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 3lcd_1_A DATA FIRST_RESID 558 DATA SEQUENCE GNSYTFIDPT QLPYNEKWEF PRNNLQFGKT LGAGAFGKVV EATAFGLGKE DATA SEQUENCE DAVLKVAVKM LKSTAHADEK EALMSELKIM SHLGQHENIV NLLGACTHGG DATA SEQUENCE PVLVITEYCC YGDLLNFLRR KAEAXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXDLDXXXX XPLELRDLLH DATA SEQUENCE FSSQVAQGMA FLASKNCIHR DVAARNVLLT NGHVAKIGDF GLARDIMXXS DATA SEQUENCE NYIVKGNARL PVKWMAPESI FDCVYTVQSD VWSYGILLWE IFSLGLNPYP DATA SEQUENCE GILVNSKFYK LVKDGYQMAQ PAFAPKNIYS IMQACWALEP THRPTFQQIC DATA SEQUENCE SFLQEQ 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 558 G HA2 0.000 nan 3.960 nan 0.000 0.244 558 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 558 G C 0.000 174.911 174.900 0.019 0.000 0.946 558 G CA 0.000 45.108 45.100 0.013 0.000 0.502 559 N N 0.149 118.870 118.700 0.035 0.000 2.412 559 N HA 0.226 4.969 4.740 0.005 0.000 0.258 559 N C 1.364 176.894 175.510 0.034 0.000 1.236 559 N CA 0.838 53.926 53.050 0.063 0.000 0.882 559 N CB 1.209 39.752 38.487 0.093 0.000 1.066 559 N HN 0.277 nan 8.380 nan 0.000 0.465 560 S N 1.911 117.613 115.700 0.004 0.000 2.489 560 S HA 0.023 4.496 4.470 0.005 0.000 0.228 560 S C -0.340 174.065 174.600 -0.326 0.000 0.995 560 S CA 0.539 58.631 58.200 -0.181 0.000 0.934 560 S CB -0.197 62.829 63.200 -0.290 0.000 0.771 560 S HN 0.558 nan 8.310 nan 0.000 0.522 561 Y N 1.857 122.164 120.300 0.012 0.000 2.331 561 Y HA 0.522 5.075 4.550 0.005 0.000 0.338 561 Y C 0.593 176.501 175.900 0.014 0.000 0.992 561 Y CA -0.811 57.297 58.100 0.013 0.000 1.121 561 Y CB 1.427 39.896 38.460 0.014 0.000 1.184 561 Y HN -0.056 nan 8.280 nan 0.000 0.469 562 T N -1.448 113.187 114.554 0.136 0.000 2.923 562 T HA 0.715 5.068 4.350 0.005 0.000 0.311 562 T C -0.679 174.068 174.700 0.079 0.000 1.183 562 T CA -0.853 61.300 62.100 0.089 0.000 1.020 562 T CB 0.028 68.925 68.868 0.048 0.000 1.165 562 T HN 0.530 nan 8.240 nan 0.000 0.482 563 F N 1.974 121.962 119.950 0.064 0.000 2.518 563 F HA 0.661 5.191 4.527 0.005 0.000 0.359 563 F C 0.609 176.430 175.800 0.035 0.000 1.118 563 F CA -1.200 56.832 58.000 0.053 0.000 1.287 563 F CB -0.522 38.506 39.000 0.046 0.000 1.132 563 F HN 0.770 nan 8.300 nan 0.000 0.587 564 I N 3.566 124.153 120.570 0.028 0.000 2.304 564 I HA 0.156 4.329 4.170 0.005 0.000 0.291 564 I C -0.308 175.778 176.117 -0.051 0.000 1.018 564 I CA -0.549 60.748 61.300 -0.005 0.000 1.260 564 I CB 1.114 39.116 38.000 0.004 0.000 1.390 564 I HN 0.651 nan 8.210 nan 0.000 0.475 565 D N 9.746 130.117 120.400 -0.048 0.000 2.344 565 D HA 0.118 4.761 4.640 0.005 0.000 0.253 565 D C -1.619 174.605 176.300 -0.126 0.000 1.255 565 D CA -1.978 51.984 54.000 -0.064 0.000 0.894 565 D CB 1.478 42.263 40.800 -0.025 0.000 1.067 565 D HN 0.231 nan 8.370 nan 0.000 0.492 566 P HA -0.091 nan 4.420 nan 0.000 0.222 566 P C 1.177 178.400 177.300 -0.128 0.000 1.147 566 P CA 1.025 63.943 63.100 -0.302 0.000 0.790 566 P CB 0.097 31.532 31.700 -0.442 0.000 0.780 567 T N -3.359 111.149 114.554 -0.077 0.000 2.951 567 T HA -0.121 4.232 4.350 0.005 0.000 0.268 567 T C 1.724 176.413 174.700 -0.018 0.000 1.073 567 T CA 0.884 62.963 62.100 -0.035 0.000 1.134 567 T CB -0.855 68.000 68.868 -0.022 0.000 0.884 567 T HN 0.217 nan 8.240 nan 0.000 0.479 568 Q N 0.449 120.234 119.800 -0.025 0.000 2.472 568 Q HA 0.267 4.610 4.340 0.005 0.000 0.208 568 Q C 0.236 176.234 176.000 -0.002 0.000 0.958 568 Q CA 0.116 55.914 55.803 -0.009 0.000 0.932 568 Q CB -0.226 28.506 28.738 -0.010 0.000 1.007 568 Q HN 0.557 nan 8.270 nan 0.000 0.508 569 L N 2.243 123.459 121.223 -0.012 0.000 2.397 569 L HA 0.244 4.587 4.340 0.005 0.000 0.271 569 L C -2.052 174.847 176.870 0.048 0.000 1.148 569 L CA -2.176 52.671 54.840 0.011 0.000 0.825 569 L CB -0.027 42.030 42.059 -0.004 0.000 1.117 569 L HN -0.103 nan 8.230 nan 0.000 0.456 570 P HA -0.052 nan 4.420 nan 0.000 0.271 570 P C -0.880 176.506 177.300 0.144 0.000 1.233 570 P CA -0.309 62.850 63.100 0.099 0.000 0.789 570 P CB 0.250 32.000 31.700 0.083 0.000 0.951 571 Y N 1.617 121.955 120.300 0.063 0.000 2.717 571 Y HA -0.030 4.523 4.550 0.005 0.000 0.330 571 Y C 0.458 176.438 175.900 0.132 0.000 1.217 571 Y CA 0.021 58.173 58.100 0.087 0.000 1.506 571 Y CB -0.384 38.112 38.460 0.058 0.000 1.268 571 Y HN 0.332 nan 8.280 nan 0.000 0.561 572 N N 4.642 123.108 118.700 -0.390 0.000 2.422 572 N HA 0.040 4.783 4.740 0.005 0.000 0.264 572 N C 0.506 175.599 175.510 -0.695 0.000 1.063 572 N CA -0.276 52.574 53.050 -0.333 0.000 0.959 572 N CB 0.724 39.203 38.487 -0.013 0.000 1.087 572 N HN 0.725 nan 8.380 nan 0.000 0.483 573 E N 2.424 122.380 120.200 -0.408 0.000 2.418 573 E HA -0.161 4.192 4.350 0.005 0.000 0.197 573 E C 1.339 177.853 176.600 -0.143 0.000 1.026 573 E CA 0.909 57.172 56.400 -0.228 0.000 0.862 573 E CB 0.167 29.859 29.700 -0.013 0.000 0.799 573 E HN 0.647 nan 8.360 nan 0.000 0.518 574 K N -0.885 119.361 120.400 -0.257 0.000 2.280 574 K HA -0.154 4.169 4.320 0.005 0.000 0.202 574 K C 1.265 177.678 176.600 -0.312 0.000 1.047 574 K CA 1.204 57.302 56.287 -0.314 0.000 0.942 574 K CB -0.433 31.786 32.500 -0.469 0.000 0.739 574 K HN 0.184 nan 8.250 nan 0.000 0.457 575 W N 1.970 123.238 121.300 -0.054 0.000 2.770 575 W HA 0.120 4.781 4.660 0.002 0.000 0.256 575 W C 0.431 177.058 176.519 0.181 0.000 1.291 575 W CA -0.647 56.732 57.345 0.057 0.000 1.396 575 W CB 0.086 29.601 29.460 0.090 0.000 1.114 575 W HN 0.077 nan 8.180 nan 0.000 0.637 576 E N 1.038 121.467 120.200 0.382 0.000 2.452 576 E HA 0.059 4.412 4.350 0.005 0.000 0.261 576 E C -1.130 175.694 176.600 0.374 0.000 0.987 576 E CA 0.240 56.876 56.400 0.392 0.000 0.926 576 E CB 0.055 29.957 29.700 0.337 0.000 0.934 576 E HN -0.028 nan 8.360 nan 0.000 0.452 577 F N 5.322 125.372 119.950 0.167 0.000 2.581 577 F HA 0.494 5.025 4.527 0.007 0.000 0.311 577 F C -2.489 173.375 175.800 0.106 0.000 1.113 577 F CA -2.650 55.423 58.000 0.121 0.000 0.935 577 F CB 1.833 40.902 39.000 0.114 0.000 1.232 577 F HN 0.364 nan 8.300 nan 0.000 0.445 578 P HA 0.230 nan 4.420 nan 0.000 0.271 578 P C 0.015 177.135 177.300 -0.301 0.000 1.216 578 P CA -0.244 62.664 63.100 -0.320 0.000 0.771 578 P CB 0.640 32.138 31.700 -0.336 0.000 0.864 579 R N 3.013 123.476 120.500 -0.060 0.000 2.189 579 R HA -0.102 4.241 4.340 0.005 0.000 0.223 579 R C 0.799 177.086 176.300 -0.020 0.000 1.092 579 R CA 1.225 57.343 56.100 0.030 0.000 0.989 579 R CB -0.763 29.608 30.300 0.119 0.000 0.876 579 R HN 0.366 nan 8.270 nan 0.000 0.457 580 N N 0.735 119.394 118.700 -0.069 0.000 2.461 580 N HA -0.071 4.673 4.740 0.005 0.000 0.188 580 N C -0.182 175.264 175.510 -0.108 0.000 1.134 580 N CA 0.276 53.282 53.050 -0.073 0.000 0.878 580 N CB -0.171 38.275 38.487 -0.068 0.000 0.972 580 N HN 0.181 nan 8.380 nan 0.000 0.456 581 N N 0.055 118.663 118.700 -0.154 0.000 2.327 581 N HA 0.186 4.929 4.740 0.005 0.000 0.231 581 N C -1.099 174.607 175.510 0.327 0.000 1.130 581 N CA -0.126 52.916 53.050 -0.014 0.000 0.845 581 N CB 0.356 38.632 38.487 -0.353 0.000 1.073 581 N HN 0.187 nan 8.380 nan 0.000 0.496 582 L N 0.331 121.648 121.223 0.156 0.000 2.464 582 L HA 0.401 4.744 4.340 0.005 0.000 0.266 582 L C -1.034 175.703 176.870 -0.223 0.000 0.965 582 L CA -0.438 54.409 54.840 0.011 0.000 0.833 582 L CB 2.286 44.290 42.059 -0.092 0.000 1.296 582 L HN -0.039 nan 8.230 nan 0.000 0.405 583 Q N 3.683 123.338 119.800 -0.241 0.000 2.290 583 Q HA 0.480 4.823 4.340 0.005 0.000 0.269 583 Q C -1.600 174.226 176.000 -0.290 0.000 1.016 583 Q CA -0.523 55.157 55.803 -0.205 0.000 0.754 583 Q CB 1.120 29.919 28.738 0.102 0.000 1.247 583 Q HN 0.521 nan 8.270 nan 0.000 0.451 584 F N 1.656 121.636 119.950 0.051 0.000 2.429 584 F HA 0.502 5.032 4.527 0.005 0.000 0.348 584 F C 1.202 177.004 175.800 0.003 0.000 1.109 584 F CA 0.347 58.358 58.000 0.019 0.000 1.232 584 F CB 1.078 40.090 39.000 0.020 0.000 1.157 584 F HN 0.640 nan 8.300 nan 0.000 0.564 585 G N 1.825 110.720 108.800 0.158 0.000 3.247 585 G HA2 0.396 4.359 3.960 0.005 0.000 0.163 585 G HA3 0.396 4.359 3.960 0.005 0.000 0.163 585 G C -0.930 174.011 174.900 0.069 0.000 1.206 585 G CA -0.879 44.261 45.100 0.067 0.000 0.918 585 G HN 0.581 nan 8.290 nan 0.000 0.625 586 K N -0.170 120.249 120.400 0.031 0.000 2.098 586 K HA 0.486 4.810 4.320 0.005 0.000 0.257 586 K C -0.757 175.867 176.600 0.040 0.000 0.999 586 K CA -0.266 56.040 56.287 0.032 0.000 0.924 586 K CB 0.974 33.488 32.500 0.022 0.000 1.028 586 K HN 0.197 nan 8.250 nan 0.000 0.466 587 T N 2.718 117.292 114.554 0.034 0.000 2.870 587 T HA 0.123 4.476 4.350 0.005 0.000 0.300 587 T C 1.173 175.899 174.700 0.043 0.000 0.989 587 T CA -0.399 61.720 62.100 0.033 0.000 1.139 587 T CB 0.420 69.299 68.868 0.017 0.000 0.920 587 T HN 0.513 nan 8.240 nan 0.000 0.537 588 L N 2.026 123.282 121.223 0.056 0.000 2.221 588 L HA 0.365 4.708 4.340 0.005 0.000 0.202 588 L C 1.383 178.280 176.870 0.045 0.000 1.074 588 L CA 0.202 55.083 54.840 0.068 0.000 0.795 588 L CB -0.020 42.100 42.059 0.101 0.000 0.960 588 L HN 0.761 nan 8.230 nan 0.000 0.458 589 G N -0.974 107.846 108.800 0.033 0.000 2.703 589 G HA2 0.676 4.639 3.960 0.005 0.000 0.294 589 G HA3 0.676 4.639 3.960 0.005 0.000 0.294 589 G C -1.939 172.967 174.900 0.010 0.000 1.451 589 G CA 0.209 45.320 45.100 0.019 0.000 0.869 589 G HN 0.114 nan 8.290 nan 0.000 0.516 590 A N -0.753 122.069 122.820 0.003 0.000 2.564 590 A HA 1.065 5.388 4.320 0.005 0.000 0.288 590 A C 0.234 177.814 177.584 -0.007 0.000 1.164 590 A CA 0.177 52.212 52.037 -0.004 0.000 0.712 590 A CB 1.601 20.597 19.000 -0.006 0.000 1.303 590 A HN 2.309 nan 8.150 nan 0.000 0.418 591 G N -2.113 106.680 108.800 -0.011 0.000 2.694 591 G HA2 0.626 4.589 3.960 0.005 0.000 0.246 591 G HA3 0.626 4.589 3.960 0.005 0.000 0.246 591 G C 0.508 175.400 174.900 -0.013 0.000 1.205 591 G CA 0.532 45.626 45.100 -0.010 0.000 0.891 591 G HN 1.644 nan 8.290 nan 0.000 0.515 592 A N -1.536 121.277 122.820 -0.012 0.000 2.044 592 A HA 0.501 4.824 4.320 0.005 0.000 0.213 592 A C 2.438 180.008 177.584 -0.022 0.000 1.169 592 A CA 1.792 53.820 52.037 -0.015 0.000 0.724 592 A CB -0.803 18.193 19.000 -0.006 0.000 0.840 592 A HN 1.598 nan 8.150 nan 0.000 0.463 593 F N -0.242 119.696 119.950 -0.019 0.000 2.146 593 F HA 0.361 4.891 4.527 0.005 0.000 0.298 593 F C 1.629 177.409 175.800 -0.033 0.000 1.096 593 F CA 1.594 59.580 58.000 -0.024 0.000 1.275 593 F CB -0.819 38.170 39.000 -0.019 0.000 1.008 593 F HN 0.701 nan 8.300 nan 0.000 0.480 594 G N -1.181 107.601 108.800 -0.031 0.000 2.593 594 G HA2 0.455 4.418 3.960 0.005 0.000 0.103 594 G HA3 0.455 4.418 3.960 0.005 0.000 0.103 594 G C -0.948 173.934 174.900 -0.030 0.000 1.103 594 G CA -0.010 45.068 45.100 -0.037 0.000 1.109 594 G HN 0.996 nan 8.290 nan 0.000 0.516 595 K N -1.441 118.942 120.400 -0.029 0.000 2.579 595 K HA 0.715 5.038 4.320 0.005 0.000 0.284 595 K C -1.871 174.725 176.600 -0.006 0.000 0.990 595 K CA -0.938 55.338 56.287 -0.018 0.000 0.880 595 K CB 2.131 34.616 32.500 -0.025 0.000 1.488 595 K HN 0.582 nan 8.250 nan 0.000 0.425 596 V N 1.656 121.577 119.914 0.012 0.000 2.448 596 V HA 0.464 4.588 4.120 0.005 0.000 0.295 596 V C -0.258 175.866 176.094 0.050 0.000 1.025 596 V CA -0.698 61.622 62.300 0.034 0.000 0.859 596 V CB 1.328 33.176 31.823 0.042 0.000 0.988 596 V HN 0.647 nan 8.190 nan 0.000 0.431 597 V N 1.469 121.426 119.914 0.072 0.000 2.919 597 V HA 0.684 4.807 4.120 0.005 0.000 0.316 597 V C -0.189 175.967 176.094 0.102 0.000 1.077 597 V CA -0.854 61.500 62.300 0.090 0.000 0.977 597 V CB 1.914 33.807 31.823 0.118 0.000 1.039 597 V HN 0.897 nan 8.190 nan 0.000 0.441 598 E N 1.273 121.510 120.200 0.061 0.000 2.331 598 E HA 0.671 5.024 4.350 0.005 0.000 0.272 598 E C -0.372 176.214 176.600 -0.024 0.000 1.036 598 E CA -0.196 56.180 56.400 -0.040 0.000 0.864 598 E CB 1.464 31.072 29.700 -0.153 0.000 1.035 598 E HN 1.224 nan 8.360 nan 0.000 0.408 599 A N 3.006 125.766 122.820 -0.099 0.000 2.556 599 A HA 0.505 4.828 4.320 0.005 0.000 0.294 599 A C -0.884 176.572 177.584 -0.213 0.000 1.091 599 A CA -0.710 51.250 52.037 -0.129 0.000 0.704 599 A CB 2.086 21.008 19.000 -0.131 0.000 1.300 599 A HN 0.549 nan 8.150 nan 0.000 0.406 600 T N 1.544 115.955 114.554 -0.239 0.000 2.767 600 T HA 0.616 4.969 4.350 0.005 0.000 0.288 600 T C 0.094 174.552 174.700 -0.403 0.000 0.963 600 T CA 0.341 62.221 62.100 -0.366 0.000 1.019 600 T CB 1.126 69.732 68.868 -0.436 0.000 0.923 600 T HN 1.223 nan 8.240 nan 0.000 0.468 601 A N 3.355 125.932 122.820 -0.404 0.000 2.317 601 A HA 0.793 5.116 4.320 0.005 0.000 0.327 601 A C -0.925 176.475 177.584 -0.307 0.000 1.178 601 A CA -0.641 51.275 52.037 -0.203 0.000 0.817 601 A CB 0.353 19.214 19.000 -0.231 0.000 1.189 601 A HN 0.755 nan 8.150 nan 0.000 0.489 602 F N 1.397 121.468 119.950 0.202 0.000 2.388 602 F HA 0.536 5.067 4.527 0.006 0.000 0.358 602 F C 1.254 177.191 175.800 0.229 0.000 1.122 602 F CA 0.399 58.484 58.000 0.140 0.000 1.056 602 F CB 1.816 40.858 39.000 0.069 0.000 1.155 602 F HN 0.992 nan 8.300 nan 0.000 0.461 603 G N 2.968 111.933 108.800 0.274 0.000 2.225 603 G HA2 -0.263 3.700 3.960 0.005 0.000 0.264 603 G HA3 -0.263 3.700 3.960 0.005 0.000 0.264 603 G C -0.746 174.322 174.900 0.280 0.000 1.060 603 G CA -0.505 44.733 45.100 0.231 0.000 0.833 603 G HN 0.601 nan 8.290 nan 0.000 0.498 604 L N 1.122 122.428 121.223 0.138 0.000 2.278 604 L HA 0.673 5.016 4.340 0.005 0.000 0.287 604 L C 1.246 178.094 176.870 -0.036 0.000 1.072 604 L CA 1.309 56.114 54.840 -0.058 0.000 0.819 604 L CB 0.347 42.130 42.059 -0.460 0.000 1.176 604 L HN 1.856 nan 8.230 nan 0.000 0.435 605 G N 5.255 114.064 108.800 0.016 0.000 2.566 605 G HA2 -0.355 3.608 3.960 0.005 0.000 0.280 605 G HA3 -0.355 3.608 3.960 0.005 0.000 0.280 605 G C 0.497 175.402 174.900 0.009 0.000 1.225 605 G CA 0.464 45.566 45.100 0.002 0.000 0.966 605 G HN 0.714 nan 8.290 nan 0.000 0.560 606 K N 0.933 121.329 120.400 -0.008 0.000 2.387 606 K HA 0.290 4.613 4.320 0.005 0.000 0.198 606 K C 1.086 177.679 176.600 -0.011 0.000 1.022 606 K CA 0.179 56.462 56.287 -0.006 0.000 1.128 606 K CB 0.539 33.032 32.500 -0.013 0.000 0.853 606 K HN 0.543 nan 8.250 nan 0.000 0.523 607 E N 1.195 121.384 120.200 -0.019 0.000 2.816 607 E HA -0.002 4.351 4.350 0.005 0.000 0.260 607 E C -0.423 176.163 176.600 -0.023 0.000 1.414 607 E CA -0.360 56.023 56.400 -0.028 0.000 1.074 607 E CB 0.525 30.198 29.700 -0.046 0.000 1.123 607 E HN 0.076 nan 8.360 nan 0.000 0.664 608 D N 0.284 120.664 120.400 -0.033 0.000 2.525 608 D HA -0.058 4.585 4.640 0.005 0.000 0.235 608 D C 0.511 176.794 176.300 -0.028 0.000 1.137 608 D CA 0.341 54.322 54.000 -0.030 0.000 0.868 608 D CB 1.092 41.866 40.800 -0.043 0.000 1.180 608 D HN 0.529 nan 8.370 nan 0.000 0.465 609 A N 2.899 125.717 122.820 -0.004 0.000 1.948 609 A HA -0.106 4.217 4.320 0.005 0.000 0.220 609 A C 1.067 178.653 177.584 0.003 0.000 1.177 609 A CA 0.963 53.017 52.037 0.029 0.000 0.636 609 A CB 0.162 19.193 19.000 0.051 0.000 0.815 609 A HN 0.407 nan 8.150 nan 0.000 0.449 610 V N 0.720 120.598 119.914 -0.060 0.000 2.384 610 V HA 0.517 4.640 4.120 0.005 0.000 0.287 610 V C -0.513 175.464 176.094 -0.194 0.000 1.020 610 V CA -0.359 61.824 62.300 -0.195 0.000 0.850 610 V CB 1.514 33.246 31.823 -0.152 0.000 0.987 610 V HN 0.433 nan 8.190 nan 0.000 0.436 611 L N 4.947 126.011 121.223 -0.265 0.000 2.476 611 L HA 0.543 4.886 4.340 0.005 0.000 0.269 611 L C -0.377 176.354 176.870 -0.232 0.000 0.965 611 L CA -0.667 54.055 54.840 -0.197 0.000 0.845 611 L CB 1.962 43.926 42.059 -0.159 0.000 1.259 611 L HN 0.657 nan 8.230 nan 0.000 0.403 612 K N 3.983 124.267 120.400 -0.194 0.000 2.339 612 K HA 0.518 4.841 4.320 0.005 0.000 0.286 612 K C -0.605 175.902 176.600 -0.155 0.000 1.050 612 K CA -0.334 55.804 56.287 -0.248 0.000 0.956 612 K CB 0.861 33.178 32.500 -0.305 0.000 0.990 612 K HN 0.484 nan 8.250 nan 0.000 0.475 613 V N -0.021 119.793 119.914 -0.166 0.000 3.167 613 V HA 0.906 5.029 4.120 0.005 0.000 0.310 613 V C -1.107 174.988 176.094 0.002 0.000 1.207 613 V CA -1.160 61.114 62.300 -0.044 0.000 1.059 613 V CB 1.603 33.370 31.823 -0.093 0.000 1.079 613 V HN 0.779 nan 8.190 nan 0.000 0.446 614 A N 0.692 123.559 122.820 0.079 0.000 2.342 614 A HA 0.920 5.243 4.320 0.005 0.000 0.323 614 A C -0.903 176.724 177.584 0.072 0.000 1.125 614 A CA -0.694 51.408 52.037 0.108 0.000 0.785 614 A CB 1.724 20.818 19.000 0.157 0.000 1.221 614 A HN 1.484 nan 8.150 nan 0.000 0.463 615 V N 2.038 122.008 119.914 0.095 0.000 2.577 615 V HA 0.467 4.591 4.120 0.005 0.000 0.303 615 V C -0.201 175.945 176.094 0.086 0.000 1.042 615 V CA -0.695 61.671 62.300 0.109 0.000 0.872 615 V CB 1.728 33.680 31.823 0.214 0.000 0.998 615 V HN 0.982 nan 8.190 nan 0.000 0.423 616 K N 6.075 126.506 120.400 0.051 0.000 2.182 616 K HA 0.900 5.224 4.320 0.005 0.000 0.262 616 K C -0.648 175.955 176.600 0.005 0.000 0.957 616 K CA -0.557 55.743 56.287 0.022 0.000 0.842 616 K CB 1.441 33.946 32.500 0.008 0.000 1.099 616 K HN 0.840 nan 8.250 nan 0.000 0.438 617 M N 3.192 122.781 119.600 -0.017 0.000 2.520 617 M HA 0.390 4.873 4.480 0.005 0.000 0.280 617 M C -1.701 174.570 176.300 -0.049 0.000 1.232 617 M CA -1.045 54.231 55.300 -0.040 0.000 0.892 617 M CB 1.402 33.960 32.600 -0.071 0.000 1.728 617 M HN 0.360 nan 8.290 nan 0.000 0.475 618 L N 2.050 123.241 121.223 -0.054 0.000 2.399 618 L HA 0.578 4.921 4.340 0.005 0.000 0.266 618 L C 0.768 177.597 176.870 -0.068 0.000 1.114 618 L CA -0.651 54.156 54.840 -0.055 0.000 0.804 618 L CB 0.938 42.965 42.059 -0.053 0.000 1.146 618 L HN 1.008 nan 8.230 nan 0.000 0.451 619 K N 0.407 120.767 120.400 -0.067 0.000 2.436 619 K HA 0.132 4.455 4.320 0.005 0.000 0.275 619 K C 1.142 177.693 176.600 -0.080 0.000 0.999 619 K CA 0.264 56.508 56.287 -0.073 0.000 0.980 619 K CB 0.081 32.541 32.500 -0.066 0.000 0.919 619 K HN 0.821 nan 8.250 nan 0.000 0.484 620 S N 0.482 116.135 115.700 -0.078 0.000 2.440 620 S HA -0.186 4.287 4.470 0.005 0.000 0.240 620 S C 1.858 176.402 174.600 -0.094 0.000 1.014 620 S CA 1.820 59.975 58.200 -0.075 0.000 0.980 620 S CB -0.533 62.629 63.200 -0.063 0.000 0.775 620 S HN 0.801 nan 8.310 nan 0.000 0.499 621 T N 2.565 117.052 114.554 -0.111 0.000 2.881 621 T HA 0.176 4.529 4.350 0.005 0.000 0.270 621 T C 1.062 175.593 174.700 -0.283 0.000 1.068 621 T CA 0.839 62.838 62.100 -0.168 0.000 1.131 621 T CB -0.687 68.096 68.868 -0.142 0.000 0.871 621 T HN 0.729 nan 8.240 nan 0.000 0.479 622 A N 2.253 124.953 122.820 -0.201 0.000 2.561 622 A HA 0.167 4.490 4.320 0.005 0.000 0.234 622 A C 0.404 177.860 177.584 -0.213 0.000 1.055 622 A CA 0.093 52.015 52.037 -0.192 0.000 0.756 622 A CB 0.022 18.968 19.000 -0.090 0.000 0.986 622 A HN 0.405 nan 8.150 nan 0.000 0.505 623 H N 0.738 119.801 119.070 -0.012 0.000 2.530 623 H HA 0.467 5.026 4.556 0.005 0.000 0.342 623 H C 1.685 177.007 175.328 -0.010 0.000 1.312 623 H CA 0.035 56.078 56.048 -0.010 0.000 1.376 623 H CB 1.097 30.855 29.762 -0.007 0.000 1.692 623 H HN 0.719 nan 8.280 nan 0.000 0.622 624 A N 0.525 123.435 122.820 0.150 0.000 1.917 624 A HA -0.206 4.117 4.320 0.005 0.000 0.219 624 A C 1.879 179.494 177.584 0.051 0.000 1.182 624 A CA 1.991 54.068 52.037 0.067 0.000 0.633 624 A CB -0.502 18.524 19.000 0.043 0.000 0.819 624 A HN 0.727 nan 8.150 nan 0.000 0.448 625 D N -0.377 120.060 120.400 0.062 0.000 2.126 625 D HA -0.199 4.445 4.640 0.005 0.000 0.190 625 D C 1.891 178.211 176.300 0.033 0.000 1.001 625 D CA 1.969 55.994 54.000 0.042 0.000 0.841 625 D CB -0.252 40.577 40.800 0.048 0.000 0.949 625 D HN 0.716 nan 8.370 nan 0.000 0.446 626 E N 0.440 120.665 120.200 0.042 0.000 2.122 626 E HA -0.047 4.307 4.350 0.005 0.000 0.190 626 E C 2.098 178.697 176.600 -0.001 0.000 0.977 626 E CA 0.338 56.748 56.400 0.017 0.000 0.820 626 E CB 0.133 29.842 29.700 0.015 0.000 0.770 626 E HN 0.192 nan 8.360 nan 0.000 0.462 627 K N 1.077 121.477 120.400 0.000 0.000 2.063 627 K HA -0.214 4.109 4.320 0.005 0.000 0.208 627 K C 2.125 178.714 176.600 -0.019 0.000 1.048 627 K CA 1.416 57.694 56.287 -0.015 0.000 0.928 627 K CB -0.019 32.474 32.500 -0.012 0.000 0.713 627 K HN 0.046 nan 8.250 nan 0.000 0.442 628 E N 0.470 120.667 120.200 -0.006 0.000 2.150 628 E HA -0.129 4.224 4.350 0.005 0.000 0.193 628 E C 1.801 178.394 176.600 -0.012 0.000 0.985 628 E CA 0.900 57.296 56.400 -0.007 0.000 0.814 628 E CB 0.038 29.740 29.700 0.003 0.000 0.752 628 E HN 0.337 nan 8.360 nan 0.000 0.466 629 A N 0.494 123.307 122.820 -0.010 0.000 1.969 629 A HA -0.112 4.211 4.320 0.005 0.000 0.218 629 A C 2.063 179.629 177.584 -0.029 0.000 1.169 629 A CA 0.973 53.000 52.037 -0.017 0.000 0.635 629 A CB -0.451 18.542 19.000 -0.012 0.000 0.810 629 A HN 0.376 nan 8.150 nan 0.000 0.445 630 L N -1.261 119.942 121.223 -0.032 0.000 2.156 630 L HA -0.039 4.304 4.340 0.005 0.000 0.208 630 L C 2.263 179.099 176.870 -0.057 0.000 1.095 630 L CA 1.487 56.300 54.840 -0.044 0.000 0.770 630 L CB -0.332 41.699 42.059 -0.046 0.000 0.914 630 L HN 0.247 nan 8.230 nan 0.000 0.439 631 M N -1.333 118.234 119.600 -0.054 0.000 2.132 631 M HA -0.122 4.362 4.480 0.005 0.000 0.263 631 M C 2.411 178.687 176.300 -0.039 0.000 1.065 631 M CA 1.322 56.587 55.300 -0.058 0.000 1.122 631 M CB -1.085 31.485 32.600 -0.050 0.000 1.365 631 M HN 0.242 nan 8.290 nan 0.000 0.411 632 S N 0.242 115.923 115.700 -0.032 0.000 2.359 632 S HA -0.191 4.282 4.470 0.005 0.000 0.224 632 S C 1.827 176.400 174.600 -0.045 0.000 1.035 632 S CA 1.477 59.659 58.200 -0.030 0.000 1.018 632 S CB -0.267 62.917 63.200 -0.027 0.000 0.876 632 S HN 0.493 nan 8.310 nan 0.000 0.448 633 E N 0.864 121.034 120.200 -0.050 0.000 2.070 633 E HA -0.174 4.179 4.350 0.005 0.000 0.197 633 E C 2.098 178.638 176.600 -0.099 0.000 1.004 633 E CA 1.018 57.384 56.400 -0.058 0.000 0.805 633 E CB -0.225 29.450 29.700 -0.042 0.000 0.744 633 E HN 0.377 nan 8.360 nan 0.000 0.451 634 L N 0.628 121.792 121.223 -0.099 0.000 2.042 634 L HA -0.236 4.107 4.340 0.005 0.000 0.210 634 L C 2.293 179.085 176.870 -0.131 0.000 1.076 634 L CA 1.707 56.466 54.840 -0.135 0.000 0.749 634 L CB -0.238 41.760 42.059 -0.102 0.000 0.893 634 L HN 0.156 nan 8.230 nan 0.000 0.432 635 K N -0.180 120.186 120.400 -0.056 0.000 2.057 635 K HA -0.151 4.172 4.320 0.005 0.000 0.206 635 K C 2.010 178.588 176.600 -0.036 0.000 1.050 635 K CA 1.349 57.627 56.287 -0.015 0.000 0.935 635 K CB -0.127 32.380 32.500 0.011 0.000 0.715 635 K HN 0.301 nan 8.250 nan 0.000 0.439 636 I N 1.052 121.586 120.570 -0.060 0.000 2.127 636 I HA -0.339 3.834 4.170 0.005 0.000 0.241 636 I C 2.513 178.567 176.117 -0.105 0.000 1.075 636 I CA 1.489 62.755 61.300 -0.056 0.000 1.334 636 I CB -0.182 37.787 38.000 -0.052 0.000 1.040 636 I HN 0.211 nan 8.210 nan 0.000 0.405 637 M N 0.153 119.616 119.600 -0.229 0.000 2.213 637 M HA -0.175 4.308 4.480 0.005 0.000 0.263 637 M C 2.392 178.504 176.300 -0.312 0.000 1.062 637 M CA 1.983 57.062 55.300 -0.370 0.000 1.105 637 M CB -0.329 31.985 32.600 -0.477 0.000 1.385 637 M HN 0.349 nan 8.290 nan 0.000 0.417 638 S N -1.825 113.697 115.700 -0.297 0.000 2.461 638 S HA -0.142 4.331 4.470 0.005 0.000 0.228 638 S C 1.524 176.222 174.600 0.164 0.000 1.005 638 S CA 0.930 58.964 58.200 -0.277 0.000 0.942 638 S CB -0.541 62.444 63.200 -0.358 0.000 0.776 638 S HN 0.527 nan 8.310 nan 0.000 0.514 639 H N 1.186 120.271 119.070 0.026 0.000 2.525 639 H HA 0.376 4.937 4.556 0.007 0.000 0.275 639 H C 1.692 177.058 175.328 0.062 0.000 0.984 639 H CA 0.570 56.659 56.048 0.068 0.000 1.264 639 H CB -0.261 29.519 29.762 0.031 0.000 1.432 639 H HN 0.258 nan 8.280 nan 0.000 0.549 640 L N -0.487 120.782 121.223 0.078 0.000 2.042 640 L HA -0.036 4.307 4.340 0.005 0.000 0.210 640 L C 1.364 178.341 176.870 0.179 0.000 1.076 640 L CA 0.899 55.783 54.840 0.072 0.000 0.749 640 L CB -0.856 41.273 42.059 0.117 0.000 0.893 640 L HN 0.584 nan 8.230 nan 0.000 0.432 641 G N -0.781 108.132 108.800 0.189 0.000 2.795 641 G HA2 -0.200 3.763 3.960 0.005 0.000 0.664 641 G HA3 -0.200 3.763 3.960 0.005 0.000 0.664 641 G C -0.797 174.252 174.900 0.248 0.000 1.381 641 G CA -0.752 44.489 45.100 0.235 0.000 0.853 641 G HN 0.167 nan 8.290 nan 0.000 0.545 642 Q N 0.179 120.055 119.800 0.126 0.000 2.259 642 Q HA 0.741 5.084 4.340 0.005 0.000 0.246 642 Q C 0.331 176.187 176.000 -0.241 0.000 0.920 642 Q CA -0.306 55.487 55.803 -0.017 0.000 0.895 642 Q CB 1.241 29.971 28.738 -0.014 0.000 1.220 642 Q HN 0.708 nan 8.270 nan 0.000 0.439 643 H N 0.466 119.250 119.070 -0.477 0.000 2.980 643 H HA 0.126 4.683 4.556 0.002 0.000 0.367 643 H C -0.072 175.069 175.328 -0.312 0.000 1.206 643 H CA -0.243 55.430 56.048 -0.625 0.000 1.126 643 H CB 1.668 30.648 29.762 -1.304 0.000 1.838 643 H HN 0.872 nan 8.280 nan 0.000 0.552 644 E N 1.272 121.139 120.200 -0.555 0.000 2.274 644 E HA -0.097 4.256 4.350 0.005 0.000 0.194 644 E C -0.147 176.436 176.600 -0.029 0.000 0.996 644 E CA 1.067 57.320 56.400 -0.245 0.000 0.840 644 E CB 0.048 29.578 29.700 -0.284 0.000 0.772 644 E HN 0.467 nan 8.360 nan 0.000 0.491 645 N N 0.346 119.165 118.700 0.198 0.000 2.338 645 N HA 0.200 4.943 4.740 0.005 0.000 0.251 645 N C -1.098 174.476 175.510 0.107 0.000 1.199 645 N CA -0.267 52.875 53.050 0.152 0.000 0.879 645 N CB 0.724 39.315 38.487 0.173 0.000 1.159 645 N HN 0.038 nan 8.380 nan 0.000 0.514 646 I N 0.856 121.485 120.570 0.098 0.000 2.689 646 I HA 0.264 4.438 4.170 0.005 0.000 0.299 646 I C 0.116 176.288 176.117 0.091 0.000 1.059 646 I CA -1.051 60.325 61.300 0.127 0.000 1.055 646 I CB 2.098 40.184 38.000 0.143 0.000 1.243 646 I HN -0.265 nan 8.210 nan 0.000 0.425 647 V N 6.322 126.323 119.914 0.144 0.000 2.341 647 V HA 0.112 4.235 4.120 0.005 0.000 0.248 647 V C 0.613 176.723 176.094 0.026 0.000 1.107 647 V CA -0.486 61.862 62.300 0.080 0.000 1.069 647 V CB -0.920 30.966 31.823 0.106 0.000 1.177 647 V HN 0.609 nan 8.190 nan 0.000 0.492 648 N N 3.094 121.783 118.700 -0.018 0.000 2.482 648 N HA 0.170 4.913 4.740 0.005 0.000 0.260 648 N C -0.272 175.181 175.510 -0.096 0.000 1.236 648 N CA -0.532 52.480 53.050 -0.064 0.000 0.938 648 N CB 1.370 39.837 38.487 -0.033 0.000 1.128 648 N HN 0.424 nan 8.380 nan 0.000 0.448 649 L N 1.905 123.023 121.223 -0.174 0.000 2.331 649 L HA 0.157 4.501 4.340 0.005 0.000 0.278 649 L C 0.732 177.540 176.870 -0.103 0.000 1.106 649 L CA 0.362 55.056 54.840 -0.244 0.000 0.824 649 L CB 0.289 42.025 42.059 -0.538 0.000 1.142 649 L HN 0.531 nan 8.230 nan 0.000 0.443 650 L N 4.450 125.652 121.223 -0.035 0.000 2.470 650 L HA 0.506 4.849 4.340 0.005 0.000 0.219 650 L C 0.993 177.976 176.870 0.189 0.000 1.071 650 L CA 0.452 55.335 54.840 0.071 0.000 0.850 650 L CB -0.057 41.977 42.059 -0.042 0.000 1.040 650 L HN 0.855 nan 8.230 nan 0.000 0.475 651 G N -0.630 108.253 108.800 0.138 0.000 2.335 651 G HA2 0.603 4.566 3.960 0.005 0.000 0.291 651 G HA3 0.603 4.566 3.960 0.005 0.000 0.291 651 G C -2.163 172.844 174.900 0.178 0.000 1.261 651 G CA 0.103 45.377 45.100 0.290 0.000 0.871 651 G HN 0.122 nan 8.290 nan 0.000 0.491 652 A N -1.998 120.989 122.820 0.279 0.000 2.599 652 A HA 0.699 5.022 4.320 0.005 0.000 0.290 652 A C -1.297 176.411 177.584 0.207 0.000 1.101 652 A CA -0.102 52.045 52.037 0.183 0.000 0.674 652 A CB 1.128 20.204 19.000 0.127 0.000 1.277 652 A HN 1.791 nan 8.150 nan 0.000 0.419 653 C N 1.378 120.734 119.300 0.093 0.000 2.356 653 C HA 0.621 5.084 4.460 0.005 0.000 0.324 653 C C 1.347 176.284 174.990 -0.090 0.000 1.167 653 C CA 0.247 59.302 59.018 0.063 0.000 1.420 653 C CB -0.010 27.805 27.740 0.125 0.000 2.036 653 C HN 0.985 nan 8.230 nan 0.000 0.435 654 T N -2.464 111.947 114.554 -0.239 0.000 2.975 654 T HA 0.172 4.525 4.350 0.005 0.000 0.257 654 T C 0.403 174.880 174.700 -0.372 0.000 1.003 654 T CA 0.368 62.218 62.100 -0.418 0.000 0.932 654 T CB 0.067 68.471 68.868 -0.774 0.000 1.087 654 T HN 0.704 nan 8.240 nan 0.000 0.512 655 H N 0.439 119.522 119.070 0.021 0.000 2.533 655 H HA 0.567 5.126 4.556 0.005 0.000 0.343 655 H C 1.460 176.803 175.328 0.024 0.000 1.160 655 H CA -0.208 55.856 56.048 0.028 0.000 1.218 655 H CB 1.202 30.992 29.762 0.047 0.000 1.566 655 H HN 0.315 nan 8.280 nan 0.000 0.522 656 G N 0.336 109.227 108.800 0.151 0.000 2.155 656 G HA2 -0.115 3.848 3.960 0.005 0.000 0.257 656 G HA3 -0.115 3.848 3.960 0.005 0.000 0.257 656 G C 0.539 175.474 174.900 0.058 0.000 0.983 656 G CA 0.737 45.889 45.100 0.086 0.000 0.676 656 G HN 1.185 nan 8.290 nan 0.000 0.528 657 G N -1.490 107.337 108.800 0.046 0.000 2.317 657 G HA2 0.644 4.607 3.960 0.005 0.000 0.293 657 G HA3 0.644 4.607 3.960 0.005 0.000 0.293 657 G C -2.935 171.967 174.900 0.003 0.000 1.287 657 G CA 0.148 45.263 45.100 0.026 0.000 0.850 657 G HN 0.486 nan 8.290 nan 0.000 0.515 658 P HA 0.446 nan 4.420 nan 0.000 0.272 658 P C 0.010 177.288 177.300 -0.036 0.000 1.240 658 P CA -0.530 62.553 63.100 -0.029 0.000 0.791 658 P CB 0.707 32.383 31.700 -0.039 0.000 0.978 659 V N 2.091 121.970 119.914 -0.059 0.000 2.529 659 V HA 0.056 4.179 4.120 0.005 0.000 0.292 659 V C 0.422 176.490 176.094 -0.042 0.000 1.028 659 V CA 0.331 62.582 62.300 -0.081 0.000 1.074 659 V CB -0.515 31.241 31.823 -0.112 0.000 0.958 659 V HN 0.268 nan 8.190 nan 0.000 0.481 660 L N 5.673 126.887 121.223 -0.014 0.000 2.346 660 L HA 0.634 4.977 4.340 0.005 0.000 0.276 660 L C -0.618 176.262 176.870 0.017 0.000 1.006 660 L CA -0.785 54.076 54.840 0.035 0.000 0.817 660 L CB 2.032 44.169 42.059 0.130 0.000 1.272 660 L HN 0.306 nan 8.230 nan 0.000 0.421 661 V N 4.450 124.369 119.914 0.008 0.000 2.357 661 V HA 0.438 4.561 4.120 0.005 0.000 0.284 661 V C 0.065 176.159 176.094 0.001 0.000 1.018 661 V CA -0.294 61.994 62.300 -0.020 0.000 0.841 661 V CB 1.847 33.637 31.823 -0.055 0.000 0.991 661 V HN 0.503 nan 8.190 nan 0.000 0.437 662 I N 5.339 125.905 120.570 -0.006 0.000 2.336 662 I HA 0.627 4.800 4.170 0.005 0.000 0.292 662 I C 0.451 176.542 176.117 -0.044 0.000 0.991 662 I CA -0.035 61.259 61.300 -0.011 0.000 1.227 662 I CB 1.863 39.845 38.000 -0.030 0.000 1.366 662 I HN 0.741 nan 8.210 nan 0.000 0.466 663 T N 0.720 115.259 114.554 -0.026 0.000 2.865 663 T HA 0.423 4.777 4.350 0.005 0.000 0.294 663 T C -0.449 174.248 174.700 -0.004 0.000 1.119 663 T CA -1.084 60.998 62.100 -0.030 0.000 1.007 663 T CB 1.370 70.224 68.868 -0.023 0.000 1.225 663 T HN 0.473 nan 8.240 nan 0.000 0.515 664 E N 0.459 120.654 120.200 -0.008 0.000 2.452 664 E HA 0.073 4.426 4.350 0.005 0.000 0.261 664 E C -1.182 175.442 176.600 0.039 0.000 0.987 664 E CA 0.018 56.420 56.400 0.003 0.000 0.926 664 E CB 0.230 29.918 29.700 -0.019 0.000 0.934 664 E HN 0.550 nan 8.360 nan 0.000 0.452 665 Y N 3.323 123.583 120.300 -0.068 0.000 2.336 665 Y HA 0.202 4.756 4.550 0.006 0.000 0.335 665 Y C -0.774 175.075 175.900 -0.086 0.000 1.046 665 Y CA -1.054 57.003 58.100 -0.071 0.000 1.198 665 Y CB 0.604 39.014 38.460 -0.083 0.000 1.182 665 Y HN 0.444 nan 8.280 nan 0.000 0.502 666 C N 7.104 125.985 119.300 -0.699 0.000 2.239 666 C HA 0.173 4.636 4.460 0.005 0.000 0.323 666 C C 1.728 176.196 174.990 -0.870 0.000 1.205 666 C CA -1.108 57.562 59.018 -0.579 0.000 1.584 666 C CB -1.408 26.142 27.740 -0.315 0.000 2.201 666 C HN 1.139 nan 8.230 nan 0.000 0.475 667 C N 0.325 119.147 119.300 -0.797 0.000 2.419 667 C HA -0.082 4.381 4.460 0.005 0.000 0.283 667 C C 1.644 176.284 174.990 -0.583 0.000 1.373 667 C CA 0.628 59.206 59.018 -0.734 0.000 1.781 667 C CB -1.817 25.584 27.740 -0.565 0.000 1.886 667 C HN 0.853 nan 8.230 nan 0.000 0.520 668 Y N 2.138 122.282 120.300 -0.261 0.000 2.466 668 Y HA 0.420 4.972 4.550 0.004 0.000 0.272 668 Y C 1.908 177.746 175.900 -0.104 0.000 1.169 668 Y CA 0.499 58.504 58.100 -0.159 0.000 1.285 668 Y CB -0.410 37.886 38.460 -0.273 0.000 1.078 668 Y HN 0.645 nan 8.280 nan 0.000 0.523 669 G N 1.251 110.005 108.800 -0.077 0.000 2.593 669 G HA2 -0.269 3.695 3.960 0.005 0.000 0.237 669 G HA3 -0.269 3.695 3.960 0.005 0.000 0.237 669 G C -0.766 174.108 174.900 -0.044 0.000 1.312 669 G CA -0.324 44.746 45.100 -0.051 0.000 0.896 669 G HN 0.338 nan 8.290 nan 0.000 0.574 670 D N 0.254 120.645 120.400 -0.014 0.000 2.341 670 D HA 0.318 4.961 4.640 0.005 0.000 0.245 670 D C 1.661 177.948 176.300 -0.021 0.000 1.106 670 D CA -0.214 53.768 54.000 -0.030 0.000 0.905 670 D CB 1.671 42.462 40.800 -0.015 0.000 1.202 670 D HN 0.618 nan 8.370 nan 0.000 0.426 671 L N 2.162 123.333 121.223 -0.086 0.000 2.046 671 L HA -0.151 4.192 4.340 0.005 0.000 0.208 671 L C 2.099 178.967 176.870 -0.003 0.000 1.077 671 L CA 1.347 56.103 54.840 -0.140 0.000 0.747 671 L CB -1.082 40.840 42.059 -0.227 0.000 0.896 671 L HN 0.590 nan 8.230 nan 0.000 0.432 672 L N 0.143 121.376 121.223 0.017 0.000 1.989 672 L HA -0.243 4.100 4.340 0.005 0.000 0.211 672 L C 2.315 179.226 176.870 0.068 0.000 1.071 672 L CA 1.948 56.822 54.840 0.057 0.000 0.749 672 L CB -1.180 40.919 42.059 0.067 0.000 0.890 672 L HN 0.400 nan 8.230 nan 0.000 0.431 673 N N -0.926 117.816 118.700 0.069 0.000 2.166 673 N HA -0.241 4.502 4.740 0.005 0.000 0.186 673 N C 1.922 177.477 175.510 0.075 0.000 1.019 673 N CA 1.732 54.821 53.050 0.065 0.000 0.856 673 N CB -0.423 38.103 38.487 0.064 0.000 0.993 673 N HN 0.473 nan 8.380 nan 0.000 0.426 674 F N 2.131 122.058 119.950 -0.039 0.000 2.102 674 F HA -0.108 4.424 4.527 0.008 0.000 0.298 674 F C 2.177 177.944 175.800 -0.056 0.000 1.105 674 F CA 1.169 59.142 58.000 -0.045 0.000 1.239 674 F CB -0.333 38.617 39.000 -0.083 0.000 0.991 674 F HN -0.085 nan 8.300 nan 0.000 0.474 675 L N -0.071 121.199 121.223 0.077 0.000 2.083 675 L HA -0.195 4.149 4.340 0.005 0.000 0.209 675 L C 2.630 179.444 176.870 -0.092 0.000 1.083 675 L CA 1.456 56.282 54.840 -0.024 0.000 0.752 675 L CB -0.735 41.347 42.059 0.039 0.000 0.899 675 L HN 0.092 nan 8.230 nan 0.000 0.433 676 R N -0.517 119.956 120.500 -0.045 0.000 2.092 676 R HA -0.070 4.273 4.340 0.005 0.000 0.231 676 R C 2.506 178.761 176.300 -0.075 0.000 1.119 676 R CA 0.778 56.858 56.100 -0.034 0.000 0.970 676 R CB -0.134 30.171 30.300 0.007 0.000 0.864 676 R HN 0.255 nan 8.270 nan 0.000 0.440 677 R N 0.886 121.314 120.500 -0.120 0.000 2.081 677 R HA -0.070 4.273 4.340 0.005 0.000 0.235 677 R C 1.959 178.146 176.300 -0.189 0.000 1.131 677 R CA 1.090 57.105 56.100 -0.142 0.000 0.960 677 R CB -0.258 29.944 30.300 -0.163 0.000 0.856 677 R HN 0.143 nan 8.270 nan 0.000 0.436 678 K N 0.625 120.849 120.400 -0.292 0.000 2.057 678 K HA 0.001 4.324 4.320 0.005 0.000 0.207 678 K C 2.061 178.564 176.600 -0.160 0.000 1.049 678 K CA 1.282 57.406 56.287 -0.272 0.000 0.931 678 K CB -0.314 31.966 32.500 -0.366 0.000 0.714 678 K HN 0.134 nan 8.250 nan 0.000 0.440 679 A N 1.578 124.327 122.820 -0.119 0.000 1.902 679 A HA -0.188 4.135 4.320 0.005 0.000 0.217 679 A C 2.036 179.598 177.584 -0.037 0.000 1.181 679 A CA 1.616 53.621 52.037 -0.052 0.000 0.623 679 A CB -0.369 18.624 19.000 -0.012 0.000 0.818 679 A HN 0.384 nan 8.150 nan 0.000 0.443 680 E N 0.060 120.233 120.200 -0.046 0.000 2.107 680 E HA 0.139 4.492 4.350 0.005 0.000 0.191 680 E C 1.325 177.901 176.600 -0.040 0.000 0.982 680 E CA 0.317 56.697 56.400 -0.033 0.000 0.809 680 E CB -0.257 29.425 29.700 -0.030 0.000 0.756 680 E HN 0.646 nan 8.360 nan 0.000 0.459 742 L N 1.078 122.294 121.223 -0.013 0.000 2.043 742 L HA -0.068 4.275 4.340 0.005 0.000 0.212 742 L C 0.475 177.341 176.870 -0.007 0.000 1.075 742 L CA 1.349 56.187 54.840 -0.003 0.000 0.752 742 L CB -0.362 41.697 42.059 -0.000 0.000 0.891 742 L HN 0.215 nan 8.230 nan 0.000 0.432 750 L N 2.269 123.396 121.223 -0.159 0.000 2.490 750 L HA 0.221 4.564 4.340 0.005 0.000 0.274 750 L C 0.815 177.566 176.870 -0.199 0.000 1.201 750 L CA 0.438 55.186 54.840 -0.154 0.000 0.869 750 L CB 0.424 42.389 42.059 -0.158 0.000 1.123 750 L HN 0.360 nan 8.230 nan 0.000 0.484 751 E N 1.997 122.092 120.200 -0.175 0.000 2.263 751 E HA 0.107 4.460 4.350 0.005 0.000 0.264 751 E C 0.466 176.960 176.600 -0.176 0.000 0.923 751 E CA -0.804 55.496 56.400 -0.168 0.000 0.802 751 E CB 2.141 31.761 29.700 -0.134 0.000 1.228 751 E HN 0.391 nan 8.360 nan 0.000 0.417 752 L N 2.519 123.670 121.223 -0.120 0.000 2.081 752 L HA -0.289 4.054 4.340 0.005 0.000 0.212 752 L C 2.486 179.276 176.870 -0.133 0.000 1.080 752 L CA 2.919 57.725 54.840 -0.056 0.000 0.754 752 L CB -0.758 41.315 42.059 0.023 0.000 0.893 752 L HN 0.674 nan 8.230 nan 0.000 0.433 753 R N -0.303 120.071 120.500 -0.210 0.000 2.105 753 R HA -0.177 4.166 4.340 0.005 0.000 0.239 753 R C 1.941 177.865 176.300 -0.626 0.000 1.135 753 R CA 1.977 57.840 56.100 -0.396 0.000 0.967 753 R CB -1.826 28.279 30.300 -0.325 0.000 0.861 753 R HN 0.654 nan 8.270 nan 0.000 0.442 754 D N 0.744 120.870 120.400 -0.457 0.000 2.117 754 D HA -0.053 4.590 4.640 0.005 0.000 0.198 754 D C 2.127 177.957 176.300 -0.784 0.000 0.982 754 D CA 1.367 55.008 54.000 -0.598 0.000 0.828 754 D CB -0.068 40.479 40.800 -0.422 0.000 0.967 754 D HN 0.444 nan 8.370 nan 0.000 0.464 755 L N 0.537 121.502 121.223 -0.430 0.000 2.046 755 L HA -0.130 4.213 4.340 0.005 0.000 0.208 755 L C 2.682 179.439 176.870 -0.189 0.000 1.077 755 L CA 0.642 55.280 54.840 -0.336 0.000 0.747 755 L CB -0.502 41.191 42.059 -0.609 0.000 0.896 755 L HN -0.001 nan 8.230 nan 0.000 0.432 756 L N -0.978 120.200 121.223 -0.075 0.000 2.042 756 L HA -0.252 4.091 4.340 0.005 0.000 0.210 756 L C 2.841 179.753 176.870 0.070 0.000 1.076 756 L CA 1.102 55.993 54.840 0.086 0.000 0.749 756 L CB -0.808 41.252 42.059 0.002 0.000 0.893 756 L HN 0.331 nan 8.230 nan 0.000 0.432 757 H N -0.601 118.388 119.070 -0.134 0.000 2.353 757 H HA -0.121 4.441 4.556 0.009 0.000 0.300 757 H C 2.249 177.543 175.328 -0.058 0.000 1.090 757 H CA 1.373 57.332 56.048 -0.148 0.000 1.327 757 H CB -0.685 28.910 29.762 -0.280 0.000 1.383 757 H HN 0.303 nan 8.280 nan 0.000 0.508 758 F N 0.571 120.596 119.950 0.125 0.000 2.126 758 F HA -0.210 4.320 4.527 0.005 0.000 0.299 758 F C 2.766 178.637 175.800 0.119 0.000 1.096 758 F CA 0.906 58.945 58.000 0.065 0.000 1.255 758 F CB -0.201 38.791 39.000 -0.014 0.000 0.997 758 F HN 0.037 nan 8.300 nan 0.000 0.479 759 S N -0.581 115.319 115.700 0.333 0.000 2.355 759 S HA -0.211 4.262 4.470 0.005 0.000 0.222 759 S C 2.172 177.008 174.600 0.393 0.000 1.031 759 S CA 1.356 59.779 58.200 0.371 0.000 0.993 759 S CB -0.500 62.941 63.200 0.402 0.000 0.859 759 S HN 0.345 nan 8.310 nan 0.000 0.453 760 S N 1.063 116.941 115.700 0.296 0.000 2.382 760 S HA -0.147 4.327 4.470 0.005 0.000 0.228 760 S C 1.952 176.660 174.600 0.180 0.000 1.027 760 S CA 1.225 59.563 58.200 0.229 0.000 0.991 760 S CB -0.284 63.035 63.200 0.199 0.000 0.823 760 S HN 0.520 nan 8.310 nan 0.000 0.469 761 Q N -0.012 119.899 119.800 0.184 0.000 2.083 761 Q HA -0.014 4.329 4.340 0.005 0.000 0.198 761 Q C 2.307 178.385 176.000 0.131 0.000 0.969 761 Q CA 1.560 57.449 55.803 0.144 0.000 0.838 761 Q CB -0.229 28.595 28.738 0.143 0.000 0.900 761 Q HN 0.438 nan 8.270 nan 0.000 0.436 762 V N 1.121 121.144 119.914 0.180 0.000 2.343 762 V HA -0.295 3.828 4.120 0.005 0.000 0.247 762 V C 2.292 178.407 176.094 0.035 0.000 1.051 762 V CA 1.826 64.214 62.300 0.148 0.000 1.036 762 V CB -1.037 30.952 31.823 0.277 0.000 0.654 762 V HN 0.410 nan 8.190 nan 0.000 0.451 763 A N -0.839 122.023 122.820 0.069 0.000 1.908 763 A HA -0.274 4.049 4.320 0.005 0.000 0.218 763 A C 2.201 179.707 177.584 -0.130 0.000 1.181 763 A CA 1.799 53.746 52.037 -0.151 0.000 0.627 763 A CB -0.482 18.500 19.000 -0.031 0.000 0.818 763 A HN 0.536 nan 8.150 nan 0.000 0.445 764 Q N -0.774 119.012 119.800 -0.024 0.000 2.124 764 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 764 Q C 2.245 178.156 176.000 -0.150 0.000 0.977 764 Q CA 1.573 57.373 55.803 -0.004 0.000 0.850 764 Q CB -0.808 28.000 28.738 0.117 0.000 0.901 764 Q HN 0.676 nan 8.270 nan 0.000 0.429 765 G N 0.360 109.061 108.800 -0.165 0.000 2.408 765 G HA2 -0.205 3.758 3.960 0.005 0.000 0.217 765 G HA3 -0.205 3.758 3.960 0.005 0.000 0.217 765 G C 1.402 176.152 174.900 -0.250 0.000 1.150 765 G CA 0.546 45.488 45.100 -0.263 0.000 0.776 765 G HN 0.169 nan 8.290 nan 0.000 0.542 766 M N 1.269 120.622 119.600 -0.412 0.000 2.175 766 M HA 0.123 4.606 4.480 0.005 0.000 0.264 766 M C 2.947 178.895 176.300 -0.587 0.000 1.063 766 M CA 1.004 55.843 55.300 -0.767 0.000 1.119 766 M CB -1.255 30.298 32.600 -1.745 0.000 1.377 766 M HN 0.306 nan 8.290 nan 0.000 0.415 767 A N -0.490 122.127 122.820 -0.339 0.000 1.933 767 A HA -0.184 4.140 4.320 0.005 0.000 0.218 767 A C 2.131 179.687 177.584 -0.045 0.000 1.175 767 A CA 1.241 53.231 52.037 -0.078 0.000 0.628 767 A CB -1.011 17.987 19.000 -0.003 0.000 0.814 767 A HN 0.441 nan 8.150 nan 0.000 0.444 768 F N 0.522 120.319 119.950 -0.254 0.000 2.146 768 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 768 F C 1.837 177.564 175.800 -0.122 0.000 1.096 768 F CA 1.546 59.412 58.000 -0.223 0.000 1.275 768 F CB -0.214 38.473 39.000 -0.521 0.000 1.008 768 F HN 0.132 nan 8.300 nan 0.000 0.480 769 L N 0.088 121.238 121.223 -0.120 0.000 2.027 769 L HA -0.169 4.174 4.340 0.005 0.000 0.206 769 L C 2.878 179.680 176.870 -0.114 0.000 1.074 769 L CA 1.168 55.938 54.840 -0.116 0.000 0.745 769 L CB -1.320 40.752 42.059 0.022 0.000 0.898 769 L HN 0.244 nan 8.230 nan 0.000 0.433 770 A N 0.296 123.076 122.820 -0.067 0.000 1.948 770 A HA -0.265 4.058 4.320 0.005 0.000 0.220 770 A C 2.460 180.034 177.584 -0.017 0.000 1.177 770 A CA 2.271 54.328 52.037 0.033 0.000 0.636 770 A CB -0.778 18.322 19.000 0.167 0.000 0.815 770 A HN 0.547 nan 8.150 nan 0.000 0.449 771 S N -1.275 114.372 115.700 -0.088 0.000 2.561 771 S HA 0.013 4.487 4.470 0.005 0.000 0.225 771 S C 1.271 175.782 174.600 -0.149 0.000 0.977 771 S CA 0.878 59.019 58.200 -0.099 0.000 0.926 771 S CB -0.033 63.106 63.200 -0.103 0.000 0.769 771 S HN 0.450 nan 8.310 nan 0.000 0.533 772 K N 1.220 121.495 120.400 -0.207 0.000 2.358 772 K HA 0.232 4.555 4.320 0.005 0.000 0.197 772 K C -0.167 176.403 176.600 -0.050 0.000 1.025 772 K CA -0.091 56.100 56.287 -0.160 0.000 1.104 772 K CB -0.287 32.061 32.500 -0.253 0.000 0.855 772 K HN 0.306 nan 8.250 nan 0.000 0.531 773 N N 0.450 119.136 118.700 -0.024 0.000 2.740 773 N HA -0.177 4.566 4.740 0.005 0.000 0.248 773 N C -0.651 174.872 175.510 0.022 0.000 1.062 773 N CA 0.592 53.653 53.050 0.018 0.000 0.704 773 N CB -2.215 36.289 38.487 0.029 0.000 0.968 773 N HN 0.319 nan 8.380 nan 0.000 0.547 774 C N 1.533 120.843 119.300 0.017 0.000 2.271 774 C HA 0.627 5.090 4.460 0.005 0.000 0.323 774 C C 0.718 175.743 174.990 0.059 0.000 1.245 774 C CA -1.165 57.875 59.018 0.035 0.000 1.548 774 C CB -0.892 26.884 27.740 0.061 0.000 2.214 774 C HN 0.344 nan 8.230 nan 0.000 0.477 775 I N 5.024 125.616 120.570 0.036 0.000 2.325 775 I HA 0.276 4.449 4.170 0.005 0.000 0.291 775 I C 1.177 177.297 176.117 0.006 0.000 1.019 775 I CA -0.159 61.179 61.300 0.064 0.000 1.302 775 I CB 0.687 38.736 38.000 0.081 0.000 1.401 775 I HN 0.801 nan 8.210 nan 0.000 0.485 776 H N 8.086 127.127 119.070 -0.048 0.000 2.333 776 H HA 0.006 4.566 4.556 0.006 0.000 0.302 776 H C 0.742 175.978 175.328 -0.154 0.000 1.075 776 H CA 1.719 57.678 56.048 -0.148 0.000 1.348 776 H CB 0.404 30.048 29.762 -0.197 0.000 1.393 776 H HN 0.797 nan 8.280 nan 0.000 0.509 777 R N -0.307 120.254 120.500 0.101 0.000 3.954 777 R HA -0.162 4.181 4.340 0.005 0.000 0.422 777 R C -0.623 175.748 176.300 0.117 0.000 1.091 777 R CA 1.052 57.176 56.100 0.041 0.000 1.168 777 R CB -1.669 28.440 30.300 -0.319 0.000 1.752 777 R HN 0.330 nan 8.270 nan 0.000 0.547 778 D N 0.259 120.839 120.400 0.300 0.000 3.078 778 D HA 0.152 4.795 4.640 0.005 0.000 0.363 778 D C -0.790 175.627 176.300 0.195 0.000 1.391 778 D CA -0.108 54.004 54.000 0.186 0.000 0.754 778 D CB 0.811 41.609 40.800 -0.003 0.000 1.238 778 D HN -0.039 nan 8.370 nan 0.000 0.500 779 V N 1.217 121.229 119.914 0.164 0.000 2.415 779 V HA 0.714 4.837 4.120 0.005 0.000 0.267 779 V C 0.540 176.665 176.094 0.051 0.000 1.042 779 V CA 0.056 62.369 62.300 0.021 0.000 1.000 779 V CB 0.458 32.378 31.823 0.162 0.000 1.015 779 V HN 0.421 nan 8.190 nan 0.000 0.478 780 A N 4.150 126.922 122.820 -0.081 0.000 2.612 780 A HA 0.801 5.124 4.320 0.005 0.000 0.293 780 A C 0.756 178.327 177.584 -0.021 0.000 1.075 780 A CA 0.003 51.955 52.037 -0.142 0.000 0.680 780 A CB 1.201 19.741 19.000 -0.767 0.000 1.279 780 A HN 1.000 nan 8.150 nan 0.000 0.411 781 A N 0.894 123.777 122.820 0.106 0.000 1.986 781 A HA -0.186 4.137 4.320 0.005 0.000 0.220 781 A C 1.960 179.540 177.584 -0.007 0.000 1.171 781 A CA 2.130 54.205 52.037 0.063 0.000 0.640 781 A CB -0.619 18.454 19.000 0.123 0.000 0.811 781 A HN 1.108 nan 8.150 nan 0.000 0.451 782 R N -1.081 119.396 120.500 -0.039 0.000 2.237 782 R HA -0.024 4.320 4.340 0.005 0.000 0.219 782 R C 0.571 176.829 176.300 -0.071 0.000 1.080 782 R CA 1.592 57.657 56.100 -0.058 0.000 0.995 782 R CB -0.360 29.883 30.300 -0.096 0.000 0.875 782 R HN 0.351 nan 8.270 nan 0.000 0.462 783 N N 0.390 119.038 118.700 -0.087 0.000 2.205 783 N HA 0.127 4.870 4.740 0.005 0.000 0.201 783 N C -0.847 174.623 175.510 -0.067 0.000 1.128 783 N CA 0.033 53.041 53.050 -0.069 0.000 0.867 783 N CB 1.202 39.652 38.487 -0.061 0.000 0.996 783 N HN -0.043 nan 8.380 nan 0.000 0.503 784 V N 1.852 121.724 119.914 -0.070 0.000 2.439 784 V HA 0.339 4.462 4.120 0.005 0.000 0.282 784 V C -0.172 175.869 176.094 -0.087 0.000 1.039 784 V CA -0.595 61.661 62.300 -0.073 0.000 0.913 784 V CB 1.773 33.555 31.823 -0.068 0.000 0.983 784 V HN -0.050 nan 8.190 nan 0.000 0.460 785 L N 5.262 126.434 121.223 -0.085 0.000 2.333 785 L HA 0.637 4.981 4.340 0.005 0.000 0.269 785 L C -0.458 176.337 176.870 -0.126 0.000 1.010 785 L CA -0.366 54.412 54.840 -0.103 0.000 0.818 785 L CB 1.956 43.961 42.059 -0.090 0.000 1.306 785 L HN 0.453 nan 8.230 nan 0.000 0.430 786 L N 1.510 122.644 121.223 -0.148 0.000 2.319 786 L HA 0.523 4.866 4.340 0.005 0.000 0.281 786 L C 0.283 177.103 176.870 -0.084 0.000 1.005 786 L CA -0.190 54.568 54.840 -0.136 0.000 0.828 786 L CB 1.683 43.590 42.059 -0.254 0.000 1.227 786 L HN 0.608 nan 8.230 nan 0.000 0.415 787 T N 1.177 115.689 114.554 -0.070 0.000 2.902 787 T HA 0.306 4.659 4.350 0.005 0.000 0.287 787 T C 0.325 175.017 174.700 -0.013 0.000 1.048 787 T CA -0.565 61.470 62.100 -0.108 0.000 0.941 787 T CB 0.648 69.456 68.868 -0.101 0.000 1.432 787 T HN 0.614 nan 8.240 nan 0.000 0.586 788 N N 0.390 119.063 118.700 -0.045 0.000 2.353 788 N HA 0.329 5.072 4.740 0.005 0.000 0.248 788 N C 1.110 176.676 175.510 0.093 0.000 1.240 788 N CA 1.503 54.578 53.050 0.041 0.000 0.862 788 N CB -0.017 38.469 38.487 -0.003 0.000 1.086 788 N HN 0.961 nan 8.380 nan 0.000 0.453 789 G N 1.150 110.049 108.800 0.166 0.000 2.155 789 G HA2 -0.378 3.585 3.960 0.005 0.000 0.257 789 G HA3 -0.378 3.585 3.960 0.005 0.000 0.257 789 G C 0.057 175.079 174.900 0.203 0.000 0.983 789 G CA 0.694 45.889 45.100 0.157 0.000 0.676 789 G HN 1.004 nan 8.290 nan 0.000 0.528 790 H N -2.825 116.279 119.070 0.056 0.000 2.820 790 H HA -0.158 4.400 4.556 0.004 0.000 0.295 790 H C 0.957 176.322 175.328 0.062 0.000 1.187 790 H CA 0.792 56.821 56.048 -0.031 0.000 1.144 790 H CB -1.936 27.734 29.762 -0.154 0.000 1.354 790 H HN 0.680 nan 8.280 nan 0.000 0.395 791 V N 0.311 120.288 119.914 0.106 0.000 2.521 791 V HA 0.357 4.480 4.120 0.005 0.000 0.286 791 V C 1.169 177.304 176.094 0.069 0.000 1.034 791 V CA 0.297 62.647 62.300 0.083 0.000 1.045 791 V CB 1.089 32.929 31.823 0.029 0.000 0.974 791 V HN 0.567 nan 8.190 nan 0.000 0.480 792 A N 6.355 129.246 122.820 0.118 0.000 2.388 792 A HA 0.624 4.947 4.320 0.005 0.000 0.257 792 A C 0.083 177.690 177.584 0.039 0.000 1.095 792 A CA -0.342 51.733 52.037 0.063 0.000 0.791 792 A CB 0.340 19.417 19.000 0.129 0.000 1.029 792 A HN 0.851 nan 8.150 nan 0.000 0.489 793 K N 1.676 122.079 120.400 0.005 0.000 2.468 793 K HA 0.465 4.788 4.320 0.005 0.000 0.252 793 K C -1.386 175.218 176.600 0.006 0.000 0.932 793 K CA -0.370 55.928 56.287 0.018 0.000 0.794 793 K CB 2.141 34.648 32.500 0.011 0.000 1.241 793 K HN 0.662 nan 8.250 nan 0.000 0.428 794 I N 2.143 122.721 120.570 0.013 0.000 2.416 794 I HA 0.245 4.418 4.170 0.005 0.000 0.288 794 I C 0.843 176.995 176.117 0.059 0.000 1.051 794 I CA 0.054 61.324 61.300 -0.050 0.000 1.375 794 I CB 0.909 38.805 38.000 -0.174 0.000 1.407 794 I HN 0.663 nan 8.210 nan 0.000 0.516 795 G N 2.977 111.794 108.800 0.029 0.000 3.108 795 G HA2 0.435 4.398 3.960 0.005 0.000 0.268 795 G HA3 0.435 4.398 3.960 0.005 0.000 0.268 795 G C -0.831 174.119 174.900 0.083 0.000 1.361 795 G CA -0.457 44.730 45.100 0.144 0.000 1.047 795 G HN 0.630 nan 8.290 nan 0.000 0.540 796 D N -1.723 118.762 120.400 0.142 0.000 3.908 796 D HA -0.179 4.464 4.640 0.005 0.000 0.237 796 D C -0.332 175.880 176.300 -0.146 0.000 1.091 796 D CA 0.332 54.358 54.000 0.045 0.000 1.147 796 D CB -1.163 39.632 40.800 -0.009 0.000 0.857 796 D HN 0.271 nan 8.370 nan 0.000 0.410 797 F N 0.721 120.593 119.950 -0.130 0.000 2.798 797 F HA 0.356 4.884 4.527 0.002 0.000 0.291 797 F C 2.168 177.832 175.800 -0.226 0.000 1.174 797 F CA 0.035 57.888 58.000 -0.245 0.000 1.392 797 F CB 0.606 39.519 39.000 -0.145 0.000 0.966 797 F HN 0.389 nan 8.300 nan 0.000 0.509 798 G N 0.141 108.884 108.800 -0.094 0.000 2.422 798 G HA2 -0.159 3.804 3.960 0.005 0.000 0.218 798 G HA3 -0.159 3.804 3.960 0.005 0.000 0.218 798 G C 1.414 176.240 174.900 -0.123 0.000 1.146 798 G CA 0.617 45.669 45.100 -0.081 0.000 0.769 798 G HN 0.408 nan 8.290 nan 0.000 0.547 799 L N 0.530 121.629 121.223 -0.206 0.000 2.640 799 L HA 0.389 4.732 4.340 0.005 0.000 0.230 799 L C 1.603 178.284 176.870 -0.314 0.000 1.123 799 L CA -0.435 54.263 54.840 -0.236 0.000 0.900 799 L CB 0.092 42.017 42.059 -0.224 0.000 1.146 799 L HN 0.180 nan 8.230 nan 0.000 0.484 800 A N 1.141 123.775 122.820 -0.310 0.000 2.561 800 A HA 0.266 4.589 4.320 0.005 0.000 0.234 800 A C 0.153 177.603 177.584 -0.223 0.000 1.055 800 A CA 0.514 52.408 52.037 -0.239 0.000 0.756 800 A CB 0.119 19.117 19.000 -0.004 0.000 0.986 800 A HN 0.355 nan 8.150 nan 0.000 0.505 801 R N 0.481 120.822 120.500 -0.265 0.000 2.771 801 R HA 0.502 4.845 4.340 0.005 0.000 0.274 801 R C -1.829 174.369 176.300 -0.169 0.000 0.987 801 R CA -0.568 55.340 56.100 -0.320 0.000 0.908 801 R CB 1.724 31.567 30.300 -0.762 0.000 1.213 801 R HN 0.728 nan 8.270 nan 0.000 0.468 802 D N 2.724 123.061 120.400 -0.105 0.000 2.217 802 D HA 0.370 5.013 4.640 0.005 0.000 0.243 802 D C -0.201 176.103 176.300 0.007 0.000 1.054 802 D CA -0.233 53.748 54.000 -0.033 0.000 0.838 802 D CB 1.273 42.060 40.800 -0.023 0.000 1.162 802 D HN 0.465 nan 8.370 nan 0.000 0.472 803 I N -1.767 118.824 120.570 0.035 0.000 3.436 803 I HA 0.630 4.803 4.170 0.005 0.000 0.296 803 I C 0.272 176.424 176.117 0.058 0.000 1.143 803 I CA -1.006 60.338 61.300 0.072 0.000 1.009 803 I CB 1.590 39.655 38.000 0.109 0.000 1.301 803 I HN 0.394 nan 8.210 nan 0.000 0.503 808 N N 1.515 120.268 118.700 0.088 0.000 2.483 808 N HA 0.567 5.310 4.740 0.005 0.000 0.269 808 N C -1.143 174.473 175.510 0.177 0.000 1.209 808 N CA -0.089 53.028 53.050 0.112 0.000 0.969 808 N CB 0.353 38.875 38.487 0.058 0.000 1.173 808 N HN 0.429 nan 8.380 nan 0.000 0.475 809 Y N 1.825 122.188 120.300 0.106 0.000 2.341 809 Y HA 0.478 5.031 4.550 0.006 0.000 0.338 809 Y C -0.944 175.042 175.900 0.144 0.000 0.965 809 Y CA -0.937 57.226 58.100 0.105 0.000 1.108 809 Y CB 0.636 39.151 38.460 0.092 0.000 1.180 809 Y HN 0.289 nan 8.280 nan 0.000 0.458 810 I N 6.906 127.063 120.570 -0.688 0.000 2.392 810 I HA 0.275 4.448 4.170 0.005 0.000 0.295 810 I C -0.378 175.316 176.117 -0.705 0.000 0.985 810 I CA -1.046 59.977 61.300 -0.462 0.000 1.221 810 I CB 1.369 39.211 38.000 -0.264 0.000 1.366 810 I HN 0.346 nan 8.210 nan 0.000 0.467 811 V N 6.046 125.836 119.914 -0.208 0.000 2.508 811 V HA 0.203 4.327 4.120 0.005 0.000 0.281 811 V C 1.540 177.598 176.094 -0.060 0.000 1.041 811 V CA -0.084 62.201 62.300 -0.025 0.000 1.016 811 V CB 0.429 32.348 31.823 0.159 0.000 0.984 811 V HN 1.030 nan 8.190 nan 0.000 0.478 812 K N 3.552 123.936 120.400 -0.026 0.000 2.025 812 K HA 0.375 4.698 4.320 0.005 0.000 0.207 812 K C 1.127 177.731 176.600 0.007 0.000 1.049 812 K CA 1.337 57.615 56.287 -0.014 0.000 0.933 812 K CB -0.632 31.881 32.500 0.020 0.000 0.714 812 K HN 1.984 nan 8.250 nan 0.000 0.438 813 G N -1.704 107.115 108.800 0.032 0.000 2.335 813 G HA2 0.216 4.179 3.960 0.005 0.000 0.592 813 G HA3 0.216 4.179 3.960 0.005 0.000 0.592 813 G C 0.129 175.049 174.900 0.034 0.000 1.442 813 G CA 0.308 45.426 45.100 0.031 0.000 0.976 813 G HN 0.808 nan 8.290 nan 0.000 0.652 814 N N -1.883 116.838 118.700 0.034 0.000 2.951 814 N HA -0.207 4.536 4.740 0.005 0.000 0.213 814 N C 1.054 176.585 175.510 0.036 0.000 0.877 814 N CA 1.014 54.082 53.050 0.031 0.000 1.042 814 N CB -0.949 37.551 38.487 0.023 0.000 1.005 814 N HN 2.102 nan 8.380 nan 0.000 0.604 815 A N 1.587 124.432 122.820 0.042 0.000 2.565 815 A HA 0.247 4.570 4.320 0.005 0.000 0.237 815 A C 0.513 178.126 177.584 0.048 0.000 1.053 815 A CA 0.384 52.446 52.037 0.041 0.000 0.755 815 A CB 0.171 19.196 19.000 0.043 0.000 0.980 815 A HN 0.265 nan 8.150 nan 0.000 0.506 816 R N 0.918 121.442 120.500 0.041 0.000 2.522 816 R HA 0.417 4.760 4.340 0.005 0.000 0.284 816 R C -0.497 175.838 176.300 0.058 0.000 1.032 816 R CA 0.405 56.534 56.100 0.048 0.000 1.049 816 R CB 0.147 30.470 30.300 0.038 0.000 0.956 816 R HN 0.637 nan 8.270 nan 0.000 0.422 817 L N 3.908 125.180 121.223 0.083 0.000 2.333 817 L HA 0.499 4.842 4.340 0.005 0.000 0.263 817 L C -1.914 175.039 176.870 0.138 0.000 1.014 817 L CA -2.272 52.634 54.840 0.111 0.000 0.820 817 L CB 2.236 44.382 42.059 0.145 0.000 1.352 817 L HN 0.531 nan 8.230 nan 0.000 0.421 818 P HA 0.116 nan 4.420 nan 0.000 0.231 818 P C 0.816 178.357 177.300 0.402 0.000 1.811 818 P CA -0.220 63.035 63.100 0.258 0.000 1.051 818 P CB 0.609 32.405 31.700 0.160 0.000 1.951 819 V N 2.520 122.605 119.914 0.286 0.000 2.324 819 V HA -0.268 3.855 4.120 0.005 0.000 0.250 819 V C 2.277 178.531 176.094 0.268 0.000 1.060 819 V CA 1.876 64.318 62.300 0.236 0.000 1.042 819 V CB -0.770 31.142 31.823 0.148 0.000 0.650 819 V HN 0.419 nan 8.190 nan 0.000 0.450 820 K N -1.518 119.017 120.400 0.225 0.000 2.439 820 K HA -0.112 4.212 4.320 0.005 0.000 0.197 820 K C 1.545 178.202 176.600 0.096 0.000 1.041 820 K CA 0.872 57.211 56.287 0.086 0.000 0.970 820 K CB -0.062 32.283 32.500 -0.257 0.000 0.773 820 K HN 0.589 nan 8.250 nan 0.000 0.479 821 W N 0.321 121.810 121.300 0.314 0.000 3.127 821 W HA 0.255 4.917 4.660 0.004 0.000 0.344 821 W C 0.116 176.872 176.519 0.395 0.000 1.151 821 W CA -0.418 57.152 57.345 0.374 0.000 1.765 821 W CB 0.237 29.872 29.460 0.292 0.000 1.085 821 W HN -0.031 nan 8.180 nan 0.000 0.596 822 M N 0.626 120.477 119.600 0.418 0.000 2.233 822 M HA 0.399 4.882 4.480 0.005 0.000 0.355 822 M C 0.594 176.672 176.300 -0.370 0.000 1.191 822 M CA -0.247 55.129 55.300 0.128 0.000 1.101 822 M CB 1.381 34.022 32.600 0.069 0.000 1.592 822 M HN -0.256 nan 8.290 nan 0.000 0.461 823 A N 5.051 127.488 122.820 -0.639 0.000 2.445 823 A HA 0.313 4.636 4.320 0.005 0.000 0.242 823 A C -1.596 175.422 177.584 -0.942 0.000 1.075 823 A CA -1.238 50.022 52.037 -1.294 0.000 0.777 823 A CB -0.403 18.236 19.000 -0.602 0.000 1.013 823 A HN 0.647 nan 8.150 nan 0.000 0.493 824 P HA -0.250 nan 4.420 nan 0.000 0.216 824 P C 1.184 178.215 177.300 -0.448 0.000 1.153 824 P CA 1.782 64.502 63.100 -0.633 0.000 0.858 824 P CB -0.014 31.574 31.700 -0.187 0.000 0.789 825 E N 0.429 120.447 120.200 -0.302 0.000 2.204 825 E HA -0.122 4.231 4.350 0.005 0.000 0.195 825 E C 1.655 178.074 176.600 -0.302 0.000 0.990 825 E CA 1.398 57.682 56.400 -0.194 0.000 0.821 825 E CB -1.142 28.476 29.700 -0.136 0.000 0.750 825 E HN 0.198 nan 8.360 nan 0.000 0.477 826 S N 0.941 116.352 115.700 -0.481 0.000 2.387 826 S HA 0.053 4.526 4.470 0.005 0.000 0.226 826 S C 2.149 176.487 174.600 -0.436 0.000 1.026 826 S CA 0.894 58.716 58.200 -0.630 0.000 0.972 826 S CB -0.169 62.438 63.200 -0.988 0.000 0.814 826 S HN 0.242 nan 8.310 nan 0.000 0.477 827 I N 0.230 120.480 120.570 -0.534 0.000 2.235 827 I HA -0.076 4.097 4.170 0.005 0.000 0.241 827 I C 1.629 177.463 176.117 -0.471 0.000 1.085 827 I CA 1.246 62.206 61.300 -0.568 0.000 1.378 827 I CB -0.255 37.209 38.000 -0.895 0.000 1.076 827 I HN 0.205 nan 8.210 nan 0.000 0.415 828 F N 0.139 119.988 119.950 -0.170 0.000 2.473 828 F HA -0.007 4.523 4.527 0.005 0.000 0.294 828 F C 1.686 177.409 175.800 -0.127 0.000 1.103 828 F CA 0.589 58.496 58.000 -0.154 0.000 1.442 828 F CB -0.346 38.568 39.000 -0.143 0.000 1.097 828 F HN 0.066 nan 8.300 nan 0.000 0.547 829 D N -1.809 118.595 120.400 0.007 0.000 2.469 829 D HA 0.118 4.761 4.640 0.005 0.000 0.213 829 D C 0.488 176.753 176.300 -0.058 0.000 1.135 829 D CA 0.476 54.464 54.000 -0.020 0.000 0.834 829 D CB 0.262 41.051 40.800 -0.019 0.000 1.009 829 D HN 0.149 nan 8.370 nan 0.000 0.507 830 C N 1.047 120.290 119.300 -0.095 0.000 4.356 830 C HA -0.138 4.325 4.460 0.005 0.000 0.296 830 C C 0.508 175.468 174.990 -0.049 0.000 1.424 830 C CA -0.307 58.671 59.018 -0.066 0.000 2.000 830 C CB -3.039 24.684 27.740 -0.029 0.000 1.262 830 C HN 0.122 nan 8.230 nan 0.000 0.789 831 V N -0.067 119.769 119.914 -0.131 0.000 2.513 831 V HA 0.657 4.780 4.120 0.005 0.000 0.299 831 V C -0.376 175.639 176.094 -0.131 0.000 1.035 831 V CA -0.303 61.965 62.300 -0.054 0.000 0.889 831 V CB 1.921 33.715 31.823 -0.048 0.000 0.988 831 V HN 0.342 nan 8.190 nan 0.000 0.440 832 Y N 2.485 122.852 120.300 0.112 0.000 2.361 832 Y HA 0.612 5.164 4.550 0.004 0.000 0.337 832 Y C 0.578 176.565 175.900 0.145 0.000 0.965 832 Y CA -0.553 57.638 58.100 0.151 0.000 1.091 832 Y CB 2.363 40.969 38.460 0.243 0.000 1.182 832 Y HN 0.754 nan 8.280 nan 0.000 0.450 833 T N -2.321 112.383 114.554 0.250 0.000 2.883 833 T HA 0.361 4.714 4.350 0.005 0.000 0.284 833 T C 0.771 175.609 174.700 0.230 0.000 1.041 833 T CA -0.746 61.478 62.100 0.206 0.000 1.007 833 T CB 1.054 70.003 68.868 0.135 0.000 1.220 833 T HN 0.252 nan 8.240 nan 0.000 0.552 834 V N 1.330 121.363 119.914 0.199 0.000 2.469 834 V HA -0.154 3.969 4.120 0.005 0.000 0.251 834 V C 2.787 179.011 176.094 0.216 0.000 1.064 834 V CA 1.687 64.131 62.300 0.241 0.000 1.066 834 V CB -0.851 31.100 31.823 0.214 0.000 0.667 834 V HN 0.763 nan 8.190 nan 0.000 0.461 835 Q N -0.474 119.407 119.800 0.134 0.000 2.291 835 Q HA -0.082 4.261 4.340 0.005 0.000 0.205 835 Q C 2.456 178.552 176.000 0.160 0.000 0.970 835 Q CA 1.343 57.196 55.803 0.083 0.000 0.876 835 Q CB -0.389 28.391 28.738 0.069 0.000 0.935 835 Q HN 0.672 nan 8.270 nan 0.000 0.455 836 S N 1.472 117.292 115.700 0.200 0.000 2.368 836 S HA -0.119 4.354 4.470 0.005 0.000 0.224 836 S C 1.330 176.151 174.600 0.368 0.000 1.029 836 S CA 1.123 59.462 58.200 0.232 0.000 0.988 836 S CB -0.101 63.212 63.200 0.189 0.000 0.838 836 S HN 0.330 nan 8.310 nan 0.000 0.462 837 D N 1.183 121.825 120.400 0.403 0.000 2.178 837 D HA -0.042 4.601 4.640 0.005 0.000 0.201 837 D C 1.927 178.564 176.300 0.561 0.000 0.980 837 D CA 0.538 54.851 54.000 0.523 0.000 0.842 837 D CB -0.356 40.800 40.800 0.593 0.000 0.948 837 D HN 0.189 nan 8.370 nan 0.000 0.472 838 V N 0.743 120.795 119.914 0.230 0.000 2.407 838 V HA -0.190 3.933 4.120 0.005 0.000 0.248 838 V C 2.149 178.422 176.094 0.299 0.000 1.055 838 V CA 1.145 63.415 62.300 -0.051 0.000 1.049 838 V CB -0.425 31.184 31.823 -0.357 0.000 0.662 838 V HN 0.402 nan 8.190 nan 0.000 0.455 839 W N 1.282 122.712 121.300 0.217 0.000 2.333 839 W HA -0.214 4.449 4.660 0.004 0.000 0.316 839 W C 2.516 179.298 176.519 0.439 0.000 1.215 839 W CA 2.200 59.745 57.345 0.334 0.000 1.278 839 W CB -0.625 29.004 29.460 0.281 0.000 1.154 839 W HN 0.343 nan 8.180 nan 0.000 0.486 840 S N 0.082 116.256 115.700 0.790 0.000 2.370 840 S HA -0.294 4.179 4.470 0.005 0.000 0.226 840 S C 1.529 176.496 174.600 0.612 0.000 1.033 840 S CA 1.792 60.429 58.200 0.729 0.000 1.011 840 S CB -1.283 62.300 63.200 0.639 0.000 0.852 840 S HN 0.442 nan 8.310 nan 0.000 0.457 841 Y N 2.566 123.131 120.300 0.442 0.000 2.207 841 Y HA -0.106 4.449 4.550 0.008 0.000 0.287 841 Y C 2.347 178.415 175.900 0.281 0.000 1.156 841 Y CA 1.200 59.523 58.100 0.373 0.000 1.182 841 Y CB -0.936 37.806 38.460 0.469 0.000 0.979 841 Y HN 0.215 nan 8.280 nan 0.000 0.521 842 G N 0.828 109.739 108.800 0.184 0.000 2.422 842 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 842 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 842 G C 1.556 176.577 174.900 0.202 0.000 1.146 842 G CA 1.214 46.234 45.100 -0.134 0.000 0.769 842 G HN 0.412 nan 8.290 nan 0.000 0.547 843 I N 0.816 121.677 120.570 0.486 0.000 2.226 843 I HA -0.079 4.094 4.170 0.005 0.000 0.245 843 I C 2.628 178.992 176.117 0.412 0.000 1.100 843 I CA 0.673 62.228 61.300 0.426 0.000 1.374 843 I CB -1.098 37.008 38.000 0.176 0.000 1.057 843 I HN 0.167 nan 8.210 nan 0.000 0.413 844 L N 0.751 122.195 121.223 0.369 0.000 2.046 844 L HA -0.212 4.131 4.340 0.005 0.000 0.208 844 L C 2.576 179.553 176.870 0.179 0.000 1.077 844 L CA 1.668 56.685 54.840 0.294 0.000 0.747 844 L CB -0.304 41.867 42.059 0.186 0.000 0.896 844 L HN 0.193 nan 8.230 nan 0.000 0.432 845 L N -1.405 119.839 121.223 0.034 0.000 2.042 845 L HA -0.292 4.051 4.340 0.005 0.000 0.210 845 L C 2.398 179.471 176.870 0.337 0.000 1.076 845 L CA 1.928 56.841 54.840 0.121 0.000 0.749 845 L CB -0.666 41.355 42.059 -0.063 0.000 0.893 845 L HN 0.469 nan 8.230 nan 0.000 0.432 846 W N 1.211 122.623 121.300 0.188 0.000 2.363 846 W HA -0.187 4.476 4.660 0.004 0.000 0.296 846 W C 2.424 179.059 176.519 0.194 0.000 1.212 846 W CA 1.576 59.059 57.345 0.230 0.000 1.260 846 W CB 0.065 29.687 29.460 0.270 0.000 1.131 846 W HN 0.109 nan 8.180 nan 0.000 0.530 847 E N -0.057 120.384 120.200 0.402 0.000 2.072 847 E HA -0.223 4.130 4.350 0.005 0.000 0.191 847 E C 2.117 178.760 176.600 0.073 0.000 0.985 847 E CA 1.649 58.205 56.400 0.260 0.000 0.801 847 E CB -0.420 29.494 29.700 0.356 0.000 0.750 847 E HN 0.354 nan 8.360 nan 0.000 0.452 848 I N 0.191 120.806 120.570 0.075 0.000 2.163 848 I HA -0.240 3.933 4.170 0.005 0.000 0.240 848 I C 1.793 177.790 176.117 -0.201 0.000 1.081 848 I CA 1.225 62.479 61.300 -0.076 0.000 1.353 848 I CB -0.165 37.755 38.000 -0.133 0.000 1.054 848 I HN 0.036 nan 8.210 nan 0.000 0.407 849 F N 0.637 120.577 119.950 -0.017 0.000 2.748 849 F HA -0.071 4.458 4.527 0.002 0.000 0.299 849 F C 2.474 178.222 175.800 -0.086 0.000 1.154 849 F CA 0.739 58.731 58.000 -0.012 0.000 1.446 849 F CB -0.343 38.640 39.000 -0.030 0.000 1.112 849 F HN 0.100 nan 8.300 nan 0.000 0.584 850 S N -0.636 114.959 115.700 -0.176 0.000 2.556 850 S HA 0.147 4.620 4.470 0.005 0.000 0.216 850 S C 0.834 175.395 174.600 -0.065 0.000 0.970 850 S CA -0.151 57.871 58.200 -0.296 0.000 0.912 850 S CB -0.495 62.202 63.200 -0.839 0.000 0.790 850 S HN 0.325 nan 8.310 nan 0.000 0.504 851 L N 0.666 121.893 121.223 0.006 0.000 3.608 851 L HA -0.203 4.140 4.340 0.005 0.000 0.422 851 L C 1.005 177.884 176.870 0.015 0.000 1.260 851 L CA 0.240 55.091 54.840 0.019 0.000 0.889 851 L CB -2.236 39.863 42.059 0.067 0.000 1.821 851 L HN 0.739 nan 8.230 nan 0.000 0.884 852 G N -0.575 108.237 108.800 0.020 0.000 2.142 852 G HA2 -0.253 3.710 3.960 0.005 0.000 0.225 852 G HA3 -0.253 3.710 3.960 0.005 0.000 0.225 852 G C 0.141 175.111 174.900 0.117 0.000 1.015 852 G CA 0.087 45.236 45.100 0.082 0.000 0.716 852 G HN 0.307 nan 8.290 nan 0.000 0.508 853 L N 0.520 121.799 121.223 0.093 0.000 2.456 853 L HA 0.147 4.490 4.340 0.005 0.000 0.272 853 L C 1.348 178.442 176.870 0.373 0.000 1.189 853 L CA -0.279 54.680 54.840 0.199 0.000 0.846 853 L CB 0.532 42.696 42.059 0.176 0.000 1.111 853 L HN 0.406 nan 8.230 nan 0.000 0.475 854 N N 3.451 122.330 118.700 0.298 0.000 2.454 854 N HA 0.078 4.821 4.740 0.005 0.000 0.260 854 N C -2.352 173.275 175.510 0.194 0.000 1.218 854 N CA -1.165 52.041 53.050 0.259 0.000 0.904 854 N CB 0.893 39.486 38.487 0.177 0.000 1.065 854 N HN 0.265 nan 8.380 nan 0.000 0.462 855 P HA -0.039 nan 4.420 nan 0.000 0.268 855 P C -0.863 176.207 177.300 -0.383 0.000 1.208 855 P CA 0.462 63.230 63.100 -0.553 0.000 0.777 855 P CB 0.076 31.300 31.700 -0.793 0.000 0.875 856 Y N -0.831 119.151 120.300 -0.530 0.000 3.001 856 Y HA -0.171 4.383 4.550 0.005 0.000 0.199 856 Y C -1.571 174.252 175.900 -0.127 0.000 1.320 856 Y CA -0.395 57.558 58.100 -0.245 0.000 0.974 856 Y CB -2.503 35.896 38.460 -0.102 0.000 1.291 856 Y HN 0.376 nan 8.280 nan 0.000 0.465 857 P HA 0.166 nan 4.420 nan 0.000 0.263 857 P C 1.221 178.562 177.300 0.069 0.000 1.195 857 P CA 1.799 64.951 63.100 0.087 0.000 0.762 857 P CB 1.164 32.962 31.700 0.165 0.000 0.799 858 G N 2.981 111.808 108.800 0.045 0.000 2.176 858 G HA2 -0.252 3.711 3.960 0.005 0.000 0.253 858 G HA3 -0.252 3.711 3.960 0.005 0.000 0.253 858 G C 0.040 174.938 174.900 -0.003 0.000 0.979 858 G CA -0.218 44.896 45.100 0.024 0.000 0.641 858 G HN 0.518 nan 8.290 nan 0.000 0.530 859 I N 1.894 122.459 120.570 -0.009 0.000 2.312 859 I HA 0.419 4.592 4.170 0.005 0.000 0.290 859 I C 0.801 176.840 176.117 -0.129 0.000 1.008 859 I CA -0.822 60.450 61.300 -0.047 0.000 1.226 859 I CB 1.136 39.131 38.000 -0.009 0.000 1.371 859 I HN -0.007 nan 8.210 nan 0.000 0.468 860 L N 6.358 127.501 121.223 -0.132 0.000 2.436 860 L HA 0.281 4.624 4.340 0.005 0.000 0.265 860 L C 0.018 176.703 176.870 -0.308 0.000 1.168 860 L CA -0.831 53.899 54.840 -0.182 0.000 0.815 860 L CB 0.935 42.929 42.059 -0.108 0.000 1.109 860 L HN 0.252 nan 8.230 nan 0.000 0.462 861 V N 3.580 123.254 119.914 -0.401 0.000 2.421 861 V HA 0.103 4.226 4.120 0.005 0.000 0.271 861 V C 0.076 176.004 176.094 -0.277 0.000 1.031 861 V CA 0.114 62.100 62.300 -0.524 0.000 1.032 861 V CB -0.502 31.056 31.823 -0.441 0.000 1.009 861 V HN 1.014 nan 8.190 nan 0.000 0.477 862 N N 2.523 121.054 118.700 -0.281 0.000 3.387 862 N HA 0.172 4.915 4.740 0.005 0.000 0.294 862 N C 0.585 176.093 175.510 -0.005 0.000 1.519 862 N CA -0.199 52.810 53.050 -0.069 0.000 0.875 862 N CB 0.807 39.277 38.487 -0.030 0.000 1.657 862 N HN 0.041 nan 8.380 nan 0.000 0.527 863 S N -0.408 115.380 115.700 0.147 0.000 2.380 863 S HA -0.196 4.277 4.470 0.005 0.000 0.229 863 S C 2.079 176.737 174.600 0.096 0.000 1.043 863 S CA 2.804 61.121 58.200 0.196 0.000 1.038 863 S CB -0.910 62.356 63.200 0.111 0.000 0.872 863 S HN 0.876 nan 8.310 nan 0.000 0.456 864 K N 0.966 121.375 120.400 0.015 0.000 2.057 864 K HA -0.068 4.255 4.320 0.005 0.000 0.207 864 K C 1.729 178.283 176.600 -0.077 0.000 1.049 864 K CA 1.778 58.044 56.287 -0.035 0.000 0.931 864 K CB -1.408 31.062 32.500 -0.051 0.000 0.714 864 K HN 0.452 nan 8.250 nan 0.000 0.440 865 F N 0.356 120.137 119.950 -0.282 0.000 2.102 865 F HA -0.086 4.444 4.527 0.004 0.000 0.298 865 F C 2.223 177.848 175.800 -0.292 0.000 1.105 865 F CA 1.484 59.239 58.000 -0.409 0.000 1.239 865 F CB -0.229 38.409 39.000 -0.602 0.000 0.991 865 F HN 0.330 nan 8.300 nan 0.000 0.474 866 Y N 0.314 120.593 120.300 -0.035 0.000 2.181 866 Y HA -0.223 4.330 4.550 0.005 0.000 0.288 866 Y C 2.607 178.475 175.900 -0.054 0.000 1.146 866 Y CA 1.511 59.612 58.100 0.001 0.000 1.164 866 Y CB -0.538 38.044 38.460 0.204 0.000 0.982 866 Y HN -0.019 nan 8.280 nan 0.000 0.515 867 K N 0.418 120.846 120.400 0.047 0.000 2.032 867 K HA -0.202 4.121 4.320 0.005 0.000 0.209 867 K C 1.955 178.501 176.600 -0.090 0.000 1.048 867 K CA 1.540 57.803 56.287 -0.039 0.000 0.927 867 K CB -0.442 32.033 32.500 -0.041 0.000 0.712 867 K HN 0.289 nan 8.250 nan 0.000 0.441 868 L N 0.468 121.587 121.223 -0.173 0.000 2.012 868 L HA -0.248 4.095 4.340 0.005 0.000 0.210 868 L C 2.378 179.186 176.870 -0.103 0.000 1.073 868 L CA 1.150 55.880 54.840 -0.182 0.000 0.748 868 L CB -0.564 41.264 42.059 -0.385 0.000 0.891 868 L HN 0.030 nan 8.230 nan 0.000 0.431 869 V N -0.040 119.722 119.914 -0.254 0.000 2.295 869 V HA -0.333 3.791 4.120 0.005 0.000 0.246 869 V C 2.529 178.671 176.094 0.079 0.000 1.049 869 V CA 2.166 64.396 62.300 -0.117 0.000 1.024 869 V CB -0.556 31.093 31.823 -0.291 0.000 0.648 869 V HN 0.431 nan 8.190 nan 0.000 0.447 870 K N -0.051 120.396 120.400 0.079 0.000 2.097 870 K HA -0.188 4.136 4.320 0.005 0.000 0.206 870 K C 1.509 178.103 176.600 -0.009 0.000 1.049 870 K CA 1.697 57.983 56.287 -0.003 0.000 0.933 870 K CB -0.151 32.175 32.500 -0.291 0.000 0.717 870 K HN 0.440 nan 8.250 nan 0.000 0.442 871 D N -0.886 119.511 120.400 -0.005 0.000 2.349 871 D HA 0.061 4.704 4.640 0.005 0.000 0.224 871 D C 0.747 177.082 176.300 0.058 0.000 1.029 871 D CA 1.008 55.015 54.000 0.012 0.000 0.879 871 D CB 0.738 41.537 40.800 -0.001 0.000 0.906 871 D HN 0.513 nan 8.370 nan 0.000 0.528 872 G N 0.839 109.696 108.800 0.094 0.000 2.144 872 G HA2 -0.296 3.667 3.960 0.005 0.000 0.218 872 G HA3 -0.296 3.667 3.960 0.005 0.000 0.218 872 G C 0.084 175.048 174.900 0.107 0.000 0.988 872 G CA -0.226 44.942 45.100 0.114 0.000 0.659 872 G HN 0.400 nan 8.290 nan 0.000 0.522 873 Y N 2.081 122.378 120.300 -0.005 0.000 2.610 873 Y HA 0.481 5.035 4.550 0.006 0.000 0.332 873 Y C 0.531 176.408 175.900 -0.039 0.000 1.201 873 Y CA 0.631 58.718 58.100 -0.021 0.000 1.465 873 Y CB 0.543 38.969 38.460 -0.056 0.000 1.283 873 Y HN 0.412 nan 8.280 nan 0.000 0.563 874 Q N 5.974 125.283 119.800 -0.819 0.000 2.397 874 Q HA 0.386 4.729 4.340 0.005 0.000 0.275 874 Q C -0.849 174.583 176.000 -0.947 0.000 1.090 874 Q CA -1.118 54.244 55.803 -0.736 0.000 0.809 874 Q CB 2.675 31.264 28.738 -0.249 0.000 1.362 874 Q HN 0.721 nan 8.270 nan 0.000 0.431 875 M N 1.344 120.454 119.600 -0.816 0.000 2.252 875 M HA 0.180 4.663 4.480 0.005 0.000 0.333 875 M C 0.225 176.529 176.300 0.006 0.000 1.111 875 M CA 0.142 55.127 55.300 -0.525 0.000 1.140 875 M CB 0.469 32.450 32.600 -1.032 0.000 1.538 875 M HN 0.759 nan 8.290 nan 0.000 0.448 876 A N 2.320 125.202 122.820 0.104 0.000 2.332 876 A HA 0.150 4.473 4.320 0.005 0.000 0.258 876 A C -0.052 177.587 177.584 0.092 0.000 1.087 876 A CA -0.491 51.618 52.037 0.120 0.000 0.802 876 A CB 0.275 19.311 19.000 0.060 0.000 1.042 876 A HN 0.805 nan 8.150 nan 0.000 0.489 877 Q N 1.305 120.784 119.800 -0.534 0.000 2.247 877 Q HA 0.160 4.503 4.340 0.005 0.000 0.288 877 Q C -1.995 173.825 176.000 -0.301 0.000 1.079 877 Q CA -1.125 54.158 55.803 -0.867 0.000 0.932 877 Q CB 0.275 28.354 28.738 -1.098 0.000 1.133 877 Q HN 0.515 nan 8.270 nan 0.000 0.377 878 P HA 0.036 nan 4.420 nan 0.000 0.274 878 P C -0.340 176.784 177.300 -0.295 0.000 1.246 878 P CA 0.118 63.027 63.100 -0.320 0.000 0.795 878 P CB 0.721 32.101 31.700 -0.534 0.000 1.006 879 A N 0.873 123.455 122.820 -0.397 0.000 1.892 879 A HA -0.180 4.143 4.320 0.005 0.000 0.218 879 A C 1.638 178.897 177.584 -0.543 0.000 1.188 879 A CA 1.626 53.313 52.037 -0.584 0.000 0.631 879 A CB -1.549 16.869 19.000 -0.969 0.000 0.822 879 A HN 0.569 nan 8.150 nan 0.000 0.447 880 F N -0.471 119.471 119.950 -0.013 0.000 2.641 880 F HA 0.475 5.005 4.527 0.005 0.000 0.302 880 F C 1.092 177.001 175.800 0.181 0.000 1.098 880 F CA 0.020 58.062 58.000 0.070 0.000 1.318 880 F CB 0.227 39.271 39.000 0.074 0.000 1.035 880 F HN 0.186 nan 8.300 nan 0.000 0.551 881 A N 1.685 124.589 122.820 0.140 0.000 2.302 881 A HA 0.511 4.834 4.320 0.005 0.000 0.295 881 A C -2.301 175.197 177.584 -0.143 0.000 1.235 881 A CA -1.607 50.343 52.037 -0.146 0.000 0.876 881 A CB -0.140 18.707 19.000 -0.255 0.000 1.133 881 A HN -0.061 nan 8.150 nan 0.000 0.533 882 P HA 0.129 nan 4.420 nan 0.000 0.271 882 P C 0.576 177.812 177.300 -0.106 0.000 1.233 882 P CA -0.271 62.770 63.100 -0.099 0.000 0.789 882 P CB 0.608 32.261 31.700 -0.078 0.000 0.951 883 K N 0.559 120.922 120.400 -0.062 0.000 2.032 883 K HA -0.179 4.144 4.320 0.005 0.000 0.209 883 K C 1.665 178.239 176.600 -0.043 0.000 1.048 883 K CA 1.639 57.913 56.287 -0.023 0.000 0.927 883 K CB -0.447 32.040 32.500 -0.021 0.000 0.712 883 K HN 0.367 nan 8.250 nan 0.000 0.441 884 N N 0.924 119.574 118.700 -0.084 0.000 2.137 884 N HA -0.156 4.587 4.740 0.005 0.000 0.190 884 N C 1.607 177.022 175.510 -0.157 0.000 1.017 884 N CA 1.102 54.080 53.050 -0.121 0.000 0.859 884 N CB -0.172 38.251 38.487 -0.106 0.000 1.002 884 N HN 0.139 nan 8.380 nan 0.000 0.428 885 I N -0.343 120.113 120.570 -0.191 0.000 2.353 885 I HA -0.194 3.979 4.170 0.005 0.000 0.248 885 I C 2.004 177.982 176.117 -0.232 0.000 1.119 885 I CA 0.709 61.840 61.300 -0.282 0.000 1.417 885 I CB -1.033 36.597 38.000 -0.617 0.000 1.078 885 I HN 0.095 nan 8.210 nan 0.000 0.421 886 Y N 2.247 122.372 120.300 -0.292 0.000 2.200 886 Y HA -0.210 4.343 4.550 0.005 0.000 0.290 886 Y C 2.841 178.597 175.900 -0.240 0.000 1.137 886 Y CA 1.489 59.448 58.100 -0.235 0.000 1.163 886 Y CB -0.417 37.954 38.460 -0.148 0.000 0.988 886 Y HN 0.058 nan 8.280 nan 0.000 0.518 887 S N 0.549 116.098 115.700 -0.251 0.000 2.370 887 S HA -0.225 4.248 4.470 0.005 0.000 0.226 887 S C 2.121 176.509 174.600 -0.353 0.000 1.033 887 S CA 1.825 59.834 58.200 -0.318 0.000 1.011 887 S CB -0.594 62.478 63.200 -0.214 0.000 0.852 887 S HN 0.499 nan 8.310 nan 0.000 0.457 888 I N 1.158 121.547 120.570 -0.302 0.000 2.226 888 I HA -0.241 3.932 4.170 0.005 0.000 0.245 888 I C 2.475 178.368 176.117 -0.373 0.000 1.100 888 I CA 1.226 62.379 61.300 -0.246 0.000 1.374 888 I CB -0.382 37.557 38.000 -0.102 0.000 1.057 888 I HN 0.291 nan 8.210 nan 0.000 0.413 889 M N -0.067 119.210 119.600 -0.538 0.000 2.073 889 M HA -0.302 4.181 4.480 0.005 0.000 0.258 889 M C 2.420 177.933 176.300 -1.313 0.000 1.070 889 M CA 2.052 56.746 55.300 -1.009 0.000 1.103 889 M CB -0.490 31.492 32.600 -1.030 0.000 1.321 889 M HN 0.242 nan 8.290 nan 0.000 0.405 890 Q N -0.387 118.852 119.800 -0.934 0.000 2.124 890 Q HA -0.140 4.204 4.340 0.005 0.000 0.202 890 Q C 2.129 177.916 176.000 -0.355 0.000 0.977 890 Q CA 1.574 57.029 55.803 -0.580 0.000 0.850 890 Q CB -0.284 28.147 28.738 -0.512 0.000 0.901 890 Q HN 0.596 nan 8.270 nan 0.000 0.429 891 A N 0.033 122.653 122.820 -0.334 0.000 1.968 891 A HA -0.140 4.183 4.320 0.005 0.000 0.217 891 A C 2.189 179.684 177.584 -0.149 0.000 1.169 891 A CA 0.898 52.830 52.037 -0.175 0.000 0.638 891 A CB -0.635 18.284 19.000 -0.135 0.000 0.812 891 A HN 0.476 nan 8.150 nan 0.000 0.446 892 C N -2.137 116.983 119.300 -0.300 0.000 2.432 892 C HA -0.072 4.391 4.460 0.005 0.000 0.282 892 C C 1.335 176.219 174.990 -0.176 0.000 1.388 892 C CA -0.201 58.673 59.018 -0.240 0.000 1.777 892 C CB -1.445 26.085 27.740 -0.349 0.000 1.882 892 C HN 0.808 nan 8.230 nan 0.000 0.520 893 W N 1.278 122.361 121.300 -0.361 0.000 3.269 893 W HA 0.535 5.200 4.660 0.008 0.000 0.413 893 W C 0.794 177.219 176.519 -0.157 0.000 1.057 893 W CA -1.326 55.614 57.345 -0.674 0.000 1.953 893 W CB -1.288 27.704 29.460 -0.779 0.000 1.053 893 W HN 0.209 nan 8.180 nan 0.000 0.753 894 A N 0.765 123.709 122.820 0.207 0.000 2.477 894 A HA 0.235 4.558 4.320 0.005 0.000 0.246 894 A C 1.151 178.965 177.584 0.383 0.000 1.078 894 A CA -0.071 52.117 52.037 0.252 0.000 0.770 894 A CB 0.679 19.805 19.000 0.210 0.000 1.011 894 A HN 0.308 nan 8.150 nan 0.000 0.494 895 L N 0.279 121.683 121.223 0.302 0.000 2.141 895 L HA -0.038 4.305 4.340 0.005 0.000 0.209 895 L C 1.148 178.089 176.870 0.118 0.000 1.094 895 L CA 0.876 55.867 54.840 0.252 0.000 0.763 895 L CB -0.219 41.940 42.059 0.166 0.000 0.908 895 L HN 0.804 nan 8.230 nan 0.000 0.437 896 E N 0.831 121.051 120.200 0.032 0.000 2.152 896 E HA 0.092 4.446 4.350 0.005 0.000 0.285 896 E C -1.780 174.803 176.600 -0.028 0.000 1.043 896 E CA -2.455 53.874 56.400 -0.120 0.000 0.839 896 E CB 1.073 30.466 29.700 -0.512 0.000 1.069 896 E HN -0.103 nan 8.360 nan 0.000 0.399 897 P HA -0.173 nan 4.420 nan 0.000 0.216 897 P C 0.892 178.231 177.300 0.064 0.000 1.150 897 P CA 1.719 64.859 63.100 0.067 0.000 0.843 897 P CB -0.043 31.685 31.700 0.046 0.000 0.787 898 T N -5.024 109.547 114.554 0.028 0.000 3.072 898 T HA -0.110 4.243 4.350 0.005 0.000 0.266 898 T C 1.506 176.326 174.700 0.201 0.000 1.127 898 T CA 0.948 63.097 62.100 0.082 0.000 1.107 898 T CB -1.321 67.589 68.868 0.070 0.000 0.910 898 T HN 0.348 nan 8.240 nan 0.000 0.513 899 H N 0.396 119.496 119.070 0.050 0.000 2.548 899 H HA 0.237 4.796 4.556 0.005 0.000 0.268 899 H C 0.824 176.177 175.328 0.041 0.000 0.975 899 H CA -0.467 55.608 56.048 0.044 0.000 1.195 899 H CB 0.345 30.136 29.762 0.049 0.000 1.397 899 H HN 0.275 nan 8.280 nan 0.000 0.572 900 R N 2.176 122.775 120.500 0.164 0.000 2.582 900 R HA 0.116 4.459 4.340 0.005 0.000 0.271 900 R C -2.244 174.082 176.300 0.045 0.000 1.078 900 R CA -1.768 54.387 56.100 0.090 0.000 1.127 900 R CB 0.087 30.440 30.300 0.089 0.000 1.038 900 R HN 0.120 nan 8.270 nan 0.000 0.500 901 P HA -0.009 nan 4.420 nan 0.000 0.272 901 P C -0.398 176.845 177.300 -0.095 0.000 1.240 901 P CA -0.311 62.799 63.100 0.017 0.000 0.791 901 P CB 0.552 32.322 31.700 0.116 0.000 0.978 902 T N -1.998 112.495 114.554 -0.101 0.000 2.882 902 T HA 0.232 4.585 4.350 0.005 0.000 0.287 902 T C 1.080 175.664 174.700 -0.194 0.000 1.014 902 T CA -0.288 61.724 62.100 -0.146 0.000 1.049 902 T CB -0.046 68.788 68.868 -0.056 0.000 1.001 902 T HN 0.084 nan 8.240 nan 0.000 0.525 903 F N 0.637 120.534 119.950 -0.087 0.000 2.202 903 F HA -0.028 4.500 4.527 0.002 0.000 0.301 903 F C 2.751 178.454 175.800 -0.162 0.000 1.082 903 F CA 1.338 59.244 58.000 -0.156 0.000 1.313 903 F CB -0.772 38.143 39.000 -0.143 0.000 1.024 903 F HN 0.555 nan 8.300 nan 0.000 0.495 904 Q N 0.519 120.344 119.800 0.041 0.000 2.079 904 Q HA -0.191 4.152 4.340 0.005 0.000 0.200 904 Q C 2.087 177.988 176.000 -0.166 0.000 0.974 904 Q CA 1.716 57.498 55.803 -0.036 0.000 0.840 904 Q CB -0.409 28.317 28.738 -0.020 0.000 0.898 904 Q HN 0.479 nan 8.270 nan 0.000 0.430 905 Q N -0.457 119.192 119.800 -0.252 0.000 2.096 905 Q HA -0.134 4.209 4.340 0.005 0.000 0.204 905 Q C 2.121 177.532 176.000 -0.981 0.000 0.982 905 Q CA 1.554 57.015 55.803 -0.569 0.000 0.850 905 Q CB -0.170 28.297 28.738 -0.453 0.000 0.901 905 Q HN 0.445 nan 8.270 nan 0.000 0.422 906 I N -0.027 120.240 120.570 -0.505 0.000 2.286 906 I HA -0.323 3.850 4.170 0.005 0.000 0.248 906 I C 2.265 178.307 176.117 -0.125 0.000 1.115 906 I CA 0.600 61.757 61.300 -0.239 0.000 1.392 906 I CB -0.256 37.728 38.000 -0.027 0.000 1.065 906 I HN 0.338 nan 8.210 nan 0.000 0.418 907 C N -0.044 119.186 119.300 -0.117 0.000 2.429 907 C HA -0.147 4.316 4.460 0.005 0.000 0.277 907 C C 3.171 178.130 174.990 -0.052 0.000 1.262 907 C CA 1.242 60.238 59.018 -0.037 0.000 1.733 907 C CB -0.943 26.785 27.740 -0.019 0.000 2.010 907 C HN 0.486 nan 8.230 nan 0.000 0.483 908 S N 0.672 116.267 115.700 -0.175 0.000 2.382 908 S HA -0.085 4.388 4.470 0.005 0.000 0.228 908 S C 1.406 176.027 174.600 0.035 0.000 1.027 908 S CA 1.382 59.513 58.200 -0.115 0.000 0.991 908 S CB -0.344 62.738 63.200 -0.198 0.000 0.823 908 S HN 0.529 nan 8.310 nan 0.000 0.469 909 F N 1.527 121.499 119.950 0.037 0.000 2.146 909 F HA 0.100 4.634 4.527 0.012 0.000 0.298 909 F C 1.927 177.755 175.800 0.046 0.000 1.096 909 F CA 0.279 58.298 58.000 0.031 0.000 1.275 909 F CB -1.066 37.947 39.000 0.022 0.000 1.008 909 F HN 0.139 nan 8.300 nan 0.000 0.480 910 L N -0.650 120.720 121.223 0.245 0.000 2.341 910 L HA -0.066 4.277 4.340 0.005 0.000 0.214 910 L C 2.342 179.303 176.870 0.151 0.000 1.115 910 L CA 0.614 55.571 54.840 0.195 0.000 0.820 910 L CB -0.695 41.495 42.059 0.219 0.000 0.944 910 L HN 0.157 nan 8.230 nan 0.000 0.452 911 Q N 0.621 120.495 119.800 0.122 0.000 2.226 911 Q HA -0.255 4.088 4.340 0.005 0.000 0.204 911 Q C 1.968 178.023 176.000 0.091 0.000 0.975 911 Q CA 1.609 57.470 55.803 0.096 0.000 0.866 911 Q CB 0.234 29.012 28.738 0.066 0.000 0.915 911 Q HN 0.389 nan 8.270 nan 0.000 0.440 912 E N -0.590 119.672 120.200 0.102 0.000 2.216 912 E HA 0.011 4.364 4.350 0.005 0.000 0.192 912 E C 0.322 176.966 176.600 0.072 0.000 0.973 912 E CA 0.064 56.515 56.400 0.084 0.000 0.851 912 E CB 0.377 30.134 29.700 0.095 0.000 0.804 912 E HN 0.259 nan 8.360 nan 0.000 0.477 913 Q N 0.000 119.849 119.800 0.082 0.000 2.315 913 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 913 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 913 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 913 Q HN 0.000 nan 8.270 nan 0.000 0.481