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 2xhl_1_B DATA FIRST_RESID 458 DATA SEQUENCE NLQCIDVDNE DLFFIADKNS FSDDLSKNER IEYNTQSNYI ENDFPINELI DATA SEQUENCE LDTDLISKIE LPSENTESLT DFNVDVPVYE KQPAIKKIFT DENTIFQYLY DATA SEQUENCE SQTFPLDIRD ISLTSSFDDA LLFSNKVYSF FSMDYIKTAN KVVEAGLFAG DATA SEQUENCE WVKQIVNDFV IEANKSNTXX XXXDISLIVP YIGLALNVGN ETAKGNFENA DATA SEQUENCE FEIAGASILL EFIPELLIPV VGAFLLESYI DNKNKIIKTI DNALTKRNEK DATA SEQUENCE WSDMYGLIVA QWLSTVNTQF YTIKEGMYKA LNYQAQALEE IIKYRYNIYS DATA SEQUENCE EKEKSNINID FNDINSKLNE GINQAIDNIN NFINGCSVSY LMKKMIPLAV DATA SEQUENCE EKLLDFDNTL KKNLLNYIDE NKLYLIGSAE YEKSKVNKYL KTIMPFDLSI DATA SEQUENCE YTNDTILIEM FNKYN 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 458 N HA 0.000 nan 4.740 nan 0.000 0.220 458 N C 0.000 175.515 175.510 0.009 0.000 1.280 458 N CA 0.000 53.052 53.050 0.003 0.000 0.885 458 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 459 L N 1.022 122.254 121.223 0.015 0.000 2.349 459 L HA 0.319 4.685 4.340 0.044 0.000 0.275 459 L C 0.883 177.747 176.870 -0.010 0.000 1.115 459 L CA -0.085 54.769 54.840 0.022 0.000 0.820 459 L CB 0.714 42.794 42.059 0.036 0.000 1.135 459 L HN 0.446 nan 8.230 nan 0.000 0.445 460 Q N 3.190 122.980 119.800 -0.016 0.000 2.509 460 Q HA 0.304 4.671 4.340 0.044 0.000 0.236 460 Q C -1.579 174.366 176.000 -0.091 0.000 1.073 460 Q CA -0.535 55.238 55.803 -0.050 0.000 0.867 460 Q CB 0.740 29.453 28.738 -0.042 0.000 1.181 460 Q HN 0.662 nan 8.270 nan 0.000 0.526 461 C N 4.603 123.830 119.300 -0.122 0.000 2.322 461 C HA 0.570 5.056 4.460 0.044 0.000 0.324 461 C C 0.179 175.019 174.990 -0.251 0.000 1.284 461 C CA -0.891 58.021 59.018 -0.175 0.000 1.606 461 C CB 0.225 27.868 27.740 -0.161 0.000 2.251 461 C HN 0.752 nan 8.230 nan 0.000 0.502 462 I N 2.869 123.249 120.570 -0.318 0.000 2.385 462 I HA 0.252 4.449 4.170 0.044 0.000 0.294 462 I C -0.439 175.523 176.117 -0.260 0.000 0.988 462 I CA 0.212 61.237 61.300 -0.458 0.000 1.265 462 I CB 1.045 38.719 38.000 -0.543 0.000 1.388 462 I HN 0.580 nan 8.210 nan 0.000 0.480 463 D N 5.674 125.967 120.400 -0.177 0.000 2.198 463 D HA 0.518 5.185 4.640 0.044 0.000 0.245 463 D C -0.809 175.462 176.300 -0.047 0.000 1.079 463 D CA 0.026 53.969 54.000 -0.095 0.000 0.854 463 D CB 1.922 42.696 40.800 -0.044 0.000 1.148 463 D HN 0.038 nan 8.370 nan 0.000 0.456 464 V N 1.847 121.708 119.914 -0.090 0.000 2.760 464 V HA 0.261 4.407 4.120 0.044 0.000 0.309 464 V C -0.210 175.839 176.094 -0.076 0.000 1.077 464 V CA -1.139 61.119 62.300 -0.071 0.000 0.910 464 V CB 2.249 33.948 31.823 -0.206 0.000 1.008 464 V HN 0.393 nan 8.190 nan 0.000 0.424 465 D N 2.561 122.952 120.400 -0.015 0.000 2.414 465 D HA 0.003 4.670 4.640 0.044 0.000 0.242 465 D C 0.907 177.190 176.300 -0.028 0.000 1.129 465 D CA 0.183 54.176 54.000 -0.011 0.000 0.885 465 D CB 1.189 42.003 40.800 0.024 0.000 1.198 465 D HN 0.664 nan 8.370 nan 0.000 0.437 466 N N 1.729 120.413 118.700 -0.026 0.000 2.149 466 N HA -0.193 4.573 4.740 0.044 0.000 0.188 466 N C 1.198 176.722 175.510 0.023 0.000 1.019 466 N CA 1.324 54.363 53.050 -0.019 0.000 0.857 466 N CB 0.153 38.635 38.487 -0.009 0.000 0.997 466 N HN 0.419 nan 8.380 nan 0.000 0.426 467 E N -0.701 119.520 120.200 0.036 0.000 2.265 467 E HA -0.123 4.253 4.350 0.044 0.000 0.196 467 E C 0.337 176.979 176.600 0.070 0.000 0.996 467 E CA 0.834 57.270 56.400 0.060 0.000 0.832 467 E CB -0.005 29.727 29.700 0.052 0.000 0.756 467 E HN 0.482 nan 8.360 nan 0.000 0.491 468 D N 0.199 120.637 120.400 0.063 0.000 2.328 468 D HA 0.077 4.744 4.640 0.044 0.000 0.221 468 D C 0.654 177.021 176.300 0.112 0.000 1.072 468 D CA 0.262 54.309 54.000 0.078 0.000 0.850 468 D CB 0.275 41.145 40.800 0.116 0.000 0.922 468 D HN 0.121 nan 8.370 nan 0.000 0.516 469 L N -0.581 120.698 121.223 0.093 0.000 2.543 469 L HA 0.298 4.665 4.340 0.044 0.000 0.231 469 L C 0.277 177.158 176.870 0.018 0.000 1.194 469 L CA -0.791 54.133 54.840 0.139 0.000 0.823 469 L CB 0.213 42.336 42.059 0.105 0.000 1.374 469 L HN -0.223 nan 8.230 nan 0.000 0.507 470 F N 0.192 120.261 119.950 0.198 0.000 2.420 470 F HA 0.229 4.782 4.527 0.044 0.000 0.352 470 F C 0.072 175.949 175.800 0.129 0.000 1.108 470 F CA -0.085 58.001 58.000 0.143 0.000 1.162 470 F CB 0.520 39.569 39.000 0.080 0.000 1.118 470 F HN 0.095 nan 8.300 nan 0.000 0.510 471 F N 5.416 125.481 119.950 0.192 0.000 2.424 471 F HA 0.580 5.133 4.527 0.044 0.000 0.356 471 F C -0.564 175.309 175.800 0.123 0.000 1.110 471 F CA -0.484 57.586 58.000 0.117 0.000 1.161 471 F CB 0.198 39.236 39.000 0.063 0.000 1.115 471 F HN 0.247 nan 8.300 nan 0.000 0.507 472 I N 6.334 126.734 120.570 -0.283 0.000 2.468 472 I HA 0.381 4.578 4.170 0.044 0.000 0.285 472 I C -0.309 175.624 176.117 -0.307 0.000 1.039 472 I CA -0.859 60.378 61.300 -0.104 0.000 1.074 472 I CB 1.710 39.695 38.000 -0.026 0.000 1.228 472 I HN 0.713 nan 8.210 nan 0.000 0.436 473 A N 5.063 127.872 122.820 -0.018 0.000 2.477 473 A HA 0.133 4.479 4.320 0.044 0.000 0.246 473 A C 0.014 177.615 177.584 0.029 0.000 1.078 473 A CA -0.070 51.972 52.037 0.009 0.000 0.770 473 A CB 0.233 19.392 19.000 0.264 0.000 1.011 473 A HN 0.763 nan 8.150 nan 0.000 0.494 474 D N 0.984 121.334 120.400 -0.084 0.000 2.357 474 D HA 0.050 4.716 4.640 0.044 0.000 0.242 474 D C 1.013 177.337 176.300 0.041 0.000 1.153 474 D CA -0.083 53.897 54.000 -0.033 0.000 0.918 474 D CB 0.805 41.553 40.800 -0.087 0.000 1.181 474 D HN 0.599 nan 8.370 nan 0.000 0.435 475 K N 1.059 121.528 120.400 0.116 0.000 2.147 475 K HA -0.114 4.233 4.320 0.044 0.000 0.205 475 K C 1.278 177.948 176.600 0.117 0.000 1.049 475 K CA 0.958 57.364 56.287 0.199 0.000 0.936 475 K CB 0.140 32.723 32.500 0.138 0.000 0.722 475 K HN 0.358 nan 8.250 nan 0.000 0.446 476 N N 0.127 118.826 118.700 -0.002 0.000 2.571 476 N HA -0.045 4.721 4.740 0.044 0.000 0.189 476 N C 0.896 176.320 175.510 -0.145 0.000 1.154 476 N CA 0.512 53.537 53.050 -0.042 0.000 0.907 476 N CB 0.351 38.814 38.487 -0.039 0.000 0.977 476 N HN 0.069 nan 8.380 nan 0.000 0.449 477 S N 0.019 115.505 115.700 -0.358 0.000 2.489 477 S HA 0.103 4.600 4.470 0.044 0.000 0.228 477 S C 0.253 174.463 174.600 -0.650 0.000 0.995 477 S CA 0.407 58.233 58.200 -0.624 0.000 0.934 477 S CB 0.004 62.605 63.200 -1.000 0.000 0.771 477 S HN 0.208 nan 8.310 nan 0.000 0.522 478 F N 1.241 121.207 119.950 0.028 0.000 2.467 478 F HA 0.470 5.022 4.527 0.043 0.000 0.336 478 F C 0.572 176.379 175.800 0.012 0.000 1.123 478 F CA -1.006 57.008 58.000 0.024 0.000 0.964 478 F CB 1.128 40.143 39.000 0.025 0.000 1.136 478 F HN -0.188 nan 8.300 nan 0.000 0.447 479 S N 0.937 116.738 115.700 0.169 0.000 2.563 479 S HA -0.077 4.420 4.470 0.044 0.000 0.284 479 S C 0.618 175.264 174.600 0.077 0.000 1.331 479 S CA -0.087 58.168 58.200 0.091 0.000 1.047 479 S CB 0.367 63.608 63.200 0.069 0.000 0.859 479 S HN 0.752 nan 8.310 nan 0.000 0.514 480 D N 1.429 121.855 120.400 0.043 0.000 2.395 480 D HA 0.176 4.842 4.640 0.044 0.000 0.213 480 D C 0.703 177.004 176.300 0.002 0.000 1.110 480 D CA -0.048 53.965 54.000 0.022 0.000 0.835 480 D CB 0.046 40.857 40.800 0.019 0.000 0.965 480 D HN 0.506 nan 8.370 nan 0.000 0.505 481 D N -0.018 120.385 120.400 0.004 0.000 2.221 481 D HA -0.130 4.536 4.640 0.044 0.000 0.204 481 D C 2.002 178.287 176.300 -0.026 0.000 0.982 481 D CA 0.517 54.512 54.000 -0.008 0.000 0.857 481 D CB 0.033 40.831 40.800 -0.004 0.000 0.934 481 D HN 0.340 nan 8.370 nan 0.000 0.475 482 L N 0.634 121.834 121.223 -0.039 0.000 2.265 482 L HA -0.158 4.209 4.340 0.044 0.000 0.215 482 L C 2.259 179.086 176.870 -0.072 0.000 1.117 482 L CA 1.117 55.912 54.840 -0.074 0.000 0.782 482 L CB -0.323 41.671 42.059 -0.109 0.000 0.914 482 L HN 0.078 nan 8.230 nan 0.000 0.441 483 S N -1.622 114.051 115.700 -0.045 0.000 2.489 483 S HA -0.026 4.470 4.470 0.044 0.000 0.228 483 S C 0.938 175.533 174.600 -0.008 0.000 0.995 483 S CA 0.012 58.194 58.200 -0.029 0.000 0.934 483 S CB -0.160 63.027 63.200 -0.020 0.000 0.771 483 S HN 0.250 nan 8.310 nan 0.000 0.522 484 K N 2.075 122.469 120.400 -0.011 0.000 2.319 484 K HA 0.208 4.555 4.320 0.044 0.000 0.265 484 K C -0.320 176.287 176.600 0.011 0.000 1.000 484 K CA -0.392 55.892 56.287 -0.003 0.000 0.943 484 K CB 0.181 32.672 32.500 -0.015 0.000 0.950 484 K HN 0.234 nan 8.250 nan 0.000 0.485 485 N N 2.236 120.946 118.700 0.017 0.000 2.444 485 N HA 0.063 4.830 4.740 0.044 0.000 0.255 485 N C -0.420 175.069 175.510 -0.034 0.000 1.255 485 N CA 0.217 53.286 53.050 0.032 0.000 0.933 485 N CB 0.625 39.132 38.487 0.034 0.000 1.143 485 N HN 0.360 nan 8.380 nan 0.000 0.453 486 E N 1.137 121.282 120.200 -0.092 0.000 2.224 486 E HA 0.254 4.631 4.350 0.044 0.000 0.265 486 E C -0.381 176.075 176.600 -0.241 0.000 0.878 486 E CA -0.541 55.705 56.400 -0.257 0.000 0.759 486 E CB 2.116 31.473 29.700 -0.572 0.000 1.164 486 E HN 0.278 nan 8.360 nan 0.000 0.414 487 R N 2.333 122.732 120.500 -0.168 0.000 2.389 487 R HA 0.321 4.688 4.340 0.044 0.000 0.295 487 R C 0.011 176.218 176.300 -0.155 0.000 1.075 487 R CA -0.249 55.780 56.100 -0.118 0.000 1.005 487 R CB 0.637 30.896 30.300 -0.068 0.000 0.987 487 R HN 0.333 nan 8.270 nan 0.000 0.452 488 I N 3.427 123.928 120.570 -0.115 0.000 2.382 488 I HA 0.289 4.486 4.170 0.044 0.000 0.286 488 I C 0.165 176.290 176.117 0.012 0.000 1.002 488 I CA -0.313 60.934 61.300 -0.089 0.000 1.135 488 I CB 1.400 39.350 38.000 -0.084 0.000 1.288 488 I HN 0.588 nan 8.210 nan 0.000 0.448 489 E N 3.751 123.976 120.200 0.042 0.000 2.299 489 E HA 0.250 4.627 4.350 0.044 0.000 0.260 489 E C 0.213 176.896 176.600 0.138 0.000 0.944 489 E CA -0.646 55.863 56.400 0.181 0.000 0.815 489 E CB 1.719 31.500 29.700 0.136 0.000 1.252 489 E HN 0.556 nan 8.360 nan 0.000 0.418 490 Y N 0.933 121.299 120.300 0.111 0.000 2.384 490 Y HA -0.138 4.437 4.550 0.041 0.000 0.289 490 Y C 1.018 176.898 175.900 -0.034 0.000 1.152 490 Y CA 1.475 59.547 58.100 -0.047 0.000 1.258 490 Y CB -0.141 38.139 38.460 -0.299 0.000 0.979 490 Y HN 0.381 nan 8.280 nan 0.000 0.549 491 N N -0.578 117.651 118.700 -0.785 0.000 2.235 491 N HA 0.074 4.841 4.740 0.044 0.000 0.231 491 N C -0.703 174.630 175.510 -0.295 0.000 1.177 491 N CA -0.097 52.577 53.050 -0.628 0.000 0.874 491 N CB -0.504 37.430 38.487 -0.921 0.000 1.097 491 N HN 0.102 nan 8.380 nan 0.000 0.518 492 T N 1.980 116.420 114.554 -0.191 0.000 2.901 492 T HA 0.158 4.534 4.350 0.044 0.000 0.301 492 T C 0.164 174.814 174.700 -0.085 0.000 1.012 492 T CA -0.004 62.026 62.100 -0.118 0.000 1.135 492 T CB 0.646 69.459 68.868 -0.092 0.000 0.936 492 T HN 0.415 nan 8.240 nan 0.000 0.539 493 Q N 1.188 120.946 119.800 -0.071 0.000 2.458 493 Q HA 0.672 5.039 4.340 0.044 0.000 0.282 493 Q C -0.992 174.985 176.000 -0.039 0.000 1.106 493 Q CA -1.087 54.693 55.803 -0.039 0.000 0.814 493 Q CB 1.500 30.221 28.738 -0.028 0.000 1.425 493 Q HN 0.382 nan 8.270 nan 0.000 0.437 494 S N 1.395 117.088 115.700 -0.012 0.000 2.565 494 S HA 0.301 4.797 4.470 0.044 0.000 0.274 494 S C -0.589 173.957 174.600 -0.091 0.000 1.309 494 S CA -0.654 57.507 58.200 -0.065 0.000 1.043 494 S CB 0.166 63.366 63.200 -0.001 0.000 0.939 494 S HN 0.487 nan 8.310 nan 0.000 0.504 495 N N 2.644 121.213 118.700 -0.220 0.000 2.479 495 N HA 0.318 5.084 4.740 0.044 0.000 0.261 495 N C -1.624 173.710 175.510 -0.293 0.000 0.979 495 N CA -0.217 52.740 53.050 -0.155 0.000 0.930 495 N CB 0.960 39.385 38.487 -0.103 0.000 1.172 495 N HN 0.487 nan 8.380 nan 0.000 0.499 496 Y N 0.935 121.262 120.300 0.046 0.000 2.364 496 Y HA 0.524 5.102 4.550 0.047 0.000 0.340 496 Y C 0.317 176.245 175.900 0.048 0.000 0.975 496 Y CA -0.842 57.290 58.100 0.052 0.000 1.089 496 Y CB 2.027 40.517 38.460 0.050 0.000 1.192 496 Y HN 0.309 nan 8.280 nan 0.000 0.454 497 I N 2.964 123.657 120.570 0.205 0.000 2.428 497 I HA 0.189 4.386 4.170 0.044 0.000 0.279 497 I C -0.274 175.925 176.117 0.137 0.000 1.040 497 I CA -0.493 60.893 61.300 0.142 0.000 1.171 497 I CB 1.062 39.123 38.000 0.101 0.000 1.312 497 I HN 0.593 nan 8.210 nan 0.000 0.470 498 E N 5.095 125.364 120.200 0.115 0.000 2.351 498 E HA 0.052 4.428 4.350 0.044 0.000 0.266 498 E C -0.205 176.444 176.600 0.082 0.000 1.031 498 E CA -0.274 56.169 56.400 0.072 0.000 0.911 498 E CB 0.585 30.309 29.700 0.040 0.000 0.986 498 E HN 0.412 nan 8.360 nan 0.000 0.446 499 N N 4.430 123.173 118.700 0.072 0.000 3.178 499 N HA 0.114 4.880 4.740 0.044 0.000 0.300 499 N C -1.372 174.181 175.510 0.071 0.000 1.242 499 N CA 0.141 53.239 53.050 0.080 0.000 1.192 499 N CB 0.172 38.713 38.487 0.091 0.000 1.463 499 N HN 0.432 nan 8.380 nan 0.000 0.539 500 D N -0.207 120.248 120.400 0.092 0.000 2.722 500 D HA 0.374 5.041 4.640 0.044 0.000 0.231 500 D C -1.960 174.450 176.300 0.183 0.000 1.218 500 D CA -0.565 53.494 54.000 0.098 0.000 0.753 500 D CB 0.735 41.557 40.800 0.036 0.000 1.471 500 D HN -0.020 nan 8.370 nan 0.000 0.455 501 F N 2.853 122.804 119.950 0.002 0.000 2.607 501 F HA 0.511 5.064 4.527 0.044 0.000 0.322 501 F C -2.236 173.564 175.800 -0.000 0.000 1.176 501 F CA -1.544 56.458 58.000 0.002 0.000 0.977 501 F CB 1.938 40.941 39.000 0.005 0.000 1.242 501 F HN 0.093 nan 8.300 nan 0.000 0.465 502 P HA 0.101 nan 4.420 nan 0.000 0.265 502 P C 0.799 178.033 177.300 -0.110 0.000 1.222 502 P CA 0.172 63.121 63.100 -0.251 0.000 0.767 502 P CB 1.118 32.615 31.700 -0.338 0.000 0.801 503 I N 3.731 124.311 120.570 0.016 0.000 2.493 503 I HA -0.230 3.967 4.170 0.044 0.000 0.254 503 I C 2.030 178.176 176.117 0.049 0.000 1.160 503 I CA 1.216 62.563 61.300 0.078 0.000 1.445 503 I CB -0.382 37.655 38.000 0.060 0.000 1.086 503 I HN 0.364 nan 8.210 nan 0.000 0.433 504 N N 0.071 118.771 118.700 0.001 0.000 2.331 504 N HA -0.212 4.554 4.740 0.044 0.000 0.180 504 N C 1.555 177.065 175.510 -0.000 0.000 1.019 504 N CA 1.366 54.415 53.050 -0.002 0.000 0.881 504 N CB -0.475 38.000 38.487 -0.019 0.000 0.972 504 N HN 0.488 nan 8.380 nan 0.000 0.435 505 E N 0.156 120.339 120.200 -0.028 0.000 2.112 505 E HA -0.036 4.340 4.350 0.044 0.000 0.190 505 E C 1.929 178.591 176.600 0.104 0.000 0.979 505 E CA 0.315 56.707 56.400 -0.013 0.000 0.814 505 E CB -0.065 29.552 29.700 -0.139 0.000 0.762 505 E HN 0.171 nan 8.360 nan 0.000 0.460 506 L N 1.294 122.644 121.223 0.211 0.000 2.079 506 L HA -0.176 4.190 4.340 0.044 0.000 0.210 506 L C 1.877 178.824 176.870 0.128 0.000 1.081 506 L CA 1.630 56.635 54.840 0.276 0.000 0.752 506 L CB -0.295 41.957 42.059 0.322 0.000 0.896 506 L HN 0.116 nan 8.230 nan 0.000 0.433 507 I N -1.013 119.610 120.570 0.088 0.000 2.226 507 I HA -0.294 3.903 4.170 0.044 0.000 0.245 507 I C 2.159 178.303 176.117 0.045 0.000 1.100 507 I CA 1.341 62.673 61.300 0.053 0.000 1.374 507 I CB -0.302 37.721 38.000 0.038 0.000 1.057 507 I HN 0.231 nan 8.210 nan 0.000 0.413 508 L N -0.223 121.027 121.223 0.045 0.000 2.509 508 L HA 0.026 4.393 4.340 0.044 0.000 0.222 508 L C 0.487 177.382 176.870 0.041 0.000 1.123 508 L CA -0.031 54.829 54.840 0.034 0.000 0.856 508 L CB -0.329 41.743 42.059 0.023 0.000 0.985 508 L HN 0.128 nan 8.230 nan 0.000 0.456 509 D N -0.026 120.411 120.400 0.063 0.000 2.382 509 D HA -0.021 4.646 4.640 0.044 0.000 0.259 509 D C 1.169 177.497 176.300 0.047 0.000 1.224 509 D CA 0.301 54.342 54.000 0.069 0.000 0.894 509 D CB 1.209 42.079 40.800 0.116 0.000 1.127 509 D HN -0.029 nan 8.370 nan 0.000 0.487 510 T N 2.148 116.724 114.554 0.036 0.000 2.951 510 T HA -0.112 4.265 4.350 0.044 0.000 0.268 510 T C 0.865 175.579 174.700 0.023 0.000 1.073 510 T CA 0.578 62.693 62.100 0.025 0.000 1.134 510 T CB 0.002 68.883 68.868 0.020 0.000 0.884 510 T HN 0.415 nan 8.240 nan 0.000 0.479 511 D N 0.972 121.389 120.400 0.028 0.000 2.392 511 D HA 0.068 4.735 4.640 0.044 0.000 0.228 511 D C 1.160 177.468 176.300 0.013 0.000 1.003 511 D CA 0.508 54.521 54.000 0.022 0.000 0.917 511 D CB 0.011 40.828 40.800 0.029 0.000 0.890 511 D HN 0.397 nan 8.370 nan 0.000 0.532 512 L N -0.376 120.855 121.223 0.013 0.000 2.966 512 L HA 0.281 4.648 4.340 0.044 0.000 0.262 512 L C 0.511 177.382 176.870 0.002 0.000 1.165 512 L CA -0.114 54.726 54.840 0.001 0.000 0.978 512 L CB 0.773 42.830 42.059 -0.004 0.000 1.337 512 L HN -0.175 nan 8.230 nan 0.000 0.563 513 I N -0.201 120.374 120.570 0.008 0.000 2.474 513 I HA 0.069 4.265 4.170 0.044 0.000 0.287 513 I C 0.903 177.022 176.117 0.004 0.000 1.048 513 I CA 0.026 61.329 61.300 0.007 0.000 1.383 513 I CB 1.470 39.475 38.000 0.010 0.000 1.412 513 I HN -0.063 nan 8.210 nan 0.000 0.531 514 S N 4.404 120.106 115.700 0.002 0.000 2.488 514 S HA 0.122 4.619 4.470 0.044 0.000 0.278 514 S C 0.806 175.407 174.600 0.002 0.000 1.259 514 S CA -0.191 58.010 58.200 0.001 0.000 1.061 514 S CB 0.192 63.392 63.200 -0.000 0.000 0.910 514 S HN 0.573 nan 8.310 nan 0.000 0.491 515 K N 3.797 124.198 120.400 0.002 0.000 2.353 515 K HA 0.312 4.659 4.320 0.044 0.000 0.195 515 K C -0.142 176.459 176.600 0.002 0.000 1.031 515 K CA 0.228 56.516 56.287 0.003 0.000 1.079 515 K CB 0.376 32.878 32.500 0.003 0.000 0.857 515 K HN 0.491 nan 8.250 nan 0.000 0.535 516 I N 1.346 121.917 120.570 0.001 0.000 2.474 516 I HA 0.188 4.385 4.170 0.044 0.000 0.294 516 I C 0.047 176.165 176.117 0.000 0.000 1.005 516 I CA -1.159 60.142 61.300 0.001 0.000 1.113 516 I CB 1.607 39.607 38.000 -0.000 0.000 1.289 516 I HN 0.011 nan 8.210 nan 0.000 0.436 517 E N 3.845 124.046 120.200 0.001 0.000 2.442 517 E HA 0.044 4.421 4.350 0.044 0.000 0.262 517 E C -0.798 175.802 176.600 0.000 0.000 1.004 517 E CA -0.212 56.188 56.400 0.001 0.000 0.928 517 E CB 0.606 30.306 29.700 0.001 0.000 0.937 517 E HN 0.413 nan 8.360 nan 0.000 0.446 518 L N 6.584 127.808 121.223 0.000 0.000 2.462 518 L HA 0.300 4.667 4.340 0.044 0.000 0.272 518 L C -2.101 174.769 176.870 -0.000 0.000 1.166 518 L CA -1.109 53.731 54.840 -0.000 0.000 0.880 518 L CB 0.099 42.158 42.059 0.000 0.000 1.142 518 L HN 0.629 nan 8.230 nan 0.000 0.473 519 P HA 0.206 nan 4.420 nan 0.000 0.272 519 P C -1.058 176.242 177.300 -0.000 0.000 1.240 519 P CA -0.494 62.606 63.100 -0.001 0.000 0.791 519 P CB 0.392 32.091 31.700 -0.001 0.000 0.978 520 S N -0.385 115.315 115.700 -0.000 0.000 2.572 520 S HA 0.023 4.519 4.470 0.044 0.000 0.279 520 S C 1.054 175.654 174.600 0.001 0.000 1.341 520 S CA -0.226 57.975 58.200 0.001 0.000 1.043 520 S CB 0.370 63.570 63.200 0.001 0.000 0.887 520 S HN 0.617 nan 8.310 nan 0.000 0.516 521 E N 1.740 121.941 120.200 0.002 0.000 2.358 521 E HA -0.078 4.299 4.350 0.044 0.000 0.195 521 E C -0.281 176.321 176.600 0.002 0.000 1.010 521 E CA 0.029 56.430 56.400 0.002 0.000 0.856 521 E CB -0.293 29.409 29.700 0.004 0.000 0.795 521 E HN 0.582 nan 8.360 nan 0.000 0.504 522 N N 1.694 120.395 118.700 0.002 0.000 2.468 522 N HA 0.066 4.832 4.740 0.044 0.000 0.265 522 N C -0.409 175.102 175.510 0.000 0.000 1.199 522 N CA 0.547 53.599 53.050 0.002 0.000 0.928 522 N CB 1.574 40.063 38.487 0.002 0.000 1.059 522 N HN 0.126 nan 8.380 nan 0.000 0.467 523 T N 0.061 114.615 114.554 -0.000 0.000 2.681 523 T HA 0.178 4.555 4.350 0.044 0.000 0.296 523 T C -1.158 173.539 174.700 -0.005 0.000 1.157 523 T CA -0.667 61.431 62.100 -0.004 0.000 1.025 523 T CB 0.953 69.817 68.868 -0.007 0.000 1.441 523 T HN 0.241 nan 8.240 nan 0.000 0.504 524 E N 1.567 121.761 120.200 -0.010 0.000 2.390 524 E HA 0.321 4.697 4.350 0.044 0.000 0.261 524 E C 0.009 176.599 176.600 -0.017 0.000 1.076 524 E CA 0.021 56.413 56.400 -0.013 0.000 0.905 524 E CB 0.868 30.556 29.700 -0.020 0.000 0.984 524 E HN 0.562 nan 8.360 nan 0.000 0.427 525 S N 1.152 116.845 115.700 -0.013 0.000 2.579 525 S HA 0.059 4.556 4.470 0.044 0.000 0.275 525 S C 0.227 174.795 174.600 -0.055 0.000 1.345 525 S CA -0.547 57.647 58.200 -0.010 0.000 1.031 525 S CB 0.344 63.552 63.200 0.012 0.000 0.892 525 S HN 0.320 nan 8.310 nan 0.000 0.529 526 L N 3.079 124.258 121.223 -0.073 0.000 2.319 526 L HA 0.354 4.720 4.340 0.044 0.000 0.280 526 L C 1.184 177.778 176.870 -0.461 0.000 1.099 526 L CA 0.583 55.290 54.840 -0.221 0.000 0.828 526 L CB 0.748 42.699 42.059 -0.180 0.000 1.150 526 L HN 0.892 nan 8.230 nan 0.000 0.442 527 T N -0.895 113.344 114.554 -0.525 0.000 2.964 527 T HA 0.186 4.563 4.350 0.044 0.000 0.249 527 T C 0.392 174.663 174.700 -0.716 0.000 1.000 527 T CA -0.056 61.707 62.100 -0.562 0.000 0.992 527 T CB -0.143 68.600 68.868 -0.208 0.000 1.087 527 T HN 0.479 nan 8.240 nan 0.000 0.489 528 D N 1.017 121.093 120.400 -0.540 0.000 2.422 528 D HA 0.302 4.969 4.640 0.044 0.000 0.227 528 D C -0.583 175.497 176.300 -0.367 0.000 1.190 528 D CA -1.071 52.728 54.000 -0.334 0.000 0.905 528 D CB -0.142 40.555 40.800 -0.172 0.000 1.034 528 D HN 0.328 nan 8.370 nan 0.000 0.507 529 F N 1.715 121.664 119.950 -0.002 0.000 2.664 529 F HA 0.145 4.699 4.527 0.044 0.000 0.301 529 F C 1.160 176.957 175.800 -0.003 0.000 1.126 529 F CA -0.749 57.249 58.000 -0.002 0.000 1.373 529 F CB -0.252 38.747 39.000 -0.002 0.000 1.042 529 F HN 0.188 nan 8.300 nan 0.000 0.535 530 N N 1.781 120.541 118.700 0.100 0.000 2.440 530 N HA 0.186 4.953 4.740 0.044 0.000 0.265 530 N C -0.865 174.677 175.510 0.054 0.000 1.239 530 N CA 0.465 53.553 53.050 0.064 0.000 0.909 530 N CB 0.667 39.169 38.487 0.026 0.000 1.066 530 N HN 0.051 nan 8.380 nan 0.000 0.474 531 V N 2.827 122.772 119.914 0.050 0.000 3.167 531 V HA 0.244 4.390 4.120 0.044 0.000 0.293 531 V C -1.777 174.329 176.094 0.020 0.000 1.379 531 V CA -0.968 61.354 62.300 0.037 0.000 1.019 531 V CB 2.229 34.084 31.823 0.055 0.000 1.115 531 V HN 0.624 nan 8.190 nan 0.000 0.442 532 D N 3.702 124.107 120.400 0.008 0.000 2.359 532 D HA 0.433 5.099 4.640 0.044 0.000 0.230 532 D C -0.336 175.955 176.300 -0.015 0.000 1.118 532 D CA 0.150 54.146 54.000 -0.008 0.000 0.844 532 D CB 1.759 42.550 40.800 -0.014 0.000 1.059 532 D HN 0.322 nan 8.370 nan 0.000 0.493 533 V N 4.595 124.494 119.914 -0.024 0.000 2.364 533 V HA 0.272 4.419 4.120 0.044 0.000 0.272 533 V C -1.794 174.245 176.094 -0.091 0.000 1.036 533 V CA -1.430 60.849 62.300 -0.036 0.000 0.880 533 V CB 0.814 32.625 31.823 -0.020 0.000 0.991 533 V HN 0.380 nan 8.190 nan 0.000 0.460 534 P HA 0.281 nan 4.420 nan 0.000 0.271 534 P C -0.764 176.260 177.300 -0.460 0.000 1.216 534 P CA -0.150 62.764 63.100 -0.310 0.000 0.776 534 P CB 0.666 32.138 31.700 -0.380 0.000 0.881 535 V N 3.689 123.335 119.914 -0.447 0.000 2.398 535 V HA 0.293 4.440 4.120 0.044 0.000 0.286 535 V C -0.671 175.167 176.094 -0.427 0.000 1.026 535 V CA -0.516 61.580 62.300 -0.341 0.000 0.868 535 V CB 0.531 32.263 31.823 -0.152 0.000 0.982 535 V HN 0.409 nan 8.190 nan 0.000 0.443 536 Y N 3.316 123.615 120.300 -0.002 0.000 2.328 536 Y HA 0.583 5.160 4.550 0.044 0.000 0.337 536 Y C 0.495 176.393 175.900 -0.003 0.000 0.966 536 Y CA -0.741 57.358 58.100 -0.002 0.000 1.136 536 Y CB 1.389 39.847 38.460 -0.002 0.000 1.170 536 Y HN 0.758 nan 8.280 nan 0.000 0.470 537 E N 2.004 122.282 120.200 0.130 0.000 2.277 537 E HA 0.543 4.919 4.350 0.044 0.000 0.266 537 E C -1.381 175.260 176.600 0.068 0.000 0.901 537 E CA -1.360 55.087 56.400 0.077 0.000 0.782 537 E CB 1.996 31.720 29.700 0.039 0.000 1.228 537 E HN 0.404 nan 8.360 nan 0.000 0.424 538 K N 1.304 121.731 120.400 0.045 0.000 2.154 538 K HA 0.127 4.474 4.320 0.044 0.000 0.264 538 K C -0.237 176.376 176.600 0.022 0.000 1.008 538 K CA -0.336 55.970 56.287 0.031 0.000 0.937 538 K CB 0.950 33.462 32.500 0.019 0.000 1.002 538 K HN 0.590 nan 8.250 nan 0.000 0.469 539 Q N 0.992 120.802 119.800 0.017 0.000 2.387 539 Q HA 0.513 4.879 4.340 0.044 0.000 0.273 539 Q C -2.597 173.405 176.000 0.004 0.000 1.089 539 Q CA -2.292 53.517 55.803 0.010 0.000 0.824 539 Q CB 0.566 29.309 28.738 0.010 0.000 1.367 539 Q HN 0.243 nan 8.270 nan 0.000 0.443 540 P HA 0.065 nan 4.420 nan 0.000 0.265 540 P C -0.364 176.931 177.300 -0.009 0.000 1.193 540 P CA -0.016 63.081 63.100 -0.005 0.000 0.765 540 P CB 0.729 32.425 31.700 -0.007 0.000 0.823 541 A N 3.048 125.862 122.820 -0.011 0.000 2.235 541 A HA 0.125 4.472 4.320 0.044 0.000 0.208 541 A C 0.692 178.262 177.584 -0.024 0.000 1.172 541 A CA 0.420 52.448 52.037 -0.014 0.000 0.786 541 A CB -0.656 18.337 19.000 -0.011 0.000 0.804 541 A HN 0.553 nan 8.150 nan 0.000 0.479 542 I N -0.503 120.050 120.570 -0.027 0.000 2.465 542 I HA 0.342 4.539 4.170 0.044 0.000 0.291 542 I C -0.229 175.861 176.117 -0.045 0.000 1.014 542 I CA -0.528 60.747 61.300 -0.040 0.000 1.093 542 I CB 2.101 40.077 38.000 -0.040 0.000 1.267 542 I HN -0.038 nan 8.210 nan 0.000 0.431 543 K N 6.134 126.496 120.400 -0.064 0.000 2.463 543 K HA 0.421 4.767 4.320 0.044 0.000 0.255 543 K C -1.063 175.470 176.600 -0.111 0.000 0.942 543 K CA -0.778 55.468 56.287 -0.069 0.000 0.814 543 K CB 1.687 34.150 32.500 -0.062 0.000 1.122 543 K HN 0.502 nan 8.250 nan 0.000 0.425 544 K N 5.497 125.829 120.400 -0.114 0.000 2.227 544 K HA 0.341 4.688 4.320 0.044 0.000 0.280 544 K C -0.289 176.150 176.600 -0.268 0.000 1.041 544 K CA -0.486 55.669 56.287 -0.220 0.000 0.905 544 K CB 0.534 32.934 32.500 -0.168 0.000 1.068 544 K HN 0.587 nan 8.250 nan 0.000 0.470 545 I N -0.283 120.026 120.570 -0.435 0.000 3.042 545 I HA 0.595 4.791 4.170 0.044 0.000 0.310 545 I C -1.303 174.447 176.117 -0.613 0.000 1.117 545 I CA -1.134 59.962 61.300 -0.340 0.000 1.003 545 I CB 1.712 39.619 38.000 -0.155 0.000 1.228 545 I HN 0.318 nan 8.210 nan 0.000 0.443 546 F N 1.261 121.194 119.950 -0.028 0.000 2.539 546 F HA 0.704 5.258 4.527 0.044 0.000 0.328 546 F C 0.097 175.893 175.800 -0.006 0.000 1.148 546 F CA -0.533 57.456 58.000 -0.018 0.000 0.940 546 F CB 2.207 41.198 39.000 -0.016 0.000 1.194 546 F HN 0.642 nan 8.300 nan 0.000 0.438 547 T N 1.152 115.788 114.554 0.137 0.000 2.923 547 T HA 0.262 4.639 4.350 0.044 0.000 0.311 547 T C -0.397 174.362 174.700 0.099 0.000 1.183 547 T CA -0.585 61.578 62.100 0.105 0.000 1.020 547 T CB 1.463 70.378 68.868 0.080 0.000 1.165 547 T HN 0.596 nan 8.240 nan 0.000 0.482 548 D N 1.732 122.187 120.400 0.092 0.000 2.349 548 D HA 0.120 4.787 4.640 0.044 0.000 0.214 548 D C 0.278 176.638 176.300 0.100 0.000 1.063 548 D CA 0.090 54.143 54.000 0.088 0.000 0.847 548 D CB 0.646 41.491 40.800 0.074 0.000 0.933 548 D HN 0.498 nan 8.370 nan 0.000 0.513 549 E N 1.162 121.424 120.200 0.104 0.000 2.373 549 E HA 0.158 4.534 4.350 0.044 0.000 0.263 549 E C -0.020 176.672 176.600 0.154 0.000 1.073 549 E CA 0.010 56.477 56.400 0.112 0.000 0.894 549 E CB 0.742 30.503 29.700 0.102 0.000 1.008 549 E HN -0.051 nan 8.360 nan 0.000 0.420 550 N N 1.191 119.982 118.700 0.153 0.000 2.844 550 N HA 0.096 4.863 4.740 0.044 0.000 0.268 550 N C -0.276 175.312 175.510 0.130 0.000 1.574 550 N CA -0.150 53.032 53.050 0.220 0.000 0.838 550 N CB 1.230 39.883 38.487 0.276 0.000 1.177 550 N HN 0.274 nan 8.380 nan 0.000 0.495 551 T N -0.483 114.147 114.554 0.126 0.000 2.867 551 T HA 0.329 4.705 4.350 0.044 0.000 0.286 551 T C 2.141 176.810 174.700 -0.051 0.000 1.022 551 T CA -0.637 61.457 62.100 -0.009 0.000 0.933 551 T CB 0.473 69.361 68.868 0.032 0.000 1.280 551 T HN 0.318 nan 8.240 nan 0.000 0.566 552 I N -0.584 119.826 120.570 -0.267 0.000 2.147 552 I HA -0.242 3.955 4.170 0.044 0.000 0.245 552 I C 1.922 177.955 176.117 -0.141 0.000 1.059 552 I CA 2.126 63.248 61.300 -0.297 0.000 1.320 552 I CB -1.004 36.713 38.000 -0.471 0.000 1.021 552 I HN 0.579 nan 8.210 nan 0.000 0.415 553 F N 1.142 121.188 119.950 0.160 0.000 2.102 553 F HA -0.177 4.376 4.527 0.044 0.000 0.298 553 F C 2.754 178.684 175.800 0.216 0.000 1.105 553 F CA 1.466 59.560 58.000 0.158 0.000 1.239 553 F CB -0.913 38.147 39.000 0.099 0.000 0.991 553 F HN 0.048 nan 8.300 nan 0.000 0.474 554 Q N -0.845 119.203 119.800 0.414 0.000 2.224 554 Q HA -0.142 4.225 4.340 0.044 0.000 0.203 554 Q C 1.819 178.110 176.000 0.486 0.000 0.970 554 Q CA 1.227 57.274 55.803 0.406 0.000 0.865 554 Q CB -0.566 28.422 28.738 0.417 0.000 0.922 554 Q HN 0.477 nan 8.270 nan 0.000 0.445 555 Y N -0.491 119.942 120.300 0.221 0.000 2.395 555 Y HA -0.003 4.574 4.550 0.045 0.000 0.293 555 Y C 1.574 177.615 175.900 0.236 0.000 1.123 555 Y CA 0.679 58.871 58.100 0.153 0.000 1.227 555 Y CB 0.224 38.593 38.460 -0.151 0.000 1.012 555 Y HN 0.069 nan 8.280 nan 0.000 0.552 556 L N -2.251 119.187 121.223 0.358 0.000 2.162 556 L HA -0.180 4.186 4.340 0.044 0.000 0.205 556 L C 2.000 178.983 176.870 0.189 0.000 1.086 556 L CA 0.850 55.893 54.840 0.338 0.000 0.778 556 L CB -0.485 41.799 42.059 0.375 0.000 0.928 556 L HN 0.174 nan 8.230 nan 0.000 0.446 557 Y N 0.839 121.199 120.300 0.099 0.000 2.274 557 Y HA -0.281 4.295 4.550 0.044 0.000 0.290 557 Y C 2.835 178.716 175.900 -0.032 0.000 1.145 557 Y CA 1.525 59.621 58.100 -0.007 0.000 1.203 557 Y CB -0.095 38.390 38.460 0.042 0.000 0.984 557 Y HN 0.254 nan 8.280 nan 0.000 0.533 558 S N -0.701 115.085 115.700 0.142 0.000 2.507 558 S HA -0.179 4.318 4.470 0.044 0.000 0.235 558 S C 1.328 175.977 174.600 0.082 0.000 0.988 558 S CA 1.134 59.366 58.200 0.052 0.000 0.944 558 S CB -0.386 62.828 63.200 0.022 0.000 0.762 558 S HN 0.682 nan 8.310 nan 0.000 0.526 559 Q N 1.466 121.296 119.800 0.050 0.000 2.280 559 Q HA 0.164 4.531 4.340 0.044 0.000 0.201 559 Q C 0.484 176.389 176.000 -0.159 0.000 0.890 559 Q CA 0.372 56.217 55.803 0.069 0.000 0.947 559 Q CB 0.654 29.542 28.738 0.250 0.000 1.081 559 Q HN 0.783 nan 8.270 nan 0.000 0.502 560 T N -1.613 112.728 114.554 -0.356 0.000 2.949 560 T HA 0.682 5.059 4.350 0.044 0.000 0.287 560 T C -0.486 174.081 174.700 -0.222 0.000 1.034 560 T CA -0.847 60.967 62.100 -0.476 0.000 1.018 560 T CB 1.295 69.706 68.868 -0.762 0.000 1.135 560 T HN 0.147 nan 8.240 nan 0.000 0.532 561 F N -1.620 118.184 119.950 -0.244 0.000 2.619 561 F HA 0.802 5.356 4.527 0.044 0.000 0.308 561 F C -3.114 172.613 175.800 -0.122 0.000 1.097 561 F CA -2.534 55.367 58.000 -0.165 0.000 0.953 561 F CB -0.360 38.582 39.000 -0.096 0.000 1.287 561 F HN 0.456 nan 8.300 nan 0.000 0.446 562 P HA 0.342 nan 4.420 nan 0.000 0.272 562 P C 0.716 178.101 177.300 0.142 0.000 1.240 562 P CA -0.616 62.506 63.100 0.037 0.000 0.791 562 P CB 1.033 32.764 31.700 0.052 0.000 0.978 563 L N 0.132 121.399 121.223 0.073 0.000 2.141 563 L HA -0.138 4.228 4.340 0.044 0.000 0.209 563 L C 1.518 178.459 176.870 0.118 0.000 1.094 563 L CA 1.330 56.234 54.840 0.108 0.000 0.763 563 L CB -0.562 41.528 42.059 0.053 0.000 0.908 563 L HN 0.351 nan 8.230 nan 0.000 0.437 564 D N 0.361 120.812 120.400 0.085 0.000 2.178 564 D HA -0.079 4.587 4.640 0.044 0.000 0.201 564 D C 0.966 177.304 176.300 0.062 0.000 0.980 564 D CA 0.861 54.900 54.000 0.064 0.000 0.842 564 D CB -0.013 40.815 40.800 0.047 0.000 0.948 564 D HN 0.126 nan 8.370 nan 0.000 0.472 565 I N 1.338 121.953 120.570 0.075 0.000 2.471 565 I HA 0.076 4.273 4.170 0.044 0.000 0.286 565 I C 1.513 177.613 176.117 -0.028 0.000 1.079 565 I CA 0.344 61.656 61.300 0.019 0.000 1.398 565 I CB 0.874 38.885 38.000 0.018 0.000 1.403 565 I HN -0.129 nan 8.210 nan 0.000 0.530 566 R N 2.423 122.874 120.500 -0.082 0.000 2.102 566 R HA 0.042 4.408 4.340 0.044 0.000 0.208 566 R C 0.006 176.054 176.300 -0.420 0.000 1.131 566 R CA 0.154 56.195 56.100 -0.098 0.000 1.054 566 R CB 0.109 30.455 30.300 0.078 0.000 0.954 566 R HN 0.539 nan 8.270 nan 0.000 0.465 567 D N 1.832 121.848 120.400 -0.640 0.000 2.411 567 D HA 0.168 4.835 4.640 0.044 0.000 0.225 567 D C -0.618 175.373 176.300 -0.515 0.000 1.156 567 D CA -0.260 53.138 54.000 -1.004 0.000 0.874 567 D CB 0.290 40.528 40.800 -0.936 0.000 1.034 567 D HN 0.136 nan 8.370 nan 0.000 0.502 568 I N 0.104 120.404 120.570 -0.450 0.000 2.693 568 I HA 0.706 4.903 4.170 0.044 0.000 0.303 568 I C -0.566 175.422 176.117 -0.215 0.000 1.025 568 I CA -0.962 60.155 61.300 -0.304 0.000 1.086 568 I CB 2.264 40.043 38.000 -0.368 0.000 1.268 568 I HN 0.210 nan 8.210 nan 0.000 0.440 569 S N 4.723 120.334 115.700 -0.149 0.000 2.547 569 S HA 0.630 5.127 4.470 0.044 0.000 0.281 569 S C -0.718 173.846 174.600 -0.061 0.000 1.118 569 S CA -0.904 57.237 58.200 -0.097 0.000 0.947 569 S CB 1.667 64.809 63.200 -0.098 0.000 1.053 569 S HN 0.535 nan 8.310 nan 0.000 0.482 570 L N 2.425 123.624 121.223 -0.040 0.000 2.439 570 L HA 0.634 5.000 4.340 0.044 0.000 0.269 570 L C 0.863 177.721 176.870 -0.019 0.000 1.179 570 L CA 0.759 55.587 54.840 -0.019 0.000 0.828 570 L CB 0.925 42.979 42.059 -0.009 0.000 1.106 570 L HN 1.079 nan 8.230 nan 0.000 0.467 571 T N -0.337 114.213 114.554 -0.006 0.000 2.883 571 T HA 0.380 4.757 4.350 0.044 0.000 0.301 571 T C 0.683 175.388 174.700 0.009 0.000 1.158 571 T CA 0.124 62.235 62.100 0.019 0.000 1.007 571 T CB 1.366 70.266 68.868 0.053 0.000 1.186 571 T HN 0.681 nan 8.240 nan 0.000 0.499 572 S N 1.256 116.989 115.700 0.056 0.000 2.503 572 S HA 0.211 4.708 4.470 0.044 0.000 0.217 572 S C 0.997 175.790 174.600 0.323 0.000 0.999 572 S CA -0.032 58.223 58.200 0.092 0.000 0.914 572 S CB 0.082 63.336 63.200 0.089 0.000 0.782 572 S HN 0.544 nan 8.310 nan 0.000 0.520 573 S N 1.212 117.076 115.700 0.273 0.000 2.448 573 S HA 0.371 4.868 4.470 0.044 0.000 0.279 573 S C 0.379 175.174 174.600 0.326 0.000 1.195 573 S CA -0.818 57.550 58.200 0.280 0.000 1.051 573 S CB -0.153 63.148 63.200 0.169 0.000 0.948 573 S HN 0.409 nan 8.310 nan 0.000 0.493 574 F N 4.969 124.985 119.950 0.110 0.000 2.146 574 F HA -0.064 4.490 4.527 0.044 0.000 0.298 574 F C 1.748 177.479 175.800 -0.115 0.000 1.096 574 F CA 1.769 59.638 58.000 -0.218 0.000 1.275 574 F CB -0.163 38.477 39.000 -0.600 0.000 1.008 574 F HN 0.606 nan 8.300 nan 0.000 0.480 575 D N 0.284 120.590 120.400 -0.157 0.000 2.144 575 D HA -0.172 4.495 4.640 0.044 0.000 0.199 575 D C 1.668 177.885 176.300 -0.139 0.000 0.984 575 D CA 1.493 55.365 54.000 -0.213 0.000 0.834 575 D CB -0.429 40.370 40.800 -0.000 0.000 0.955 575 D HN 0.376 nan 8.370 nan 0.000 0.465 576 D N 0.424 120.827 120.400 0.006 0.000 2.269 576 D HA -0.033 4.634 4.640 0.044 0.000 0.208 576 D C 1.884 178.259 176.300 0.124 0.000 0.963 576 D CA 0.497 54.583 54.000 0.144 0.000 0.864 576 D CB -0.007 40.892 40.800 0.164 0.000 0.936 576 D HN 0.130 nan 8.370 nan 0.000 0.505 577 A N 0.111 122.923 122.820 -0.013 0.000 2.021 577 A HA 0.048 4.394 4.320 0.044 0.000 0.216 577 A C 2.231 179.747 177.584 -0.113 0.000 1.163 577 A CA 0.276 52.301 52.037 -0.019 0.000 0.676 577 A CB -0.333 18.691 19.000 0.041 0.000 0.818 577 A HN 0.160 nan 8.150 nan 0.000 0.453 578 L N -1.175 119.877 121.223 -0.285 0.000 2.095 578 L HA -0.082 4.285 4.340 0.044 0.000 0.204 578 L C 2.463 179.259 176.870 -0.123 0.000 1.080 578 L CA 0.781 55.478 54.840 -0.239 0.000 0.759 578 L CB -0.270 41.540 42.059 -0.414 0.000 0.914 578 L HN 0.437 nan 8.230 nan 0.000 0.439 579 L N -0.554 120.580 121.223 -0.149 0.000 1.971 579 L HA -0.051 4.316 4.340 0.044 0.000 0.208 579 L C 0.264 176.978 176.870 -0.260 0.000 1.083 579 L CA 1.351 56.041 54.840 -0.249 0.000 0.753 579 L CB -0.365 41.464 42.059 -0.384 0.000 0.893 579 L HN -0.156 nan 8.230 nan 0.000 0.436 580 F N 0.082 120.008 119.950 -0.040 0.000 2.467 580 F HA 0.105 4.659 4.527 0.044 0.000 0.362 580 F C 1.711 177.494 175.800 -0.028 0.000 1.090 580 F CA 0.294 58.275 58.000 -0.030 0.000 1.202 580 F CB 0.340 39.320 39.000 -0.033 0.000 1.113 580 F HN 0.141 nan 8.300 nan 0.000 0.541 581 S N 0.621 116.401 115.700 0.132 0.000 2.607 581 S HA -0.112 4.385 4.470 0.044 0.000 0.224 581 S C 1.055 175.696 174.600 0.068 0.000 0.969 581 S CA 0.452 58.699 58.200 0.078 0.000 0.927 581 S CB -0.565 62.669 63.200 0.056 0.000 0.772 581 S HN 0.795 nan 8.310 nan 0.000 0.533 582 N N 0.508 119.252 118.700 0.074 0.000 2.184 582 N HA 0.075 4.842 4.740 0.044 0.000 0.206 582 N C -0.542 174.945 175.510 -0.038 0.000 1.151 582 N CA -0.349 52.693 53.050 -0.013 0.000 0.878 582 N CB 0.254 38.712 38.487 -0.049 0.000 1.014 582 N HN 0.128 nan 8.380 nan 0.000 0.512 583 K N 1.280 121.695 120.400 0.025 0.000 2.206 583 K HA 0.435 4.782 4.320 0.044 0.000 0.264 583 K C -0.798 175.826 176.600 0.040 0.000 0.967 583 K CA -0.717 55.579 56.287 0.014 0.000 0.844 583 K CB 2.960 35.484 32.500 0.041 0.000 1.099 583 K HN -0.158 nan 8.250 nan 0.000 0.441 584 V N 3.395 123.331 119.914 0.037 0.000 2.540 584 V HA 0.176 4.322 4.120 0.044 0.000 0.302 584 V C -0.758 175.407 176.094 0.119 0.000 1.035 584 V CA -1.091 61.259 62.300 0.082 0.000 0.873 584 V CB 1.364 33.237 31.823 0.085 0.000 0.992 584 V HN 0.649 nan 8.190 nan 0.000 0.428 585 Y N 3.783 124.113 120.300 0.050 0.000 2.442 585 Y HA 0.447 5.023 4.550 0.044 0.000 0.330 585 Y C 0.543 176.494 175.900 0.086 0.000 1.129 585 Y CA 0.687 58.840 58.100 0.088 0.000 1.365 585 Y CB 1.128 39.670 38.460 0.137 0.000 1.233 585 Y HN 0.641 nan 8.280 nan 0.000 0.529 586 S N 5.839 121.154 115.700 -0.641 0.000 2.526 586 S HA 0.434 4.931 4.470 0.044 0.000 0.293 586 S C -0.239 173.817 174.600 -0.907 0.000 1.092 586 S CA -0.785 57.026 58.200 -0.648 0.000 0.980 586 S CB 0.250 63.295 63.200 -0.259 0.000 1.048 586 S HN 0.655 nan 8.310 nan 0.000 0.483 587 F N 1.818 121.345 119.950 -0.704 0.000 2.653 587 F HA 0.560 5.114 4.527 0.045 0.000 0.304 587 F C -0.154 175.351 175.800 -0.492 0.000 1.092 587 F CA -1.079 56.608 58.000 -0.521 0.000 1.279 587 F CB -0.545 38.285 39.000 -0.282 0.000 1.044 587 F HN 0.303 nan 8.300 nan 0.000 0.564 588 F N 1.333 121.025 119.950 -0.429 0.000 2.368 588 F HA 0.374 4.928 4.527 0.044 0.000 0.308 588 F C 1.417 177.143 175.800 -0.123 0.000 1.198 588 F CA -1.024 56.754 58.000 -0.370 0.000 1.130 588 F CB 0.501 39.083 39.000 -0.697 0.000 1.300 588 F HN -0.026 nan 8.300 nan 0.000 0.537 589 S N 1.006 116.796 115.700 0.150 0.000 2.558 589 S HA -0.010 4.487 4.470 0.044 0.000 0.288 589 S C 0.758 175.445 174.600 0.145 0.000 1.318 589 S CA -0.641 57.632 58.200 0.122 0.000 1.056 589 S CB 0.503 63.756 63.200 0.090 0.000 0.853 589 S HN 0.713 nan 8.310 nan 0.000 0.505 590 M N 1.074 120.735 119.600 0.101 0.000 2.358 590 M HA -0.127 4.379 4.480 0.044 0.000 0.264 590 M C 1.858 178.201 176.300 0.072 0.000 1.064 590 M CA 1.289 56.638 55.300 0.081 0.000 1.093 590 M CB -0.575 32.063 32.600 0.062 0.000 1.401 590 M HN 0.817 nan 8.290 nan 0.000 0.440 591 D N 0.043 120.490 120.400 0.079 0.000 2.117 591 D HA -0.200 4.467 4.640 0.044 0.000 0.197 591 D C 1.801 178.144 176.300 0.070 0.000 0.987 591 D CA 1.321 55.358 54.000 0.062 0.000 0.829 591 D CB -0.014 40.819 40.800 0.056 0.000 0.961 591 D HN 0.459 nan 8.370 nan 0.000 0.460 592 Y N 1.363 121.650 120.300 -0.023 0.000 2.200 592 Y HA -0.123 4.454 4.550 0.044 0.000 0.290 592 Y C 2.266 178.161 175.900 -0.008 0.000 1.137 592 Y CA 1.299 59.371 58.100 -0.047 0.000 1.163 592 Y CB -0.428 37.972 38.460 -0.101 0.000 0.988 592 Y HN -0.097 nan 8.280 nan 0.000 0.518 593 I N 0.663 121.210 120.570 -0.039 0.000 2.163 593 I HA -0.337 3.860 4.170 0.044 0.000 0.243 593 I C 2.301 178.338 176.117 -0.134 0.000 1.085 593 I CA 1.829 63.056 61.300 -0.121 0.000 1.347 593 I CB -0.395 37.620 38.000 0.024 0.000 1.044 593 I HN 0.184 nan 8.210 nan 0.000 0.408 594 K N -0.021 120.343 120.400 -0.061 0.000 2.211 594 K HA -0.080 4.267 4.320 0.044 0.000 0.203 594 K C 1.969 178.561 176.600 -0.013 0.000 1.050 594 K CA 1.547 57.817 56.287 -0.028 0.000 0.945 594 K CB -0.182 32.317 32.500 -0.002 0.000 0.732 594 K HN 0.349 nan 8.250 nan 0.000 0.451 595 T N 0.774 115.299 114.554 -0.048 0.000 2.951 595 T HA -0.041 4.335 4.350 0.044 0.000 0.268 595 T C 1.820 176.579 174.700 0.099 0.000 1.073 595 T CA 1.072 63.180 62.100 0.014 0.000 1.134 595 T CB 0.014 68.847 68.868 -0.059 0.000 0.884 595 T HN 0.240 nan 8.240 nan 0.000 0.479 596 A N 1.527 124.281 122.820 -0.110 0.000 2.208 596 A HA 0.109 4.456 4.320 0.044 0.000 0.209 596 A C 1.861 179.555 177.584 0.184 0.000 1.161 596 A CA 0.433 52.467 52.037 -0.004 0.000 0.782 596 A CB -0.102 18.684 19.000 -0.357 0.000 0.816 596 A HN 0.291 nan 8.150 nan 0.000 0.477 597 N N -0.469 118.286 118.700 0.091 0.000 2.205 597 N HA 0.069 4.835 4.740 0.044 0.000 0.201 597 N C 0.119 175.634 175.510 0.008 0.000 1.128 597 N CA 0.178 53.251 53.050 0.038 0.000 0.867 597 N CB 0.315 38.795 38.487 -0.013 0.000 0.996 597 N HN 0.448 nan 8.380 nan 0.000 0.503 598 K N 1.480 121.906 120.400 0.044 0.000 2.297 598 K HA 0.269 4.616 4.320 0.044 0.000 0.286 598 K C -0.539 175.904 176.600 -0.263 0.000 1.053 598 K CA -0.214 56.045 56.287 -0.047 0.000 0.940 598 K CB 0.940 33.465 32.500 0.042 0.000 1.019 598 K HN -0.272 nan 8.250 nan 0.000 0.475 599 V N 5.367 125.155 119.914 -0.210 0.000 2.509 599 V HA 0.289 4.436 4.120 0.044 0.000 0.284 599 V C 0.270 176.254 176.094 -0.184 0.000 1.047 599 V CA -0.654 61.495 62.300 -0.253 0.000 0.952 599 V CB 0.956 32.678 31.823 -0.169 0.000 0.988 599 V HN 0.647 nan 8.190 nan 0.000 0.469 600 V N 0.886 120.704 119.914 -0.159 0.000 3.164 600 V HA 0.716 4.863 4.120 0.044 0.000 0.313 600 V C -0.174 175.971 176.094 0.084 0.000 1.188 600 V CA -1.054 61.231 62.300 -0.024 0.000 1.058 600 V CB 1.779 33.607 31.823 0.007 0.000 1.110 600 V HN 0.680 nan 8.190 nan 0.000 0.453 601 E N 0.264 120.523 120.200 0.098 0.000 2.391 601 E HA 0.416 4.793 4.350 0.044 0.000 0.255 601 E C 1.301 177.984 176.600 0.138 0.000 1.187 601 E CA 0.316 56.783 56.400 0.113 0.000 0.941 601 E CB 1.217 30.952 29.700 0.058 0.000 1.010 601 E HN 0.893 nan 8.360 nan 0.000 0.458 602 A N 1.422 124.251 122.820 0.015 0.000 1.902 602 A HA -0.128 4.219 4.320 0.044 0.000 0.217 602 A C 2.023 179.562 177.584 -0.075 0.000 1.181 602 A CA 2.115 53.996 52.037 -0.259 0.000 0.623 602 A CB -0.954 17.822 19.000 -0.374 0.000 0.818 602 A HN 0.655 nan 8.150 nan 0.000 0.443 603 G N -0.625 108.167 108.800 -0.012 0.000 2.421 603 G HA2 -0.003 3.984 3.960 0.044 0.000 0.217 603 G HA3 -0.003 3.984 3.960 0.044 0.000 0.217 603 G C 1.358 176.301 174.900 0.072 0.000 1.143 603 G CA 0.801 45.914 45.100 0.021 0.000 0.784 603 G HN 0.435 nan 8.290 nan 0.000 0.541 604 L N -0.424 120.860 121.223 0.101 0.000 2.599 604 L HA 0.276 4.642 4.340 0.044 0.000 0.230 604 L C 2.137 179.135 176.870 0.213 0.000 1.141 604 L CA -0.268 54.648 54.840 0.128 0.000 0.877 604 L CB -0.131 41.991 42.059 0.105 0.000 1.009 604 L HN 0.161 nan 8.230 nan 0.000 0.447 605 F N 1.176 121.175 119.950 0.082 0.000 2.163 605 F HA -0.131 4.423 4.527 0.044 0.000 0.297 605 F C 2.408 178.337 175.800 0.215 0.000 1.094 605 F CA 1.196 59.294 58.000 0.163 0.000 1.290 605 F CB -0.031 39.029 39.000 0.100 0.000 1.017 605 F HN 0.035 nan 8.300 nan 0.000 0.483 606 A N -0.053 122.853 122.820 0.142 0.000 1.969 606 A HA 0.008 4.354 4.320 0.044 0.000 0.218 606 A C 2.418 179.987 177.584 -0.025 0.000 1.169 606 A CA 1.419 53.461 52.037 0.008 0.000 0.635 606 A CB -1.699 17.318 19.000 0.029 0.000 0.810 606 A HN 0.462 nan 8.150 nan 0.000 0.445 607 G N -2.133 106.688 108.800 0.035 0.000 2.484 607 G HA2 -0.182 3.805 3.960 0.044 0.000 0.218 607 G HA3 -0.182 3.805 3.960 0.044 0.000 0.218 607 G C 1.295 176.219 174.900 0.040 0.000 1.130 607 G CA 0.914 46.031 45.100 0.027 0.000 0.784 607 G HN 0.694 nan 8.290 nan 0.000 0.543 608 W N 0.620 121.834 121.300 -0.143 0.000 2.480 608 W HA 0.065 4.752 4.660 0.044 0.000 0.299 608 W C 2.281 178.661 176.519 -0.232 0.000 1.187 608 W CA 1.179 58.421 57.345 -0.171 0.000 1.347 608 W CB -0.253 29.104 29.460 -0.173 0.000 1.121 608 W HN -0.016 nan 8.180 nan 0.000 0.533 609 V N 1.865 121.590 119.914 -0.315 0.000 2.261 609 V HA -0.350 3.797 4.120 0.044 0.000 0.246 609 V C 2.538 178.395 176.094 -0.396 0.000 1.047 609 V CA 2.447 64.445 62.300 -0.503 0.000 1.015 609 V CB -1.166 30.426 31.823 -0.384 0.000 0.642 609 V HN 0.182 nan 8.190 nan 0.000 0.446 610 K N -0.341 119.904 120.400 -0.258 0.000 2.074 610 K HA -0.299 4.048 4.320 0.044 0.000 0.209 610 K C 2.304 178.786 176.600 -0.197 0.000 1.048 610 K CA 2.235 58.407 56.287 -0.191 0.000 0.926 610 K CB -0.150 32.273 32.500 -0.128 0.000 0.713 610 K HN 0.554 nan 8.250 nan 0.000 0.444 611 Q N 0.182 119.847 119.800 -0.224 0.000 2.083 611 Q HA -0.132 4.234 4.340 0.044 0.000 0.198 611 Q C 2.144 177.987 176.000 -0.261 0.000 0.969 611 Q CA 1.078 56.760 55.803 -0.202 0.000 0.838 611 Q CB -0.010 28.631 28.738 -0.162 0.000 0.900 611 Q HN 0.287 nan 8.270 nan 0.000 0.436 612 I N 0.028 120.318 120.570 -0.466 0.000 2.394 612 I HA -0.196 4.001 4.170 0.044 0.000 0.251 612 I C 1.862 177.842 176.117 -0.229 0.000 1.136 612 I CA 0.888 61.905 61.300 -0.472 0.000 1.425 612 I CB -0.009 37.405 38.000 -0.976 0.000 1.079 612 I HN 0.027 nan 8.210 nan 0.000 0.425 613 V N 0.499 120.260 119.914 -0.255 0.000 2.548 613 V HA -0.194 3.952 4.120 0.044 0.000 0.249 613 V C 2.211 178.269 176.094 -0.059 0.000 1.055 613 V CA 1.821 64.032 62.300 -0.148 0.000 1.065 613 V CB -1.121 30.589 31.823 -0.187 0.000 0.681 613 V HN 0.483 nan 8.190 nan 0.000 0.462 614 N N 0.687 119.331 118.700 -0.095 0.000 2.188 614 N HA -0.165 4.602 4.740 0.044 0.000 0.184 614 N C 1.398 176.871 175.510 -0.062 0.000 1.018 614 N CA 1.455 54.464 53.050 -0.069 0.000 0.858 614 N CB -0.145 38.293 38.487 -0.082 0.000 0.989 614 N HN 0.410 nan 8.380 nan 0.000 0.426 615 D N -0.898 119.468 120.400 -0.057 0.000 2.178 615 D HA -0.090 4.577 4.640 0.044 0.000 0.202 615 D C 1.349 177.558 176.300 -0.150 0.000 0.974 615 D CA 0.504 54.474 54.000 -0.049 0.000 0.841 615 D CB -0.293 40.533 40.800 0.043 0.000 0.953 615 D HN 0.306 nan 8.370 nan 0.000 0.478 616 F N 0.762 120.557 119.950 -0.259 0.000 2.134 616 F HA -0.203 4.350 4.527 0.044 0.000 0.299 616 F C 2.051 177.568 175.800 -0.472 0.000 1.097 616 F CA 1.003 58.707 58.000 -0.493 0.000 1.264 616 F CB -0.074 38.765 39.000 -0.269 0.000 1.001 616 F HN -0.182 nan 8.300 nan 0.000 0.479 617 V N 0.837 120.695 119.914 -0.093 0.000 2.295 617 V HA -0.311 3.835 4.120 0.044 0.000 0.246 617 V C 2.333 178.307 176.094 -0.200 0.000 1.049 617 V CA 2.174 64.413 62.300 -0.103 0.000 1.024 617 V CB -0.667 31.145 31.823 -0.017 0.000 0.648 617 V HN 0.348 nan 8.190 nan 0.000 0.447 618 I N -0.385 120.065 120.570 -0.200 0.000 2.315 618 I HA -0.160 4.037 4.170 0.044 0.000 0.248 618 I C 2.593 178.560 176.117 -0.250 0.000 1.117 618 I CA 1.238 62.433 61.300 -0.174 0.000 1.404 618 I CB -0.430 37.494 38.000 -0.127 0.000 1.071 618 I HN 0.274 nan 8.210 nan 0.000 0.419 619 E N 0.988 120.899 120.200 -0.482 0.000 2.152 619 E HA -0.103 4.274 4.350 0.044 0.000 0.192 619 E C 2.284 178.554 176.600 -0.550 0.000 0.983 619 E CA 1.244 57.256 56.400 -0.646 0.000 0.818 619 E CB -0.066 28.848 29.700 -1.311 0.000 0.758 619 E HN 0.497 nan 8.360 nan 0.000 0.467 620 A N 0.980 123.453 122.820 -0.580 0.000 2.067 620 A HA -0.057 4.289 4.320 0.044 0.000 0.217 620 A C 1.334 178.984 177.584 0.110 0.000 1.156 620 A CA 0.644 52.554 52.037 -0.212 0.000 0.683 620 A CB -0.081 18.729 19.000 -0.316 0.000 0.808 620 A HN 0.055 nan 8.150 nan 0.000 0.455 621 N N 0.221 118.929 118.700 0.013 0.000 2.279 621 N HA 0.123 4.890 4.740 0.044 0.000 0.226 621 N C -0.562 174.981 175.510 0.054 0.000 1.126 621 N CA 0.105 53.182 53.050 0.045 0.000 0.846 621 N CB 0.239 38.726 38.487 -0.000 0.000 1.050 621 N HN 0.346 nan 8.380 nan 0.000 0.502 622 K N 1.246 121.721 120.400 0.126 0.000 2.382 622 K HA 0.154 4.500 4.320 0.044 0.000 0.286 622 K C -0.249 176.362 176.600 0.020 0.000 1.062 622 K CA 0.149 56.493 56.287 0.095 0.000 1.000 622 K CB 0.123 32.732 32.500 0.181 0.000 0.954 622 K HN 0.135 nan 8.250 nan 0.000 0.470 623 S N 2.364 118.050 115.700 -0.023 0.000 2.626 623 S HA 0.379 4.876 4.470 0.044 0.000 0.275 623 S C -0.956 173.608 174.600 -0.059 0.000 1.175 623 S CA -1.175 56.979 58.200 -0.077 0.000 0.982 623 S CB 0.927 64.081 63.200 -0.077 0.000 1.093 623 S HN 0.661 nan 8.310 nan 0.000 0.472 624 N N 1.179 119.833 118.700 -0.077 0.000 3.369 624 N HA 0.773 5.540 4.740 0.044 0.000 0.362 624 N C -0.430 175.046 175.510 -0.057 0.000 1.523 624 N CA -0.217 52.803 53.050 -0.050 0.000 0.684 624 N CB -0.768 37.700 38.487 -0.031 0.000 1.796 624 N HN 0.710 nan 8.380 nan 0.000 0.641 632 I N -1.940 118.669 120.570 0.065 0.000 2.493 632 I HA 0.798 4.995 4.170 0.044 0.000 0.298 632 I C 0.477 176.631 176.117 0.061 0.000 0.998 632 I CA -0.425 60.889 61.300 0.024 0.000 1.137 632 I CB 1.881 39.857 38.000 -0.040 0.000 1.310 632 I HN 0.300 nan 8.210 nan 0.000 0.445 633 S N 2.481 118.198 115.700 0.030 0.000 3.368 633 S HA -0.207 4.289 4.470 0.044 0.000 0.632 633 S C -0.520 174.111 174.600 0.053 0.000 2.690 633 S CA 0.700 58.930 58.200 0.050 0.000 3.124 633 S CB -0.701 62.551 63.200 0.086 0.000 0.317 633 S HN 0.800 nan 8.310 nan 0.000 1.617 634 L N 1.144 122.411 121.223 0.072 0.000 2.330 634 L HA 0.876 5.242 4.340 0.044 0.000 0.271 634 L C -0.519 176.318 176.870 -0.055 0.000 1.013 634 L CA -0.258 54.587 54.840 0.008 0.000 0.816 634 L CB 1.495 43.556 42.059 0.004 0.000 1.287 634 L HN 0.696 nan 8.230 nan 0.000 0.435 635 I N 3.266 123.671 120.570 -0.276 0.000 2.545 635 I HA 0.524 4.721 4.170 0.044 0.000 0.292 635 I C -1.353 174.363 176.117 -0.668 0.000 1.040 635 I CA -0.764 60.082 61.300 -0.757 0.000 1.068 635 I CB 2.036 39.648 38.000 -0.647 0.000 1.251 635 I HN 0.286 nan 8.210 nan 0.000 0.424 636 V N 9.260 128.596 119.914 -0.965 0.000 2.328 636 V HA 0.346 4.492 4.120 0.044 0.000 0.278 636 V C -1.620 174.109 176.094 -0.608 0.000 1.021 636 V CA -1.002 60.888 62.300 -0.684 0.000 0.838 636 V CB 1.026 32.431 31.823 -0.697 0.000 0.999 636 V HN 0.676 nan 8.190 nan 0.000 0.447 637 P HA -0.049 nan 4.420 nan 0.000 0.241 637 P C 0.645 177.827 177.300 -0.198 0.000 1.191 637 P CA 0.678 63.717 63.100 -0.103 0.000 0.771 637 P CB 0.059 31.772 31.700 0.021 0.000 0.929 638 Y N -2.759 117.408 120.300 -0.223 0.000 2.485 638 Y HA 0.404 4.980 4.550 0.045 0.000 0.260 638 Y C 1.829 177.476 175.900 -0.422 0.000 1.173 638 Y CA -0.904 57.071 58.100 -0.208 0.000 1.252 638 Y CB -1.443 37.019 38.460 0.004 0.000 1.123 638 Y HN -0.260 nan 8.280 nan 0.000 0.524 639 I N 0.994 121.159 120.570 -0.676 0.000 2.315 639 I HA -0.152 4.044 4.170 0.044 0.000 0.248 639 I C 2.578 178.353 176.117 -0.570 0.000 1.117 639 I CA 1.501 62.440 61.300 -0.602 0.000 1.404 639 I CB -0.561 37.122 38.000 -0.528 0.000 1.071 639 I HN 0.498 nan 8.210 nan 0.000 0.419 640 G N 1.156 109.478 108.800 -0.798 0.000 2.404 640 G HA2 -0.176 3.811 3.960 0.044 0.000 0.215 640 G HA3 -0.176 3.811 3.960 0.044 0.000 0.215 640 G C 1.705 176.459 174.900 -0.243 0.000 1.174 640 G CA 0.402 45.235 45.100 -0.445 0.000 0.780 640 G HN 0.247 nan 8.290 nan 0.000 0.537 641 L N 0.756 121.906 121.223 -0.121 0.000 2.131 641 L HA -0.014 4.353 4.340 0.044 0.000 0.210 641 L C 3.324 180.306 176.870 0.186 0.000 1.092 641 L CA 0.976 55.886 54.840 0.117 0.000 0.759 641 L CB -0.227 41.973 42.059 0.236 0.000 0.903 641 L HN 0.301 nan 8.230 nan 0.000 0.435 642 A N -0.739 121.979 122.820 -0.169 0.000 1.968 642 A HA -0.032 4.315 4.320 0.044 0.000 0.217 642 A C 2.055 179.576 177.584 -0.104 0.000 1.169 642 A CA 1.375 53.157 52.037 -0.426 0.000 0.638 642 A CB -0.124 18.149 19.000 -1.211 0.000 0.812 642 A HN 0.431 nan 8.150 nan 0.000 0.446 643 L N -3.542 117.545 121.223 -0.226 0.000 2.885 643 L HA 0.214 4.580 4.340 0.044 0.000 0.251 643 L C 0.545 177.081 176.870 -0.557 0.000 1.071 643 L CA 0.362 55.052 54.840 -0.250 0.000 0.956 643 L CB 0.145 42.087 42.059 -0.195 0.000 1.483 643 L HN 0.392 nan 8.230 nan 0.000 0.525 644 N N 1.014 119.308 118.700 -0.676 0.000 2.725 644 N HA -0.189 4.577 4.740 0.044 0.000 0.251 644 N C -0.634 174.634 175.510 -0.402 0.000 1.031 644 N CA 0.407 53.024 53.050 -0.721 0.000 0.720 644 N CB -0.770 36.821 38.487 -1.495 0.000 0.930 644 N HN 0.126 nan 8.380 nan 0.000 0.543 645 V N 0.306 120.079 119.914 -0.235 0.000 2.465 645 V HA 0.713 4.860 4.120 0.044 0.000 0.279 645 V C 1.477 177.517 176.094 -0.090 0.000 1.045 645 V CA 1.242 63.463 62.300 -0.132 0.000 0.938 645 V CB 0.807 32.596 31.823 -0.056 0.000 0.986 645 V HN 0.855 nan 8.190 nan 0.000 0.467 646 G N 6.124 114.855 108.800 -0.115 0.000 3.675 646 G HA2 -0.259 3.728 3.960 0.044 0.000 0.275 646 G HA3 -0.259 3.728 3.960 0.044 0.000 0.275 646 G C 0.008 174.869 174.900 -0.066 0.000 1.648 646 G CA 0.448 45.488 45.100 -0.100 0.000 1.093 646 G HN 1.244 nan 8.290 nan 0.000 0.617 647 N N 1.940 120.620 118.700 -0.033 0.000 2.540 647 N HA 0.499 5.265 4.740 0.044 0.000 0.275 647 N C -0.237 175.269 175.510 -0.007 0.000 1.053 647 N CA 0.285 53.323 53.050 -0.020 0.000 0.876 647 N CB 0.857 39.338 38.487 -0.010 0.000 1.284 647 N HN 0.654 nan 8.380 nan 0.000 0.518 648 E N 0.681 120.865 120.200 -0.027 0.000 2.202 648 E HA -0.274 4.103 4.350 0.044 0.000 0.214 648 E C 0.171 176.771 176.600 -0.000 0.000 1.303 648 E CA 0.917 57.306 56.400 -0.019 0.000 0.714 648 E CB -1.361 28.346 29.700 0.011 0.000 1.130 648 E HN 0.659 nan 8.360 nan 0.000 0.356 649 T N -1.041 113.494 114.554 -0.033 0.000 2.857 649 T HA -0.085 4.291 4.350 0.044 0.000 0.266 649 T C 1.995 176.714 174.700 0.031 0.000 1.048 649 T CA 1.086 63.214 62.100 0.047 0.000 1.139 649 T CB -0.001 68.881 68.868 0.023 0.000 0.874 649 T HN 0.509 nan 8.240 nan 0.000 0.455 650 A N 1.516 124.280 122.820 -0.092 0.000 1.898 650 A HA 0.021 4.368 4.320 0.044 0.000 0.216 650 A C 1.313 178.941 177.584 0.072 0.000 1.181 650 A CA 0.889 52.912 52.037 -0.022 0.000 0.620 650 A CB -0.274 18.684 19.000 -0.070 0.000 0.819 650 A HN 0.358 nan 8.150 nan 0.000 0.442 651 K N -0.193 120.241 120.400 0.056 0.000 2.382 651 K HA 0.380 4.726 4.320 0.044 0.000 0.275 651 K C 0.830 177.486 176.600 0.094 0.000 1.009 651 K CA 0.616 56.951 56.287 0.080 0.000 0.970 651 K CB 0.103 32.641 32.500 0.062 0.000 0.934 651 K HN 0.680 nan 8.250 nan 0.000 0.479 652 G N 2.249 111.107 108.800 0.096 0.000 2.804 652 G HA2 -0.298 3.689 3.960 0.044 0.000 0.230 652 G HA3 -0.298 3.689 3.960 0.044 0.000 0.230 652 G C -0.474 174.498 174.900 0.121 0.000 1.386 652 G CA -0.499 44.659 45.100 0.096 0.000 0.875 652 G HN 0.709 nan 8.290 nan 0.000 0.557 653 N N -0.667 118.100 118.700 0.113 0.000 2.529 653 N HA 0.513 5.279 4.740 0.044 0.000 0.278 653 N C 0.906 176.523 175.510 0.178 0.000 1.146 653 N CA -0.113 53.018 53.050 0.136 0.000 0.980 653 N CB 0.608 39.153 38.487 0.098 0.000 1.124 653 N HN 0.534 nan 8.380 nan 0.000 0.458 654 F N 2.323 122.304 119.950 0.052 0.000 2.187 654 F HA 0.129 4.682 4.527 0.044 0.000 0.295 654 F C 1.692 177.542 175.800 0.084 0.000 1.091 654 F CA 1.282 59.316 58.000 0.058 0.000 1.308 654 F CB 0.064 39.072 39.000 0.012 0.000 1.030 654 F HN 0.657 nan 8.300 nan 0.000 0.487 655 E N 0.131 120.349 120.200 0.031 0.000 2.110 655 E HA -0.221 4.155 4.350 0.044 0.000 0.193 655 E C 1.824 178.423 176.600 -0.002 0.000 0.988 655 E CA 1.497 57.870 56.400 -0.044 0.000 0.804 655 E CB -0.406 29.301 29.700 0.010 0.000 0.745 655 E HN 0.613 nan 8.360 nan 0.000 0.458 656 N N 0.714 119.427 118.700 0.021 0.000 2.080 656 N HA -0.135 4.632 4.740 0.044 0.000 0.189 656 N C 1.985 177.501 175.510 0.010 0.000 1.036 656 N CA 0.874 53.939 53.050 0.025 0.000 0.846 656 N CB -0.131 38.377 38.487 0.035 0.000 1.015 656 N HN 0.069 nan 8.380 nan 0.000 0.423 657 A N 0.627 123.445 122.820 -0.003 0.000 1.972 657 A HA -0.155 4.191 4.320 0.044 0.000 0.219 657 A C 1.925 179.480 177.584 -0.047 0.000 1.169 657 A CA 1.048 53.075 52.037 -0.017 0.000 0.635 657 A CB -0.779 18.226 19.000 0.008 0.000 0.810 657 A HN 0.378 nan 8.150 nan 0.000 0.446 658 F N 0.316 120.108 119.950 -0.264 0.000 2.163 658 F HA -0.053 4.501 4.527 0.045 0.000 0.297 658 F C 2.156 177.891 175.800 -0.108 0.000 1.094 658 F CA 1.795 59.649 58.000 -0.242 0.000 1.290 658 F CB -0.077 38.678 39.000 -0.407 0.000 1.017 658 F HN 0.357 nan 8.300 nan 0.000 0.483 659 E N 0.131 120.381 120.200 0.084 0.000 2.333 659 E HA -0.185 4.191 4.350 0.044 0.000 0.198 659 E C 2.065 178.640 176.600 -0.041 0.000 1.007 659 E CA 1.143 57.567 56.400 0.041 0.000 0.845 659 E CB -0.119 29.615 29.700 0.055 0.000 0.766 659 E HN 0.531 nan 8.360 nan 0.000 0.507 660 I N -0.619 119.911 120.570 -0.066 0.000 2.556 660 I HA -0.033 4.164 4.170 0.044 0.000 0.251 660 I C 2.074 178.125 176.117 -0.109 0.000 1.105 660 I CA 0.878 62.137 61.300 -0.068 0.000 1.436 660 I CB 0.165 38.140 38.000 -0.042 0.000 1.139 660 I HN 0.057 nan 8.210 nan 0.000 0.438 661 A N -0.212 122.510 122.820 -0.164 0.000 2.287 661 A HA 0.555 4.902 4.320 0.044 0.000 0.214 661 A C 1.261 178.671 177.584 -0.290 0.000 1.228 661 A CA 0.587 52.521 52.037 -0.171 0.000 0.939 661 A CB -0.037 18.898 19.000 -0.107 0.000 0.992 661 A HN 0.453 nan 8.150 nan 0.000 0.502 662 G N -0.580 107.860 108.800 -0.601 0.000 2.512 662 G HA2 0.063 4.050 3.960 0.044 0.000 0.254 662 G HA3 0.063 4.050 3.960 0.044 0.000 0.254 662 G C 1.221 175.596 174.900 -0.875 0.000 1.199 662 G CA 0.665 45.111 45.100 -1.089 0.000 0.941 662 G HN 1.466 nan 8.290 nan 0.000 0.569 663 A N -0.577 122.046 122.820 -0.330 0.000 2.121 663 A HA 0.274 4.621 4.320 0.044 0.000 0.218 663 A C 2.607 180.343 177.584 0.253 0.000 1.154 663 A CA 2.643 54.778 52.037 0.162 0.000 0.679 663 A CB -0.606 18.533 19.000 0.231 0.000 0.795 663 A HN 1.469 nan 8.150 nan 0.000 0.458 664 S N 0.376 116.165 115.700 0.149 0.000 2.399 664 S HA -0.162 4.335 4.470 0.044 0.000 0.231 664 S C 1.751 176.378 174.600 0.045 0.000 1.022 664 S CA 1.472 59.756 58.200 0.141 0.000 0.983 664 S CB -0.634 62.653 63.200 0.145 0.000 0.803 664 S HN 0.843 nan 8.310 nan 0.000 0.480 665 I N -0.925 119.675 120.570 0.049 0.000 2.830 665 I HA 0.044 4.241 4.170 0.044 0.000 0.263 665 I C 1.787 177.961 176.117 0.095 0.000 1.230 665 I CA 1.013 62.344 61.300 0.053 0.000 1.480 665 I CB -0.408 37.623 38.000 0.053 0.000 1.095 665 I HN 0.129 nan 8.210 nan 0.000 0.455 666 L N 0.915 122.239 121.223 0.170 0.000 2.240 666 L HA 0.123 4.489 4.340 0.044 0.000 0.211 666 L C 1.110 177.937 176.870 -0.073 0.000 1.106 666 L CA 0.347 55.288 54.840 0.169 0.000 0.793 666 L CB -0.102 42.193 42.059 0.393 0.000 0.927 666 L HN 0.229 nan 8.230 nan 0.000 0.446 667 L N 0.728 121.840 121.223 -0.185 0.000 2.462 667 L HA -0.077 4.289 4.340 0.044 0.000 0.272 667 L C 1.444 178.135 176.870 -0.300 0.000 1.166 667 L CA -0.080 54.536 54.840 -0.372 0.000 0.880 667 L CB 0.821 42.634 42.059 -0.410 0.000 1.142 667 L HN 0.051 nan 8.230 nan 0.000 0.473 668 E N 2.904 122.844 120.200 -0.433 0.000 2.152 668 E HA -0.105 4.272 4.350 0.044 0.000 0.192 668 E C -0.413 176.066 176.600 -0.202 0.000 0.983 668 E CA 1.000 57.139 56.400 -0.434 0.000 0.818 668 E CB 0.265 29.367 29.700 -0.997 0.000 0.758 668 E HN 0.383 nan 8.360 nan 0.000 0.467 669 F N 0.625 120.349 119.950 -0.377 0.000 2.617 669 F HA 0.341 4.895 4.527 0.044 0.000 0.325 669 F C -1.277 174.405 175.800 -0.195 0.000 1.179 669 F CA -1.261 56.595 58.000 -0.240 0.000 0.965 669 F CB 1.044 39.913 39.000 -0.217 0.000 1.232 669 F HN -0.251 nan 8.300 nan 0.000 0.461 670 I N 7.650 127.799 120.570 -0.702 0.000 2.379 670 I HA 0.266 4.463 4.170 0.044 0.000 0.290 670 I C -2.264 173.310 176.117 -0.905 0.000 1.063 670 I CA -1.727 59.228 61.300 -0.576 0.000 1.351 670 I CB 0.351 38.160 38.000 -0.319 0.000 1.410 670 I HN 0.371 nan 8.210 nan 0.000 0.505 671 P HA 0.369 nan 4.420 nan 0.000 0.287 671 P C -0.746 176.485 177.300 -0.116 0.000 1.270 671 P CA -0.768 62.166 63.100 -0.276 0.000 0.844 671 P CB 0.949 32.676 31.700 0.044 0.000 1.068 672 E N 1.206 121.381 120.200 -0.042 0.000 2.299 672 E HA 0.164 4.541 4.350 0.044 0.000 0.272 672 E C -0.137 176.469 176.600 0.009 0.000 1.043 672 E CA -0.303 56.089 56.400 -0.013 0.000 0.895 672 E CB 0.212 29.920 29.700 0.014 0.000 1.011 672 E HN 0.359 nan 8.360 nan 0.000 0.432 673 L N 3.728 124.940 121.223 -0.018 0.000 2.416 673 L HA 0.046 4.412 4.340 0.044 0.000 0.272 673 L C -0.079 176.762 176.870 -0.048 0.000 1.161 673 L CA -0.407 54.406 54.840 -0.045 0.000 0.845 673 L CB 0.397 42.415 42.059 -0.067 0.000 1.119 673 L HN 0.406 nan 8.230 nan 0.000 0.464 674 L N 6.225 127.406 121.223 -0.071 0.000 2.268 674 L HA 0.394 4.761 4.340 0.044 0.000 0.289 674 L C -0.468 176.348 176.870 -0.089 0.000 1.064 674 L CA 0.484 55.295 54.840 -0.048 0.000 0.824 674 L CB 0.185 42.249 42.059 0.008 0.000 1.202 674 L HN 0.333 nan 8.230 nan 0.000 0.433 675 I N 7.302 127.823 120.570 -0.082 0.000 2.537 675 I HA 0.346 4.543 4.170 0.044 0.000 0.276 675 I C -2.143 173.918 176.117 -0.093 0.000 1.063 675 I CA -1.625 59.609 61.300 -0.109 0.000 1.144 675 I CB 1.081 39.006 38.000 -0.125 0.000 1.252 675 I HN 0.472 nan 8.210 nan 0.000 0.480 676 P HA 0.111 nan 4.420 nan 0.000 0.271 676 P C -0.212 177.029 177.300 -0.099 0.000 1.218 676 P CA -0.285 62.770 63.100 -0.075 0.000 0.780 676 P CB 0.739 32.399 31.700 -0.067 0.000 0.901 677 V N 3.543 123.414 119.914 -0.072 0.000 2.479 677 V HA -0.011 4.136 4.120 0.044 0.000 0.281 677 V C 0.556 176.599 176.094 -0.084 0.000 1.031 677 V CA -0.264 61.995 62.300 -0.068 0.000 1.038 677 V CB 0.489 32.294 31.823 -0.029 0.000 0.981 677 V HN 0.261 nan 8.190 nan 0.000 0.478 678 V N 5.540 125.364 119.914 -0.149 0.000 2.540 678 V HA 0.210 4.357 4.120 0.044 0.000 0.297 678 V C 1.293 177.356 176.094 -0.051 0.000 1.024 678 V CA 0.334 62.495 62.300 -0.233 0.000 1.105 678 V CB 0.369 31.774 31.823 -0.696 0.000 0.938 678 V HN 1.013 nan 8.190 nan 0.000 0.482 679 G N 3.628 112.432 108.800 0.007 0.000 2.594 679 G HA2 0.459 4.445 3.960 0.044 0.000 0.243 679 G HA3 0.459 4.445 3.960 0.044 0.000 0.243 679 G C 0.352 175.399 174.900 0.244 0.000 1.229 679 G CA 0.023 45.182 45.100 0.098 0.000 0.843 679 G HN 1.223 nan 8.290 nan 0.000 0.578 680 A N 0.463 123.414 122.820 0.218 0.000 2.483 680 A HA 0.485 4.832 4.320 0.044 0.000 0.238 680 A C -0.461 177.393 177.584 0.450 0.000 1.070 680 A CA -0.039 52.164 52.037 0.278 0.000 0.770 680 A CB 0.043 19.140 19.000 0.160 0.000 1.008 680 A HN 0.421 nan 8.150 nan 0.000 0.497 681 F N 0.762 120.775 119.950 0.106 0.000 2.404 681 F HA 0.421 4.963 4.527 0.024 0.000 0.345 681 F C 0.261 176.073 175.800 0.020 0.000 1.110 681 F CA -0.746 57.293 58.000 0.066 0.000 1.130 681 F CB 1.165 40.208 39.000 0.072 0.000 1.129 681 F HN 0.310 nan 8.300 nan 0.000 0.500 682 L N 5.683 126.973 121.223 0.112 0.000 2.313 682 L HA 0.379 4.745 4.340 0.044 0.000 0.273 682 L C -0.597 176.275 176.870 0.003 0.000 1.028 682 L CA -0.314 54.559 54.840 0.055 0.000 0.871 682 L CB 0.422 42.500 42.059 0.031 0.000 1.242 682 L HN 0.347 nan 8.230 nan 0.000 0.434 683 L N 1.985 123.193 121.223 -0.025 0.000 2.349 683 L HA 0.349 4.715 4.340 0.044 0.000 0.275 683 L C 0.412 177.274 176.870 -0.012 0.000 1.115 683 L CA -0.230 54.535 54.840 -0.126 0.000 0.820 683 L CB 1.072 42.805 42.059 -0.542 0.000 1.135 683 L HN 0.582 nan 8.230 nan 0.000 0.445 684 E N 1.498 121.688 120.200 -0.016 0.000 2.301 684 E HA 0.228 4.605 4.350 0.044 0.000 0.275 684 E C -0.752 175.752 176.600 -0.161 0.000 1.030 684 E CA -0.381 55.956 56.400 -0.104 0.000 0.852 684 E CB 1.239 30.820 29.700 -0.200 0.000 1.060 684 E HN 0.576 nan 8.360 nan 0.000 0.401 685 S N 2.478 118.058 115.700 -0.201 0.000 2.586 685 S HA 0.322 4.818 4.470 0.044 0.000 0.274 685 S C -1.209 173.067 174.600 -0.540 0.000 1.281 685 S CA -0.324 57.769 58.200 -0.178 0.000 1.035 685 S CB 0.354 63.508 63.200 -0.077 0.000 0.962 685 S HN 0.389 nan 8.310 nan 0.000 0.512 686 Y N 1.730 122.026 120.300 -0.006 0.000 2.402 686 Y HA 0.362 4.945 4.550 0.054 0.000 0.325 686 Y C 0.298 176.040 175.900 -0.262 0.000 1.009 686 Y CA -1.053 56.989 58.100 -0.097 0.000 1.278 686 Y CB 0.221 38.641 38.460 -0.067 0.000 1.105 686 Y HN 0.557 nan 8.280 nan 0.000 0.476 687 I N -0.314 120.107 120.570 -0.249 0.000 2.741 687 I HA 0.075 4.272 4.170 0.044 0.000 0.288 687 I C 0.650 176.451 176.117 -0.527 0.000 1.192 687 I CA 0.235 61.164 61.300 -0.617 0.000 1.426 687 I CB 0.456 38.223 38.000 -0.389 0.000 1.367 687 I HN 0.696 nan 8.210 nan 0.000 0.563 688 D N 3.238 123.145 120.400 -0.821 0.000 3.039 688 D HA -0.273 4.394 4.640 0.044 0.000 0.222 688 D C -0.241 175.997 176.300 -0.103 0.000 1.179 688 D CA 1.142 54.994 54.000 -0.247 0.000 0.880 688 D CB -0.888 39.849 40.800 -0.105 0.000 1.115 688 D HN 0.847 nan 8.370 nan 0.000 0.416 689 N N 0.540 119.176 118.700 -0.106 0.000 2.706 689 N HA 0.129 4.896 4.740 0.044 0.000 0.240 689 N C 0.873 176.376 175.510 -0.013 0.000 1.039 689 N CA -0.349 52.664 53.050 -0.062 0.000 0.888 689 N CB 0.802 39.225 38.487 -0.106 0.000 1.128 689 N HN 0.182 nan 8.380 nan 0.000 0.512 690 K N 2.691 123.100 120.400 0.016 0.000 2.103 690 K HA -0.134 4.213 4.320 0.044 0.000 0.207 690 K C 0.759 177.379 176.600 0.034 0.000 1.048 690 K CA 1.508 57.823 56.287 0.048 0.000 0.930 690 K CB 0.315 32.841 32.500 0.044 0.000 0.716 690 K HN 0.385 nan 8.250 nan 0.000 0.444 691 N N 0.589 119.283 118.700 -0.010 0.000 2.084 691 N HA -0.113 4.653 4.740 0.044 0.000 0.190 691 N C 1.451 176.941 175.510 -0.033 0.000 1.030 691 N CA 1.402 54.441 53.050 -0.019 0.000 0.849 691 N CB 0.052 38.512 38.487 -0.045 0.000 1.012 691 N HN 0.158 nan 8.380 nan 0.000 0.423 692 K N 0.176 120.497 120.400 -0.131 0.000 2.148 692 K HA 0.016 4.363 4.320 0.044 0.000 0.204 692 K C 1.773 178.378 176.600 0.009 0.000 1.050 692 K CA 0.719 56.852 56.287 -0.257 0.000 0.942 692 K CB -0.073 31.935 32.500 -0.819 0.000 0.724 692 K HN 0.234 nan 8.250 nan 0.000 0.446 693 I N 0.879 121.535 120.570 0.144 0.000 2.202 693 I HA -0.263 3.934 4.170 0.044 0.000 0.242 693 I C 2.171 178.447 176.117 0.265 0.000 1.091 693 I CA 1.214 62.701 61.300 0.312 0.000 1.368 693 I CB -0.201 37.946 38.000 0.245 0.000 1.058 693 I HN 0.071 nan 8.210 nan 0.000 0.410 694 I N 0.604 121.271 120.570 0.161 0.000 2.252 694 I HA -0.273 3.923 4.170 0.044 0.000 0.245 694 I C 2.476 178.657 176.117 0.106 0.000 1.102 694 I CA 1.435 62.814 61.300 0.131 0.000 1.385 694 I CB -0.376 37.684 38.000 0.099 0.000 1.064 694 I HN 0.128 nan 8.210 nan 0.000 0.414 695 K N 0.246 120.703 120.400 0.094 0.000 2.063 695 K HA -0.147 4.199 4.320 0.044 0.000 0.208 695 K C 2.107 178.761 176.600 0.090 0.000 1.048 695 K CA 1.900 58.236 56.287 0.082 0.000 0.928 695 K CB -0.310 32.247 32.500 0.096 0.000 0.713 695 K HN 0.318 nan 8.250 nan 0.000 0.442 696 T N 1.651 116.290 114.554 0.141 0.000 2.746 696 T HA -0.098 4.279 4.350 0.044 0.000 0.267 696 T C 1.891 176.615 174.700 0.040 0.000 1.039 696 T CA 1.114 63.289 62.100 0.126 0.000 1.142 696 T CB -0.168 68.837 68.868 0.229 0.000 0.866 696 T HN 0.142 nan 8.240 nan 0.000 0.444 697 I N 1.365 121.972 120.570 0.061 0.000 2.226 697 I HA -0.166 4.031 4.170 0.044 0.000 0.245 697 I C 2.222 178.328 176.117 -0.017 0.000 1.100 697 I CA 1.101 62.414 61.300 0.022 0.000 1.374 697 I CB -0.389 37.661 38.000 0.084 0.000 1.057 697 I HN 0.129 nan 8.210 nan 0.000 0.413 698 D N 0.920 121.313 120.400 -0.012 0.000 2.084 698 D HA -0.170 4.496 4.640 0.044 0.000 0.194 698 D C 1.837 178.116 176.300 -0.035 0.000 0.990 698 D CA 1.455 55.421 54.000 -0.057 0.000 0.826 698 D CB -0.713 40.073 40.800 -0.023 0.000 0.971 698 D HN 0.423 nan 8.370 nan 0.000 0.453 699 N N 0.543 119.248 118.700 0.007 0.000 2.166 699 N HA -0.117 4.649 4.740 0.044 0.000 0.186 699 N C 1.787 177.337 175.510 0.067 0.000 1.019 699 N CA 0.974 54.038 53.050 0.023 0.000 0.856 699 N CB -0.026 38.467 38.487 0.009 0.000 0.993 699 N HN 0.101 nan 8.380 nan 0.000 0.426 700 A N 1.165 124.037 122.820 0.087 0.000 1.933 700 A HA -0.076 4.271 4.320 0.044 0.000 0.218 700 A C 2.120 179.843 177.584 0.232 0.000 1.175 700 A CA 1.010 53.187 52.037 0.234 0.000 0.628 700 A CB -0.581 18.526 19.000 0.178 0.000 0.814 700 A HN 0.172 nan 8.150 nan 0.000 0.444 701 L N -0.186 121.065 121.223 0.046 0.000 2.109 701 L HA -0.126 4.241 4.340 0.044 0.000 0.207 701 L C 2.969 179.900 176.870 0.102 0.000 1.086 701 L CA 1.694 56.511 54.840 -0.037 0.000 0.760 701 L CB -0.781 40.994 42.059 -0.474 0.000 0.910 701 L HN 0.644 nan 8.230 nan 0.000 0.437 702 T N -2.907 111.701 114.554 0.090 0.000 2.904 702 T HA -0.173 4.204 4.350 0.044 0.000 0.267 702 T C 1.873 176.710 174.700 0.229 0.000 1.059 702 T CA 0.945 63.145 62.100 0.166 0.000 1.137 702 T CB -0.086 68.852 68.868 0.116 0.000 0.879 702 T HN -0.016 nan 8.240 nan 0.000 0.467 703 K N 1.583 122.131 120.400 0.247 0.000 2.097 703 K HA 0.064 4.410 4.320 0.044 0.000 0.205 703 K C 2.551 179.442 176.600 0.484 0.000 1.050 703 K CA 0.750 57.213 56.287 0.293 0.000 0.938 703 K CB -0.461 32.185 32.500 0.243 0.000 0.718 703 K HN 0.265 nan 8.250 nan 0.000 0.442 704 R N 0.856 121.694 120.500 0.562 0.000 2.103 704 R HA -0.167 4.200 4.340 0.044 0.000 0.242 704 R C 1.171 177.827 176.300 0.594 0.000 1.142 704 R CA 1.915 58.394 56.100 0.631 0.000 0.960 704 R CB -0.600 29.947 30.300 0.411 0.000 0.858 704 R HN 0.321 nan 8.270 nan 0.000 0.439 705 N N 1.005 119.952 118.700 0.411 0.000 2.188 705 N HA -0.173 4.593 4.740 0.044 0.000 0.184 705 N C 1.663 177.425 175.510 0.419 0.000 1.018 705 N CA 1.083 54.345 53.050 0.354 0.000 0.858 705 N CB -0.340 38.322 38.487 0.293 0.000 0.989 705 N HN 0.465 nan 8.380 nan 0.000 0.426 706 E N 1.136 121.532 120.200 0.326 0.000 2.085 706 E HA -0.168 4.209 4.350 0.044 0.000 0.194 706 E C 1.293 177.992 176.600 0.164 0.000 0.994 706 E CA 1.024 57.505 56.400 0.136 0.000 0.801 706 E CB 0.236 29.885 29.700 -0.086 0.000 0.743 706 E HN 0.154 nan 8.360 nan 0.000 0.453 707 K N -0.129 120.387 120.400 0.192 0.000 2.097 707 K HA -0.157 4.189 4.320 0.044 0.000 0.205 707 K C 1.816 178.425 176.600 0.015 0.000 1.050 707 K CA 0.969 57.274 56.287 0.030 0.000 0.938 707 K CB -0.558 31.836 32.500 -0.176 0.000 0.718 707 K HN 0.287 nan 8.250 nan 0.000 0.442 708 W N 1.666 122.952 121.300 -0.024 0.000 2.333 708 W HA -0.160 4.525 4.660 0.042 0.000 0.316 708 W C 2.866 179.301 176.519 -0.141 0.000 1.215 708 W CA 1.851 59.106 57.345 -0.149 0.000 1.278 708 W CB -1.047 28.400 29.460 -0.021 0.000 1.154 708 W HN 0.083 nan 8.180 nan 0.000 0.486 709 S N 0.008 115.953 115.700 0.408 0.000 2.359 709 S HA -0.237 4.259 4.470 0.044 0.000 0.224 709 S C 1.540 176.366 174.600 0.377 0.000 1.035 709 S CA 2.151 60.650 58.200 0.497 0.000 1.018 709 S CB -0.569 62.971 63.200 0.567 0.000 0.876 709 S HN 0.149 nan 8.310 nan 0.000 0.448 710 D N 0.592 121.123 120.400 0.217 0.000 2.104 710 D HA -0.098 4.568 4.640 0.044 0.000 0.194 710 D C 1.908 178.241 176.300 0.054 0.000 0.994 710 D CA 1.397 55.474 54.000 0.128 0.000 0.830 710 D CB -0.390 40.433 40.800 0.039 0.000 0.959 710 D HN 0.387 nan 8.370 nan 0.000 0.452 711 M N -0.678 118.878 119.600 -0.073 0.000 2.108 711 M HA -0.179 4.328 4.480 0.044 0.000 0.261 711 M C 1.703 177.946 176.300 -0.094 0.000 1.066 711 M CA 1.549 56.741 55.300 -0.180 0.000 1.107 711 M CB -0.620 31.745 32.600 -0.392 0.000 1.356 711 M HN 0.188 nan 8.290 nan 0.000 0.406 712 Y N -0.860 119.466 120.300 0.044 0.000 2.181 712 Y HA -0.160 4.419 4.550 0.048 0.000 0.288 712 Y C 2.367 178.228 175.900 -0.066 0.000 1.146 712 Y CA 0.660 58.786 58.100 0.044 0.000 1.164 712 Y CB -0.835 37.858 38.460 0.387 0.000 0.982 712 Y HN 0.430 nan 8.280 nan 0.000 0.515 713 G N 0.103 109.026 108.800 0.205 0.000 2.418 713 G HA2 -0.288 3.699 3.960 0.044 0.000 0.217 713 G HA3 -0.288 3.699 3.960 0.044 0.000 0.217 713 G C 1.526 176.394 174.900 -0.053 0.000 1.158 713 G CA 1.005 46.115 45.100 0.016 0.000 0.771 713 G HN 0.305 nan 8.290 nan 0.000 0.545 714 L N 0.864 122.075 121.223 -0.020 0.000 2.046 714 L HA -0.023 4.343 4.340 0.044 0.000 0.208 714 L C 2.529 179.298 176.870 -0.169 0.000 1.077 714 L CA 1.338 56.133 54.840 -0.076 0.000 0.747 714 L CB -0.361 41.652 42.059 -0.075 0.000 0.896 714 L HN 0.119 nan 8.230 nan 0.000 0.432 715 I N -1.216 119.259 120.570 -0.158 0.000 2.179 715 I HA -0.218 3.979 4.170 0.044 0.000 0.242 715 I C 2.591 178.637 176.117 -0.117 0.000 1.088 715 I CA 1.179 62.372 61.300 -0.178 0.000 1.357 715 I CB -1.358 36.513 38.000 -0.215 0.000 1.051 715 I HN 0.103 nan 8.210 nan 0.000 0.409 716 V N 1.582 121.413 119.914 -0.139 0.000 2.287 716 V HA -0.293 3.853 4.120 0.044 0.000 0.248 716 V C 2.882 179.033 176.094 0.096 0.000 1.053 716 V CA 2.006 64.304 62.300 -0.003 0.000 1.027 716 V CB -1.142 30.499 31.823 -0.303 0.000 0.646 716 V HN 0.476 nan 8.190 nan 0.000 0.447 717 A N -1.053 121.766 122.820 -0.002 0.000 1.940 717 A HA -0.310 4.037 4.320 0.044 0.000 0.219 717 A C 2.160 179.776 177.584 0.054 0.000 1.176 717 A CA 2.116 54.201 52.037 0.080 0.000 0.631 717 A CB -0.467 18.616 19.000 0.139 0.000 0.814 717 A HN 0.665 nan 8.150 nan 0.000 0.446 718 Q N -2.387 117.283 119.800 -0.218 0.000 2.123 718 Q HA -0.171 4.196 4.340 0.044 0.000 0.199 718 Q C 1.899 177.927 176.000 0.047 0.000 0.966 718 Q CA 1.338 56.945 55.803 -0.327 0.000 0.845 718 Q CB -0.226 28.171 28.738 -0.568 0.000 0.907 718 Q HN 0.913 nan 8.270 nan 0.000 0.439 719 W N 1.377 122.638 121.300 -0.065 0.000 2.379 719 W HA -0.142 4.544 4.660 0.044 0.000 0.307 719 W C 1.423 177.991 176.519 0.082 0.000 1.200 719 W CA 1.195 58.556 57.345 0.026 0.000 1.297 719 W CB -0.372 29.090 29.460 0.004 0.000 1.140 719 W HN -0.002 nan 8.180 nan 0.000 0.507 720 L N 0.852 121.971 121.223 -0.173 0.000 2.027 720 L HA -0.193 4.174 4.340 0.044 0.000 0.206 720 L C 2.611 179.395 176.870 -0.144 0.000 1.074 720 L CA 1.902 56.519 54.840 -0.371 0.000 0.745 720 L CB -1.140 40.811 42.059 -0.179 0.000 0.898 720 L HN 0.133 nan 8.230 nan 0.000 0.433 721 S N -3.381 112.353 115.700 0.055 0.000 2.631 721 S HA 0.056 4.552 4.470 0.044 0.000 0.217 721 S C 1.204 175.975 174.600 0.285 0.000 0.958 721 S CA 0.474 58.797 58.200 0.205 0.000 0.920 721 S CB 0.369 63.773 63.200 0.340 0.000 0.776 721 S HN 0.308 nan 8.310 nan 0.000 0.517 722 T N -0.145 114.511 114.554 0.169 0.000 3.254 722 T HA 0.274 4.650 4.350 0.044 0.000 0.267 722 T C 1.245 175.996 174.700 0.085 0.000 0.946 722 T CA 0.348 62.551 62.100 0.171 0.000 0.991 722 T CB 0.283 69.265 68.868 0.189 0.000 1.205 722 T HN 0.201 nan 8.240 nan 0.000 0.494 723 V N 1.615 121.550 119.914 0.035 0.000 2.806 723 V HA 0.172 4.319 4.120 0.044 0.000 0.239 723 V C 2.094 178.215 176.094 0.045 0.000 1.113 723 V CA 0.963 63.272 62.300 0.015 0.000 1.137 723 V CB -0.262 31.674 31.823 0.187 0.000 0.865 723 V HN 0.310 nan 8.190 nan 0.000 0.482 724 N N 1.062 119.661 118.700 -0.169 0.000 2.289 724 N HA -0.169 4.598 4.740 0.044 0.000 0.184 724 N C 1.804 177.324 175.510 0.017 0.000 1.016 724 N CA 1.983 54.926 53.050 -0.177 0.000 0.872 724 N CB -0.074 37.955 38.487 -0.764 0.000 0.973 724 N HN 0.650 nan 8.380 nan 0.000 0.433 725 T N -2.278 112.290 114.554 0.024 0.000 2.857 725 T HA -0.097 4.279 4.350 0.044 0.000 0.266 725 T C 1.727 176.570 174.700 0.238 0.000 1.048 725 T CA 0.902 63.080 62.100 0.130 0.000 1.139 725 T CB -0.406 68.567 68.868 0.175 0.000 0.874 725 T HN 0.244 nan 8.240 nan 0.000 0.455 726 Q N 0.253 120.158 119.800 0.176 0.000 2.050 726 Q HA 0.004 4.371 4.340 0.044 0.000 0.202 726 Q C 2.010 178.064 176.000 0.089 0.000 0.980 726 Q CA 1.486 57.408 55.803 0.199 0.000 0.840 726 Q CB -0.417 28.247 28.738 -0.124 0.000 0.898 726 Q HN 0.596 nan 8.270 nan 0.000 0.424 727 F N -0.938 119.099 119.950 0.145 0.000 2.365 727 F HA -0.193 4.361 4.527 0.044 0.000 0.300 727 F C 2.111 177.970 175.800 0.098 0.000 1.090 727 F CA 0.682 58.741 58.000 0.098 0.000 1.408 727 F CB -0.118 38.919 39.000 0.061 0.000 1.060 727 F HN 0.154 nan 8.300 nan 0.000 0.534 728 Y N 0.989 121.381 120.300 0.154 0.000 2.220 728 Y HA -0.211 4.365 4.550 0.044 0.000 0.291 728 Y C 2.398 178.314 175.900 0.027 0.000 1.129 728 Y CA 1.989 60.129 58.100 0.066 0.000 1.161 728 Y CB -0.868 37.603 38.460 0.020 0.000 0.997 728 Y HN -0.086 nan 8.280 nan 0.000 0.522 729 T N 1.277 115.807 114.554 -0.040 0.000 2.746 729 T HA -0.191 4.186 4.350 0.044 0.000 0.267 729 T C 1.955 176.531 174.700 -0.206 0.000 1.039 729 T CA 2.110 64.070 62.100 -0.232 0.000 1.142 729 T CB -0.493 68.139 68.868 -0.393 0.000 0.866 729 T HN 0.361 nan 8.240 nan 0.000 0.444 730 I N 0.662 121.200 120.570 -0.052 0.000 2.286 730 I HA -0.170 4.027 4.170 0.044 0.000 0.248 730 I C 2.567 178.675 176.117 -0.016 0.000 1.115 730 I CA 1.301 62.602 61.300 0.001 0.000 1.392 730 I CB -0.274 37.794 38.000 0.114 0.000 1.065 730 I HN 0.171 nan 8.210 nan 0.000 0.418 731 K N 0.308 120.689 120.400 -0.031 0.000 2.057 731 K HA -0.148 4.199 4.320 0.044 0.000 0.206 731 K C 2.069 178.606 176.600 -0.106 0.000 1.050 731 K CA 1.047 57.305 56.287 -0.049 0.000 0.935 731 K CB -0.042 32.426 32.500 -0.053 0.000 0.715 731 K HN 0.254 nan 8.250 nan 0.000 0.439 732 E N -0.064 119.983 120.200 -0.254 0.000 2.152 732 E HA -0.101 4.276 4.350 0.044 0.000 0.192 732 E C 2.115 178.679 176.600 -0.060 0.000 0.983 732 E CA 0.975 57.247 56.400 -0.212 0.000 0.818 732 E CB -0.107 29.363 29.700 -0.384 0.000 0.758 732 E HN 0.424 nan 8.360 nan 0.000 0.467 733 G N 1.127 109.873 108.800 -0.089 0.000 2.418 733 G HA2 -0.233 3.753 3.960 0.044 0.000 0.217 733 G HA3 -0.233 3.753 3.960 0.044 0.000 0.217 733 G C 1.542 176.438 174.900 -0.006 0.000 1.158 733 G CA 0.625 45.695 45.100 -0.050 0.000 0.771 733 G HN 0.114 nan 8.290 nan 0.000 0.545 734 M N -0.633 118.966 119.600 -0.002 0.000 2.229 734 M HA 0.049 4.555 4.480 0.044 0.000 0.264 734 M C 2.257 178.614 176.300 0.095 0.000 1.063 734 M CA 0.546 55.857 55.300 0.020 0.000 1.114 734 M CB -1.084 31.531 32.600 0.024 0.000 1.387 734 M HN 0.381 nan 8.290 nan 0.000 0.420 735 Y N 1.378 121.663 120.300 -0.025 0.000 2.181 735 Y HA -0.218 4.359 4.550 0.044 0.000 0.288 735 Y C 2.284 178.151 175.900 -0.054 0.000 1.146 735 Y CA 1.862 59.950 58.100 -0.019 0.000 1.164 735 Y CB -0.166 38.265 38.460 -0.049 0.000 0.982 735 Y HN 0.155 nan 8.280 nan 0.000 0.515 736 K N -0.341 120.016 120.400 -0.072 0.000 2.057 736 K HA -0.148 4.199 4.320 0.044 0.000 0.207 736 K C 2.351 178.747 176.600 -0.341 0.000 1.049 736 K CA 1.133 57.221 56.287 -0.331 0.000 0.931 736 K CB -0.398 31.979 32.500 -0.206 0.000 0.714 736 K HN 0.372 nan 8.250 nan 0.000 0.440 737 A N 1.337 124.165 122.820 0.013 0.000 1.877 737 A HA -0.156 4.190 4.320 0.044 0.000 0.216 737 A C 2.119 179.906 177.584 0.338 0.000 1.186 737 A CA 1.365 53.568 52.037 0.278 0.000 0.620 737 A CB -0.701 18.414 19.000 0.191 0.000 0.822 737 A HN 0.170 nan 8.150 nan 0.000 0.443 738 L N -0.272 121.090 121.223 0.232 0.000 2.083 738 L HA -0.194 4.173 4.340 0.044 0.000 0.209 738 L C 2.356 179.340 176.870 0.189 0.000 1.083 738 L CA 1.065 56.071 54.840 0.277 0.000 0.752 738 L CB -0.575 41.611 42.059 0.211 0.000 0.899 738 L HN 0.375 nan 8.230 nan 0.000 0.433 739 N N -0.427 118.230 118.700 -0.072 0.000 2.080 739 N HA -0.186 4.581 4.740 0.044 0.000 0.189 739 N C 1.876 177.407 175.510 0.034 0.000 1.036 739 N CA 1.456 54.426 53.050 -0.133 0.000 0.846 739 N CB -0.474 37.787 38.487 -0.376 0.000 1.015 739 N HN 0.376 nan 8.380 nan 0.000 0.423 740 Y N 1.393 121.746 120.300 0.089 0.000 2.241 740 Y HA -0.180 4.396 4.550 0.044 0.000 0.286 740 Y C 2.480 178.478 175.900 0.163 0.000 1.166 740 Y CA 0.565 58.734 58.100 0.115 0.000 1.203 740 Y CB 0.123 38.661 38.460 0.131 0.000 0.977 740 Y HN 0.098 nan 8.280 nan 0.000 0.529 741 Q N -0.217 119.790 119.800 0.345 0.000 2.079 741 Q HA -0.123 4.244 4.340 0.044 0.000 0.200 741 Q C 2.548 178.745 176.000 0.328 0.000 0.974 741 Q CA 1.300 57.304 55.803 0.335 0.000 0.840 741 Q CB -0.513 28.424 28.738 0.331 0.000 0.898 741 Q HN 0.521 nan 8.270 nan 0.000 0.430 742 A N 0.623 123.560 122.820 0.195 0.000 1.968 742 A HA -0.151 4.196 4.320 0.044 0.000 0.217 742 A C 2.026 179.606 177.584 -0.007 0.000 1.169 742 A CA 0.974 52.927 52.037 -0.140 0.000 0.638 742 A CB -0.272 18.584 19.000 -0.239 0.000 0.812 742 A HN 0.337 nan 8.150 nan 0.000 0.446 743 Q N -0.722 119.151 119.800 0.122 0.000 2.123 743 Q HA -0.053 4.314 4.340 0.044 0.000 0.199 743 Q C 2.390 178.567 176.000 0.296 0.000 0.966 743 Q CA 1.167 57.089 55.803 0.198 0.000 0.845 743 Q CB -0.282 28.599 28.738 0.238 0.000 0.907 743 Q HN 0.683 nan 8.270 nan 0.000 0.439 744 A N 0.695 123.694 122.820 0.298 0.000 1.929 744 A HA -0.140 4.207 4.320 0.044 0.000 0.216 744 A C 1.992 179.639 177.584 0.105 0.000 1.176 744 A CA 0.849 53.022 52.037 0.227 0.000 0.628 744 A CB -0.436 18.692 19.000 0.213 0.000 0.816 744 A HN 0.320 nan 8.150 nan 0.000 0.444 745 L N -0.058 121.229 121.223 0.107 0.000 2.093 745 L HA -0.090 4.277 4.340 0.044 0.000 0.208 745 L C 2.145 179.051 176.870 0.060 0.000 1.085 745 L CA 2.123 56.999 54.840 0.061 0.000 0.755 745 L CB -0.464 41.588 42.059 -0.011 0.000 0.904 745 L HN 0.498 nan 8.230 nan 0.000 0.435 746 E N -0.743 119.491 120.200 0.057 0.000 2.051 746 E HA -0.274 4.102 4.350 0.044 0.000 0.192 746 E C 2.029 178.700 176.600 0.118 0.000 0.991 746 E CA 1.326 57.775 56.400 0.082 0.000 0.799 746 E CB -0.012 29.730 29.700 0.070 0.000 0.748 746 E HN 0.428 nan 8.360 nan 0.000 0.449 747 E N 0.675 120.937 120.200 0.102 0.000 2.204 747 E HA -0.109 4.268 4.350 0.044 0.000 0.194 747 E C 1.763 178.394 176.600 0.052 0.000 0.989 747 E CA 0.620 57.050 56.400 0.050 0.000 0.824 747 E CB -0.015 29.616 29.700 -0.116 0.000 0.756 747 E HN 0.236 nan 8.360 nan 0.000 0.477 748 I N -0.002 120.607 120.570 0.066 0.000 2.202 748 I HA -0.257 3.939 4.170 0.044 0.000 0.242 748 I C 1.999 178.299 176.117 0.304 0.000 1.091 748 I CA 0.978 62.366 61.300 0.147 0.000 1.368 748 I CB -0.194 37.896 38.000 0.151 0.000 1.058 748 I HN 0.168 nan 8.210 nan 0.000 0.410 749 I N 0.613 121.397 120.570 0.357 0.000 2.226 749 I HA -0.299 3.898 4.170 0.044 0.000 0.245 749 I C 2.449 178.837 176.117 0.451 0.000 1.100 749 I CA 1.405 63.008 61.300 0.506 0.000 1.374 749 I CB -0.416 37.841 38.000 0.430 0.000 1.057 749 I HN 0.139 nan 8.210 nan 0.000 0.413 750 K N 0.062 120.640 120.400 0.298 0.000 2.032 750 K HA -0.259 4.088 4.320 0.044 0.000 0.209 750 K C 2.241 178.992 176.600 0.252 0.000 1.048 750 K CA 1.951 58.381 56.287 0.238 0.000 0.927 750 K CB -0.422 32.169 32.500 0.152 0.000 0.712 750 K HN 0.261 nan 8.250 nan 0.000 0.441 751 Y N 1.747 122.109 120.300 0.103 0.000 2.163 751 Y HA -0.181 4.395 4.550 0.044 0.000 0.288 751 Y C 2.086 177.986 175.900 -0.000 0.000 1.136 751 Y CA 1.372 59.491 58.100 0.031 0.000 1.147 751 Y CB 0.137 38.584 38.460 -0.022 0.000 0.987 751 Y HN -0.075 nan 8.280 nan 0.000 0.509 752 R N -0.764 119.776 120.500 0.068 0.000 2.096 752 R HA -0.219 4.148 4.340 0.044 0.000 0.235 752 R C 2.096 178.222 176.300 -0.291 0.000 1.127 752 R CA 1.614 57.634 56.100 -0.134 0.000 0.968 752 R CB -1.562 28.793 30.300 0.091 0.000 0.861 752 R HN 0.509 nan 8.270 nan 0.000 0.440 753 Y N 2.234 122.469 120.300 -0.108 0.000 2.200 753 Y HA -0.176 4.401 4.550 0.044 0.000 0.290 753 Y C 1.630 177.479 175.900 -0.086 0.000 1.137 753 Y CA 1.617 59.685 58.100 -0.052 0.000 1.163 753 Y CB -0.294 38.259 38.460 0.156 0.000 0.988 753 Y HN 0.043 nan 8.280 nan 0.000 0.518 754 N N -0.045 118.594 118.700 -0.102 0.000 2.381 754 N HA -0.132 4.634 4.740 0.044 0.000 0.182 754 N C 1.598 176.899 175.510 -0.348 0.000 1.025 754 N CA 1.134 54.065 53.050 -0.198 0.000 0.888 754 N CB -0.215 38.198 38.487 -0.124 0.000 0.965 754 N HN 0.306 nan 8.380 nan 0.000 0.438 755 I N 0.175 120.421 120.570 -0.540 0.000 2.264 755 I HA -0.227 3.969 4.170 0.044 0.000 0.248 755 I C 0.525 176.350 176.117 -0.488 0.000 1.111 755 I CA 0.717 61.666 61.300 -0.585 0.000 1.382 755 I CB -1.257 36.296 38.000 -0.745 0.000 1.060 755 I HN 0.105 nan 8.210 nan 0.000 0.418 756 Y N 1.631 121.712 120.300 -0.364 0.000 2.459 756 Y HA 0.074 4.650 4.550 0.044 0.000 0.349 756 Y C 1.548 177.280 175.900 -0.280 0.000 1.266 756 Y CA -0.351 57.547 58.100 -0.337 0.000 1.483 756 Y CB 0.228 38.423 38.460 -0.442 0.000 1.362 756 Y HN 0.063 nan 8.280 nan 0.000 0.628 757 S N -0.551 115.129 115.700 -0.033 0.000 2.687 757 S HA 0.212 4.708 4.470 0.044 0.000 0.283 757 S C 0.597 175.142 174.600 -0.092 0.000 1.170 757 S CA -0.857 57.299 58.200 -0.072 0.000 1.008 757 S CB 1.402 64.569 63.200 -0.056 0.000 1.026 757 S HN 0.756 nan 8.310 nan 0.000 0.541 758 E N 0.712 120.865 120.200 -0.079 0.000 2.219 758 E HA -0.196 4.181 4.350 0.044 0.000 0.198 758 E C 1.705 178.265 176.600 -0.067 0.000 0.998 758 E CA 1.308 57.666 56.400 -0.070 0.000 0.818 758 E CB -0.172 29.502 29.700 -0.044 0.000 0.741 758 E HN 0.603 nan 8.360 nan 0.000 0.477 759 K N 0.641 121.003 120.400 -0.064 0.000 2.031 759 K HA -0.126 4.220 4.320 0.044 0.000 0.205 759 K C 2.040 178.587 176.600 -0.087 0.000 1.049 759 K CA 1.153 57.404 56.287 -0.061 0.000 0.939 759 K CB -0.002 32.469 32.500 -0.049 0.000 0.717 759 K HN 0.112 nan 8.250 nan 0.000 0.438 760 E N 0.855 120.984 120.200 -0.119 0.000 2.150 760 E HA -0.135 4.241 4.350 0.044 0.000 0.193 760 E C 1.817 178.250 176.600 -0.279 0.000 0.985 760 E CA 0.983 57.264 56.400 -0.199 0.000 0.814 760 E CB 0.127 29.698 29.700 -0.216 0.000 0.752 760 E HN 0.218 nan 8.360 nan 0.000 0.466 761 K N 0.392 120.638 120.400 -0.256 0.000 2.062 761 K HA -0.041 4.306 4.320 0.044 0.000 0.205 761 K C 2.365 178.930 176.600 -0.058 0.000 1.051 761 K CA 0.998 57.136 56.287 -0.247 0.000 0.941 761 K CB -0.143 32.171 32.500 -0.310 0.000 0.719 761 K HN -0.080 nan 8.250 nan 0.000 0.440 762 S N 1.144 116.816 115.700 -0.046 0.000 2.423 762 S HA -0.070 4.426 4.470 0.044 0.000 0.231 762 S C 1.591 176.188 174.600 -0.006 0.000 1.014 762 S CA 0.928 59.128 58.200 -0.001 0.000 0.965 762 S CB -0.170 63.026 63.200 -0.008 0.000 0.785 762 S HN 0.243 nan 8.310 nan 0.000 0.495 763 N N 1.209 119.886 118.700 -0.038 0.000 2.188 763 N HA 0.002 4.769 4.740 0.044 0.000 0.184 763 N C 0.129 175.628 175.510 -0.018 0.000 1.018 763 N CA 0.843 53.872 53.050 -0.035 0.000 0.858 763 N CB -0.093 38.358 38.487 -0.061 0.000 0.989 763 N HN 0.373 nan 8.380 nan 0.000 0.426 764 I N 1.794 122.356 120.570 -0.014 0.000 2.382 764 I HA 0.190 4.387 4.170 0.044 0.000 0.285 764 I C -0.397 175.763 176.117 0.072 0.000 1.007 764 I CA -0.572 60.740 61.300 0.022 0.000 1.142 764 I CB 0.797 38.812 38.000 0.024 0.000 1.289 764 I HN -0.142 nan 8.210 nan 0.000 0.453 765 N N 6.954 125.684 118.700 0.050 0.000 2.415 765 N HA 0.294 5.060 4.740 0.044 0.000 0.246 765 N C -0.236 175.266 175.510 -0.012 0.000 1.078 765 N CA -0.407 52.676 53.050 0.056 0.000 0.942 765 N CB 1.864 40.377 38.487 0.043 0.000 1.140 765 N HN 0.380 nan 8.380 nan 0.000 0.501 766 I N 1.436 121.959 120.570 -0.078 0.000 2.395 766 I HA 0.025 4.221 4.170 0.044 0.000 0.289 766 I C 0.766 176.599 176.117 -0.473 0.000 1.023 766 I CA -0.400 60.680 61.300 -0.367 0.000 1.350 766 I CB 0.750 38.330 38.000 -0.699 0.000 1.409 766 I HN 0.294 nan 8.210 nan 0.000 0.507 767 D N 5.834 126.031 120.400 -0.339 0.000 2.470 767 D HA 0.122 4.788 4.640 0.044 0.000 0.226 767 D C 0.861 177.018 176.300 -0.238 0.000 1.196 767 D CA -0.020 53.861 54.000 -0.198 0.000 0.979 767 D CB 0.005 40.740 40.800 -0.108 0.000 1.059 767 D HN 0.281 nan 8.370 nan 0.000 0.515 768 F N 1.649 121.582 119.950 -0.029 0.000 2.407 768 F HA -0.051 4.503 4.527 0.044 0.000 0.299 768 F C 2.205 177.985 175.800 -0.034 0.000 1.097 768 F CA 0.183 58.159 58.000 -0.040 0.000 1.422 768 F CB -0.216 38.755 39.000 -0.049 0.000 1.067 768 F HN 0.292 nan 8.300 nan 0.000 0.539 769 N N 0.619 119.395 118.700 0.127 0.000 2.223 769 N HA -0.216 4.551 4.740 0.044 0.000 0.185 769 N C 1.460 176.987 175.510 0.029 0.000 1.016 769 N CA 1.549 54.639 53.050 0.068 0.000 0.863 769 N CB -0.259 38.258 38.487 0.050 0.000 0.983 769 N HN 0.260 nan 8.380 nan 0.000 0.429 770 D N -0.775 119.625 120.400 -0.000 0.000 2.162 770 D HA 0.043 4.710 4.640 0.044 0.000 0.203 770 D C 1.922 178.204 176.300 -0.031 0.000 0.967 770 D CA 0.650 54.636 54.000 -0.023 0.000 0.840 770 D CB 0.057 40.830 40.800 -0.046 0.000 0.972 770 D HN 0.307 nan 8.370 nan 0.000 0.482 771 I N 0.312 120.861 120.570 -0.035 0.000 2.142 771 I HA -0.239 3.958 4.170 0.044 0.000 0.240 771 I C 1.811 177.908 176.117 -0.033 0.000 1.078 771 I CA 1.024 62.296 61.300 -0.047 0.000 1.343 771 I CB -0.414 37.565 38.000 -0.035 0.000 1.046 771 I HN 0.002 nan 8.210 nan 0.000 0.405 772 N N 0.143 118.845 118.700 0.004 0.000 2.223 772 N HA -0.181 4.586 4.740 0.044 0.000 0.185 772 N C 1.948 177.455 175.510 -0.006 0.000 1.016 772 N CA 1.391 54.440 53.050 -0.003 0.000 0.863 772 N CB -0.270 38.229 38.487 0.020 0.000 0.983 772 N HN 0.201 nan 8.380 nan 0.000 0.429 773 S N 0.210 115.910 115.700 -0.000 0.000 2.368 773 S HA -0.013 4.483 4.470 0.044 0.000 0.224 773 S C 1.700 176.300 174.600 -0.001 0.000 1.029 773 S CA 1.031 59.233 58.200 0.003 0.000 0.988 773 S CB -0.001 63.202 63.200 0.004 0.000 0.838 773 S HN 0.188 nan 8.310 nan 0.000 0.462 774 K N 0.309 120.699 120.400 -0.017 0.000 2.057 774 K HA 0.053 4.400 4.320 0.044 0.000 0.206 774 K C 2.072 178.667 176.600 -0.009 0.000 1.050 774 K CA 1.195 57.472 56.287 -0.017 0.000 0.935 774 K CB -0.247 32.229 32.500 -0.040 0.000 0.715 774 K HN 0.371 nan 8.250 nan 0.000 0.439 775 L N 0.989 122.182 121.223 -0.050 0.000 2.072 775 L HA -0.173 4.193 4.340 0.044 0.000 0.205 775 L C 2.410 179.282 176.870 0.004 0.000 1.079 775 L CA 0.998 55.786 54.840 -0.087 0.000 0.752 775 L CB -0.496 41.433 42.059 -0.218 0.000 0.906 775 L HN 0.344 nan 8.230 nan 0.000 0.436 776 N N 0.062 118.767 118.700 0.008 0.000 2.120 776 N HA -0.260 4.507 4.740 0.044 0.000 0.188 776 N C 1.864 177.415 175.510 0.069 0.000 1.024 776 N CA 1.309 54.383 53.050 0.041 0.000 0.852 776 N CB 0.122 38.630 38.487 0.035 0.000 1.003 776 N HN 0.382 nan 8.380 nan 0.000 0.424 777 E N -0.049 120.184 120.200 0.056 0.000 2.106 777 E HA -0.103 4.273 4.350 0.044 0.000 0.192 777 E C 1.897 178.545 176.600 0.079 0.000 0.984 777 E CA 0.943 57.379 56.400 0.060 0.000 0.806 777 E CB -0.254 29.469 29.700 0.039 0.000 0.750 777 E HN 0.465 nan 8.360 nan 0.000 0.458 778 G N 1.581 110.440 108.800 0.099 0.000 2.446 778 G HA2 -0.257 3.729 3.960 0.044 0.000 0.217 778 G HA3 -0.257 3.729 3.960 0.044 0.000 0.217 778 G C 1.610 176.604 174.900 0.156 0.000 1.168 778 G CA 1.012 46.194 45.100 0.136 0.000 0.771 778 G HN 0.245 nan 8.290 nan 0.000 0.551 779 I N 0.843 121.532 120.570 0.198 0.000 2.252 779 I HA -0.142 4.055 4.170 0.044 0.000 0.245 779 I C 2.518 178.734 176.117 0.166 0.000 1.102 779 I CA 0.743 62.157 61.300 0.191 0.000 1.385 779 I CB -0.263 37.833 38.000 0.159 0.000 1.064 779 I HN 0.036 nan 8.210 nan 0.000 0.414 780 N N 0.815 119.601 118.700 0.143 0.000 2.104 780 N HA -0.207 4.559 4.740 0.044 0.000 0.190 780 N C 1.877 177.451 175.510 0.106 0.000 1.024 780 N CA 1.356 54.484 53.050 0.130 0.000 0.853 780 N CB -0.304 38.244 38.487 0.102 0.000 1.008 780 N HN 0.467 nan 8.380 nan 0.000 0.424 781 Q N 0.115 119.969 119.800 0.090 0.000 2.084 781 Q HA 0.015 4.381 4.340 0.044 0.000 0.202 781 Q C 2.104 178.154 176.000 0.083 0.000 0.978 781 Q CA 1.512 57.358 55.803 0.072 0.000 0.844 781 Q CB -0.151 28.619 28.738 0.053 0.000 0.898 781 Q HN 0.400 nan 8.270 nan 0.000 0.426 782 A N 1.034 123.918 122.820 0.106 0.000 1.877 782 A HA -0.180 4.167 4.320 0.044 0.000 0.216 782 A C 2.011 179.676 177.584 0.135 0.000 1.186 782 A CA 1.113 53.230 52.037 0.134 0.000 0.620 782 A CB -0.533 18.576 19.000 0.182 0.000 0.822 782 A HN 0.265 nan 8.150 nan 0.000 0.443 783 I N 0.590 121.250 120.570 0.151 0.000 2.286 783 I HA -0.207 3.990 4.170 0.044 0.000 0.248 783 I C 1.688 177.869 176.117 0.107 0.000 1.115 783 I CA 1.682 63.072 61.300 0.151 0.000 1.392 783 I CB -1.415 36.706 38.000 0.202 0.000 1.065 783 I HN 0.301 nan 8.210 nan 0.000 0.418 784 D N 0.874 121.329 120.400 0.092 0.000 2.117 784 D HA -0.158 4.509 4.640 0.044 0.000 0.197 784 D C 1.886 178.229 176.300 0.071 0.000 0.987 784 D CA 0.995 55.039 54.000 0.073 0.000 0.829 784 D CB -0.363 40.474 40.800 0.062 0.000 0.961 784 D HN 0.282 nan 8.370 nan 0.000 0.460 785 N N 0.339 119.080 118.700 0.067 0.000 2.120 785 N HA -0.069 4.698 4.740 0.044 0.000 0.188 785 N C 2.045 177.601 175.510 0.078 0.000 1.024 785 N CA 0.472 53.554 53.050 0.054 0.000 0.852 785 N CB -0.193 38.309 38.487 0.025 0.000 1.003 785 N HN 0.280 nan 8.380 nan 0.000 0.424 786 I N 1.172 121.791 120.570 0.082 0.000 2.252 786 I HA -0.200 3.996 4.170 0.044 0.000 0.245 786 I C 1.693 177.893 176.117 0.137 0.000 1.102 786 I CA 0.727 62.095 61.300 0.113 0.000 1.385 786 I CB -0.215 37.835 38.000 0.084 0.000 1.064 786 I HN 0.043 nan 8.210 nan 0.000 0.414 787 N N 1.032 119.793 118.700 0.100 0.000 2.069 787 N HA -0.232 4.534 4.740 0.044 0.000 0.191 787 N C 1.660 177.219 175.510 0.082 0.000 1.031 787 N CA 1.586 54.684 53.050 0.082 0.000 0.852 787 N CB -0.781 37.747 38.487 0.068 0.000 1.018 787 N HN 0.318 nan 8.380 nan 0.000 0.423 788 N N 0.157 118.915 118.700 0.095 0.000 2.061 788 N HA -0.170 4.597 4.740 0.044 0.000 0.193 788 N C 1.552 177.137 175.510 0.125 0.000 1.030 788 N CA 1.078 54.187 53.050 0.098 0.000 0.856 788 N CB -0.360 38.183 38.487 0.093 0.000 1.023 788 N HN 0.204 nan 8.380 nan 0.000 0.424 789 F N 0.599 120.546 119.950 -0.005 0.000 2.163 789 F HA 0.055 4.609 4.527 0.045 0.000 0.297 789 F C 1.899 177.692 175.800 -0.011 0.000 1.094 789 F CA 0.961 58.948 58.000 -0.022 0.000 1.290 789 F CB -0.246 38.718 39.000 -0.061 0.000 1.017 789 F HN 0.024 nan 8.300 nan 0.000 0.483 790 I N 0.843 121.287 120.570 -0.209 0.000 2.315 790 I HA -0.243 3.954 4.170 0.044 0.000 0.248 790 I C 1.934 177.868 176.117 -0.305 0.000 1.117 790 I CA 0.988 62.095 61.300 -0.322 0.000 1.404 790 I CB -1.612 36.374 38.000 -0.024 0.000 1.071 790 I HN 0.208 nan 8.210 nan 0.000 0.419 791 N N 1.428 120.062 118.700 -0.110 0.000 2.120 791 N HA -0.121 4.646 4.740 0.044 0.000 0.188 791 N C 2.010 177.500 175.510 -0.034 0.000 1.024 791 N CA 1.616 54.647 53.050 -0.031 0.000 0.852 791 N CB -0.712 37.806 38.487 0.052 0.000 1.003 791 N HN 0.400 nan 8.380 nan 0.000 0.424 792 G N 0.161 108.934 108.800 -0.045 0.000 2.432 792 G HA2 -0.222 3.765 3.960 0.044 0.000 0.219 792 G HA3 -0.222 3.765 3.960 0.044 0.000 0.219 792 G C 1.874 176.747 174.900 -0.045 0.000 1.135 792 G CA 0.845 45.955 45.100 0.016 0.000 0.767 792 G HN 0.348 nan 8.290 nan 0.000 0.550 793 C N -0.079 119.049 119.300 -0.286 0.000 2.446 793 C HA 0.027 4.514 4.460 0.044 0.000 0.277 793 C C 3.326 178.054 174.990 -0.435 0.000 1.275 793 C CA 1.282 60.074 59.018 -0.378 0.000 1.727 793 C CB -0.702 26.623 27.740 -0.693 0.000 2.010 793 C HN 0.462 nan 8.230 nan 0.000 0.486 794 S N 0.216 115.571 115.700 -0.574 0.000 2.383 794 S HA -0.111 4.385 4.470 0.044 0.000 0.227 794 S C 1.764 176.565 174.600 0.335 0.000 1.026 794 S CA 1.668 59.766 58.200 -0.169 0.000 0.981 794 S CB -0.092 63.111 63.200 0.005 0.000 0.818 794 S HN 0.422 nan 8.310 nan 0.000 0.472 795 V N 0.790 120.807 119.914 0.171 0.000 2.488 795 V HA -0.038 4.109 4.120 0.044 0.000 0.246 795 V C 2.586 178.592 176.094 -0.147 0.000 1.046 795 V CA 1.657 63.961 62.300 0.007 0.000 1.053 795 V CB -0.921 30.965 31.823 0.105 0.000 0.679 795 V HN 0.566 nan 8.190 nan 0.000 0.458 796 S N -0.509 115.185 115.700 -0.011 0.000 2.359 796 S HA -0.310 4.187 4.470 0.044 0.000 0.223 796 S C 2.029 176.586 174.600 -0.071 0.000 1.039 796 S CA 2.185 60.379 58.200 -0.010 0.000 1.042 796 S CB -0.505 62.777 63.200 0.135 0.000 0.915 796 S HN 0.650 nan 8.310 nan 0.000 0.439 797 Y N 1.232 121.495 120.300 -0.061 0.000 2.256 797 Y HA -0.082 4.494 4.550 0.044 0.000 0.288 797 Y C 2.061 177.886 175.900 -0.125 0.000 1.155 797 Y CA 1.683 59.775 58.100 -0.014 0.000 1.203 797 Y CB -0.346 38.221 38.460 0.178 0.000 0.980 797 Y HN 0.378 nan 8.280 nan 0.000 0.530 798 L N -0.660 120.444 121.223 -0.198 0.000 2.005 798 L HA -0.203 4.163 4.340 0.044 0.000 0.207 798 L C 1.966 178.542 176.870 -0.491 0.000 1.072 798 L CA 1.811 56.326 54.840 -0.541 0.000 0.744 798 L CB -0.561 40.783 42.059 -1.192 0.000 0.895 798 L HN 0.153 nan 8.230 nan 0.000 0.433 799 M N -0.822 118.491 119.600 -0.479 0.000 2.419 799 M HA -0.057 4.450 4.480 0.044 0.000 0.264 799 M C 1.931 178.029 176.300 -0.337 0.000 1.082 799 M CA 1.337 56.371 55.300 -0.442 0.000 1.119 799 M CB -0.762 31.413 32.600 -0.709 0.000 1.398 799 M HN 0.298 nan 8.290 nan 0.000 0.453 800 K N -0.676 119.527 120.400 -0.327 0.000 2.350 800 K HA 0.095 4.442 4.320 0.044 0.000 0.196 800 K C 1.423 177.840 176.600 -0.305 0.000 1.084 800 K CA 0.292 56.430 56.287 -0.248 0.000 0.967 800 K CB 0.751 33.147 32.500 -0.173 0.000 0.950 800 K HN 0.091 nan 8.250 nan 0.000 0.512 801 K N -0.186 119.929 120.400 -0.474 0.000 2.373 801 K HA 0.304 4.651 4.320 0.044 0.000 0.200 801 K C 1.445 177.764 176.600 -0.468 0.000 1.054 801 K CA 0.285 56.224 56.287 -0.579 0.000 1.065 801 K CB 0.887 32.708 32.500 -1.131 0.000 0.886 801 K HN 0.101 nan 8.250 nan 0.000 0.546 802 M N -0.629 118.735 119.600 -0.393 0.000 2.902 802 M HA 0.151 4.658 4.480 0.044 0.000 0.225 802 M C 1.508 177.650 176.300 -0.263 0.000 1.711 802 M CA 0.176 55.305 55.300 -0.285 0.000 1.213 802 M CB 0.198 32.653 32.600 -0.242 0.000 1.265 802 M HN -0.156 nan 8.290 nan 0.000 0.577 803 I N 1.368 121.750 120.570 -0.314 0.000 2.179 803 I HA -0.136 4.061 4.170 0.044 0.000 0.242 803 I C -0.599 175.427 176.117 -0.152 0.000 1.088 803 I CA 1.850 62.981 61.300 -0.281 0.000 1.357 803 I CB -2.443 35.320 38.000 -0.395 0.000 1.051 803 I HN 0.114 nan 8.210 nan 0.000 0.409 804 P HA -0.108 nan 4.420 nan 0.000 0.218 804 P C 2.192 179.434 177.300 -0.098 0.000 1.148 804 P CA 1.201 64.248 63.100 -0.089 0.000 0.822 804 P CB -0.043 31.598 31.700 -0.098 0.000 0.784 805 L N -1.337 119.808 121.223 -0.131 0.000 2.093 805 L HA -0.097 4.269 4.340 0.044 0.000 0.208 805 L C 2.432 179.217 176.870 -0.141 0.000 1.085 805 L CA 1.488 56.252 54.840 -0.127 0.000 0.755 805 L CB -1.172 40.807 42.059 -0.134 0.000 0.904 805 L HN -0.032 nan 8.230 nan 0.000 0.435 806 A N -0.126 122.596 122.820 -0.164 0.000 1.897 806 A HA -0.086 4.261 4.320 0.044 0.000 0.215 806 A C 2.341 179.761 177.584 -0.273 0.000 1.181 806 A CA 1.194 53.100 52.037 -0.219 0.000 0.620 806 A CB -0.656 18.210 19.000 -0.224 0.000 0.821 806 A HN 0.153 nan 8.150 nan 0.000 0.443 807 V N 0.181 119.992 119.914 -0.171 0.000 2.287 807 V HA -0.313 3.834 4.120 0.044 0.000 0.248 807 V C 2.487 178.493 176.094 -0.147 0.000 1.053 807 V CA 2.395 64.614 62.300 -0.135 0.000 1.027 807 V CB -0.797 31.074 31.823 0.081 0.000 0.646 807 V HN 0.729 nan 8.190 nan 0.000 0.447 808 E N 0.083 120.223 120.200 -0.100 0.000 2.049 808 E HA -0.279 4.098 4.350 0.044 0.000 0.198 808 E C 2.333 178.869 176.600 -0.107 0.000 1.007 808 E CA 1.624 57.977 56.400 -0.077 0.000 0.809 808 E CB -0.068 29.589 29.700 -0.070 0.000 0.749 808 E HN 0.531 nan 8.360 nan 0.000 0.450 809 K N -0.033 120.273 120.400 -0.156 0.000 2.155 809 K HA -0.085 4.262 4.320 0.044 0.000 0.203 809 K C 2.248 178.724 176.600 -0.206 0.000 1.052 809 K CA 0.620 56.812 56.287 -0.158 0.000 0.948 809 K CB -0.011 32.388 32.500 -0.168 0.000 0.728 809 K HN 0.231 nan 8.250 nan 0.000 0.448 810 L N 0.743 121.729 121.223 -0.394 0.000 2.156 810 L HA -0.123 4.244 4.340 0.044 0.000 0.208 810 L C 2.169 178.893 176.870 -0.243 0.000 1.095 810 L CA 0.722 55.179 54.840 -0.639 0.000 0.770 810 L CB -0.234 40.806 42.059 -1.700 0.000 0.914 810 L HN 0.128 nan 8.230 nan 0.000 0.439 811 L N -0.711 120.457 121.223 -0.092 0.000 2.141 811 L HA -0.180 4.187 4.340 0.044 0.000 0.209 811 L C 2.106 179.002 176.870 0.044 0.000 1.094 811 L CA 0.767 55.669 54.840 0.102 0.000 0.763 811 L CB -0.539 41.582 42.059 0.103 0.000 0.908 811 L HN 0.254 nan 8.230 nan 0.000 0.437 812 D N -0.025 120.376 120.400 0.001 0.000 2.117 812 D HA -0.226 4.440 4.640 0.044 0.000 0.197 812 D C 1.891 178.205 176.300 0.024 0.000 0.987 812 D CA 1.193 55.195 54.000 0.002 0.000 0.829 812 D CB -0.243 40.550 40.800 -0.011 0.000 0.961 812 D HN 0.214 nan 8.370 nan 0.000 0.460 813 F N 2.161 122.044 119.950 -0.111 0.000 2.126 813 F HA -0.204 4.343 4.527 0.033 0.000 0.299 813 F C 1.659 177.415 175.800 -0.073 0.000 1.096 813 F CA 1.411 59.339 58.000 -0.120 0.000 1.255 813 F CB -0.291 38.597 39.000 -0.186 0.000 0.997 813 F HN -0.219 nan 8.300 nan 0.000 0.479 814 D N 0.361 120.616 120.400 -0.241 0.000 2.104 814 D HA -0.202 4.465 4.640 0.044 0.000 0.194 814 D C 1.925 178.092 176.300 -0.221 0.000 0.994 814 D CA 1.652 55.503 54.000 -0.247 0.000 0.830 814 D CB -0.552 40.284 40.800 0.061 0.000 0.959 814 D HN 0.308 nan 8.370 nan 0.000 0.452 815 N N -0.597 118.032 118.700 -0.119 0.000 2.142 815 N HA -0.084 4.683 4.740 0.044 0.000 0.186 815 N C 1.708 177.153 175.510 -0.109 0.000 1.023 815 N CA 1.353 54.352 53.050 -0.086 0.000 0.852 815 N CB -0.495 37.968 38.487 -0.040 0.000 0.998 815 N HN 0.121 nan 8.380 nan 0.000 0.424 816 T N 0.841 115.318 114.554 -0.128 0.000 2.746 816 T HA -0.099 4.278 4.350 0.044 0.000 0.267 816 T C 1.819 176.412 174.700 -0.177 0.000 1.039 816 T CA 0.668 62.702 62.100 -0.110 0.000 1.142 816 T CB -0.323 68.512 68.868 -0.056 0.000 0.866 816 T HN 0.084 nan 8.240 nan 0.000 0.444 817 L N 1.075 122.082 121.223 -0.359 0.000 2.109 817 L HA 0.137 4.503 4.340 0.044 0.000 0.207 817 L C 2.326 179.064 176.870 -0.221 0.000 1.086 817 L CA 1.727 56.320 54.840 -0.411 0.000 0.760 817 L CB -0.507 41.074 42.059 -0.797 0.000 0.910 817 L HN 0.062 nan 8.230 nan 0.000 0.437 818 K N -0.367 119.928 120.400 -0.177 0.000 2.032 818 K HA -0.268 4.078 4.320 0.044 0.000 0.209 818 K C 2.316 178.887 176.600 -0.048 0.000 1.048 818 K CA 1.868 58.102 56.287 -0.088 0.000 0.927 818 K CB -0.161 32.299 32.500 -0.067 0.000 0.712 818 K HN 0.263 nan 8.250 nan 0.000 0.441 819 K N 0.619 120.991 120.400 -0.047 0.000 2.063 819 K HA -0.224 4.122 4.320 0.044 0.000 0.208 819 K C 2.011 178.614 176.600 0.005 0.000 1.048 819 K CA 1.688 57.966 56.287 -0.016 0.000 0.928 819 K CB -0.202 32.287 32.500 -0.018 0.000 0.713 819 K HN 0.087 nan 8.250 nan 0.000 0.442 820 N N 1.254 119.948 118.700 -0.011 0.000 2.018 820 N HA -0.190 4.577 4.740 0.044 0.000 0.196 820 N C 1.892 177.441 175.510 0.065 0.000 1.043 820 N CA 1.626 54.690 53.050 0.023 0.000 0.856 820 N CB -0.377 38.103 38.487 -0.011 0.000 1.042 820 N HN 0.214 nan 8.380 nan 0.000 0.423 821 L N 0.371 121.612 121.223 0.030 0.000 2.017 821 L HA -0.135 4.231 4.340 0.044 0.000 0.208 821 L C 2.461 179.411 176.870 0.134 0.000 1.073 821 L CA 0.811 55.697 54.840 0.076 0.000 0.745 821 L CB -0.480 41.590 42.059 0.018 0.000 0.894 821 L HN 0.203 nan 8.230 nan 0.000 0.432 822 L N -0.385 120.883 121.223 0.075 0.000 2.042 822 L HA -0.267 4.100 4.340 0.044 0.000 0.210 822 L C 2.472 179.390 176.870 0.079 0.000 1.076 822 L CA 1.558 56.438 54.840 0.067 0.000 0.749 822 L CB -0.857 41.222 42.059 0.033 0.000 0.893 822 L HN 0.467 nan 8.230 nan 0.000 0.432 823 N N -0.222 118.527 118.700 0.083 0.000 2.166 823 N HA -0.266 4.500 4.740 0.044 0.000 0.186 823 N C 2.081 177.660 175.510 0.116 0.000 1.019 823 N CA 1.341 54.439 53.050 0.080 0.000 0.856 823 N CB -0.012 38.519 38.487 0.073 0.000 0.993 823 N HN 0.325 nan 8.380 nan 0.000 0.426 824 Y N 1.617 121.938 120.300 0.034 0.000 2.163 824 Y HA -0.044 4.524 4.550 0.031 0.000 0.288 824 Y C 2.281 178.216 175.900 0.057 0.000 1.136 824 Y CA 1.350 59.480 58.100 0.050 0.000 1.147 824 Y CB -0.315 38.181 38.460 0.060 0.000 0.987 824 Y HN 0.006 nan 8.280 nan 0.000 0.509 825 I N 0.139 120.789 120.570 0.134 0.000 2.264 825 I HA -0.328 3.869 4.170 0.044 0.000 0.248 825 I C 1.960 178.065 176.117 -0.020 0.000 1.111 825 I CA 1.584 62.911 61.300 0.045 0.000 1.382 825 I CB -0.468 37.590 38.000 0.096 0.000 1.060 825 I HN 0.216 nan 8.210 nan 0.000 0.418 826 D N 0.870 121.268 120.400 -0.002 0.000 2.123 826 D HA -0.188 4.478 4.640 0.044 0.000 0.196 826 D C 2.085 178.352 176.300 -0.055 0.000 0.992 826 D CA 1.316 55.304 54.000 -0.021 0.000 0.833 826 D CB -0.176 40.624 40.800 -0.000 0.000 0.954 826 D HN 0.414 nan 8.370 nan 0.000 0.455 827 E N -0.310 119.847 120.200 -0.071 0.000 2.347 827 E HA -0.060 4.317 4.350 0.044 0.000 0.196 827 E C 0.598 177.129 176.600 -0.114 0.000 1.008 827 E CA 0.466 56.816 56.400 -0.084 0.000 0.852 827 E CB 0.033 29.692 29.700 -0.068 0.000 0.783 827 E HN 0.249 nan 8.360 nan 0.000 0.505 828 N N -0.016 118.593 118.700 -0.151 0.000 2.204 828 N HA -0.003 4.764 4.740 0.044 0.000 0.219 828 N C 0.756 176.193 175.510 -0.121 0.000 1.151 828 N CA -0.064 52.933 53.050 -0.087 0.000 0.867 828 N CB 0.495 38.925 38.487 -0.095 0.000 1.043 828 N HN 0.100 nan 8.380 nan 0.000 0.516 829 K N 0.278 120.595 120.400 -0.138 0.000 2.211 829 K HA -0.145 4.201 4.320 0.044 0.000 0.204 829 K C 1.541 178.043 176.600 -0.164 0.000 1.047 829 K CA 0.968 57.190 56.287 -0.109 0.000 0.935 829 K CB -0.104 32.347 32.500 -0.081 0.000 0.728 829 K HN 0.104 nan 8.250 nan 0.000 0.452 830 L N 0.856 121.879 121.223 -0.333 0.000 2.072 830 L HA -0.078 4.289 4.340 0.044 0.000 0.205 830 L C 1.723 178.388 176.870 -0.343 0.000 1.079 830 L CA 1.505 56.094 54.840 -0.419 0.000 0.752 830 L CB -0.453 41.215 42.059 -0.652 0.000 0.906 830 L HN 0.229 nan 8.230 nan 0.000 0.436 831 Y N -1.457 118.829 120.300 -0.023 0.000 2.544 831 Y HA 0.105 4.678 4.550 0.040 0.000 0.286 831 Y C 1.873 177.768 175.900 -0.008 0.000 1.141 831 Y CA -0.030 58.061 58.100 -0.015 0.000 1.299 831 Y CB -0.202 38.249 38.460 -0.013 0.000 1.030 831 Y HN 0.073 nan 8.280 nan 0.000 0.543 832 L N 0.300 121.569 121.223 0.076 0.000 2.611 832 L HA 0.012 4.379 4.340 0.044 0.000 0.229 832 L C 0.499 177.386 176.870 0.027 0.000 1.137 832 L CA -0.202 54.674 54.840 0.060 0.000 0.901 832 L CB -0.239 41.851 42.059 0.052 0.000 1.098 832 L HN 0.175 nan 8.230 nan 0.000 0.456 833 I N 0.152 120.727 120.570 0.008 0.000 4.909 833 I HA -0.346 3.851 4.170 0.044 0.000 0.038 833 I C 1.428 177.539 176.117 -0.009 0.000 0.635 833 I CA 1.685 62.982 61.300 -0.006 0.000 0.201 833 I CB -1.849 36.151 38.000 0.000 0.000 0.318 833 I HN 0.282 nan 8.210 nan 0.000 0.151 834 G N 0.578 109.374 108.800 -0.006 0.000 3.518 834 G HA2 0.322 4.309 3.960 0.044 0.000 0.273 834 G HA3 0.322 4.309 3.960 0.044 0.000 0.273 834 G C 0.720 175.628 174.900 0.014 0.000 1.199 834 G CA 0.753 45.852 45.100 -0.001 0.000 0.899 834 G HN 0.848 nan 8.290 nan 0.000 0.533 835 S N -1.280 114.435 115.700 0.025 0.000 2.593 835 S HA 0.475 4.972 4.470 0.044 0.000 0.236 835 S C 1.965 176.636 174.600 0.118 0.000 0.991 835 S CA 0.620 58.855 58.200 0.059 0.000 0.963 835 S CB 0.853 64.063 63.200 0.017 0.000 0.865 835 S HN 0.301 nan 8.310 nan 0.000 0.488 836 A N 2.341 125.207 122.820 0.077 0.000 1.930 836 A HA 0.001 4.348 4.320 0.044 0.000 0.217 836 A C 2.209 179.842 177.584 0.082 0.000 1.175 836 A CA 1.101 53.181 52.037 0.071 0.000 0.627 836 A CB -0.375 18.643 19.000 0.031 0.000 0.815 836 A HN 0.500 nan 8.150 nan 0.000 0.443 837 E N -1.288 118.962 120.200 0.084 0.000 2.152 837 E HA -0.164 4.213 4.350 0.044 0.000 0.192 837 E C 1.727 178.387 176.600 0.100 0.000 0.983 837 E CA 1.058 57.503 56.400 0.075 0.000 0.818 837 E CB -0.417 29.322 29.700 0.065 0.000 0.758 837 E HN 0.801 nan 8.360 nan 0.000 0.467 838 Y N 2.145 122.455 120.300 0.017 0.000 2.145 838 Y HA -0.190 4.387 4.550 0.044 0.000 0.286 838 Y C 2.041 177.957 175.900 0.026 0.000 1.145 838 Y CA 1.898 60.010 58.100 0.020 0.000 1.148 838 Y CB 0.070 38.541 38.460 0.019 0.000 0.981 838 Y HN 0.009 nan 8.280 nan 0.000 0.507 839 E N -0.498 119.778 120.200 0.126 0.000 2.208 839 E HA -0.172 4.204 4.350 0.044 0.000 0.193 839 E C 2.024 178.626 176.600 0.005 0.000 0.988 839 E CA 0.755 57.187 56.400 0.052 0.000 0.828 839 E CB -0.019 29.756 29.700 0.125 0.000 0.763 839 E HN 0.234 nan 8.360 nan 0.000 0.478 840 K N 0.663 121.074 120.400 0.018 0.000 2.009 840 K HA -0.164 4.183 4.320 0.044 0.000 0.210 840 K C 2.224 178.811 176.600 -0.022 0.000 1.049 840 K CA 1.897 58.190 56.287 0.009 0.000 0.929 840 K CB -0.157 32.354 32.500 0.017 0.000 0.714 840 K HN 0.105 nan 8.250 nan 0.000 0.440 841 S N 0.163 115.828 115.700 -0.057 0.000 2.406 841 S HA -0.098 4.398 4.470 0.044 0.000 0.228 841 S C 1.953 176.496 174.600 -0.095 0.000 1.020 841 S CA 0.924 59.080 58.200 -0.074 0.000 0.965 841 S CB -0.184 62.962 63.200 -0.091 0.000 0.798 841 S HN 0.287 nan 8.310 nan 0.000 0.488 842 K N 1.328 121.638 120.400 -0.150 0.000 2.032 842 K HA -0.084 4.262 4.320 0.044 0.000 0.209 842 K C 1.958 178.545 176.600 -0.021 0.000 1.048 842 K CA 1.759 57.974 56.287 -0.121 0.000 0.927 842 K CB -0.473 31.925 32.500 -0.170 0.000 0.712 842 K HN 0.315 nan 8.250 nan 0.000 0.441 843 V N 1.767 121.671 119.914 -0.016 0.000 2.295 843 V HA -0.248 3.898 4.120 0.044 0.000 0.246 843 V C 1.903 178.019 176.094 0.037 0.000 1.049 843 V CA 2.158 64.467 62.300 0.015 0.000 1.024 843 V CB -0.776 31.052 31.823 0.007 0.000 0.648 843 V HN 0.418 nan 8.190 nan 0.000 0.447 844 N N -0.047 118.659 118.700 0.009 0.000 2.104 844 N HA -0.195 4.571 4.740 0.044 0.000 0.190 844 N C 1.873 177.388 175.510 0.008 0.000 1.024 844 N CA 1.513 54.565 53.050 0.004 0.000 0.853 844 N CB -0.248 38.234 38.487 -0.010 0.000 1.008 844 N HN 0.420 nan 8.380 nan 0.000 0.424 845 K N -0.643 119.763 120.400 0.009 0.000 2.025 845 K HA -0.166 4.181 4.320 0.044 0.000 0.207 845 K C 1.944 178.558 176.600 0.022 0.000 1.049 845 K CA 1.019 57.309 56.287 0.004 0.000 0.933 845 K CB -0.277 32.220 32.500 -0.005 0.000 0.714 845 K HN 0.240 nan 8.250 nan 0.000 0.438 846 Y N 1.351 121.616 120.300 -0.057 0.000 2.181 846 Y HA -0.122 4.454 4.550 0.044 0.000 0.288 846 Y C 1.587 177.446 175.900 -0.069 0.000 1.146 846 Y CA 1.436 59.502 58.100 -0.057 0.000 1.164 846 Y CB 0.053 38.486 38.460 -0.045 0.000 0.982 846 Y HN 0.008 nan 8.280 nan 0.000 0.515 847 L N 0.411 121.682 121.223 0.080 0.000 2.645 847 L HA -0.028 4.339 4.340 0.044 0.000 0.235 847 L C 1.920 178.755 176.870 -0.059 0.000 1.150 847 L CA 0.586 55.427 54.840 0.001 0.000 0.911 847 L CB -0.274 41.803 42.059 0.030 0.000 1.077 847 L HN 0.134 nan 8.230 nan 0.000 0.438 848 K N -0.513 119.835 120.400 -0.086 0.000 2.323 848 K HA 0.072 4.419 4.320 0.044 0.000 0.197 848 K C 0.248 176.772 176.600 -0.127 0.000 1.043 848 K CA 0.369 56.609 56.287 -0.079 0.000 0.997 848 K CB 0.504 32.969 32.500 -0.058 0.000 0.807 848 K HN 0.126 nan 8.250 nan 0.000 0.497 849 T N 2.354 116.777 114.554 -0.219 0.000 2.767 849 T HA 0.355 4.732 4.350 0.044 0.000 0.284 849 T C 0.051 174.526 174.700 -0.376 0.000 0.973 849 T CA -0.634 61.304 62.100 -0.269 0.000 0.996 849 T CB 0.943 69.625 68.868 -0.310 0.000 0.927 849 T HN 0.159 nan 8.240 nan 0.000 0.456 850 I N 0.309 120.668 120.570 -0.351 0.000 2.607 850 I HA 0.598 4.795 4.170 0.044 0.000 0.305 850 I C 0.101 175.948 176.117 -0.450 0.000 0.995 850 I CA -1.363 59.578 61.300 -0.597 0.000 1.148 850 I CB 1.531 39.199 38.000 -0.554 0.000 1.323 850 I HN 0.524 nan 8.210 nan 0.000 0.461 851 M N 6.475 125.734 119.600 -0.568 0.000 2.194 851 M HA 0.374 4.880 4.480 0.044 0.000 0.347 851 M C -2.372 174.018 176.300 0.151 0.000 1.439 851 M CA -1.458 53.764 55.300 -0.131 0.000 1.131 851 M CB 0.465 33.072 32.600 0.013 0.000 1.733 851 M HN 0.488 nan 8.290 nan 0.000 0.467 852 P HA 0.132 nan 4.420 nan 0.000 0.277 852 P C -1.120 176.249 177.300 0.115 0.000 1.240 852 P CA -0.257 62.935 63.100 0.154 0.000 0.798 852 P CB 0.473 32.216 31.700 0.071 0.000 0.979 853 F N 2.105 121.950 119.950 -0.175 0.000 2.427 853 F HA 0.344 4.897 4.527 0.044 0.000 0.352 853 F C -0.109 175.640 175.800 -0.083 0.000 1.100 853 F CA -0.052 57.653 58.000 -0.492 0.000 1.191 853 F CB 0.364 38.922 39.000 -0.738 0.000 1.128 853 F HN 0.147 nan 8.300 nan 0.000 0.533 854 D N 5.744 125.580 120.400 -0.940 0.000 2.620 854 D HA 0.147 4.813 4.640 0.044 0.000 0.252 854 D C 0.189 175.758 176.300 -1.218 0.000 1.207 854 D CA -0.450 53.085 54.000 -0.776 0.000 0.884 854 D CB 1.488 42.119 40.800 -0.282 0.000 1.262 854 D HN 0.582 nan 8.370 nan 0.000 0.552 855 L N 3.586 123.832 121.223 -1.627 0.000 2.376 855 L HA -0.014 4.352 4.340 0.044 0.000 0.219 855 L C 1.937 178.581 176.870 -0.376 0.000 1.133 855 L CA 1.680 55.922 54.840 -0.995 0.000 0.816 855 L CB -0.470 40.918 42.059 -1.118 0.000 0.933 855 L HN 0.511 nan 8.230 nan 0.000 0.449 856 S N -1.430 114.073 115.700 -0.329 0.000 2.474 856 S HA -0.117 4.380 4.470 0.044 0.000 0.235 856 S C 1.953 176.441 174.600 -0.185 0.000 0.997 856 S CA 1.000 59.106 58.200 -0.156 0.000 0.949 856 S CB -0.799 62.347 63.200 -0.089 0.000 0.766 856 S HN 0.508 nan 8.310 nan 0.000 0.517 857 I N -0.278 120.099 120.570 -0.322 0.000 2.493 857 I HA -0.117 4.080 4.170 0.044 0.000 0.254 857 I C 1.495 177.309 176.117 -0.506 0.000 1.160 857 I CA 1.249 62.260 61.300 -0.483 0.000 1.445 857 I CB -0.219 37.338 38.000 -0.737 0.000 1.086 857 I HN 0.313 nan 8.210 nan 0.000 0.433 858 Y N -1.185 119.082 120.300 -0.055 0.000 2.444 858 Y HA 0.234 4.810 4.550 0.043 0.000 0.249 858 Y C 0.818 176.740 175.900 0.036 0.000 1.134 858 Y CA -0.104 58.009 58.100 0.022 0.000 1.261 858 Y CB 0.678 39.184 38.460 0.077 0.000 1.143 858 Y HN -0.123 nan 8.280 nan 0.000 0.523 859 T N 1.006 115.627 114.554 0.112 0.000 3.109 859 T HA 0.357 4.734 4.350 0.044 0.000 0.311 859 T C -1.194 173.530 174.700 0.040 0.000 1.011 859 T CA -0.789 61.365 62.100 0.091 0.000 1.026 859 T CB 0.184 69.129 68.868 0.130 0.000 1.047 859 T HN -0.078 nan 8.240 nan 0.000 0.448 860 N N 2.899 121.618 118.700 0.031 0.000 2.515 860 N HA 0.324 5.090 4.740 0.044 0.000 0.279 860 N C -0.300 175.224 175.510 0.023 0.000 1.164 860 N CA -0.227 52.832 53.050 0.015 0.000 0.982 860 N CB 0.788 39.280 38.487 0.009 0.000 1.170 860 N HN 0.909 nan 8.380 nan 0.000 0.474 861 D N -0.411 120.000 120.400 0.017 0.000 2.971 861 D HA -0.197 4.470 4.640 0.044 0.000 0.212 861 D C -1.125 175.194 176.300 0.032 0.000 1.243 861 D CA 1.077 55.090 54.000 0.021 0.000 0.781 861 D CB -0.551 40.258 40.800 0.015 0.000 0.894 861 D HN 0.392 nan 8.370 nan 0.000 0.392 862 T N 1.881 116.461 114.554 0.042 0.000 2.901 862 T HA 0.471 4.847 4.350 0.044 0.000 0.293 862 T C 1.531 176.270 174.700 0.065 0.000 1.084 862 T CA -0.790 61.344 62.100 0.057 0.000 1.008 862 T CB 1.333 70.245 68.868 0.072 0.000 1.170 862 T HN 0.144 nan 8.240 nan 0.000 0.509 863 I N 0.743 121.356 120.570 0.073 0.000 3.603 863 I HA 0.060 4.257 4.170 0.044 0.000 0.297 863 I C 1.429 177.609 176.117 0.105 0.000 1.269 863 I CA 0.387 61.734 61.300 0.078 0.000 1.361 863 I CB -0.066 37.975 38.000 0.068 0.000 1.063 863 I HN 0.415 nan 8.210 nan 0.000 0.448 864 L N 0.467 121.766 121.223 0.128 0.000 2.291 864 L HA -0.069 4.297 4.340 0.044 0.000 0.214 864 L C 2.246 179.233 176.870 0.196 0.000 1.120 864 L CA 1.311 56.257 54.840 0.177 0.000 0.799 864 L CB -0.341 41.853 42.059 0.226 0.000 0.925 864 L HN 0.249 nan 8.230 nan 0.000 0.446 865 I N -0.443 120.224 120.570 0.162 0.000 2.394 865 I HA -0.255 3.942 4.170 0.044 0.000 0.251 865 I C 2.454 178.691 176.117 0.201 0.000 1.136 865 I CA 1.028 62.444 61.300 0.193 0.000 1.425 865 I CB 0.237 38.314 38.000 0.128 0.000 1.079 865 I HN 0.319 nan 8.210 nan 0.000 0.425 866 E N 0.821 121.103 120.200 0.136 0.000 2.110 866 E HA -0.248 4.129 4.350 0.044 0.000 0.193 866 E C 2.128 178.794 176.600 0.110 0.000 0.988 866 E CA 1.662 58.121 56.400 0.098 0.000 0.804 866 E CB -0.107 29.636 29.700 0.071 0.000 0.745 866 E HN 0.327 nan 8.360 nan 0.000 0.458 867 M N -0.406 119.288 119.600 0.157 0.000 2.132 867 M HA -0.065 4.441 4.480 0.044 0.000 0.263 867 M C 2.181 178.658 176.300 0.295 0.000 1.065 867 M CA 1.131 56.548 55.300 0.195 0.000 1.122 867 M CB -0.995 31.732 32.600 0.211 0.000 1.365 867 M HN 0.236 nan 8.290 nan 0.000 0.411 868 F N 1.799 121.839 119.950 0.150 0.000 2.186 868 F HA -0.141 4.413 4.527 0.044 0.000 0.299 868 F C 1.667 177.561 175.800 0.158 0.000 1.090 868 F CA 1.565 59.653 58.000 0.147 0.000 1.307 868 F CB -0.705 38.316 39.000 0.035 0.000 1.019 868 F HN 0.253 nan 8.300 nan 0.000 0.489 869 N N 0.072 118.702 118.700 -0.116 0.000 2.550 869 N HA -0.129 4.638 4.740 0.044 0.000 0.186 869 N C 1.618 177.022 175.510 -0.177 0.000 1.110 869 N CA 0.346 53.255 53.050 -0.235 0.000 0.912 869 N CB -0.142 38.304 38.487 -0.068 0.000 0.968 869 N HN 0.302 nan 8.380 nan 0.000 0.448 870 K N 0.050 120.383 120.400 -0.112 0.000 2.296 870 K HA -0.027 4.319 4.320 0.044 0.000 0.200 870 K C -0.368 176.064 176.600 -0.280 0.000 1.048 870 K CA 0.488 56.666 56.287 -0.181 0.000 0.966 870 K CB 0.183 32.560 32.500 -0.204 0.000 0.754 870 K HN 0.136 nan 8.250 nan 0.000 0.466 871 Y N 1.354 121.529 120.300 -0.209 0.000 2.307 871 Y HA 0.076 4.652 4.550 0.045 0.000 0.324 871 Y C 0.680 176.467 175.900 -0.188 0.000 1.238 871 Y CA -0.856 57.137 58.100 -0.178 0.000 1.280 871 Y CB 0.630 38.991 38.460 -0.164 0.000 1.248 871 Y HN 0.006 nan 8.280 nan 0.000 0.508 872 N N 0.000 118.723 118.700 0.039 0.000 1.763 872 N HA 0.000 4.767 4.740 0.044 0.000 0.220 872 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 872 N CB 0.000 38.490 38.487 0.006 0.000 1.341 872 N HN 0.000 nan 8.380 nan 0.000 0.667