0.193 968 K C -0.031 176.625 176.600 0.094 0.000 1.030 968 K CA 0.264 56.600 56.287 0.082 0.000 1.026 968 K CB 0.320 32.873 32.500 0.088 0.000 0.809 968 K HN 0.190 nan 8.250 nan 0.000 0.504 969 R N 1.812 122.366 120.500 0.090 0.000 2.308 969 R HA 0.176 4.517 4.340 0.001 0.000 0.305 969 R C -2.528 173.821 176.300 0.082 0.000 1.053 969 R CA -1.921 54.241 56.100 0.103 0.000 0.957 969 R CB 0.306 30.675 30.300 0.115 0.000 1.022 969 R HN -0.104 nan 8.270 nan 0.000 0.461 970 P HA -0.019 nan 4.420 nan 0.000 0.268 970 P C 0.273 177.598 177.300 0.042 0.000 1.205 970 P CA 0.112 63.235 63.100 0.038 0.000 0.771 970 P CB 0.675 32.393 31.700 0.030 0.000 0.858 971 G N 1.222 110.032 108.800 0.017 0.000 2.479 971 G HA2 0.281 4.242 3.960 0.001 0.000 0.275 971 G HA3 0.281 4.242 3.960 0.001 0.000 0.275 971 G C 0.989 175.916 174.900 0.046 0.000 1.421 971 G CA 0.240 45.361 45.100 0.035 0.000 1.059 971 G HN 0.490 nan 8.290 nan 0.000 0.535 972 A N -0.935 121.924 122.820 0.064 0.000 1.838 972 A HA 0.102 4.423 4.320 0.001 0.000 0.215 972 A C 2.530 180.114 177.584 -0.000 0.000 1.273 972 A CA 1.335 53.402 52.037 0.050 0.000 0.602 972 A CB -0.497 18.550 19.000 0.080 0.000 0.934 972 A HN 0.390 nan 8.150 nan 0.000 0.461 973 R N -0.011 120.491 120.500 0.003 0.000 2.081 973 R HA -0.109 4.232 4.340 0.001 0.000 0.235 973 R C 2.536 178.816 176.300 -0.034 0.000 1.131 973 R CA 2.041 58.135 56.100 -0.009 0.000 0.960 973 R CB -1.624 28.677 30.300 0.002 0.000 0.856 973 R HN 0.816 nan 8.270 nan 0.000 0.436 974 T N 0.282 114.810 114.554 -0.043 0.000 2.592 974 T HA -0.253 4.098 4.350 0.001 0.000 0.267 974 T C 1.936 176.552 174.700 -0.140 0.000 1.060 974 T CA 1.779 63.825 62.100 -0.090 0.000 1.167 974 T CB -0.693 68.121 68.868 -0.089 0.000 0.863 974 T HN 0.161 nan 8.240 nan 0.000 0.431 975 L N 0.760 121.921 121.223 -0.105 0.000 2.079 975 L HA 0.173 4.514 4.340 0.001 0.000 0.210 975 L C 2.543 179.381 176.870 -0.052 0.000 1.081 975 L CA 1.395 56.178 54.840 -0.094 0.000 0.752 975 L CB -0.771 41.288 42.059 -0.000 0.000 0.896 975 L HN 0.383 nan 8.230 nan 0.000 0.433 976 L N -0.927 120.272 121.223 -0.040 0.000 2.093 976 L HA -0.186 4.155 4.340 0.001 0.000 0.208 976 L C 1.885 178.744 176.870 -0.019 0.000 1.085 976 L CA 1.604 56.435 54.840 -0.015 0.000 0.755 976 L CB -0.391 41.660 42.059 -0.014 0.000 0.904 976 L HN 0.431 nan 8.230 nan 0.000 0.435 977 N N -1.154 117.517 118.700 -0.048 0.000 2.373 977 N HA -0.096 4.645 4.740 0.001 0.000 0.181 977 N C 1.916 177.371 175.510 -0.092 0.000 1.082 977 N CA 0.698 53.719 53.050 -0.048 0.000 0.885 977 N CB 0.203 38.665 38.487 -0.042 0.000 0.977 977 N HN 0.255 nan 8.380 nan 0.000 0.462 978 S N 0.698 116.284 115.700 -0.190 0.000 2.400 978 S HA -0.191 4.280 4.470 0.001 0.000 0.234 978 S C 1.923 176.412 174.600 -0.185 0.000 1.049 978 S CA 1.661 59.613 58.200 -0.413 0.000 1.039 978 S CB -0.755 61.982 63.200 -0.772 0.000 0.856 978 S HN 0.498 nan 8.310 nan 0.000 0.465 979 G N -0.291 108.506 108.800 -0.004 0.000 2.284 979 G HA2 -0.261 3.700 3.960 0.001 0.000 0.247 979 G HA3 -0.261 3.700 3.960 0.001 0.000 0.247 979 G C 0.632 175.688 174.900 0.260 0.000 1.012 979 G CA 0.447 45.620 45.100 0.121 0.000 0.618 979 G HN 0.487 nan 8.290 nan 0.000 0.521 980 W N 0.382 121.699 121.300 0.028 0.000 2.392 980 W HA 0.448 5.109 4.660 0.001 0.000 0.279 980 W C 1.334 177.849 176.519 -0.006 0.000 1.225 980 W CA 0.179 57.542 57.345 0.029 0.000 1.233 980 W CB -0.879 28.626 29.460 0.075 0.000 1.122 980 W HN 0.273 nan 8.180 nan 0.000 0.561 981 L N 3.565 124.915 121.223 0.211 0.000 2.360 981 L HA 0.197 4.537 4.340 0.001 0.000 0.276 981 L C -1.439 175.352 176.870 -0.132 0.000 1.121 981 L CA -1.658 53.206 54.840 0.039 0.000 0.845 981 L CB -0.133 42.003 42.059 0.129 0.000 1.143 981 L HN -0.309 nan 8.230 nan 0.000 0.452 982 P HA 0.050 nan 4.420 nan 0.000 0.267 982 P C -0.426 176.742 177.300 -0.220 0.000 1.205 982 P CA -0.301 62.572 63.100 -0.378 0.000 0.765 982 P CB 0.597 31.875 31.700 -0.704 0.000 0.828 983 V N 1.419 121.271 119.914 -0.103 0.000 2.999 983 V HA 0.127 4.247 4.120 0.001 0.000 0.307 983 V C 0.682 176.771 176.094 -0.009 0.000 1.084 983 V CA -0.592 61.687 62.300 -0.034 0.000 1.155 983 V CB -0.335 31.482 31.823 -0.010 0.000 0.975 983 V HN 0.384 nan 8.190 nan 0.000 0.490 984 K N 1.607 122.023 120.400 0.027 0.000 2.469 984 K HA 0.081 4.401 4.320 0.001 0.000 0.274 984 K C -0.101 176.545 176.600 0.078 0.000 0.983 984 K CA 0.042 56.365 56.287 0.059 0.000 0.974 984 K CB 0.065 32.598 32.500 0.055 0.000 0.913 984 K HN 0.953 nan 8.250 nan 0.000 0.493 985 H N 1.329 120.399 119.070 0.001 0.000 2.511 985 H HA -0.021 4.536 4.556 0.001 0.000 0.346 985 H C 1.177 176.507 175.328 0.004 0.000 1.128 985 H CA 0.224 56.270 56.048 -0.005 0.000 1.342 985 H CB 1.320 31.079 29.762 -0.006 0.000 1.470 985 H HN 0.645 nan 8.280 nan 0.000 0.546 986 Q N 2.398 121.781 119.800 -0.694 0.000 2.103 986 Q HA -0.300 4.041 4.340 0.001 0.000 0.213 986 Q C 0.902 176.730 176.000 -0.286 0.000 1.008 986 Q CA 2.468 57.992 55.803 -0.465 0.000 0.879 986 Q CB -0.015 28.415 28.738 -0.514 0.000 0.946 986 Q HN 0.816 nan 8.270 nan 0.000 0.413 987 D N -0.060 120.163 120.400 -0.294 0.000 2.149 987 D HA -0.198 4.442 4.640 0.001 0.000 0.198 987 D C 1.668 177.966 176.300 -0.004 0.000 0.990 987 D CA 1.287 55.255 54.000 -0.053 0.000 0.839 987 D CB -0.227 40.620 40.800 0.078 0.000 0.948 987 D HN 0.501 nan 8.370 nan 0.000 0.460 988 E N 0.467 120.677 120.200 0.018 0.000 2.077 988 E HA -0.136 4.215 4.350 0.001 0.000 0.193 988 E C 2.128 178.741 176.600 0.021 0.000 0.989 988 E CA 0.730 57.154 56.400 0.040 0.000 0.800 988 E CB 0.270 30.010 29.700 0.067 0.000 0.746 988 E HN 0.044 nan 8.360 nan 0.000 0.452 989 V N 1.278 121.189 119.914 -0.005 0.000 2.427 989 V HA -0.240 3.881 4.120 0.001 0.000 0.248 989 V C 2.332 178.421 176.094 -0.008 0.000 1.051 989 V CA 1.413 63.709 62.300 -0.006 0.000 1.048 989 V CB -0.405 31.404 31.823 -0.023 0.000 0.666 989 V HN 0.320 nan 8.190 nan 0.000 0.456 990 I N -0.272 120.286 120.570 -0.020 0.000 2.315 990 I HA -0.216 3.955 4.170 0.001 0.000 0.248 990 I C 2.497 178.615 176.117 0.001 0.000 1.117 990 I CA 1.491 62.782 61.300 -0.014 0.000 1.404 990 I CB -0.420 37.567 38.000 -0.021 0.000 1.071 990 I HN 0.271 nan 8.210 nan 0.000 0.419 991 K N 0.808 121.214 120.400 0.010 0.000 2.097 991 K HA -0.140 4.180 4.320 0.001 0.000 0.205 991 K C 1.822 178.436 176.600 0.023 0.000 1.050 991 K CA 1.182 57.481 56.287 0.020 0.000 0.938 991 K CB -0.055 32.464 32.500 0.030 0.000 0.718 991 K HN 0.371 nan 8.250 nan 0.000 0.442 992 E N 0.305 120.520 120.200 0.025 0.000 2.358 992 E HA -0.048 4.302 4.350 0.001 0.000 0.195 992 E C 1.828 178.437 176.600 0.014 0.000 1.010 992 E CA 0.376 56.792 56.400 0.027 0.000 0.856 992 E CB 0.120 29.840 29.700 0.034 0.000 0.795 992 E HN 0.288 nan 8.360 nan 0.000 0.504 993 A N 1.252 124.077 122.820 0.008 0.000 1.933 993 A HA -0.108 4.212 4.320 0.001 0.000 0.218 993 A C 1.705 179.292 177.584 0.004 0.000 1.175 993 A CA 0.762 52.801 52.037 0.003 0.000 0.628 993 A CB -0.401 18.598 19.000 -0.002 0.000 0.814 993 A HN 0.159 nan 8.150 nan 0.000 0.444 994 L N 0.629 121.857 121.223 0.008 0.000 2.803 994 L HA 0.055 4.396 4.340 0.001 0.000 0.241 994 L C 0.755 177.631 176.870 0.009 0.000 1.404 994 L CA -0.146 54.699 54.840 0.008 0.000 1.211 994 L CB -1.000 41.066 42.059 0.011 0.000 1.585 994 L HN 0.411 nan 8.230 nan 0.000 0.430 995 K N 0.000 120.404 120.400 0.006 0.000 2.780 995 K HA 0.000 4.321 4.320 0.001 0.000 0.191 995 K CA 0.000 56.289 56.287 0.004 0.000 0.838 995 K CB 0.000 32.501 32.500 0.002 0.000 1.064 995 K HN 0.000 nan 8.250 nan 0.000 0.543