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 1m33_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIWWQTKGQG NVHLVLLHGW GLNAEVWRCI DEELSSHFTL HLVDLPGFGR DATA SEQUENCE SRGFGALSLA DXAEAVLQQA PDKAIWLGWS LGGLVASQIA LTHPERVRAL DATA SEQUENCE VTVASSPCFS ARDEWPGIKP DVLAGFQQQL SDDQQRTVER FLALQTXGTE DATA SEQUENCE TARQDARALK KTVLALPXPE VDVLNGGLEI LKTVDLRQPL QNVSXPFLRL DATA SEQUENCE YGYLDGLVPR KVVPXLDKLW PHSESYIFAK AAHAPFISHP AEFCHLLVAL DATA SEQUENCE KQRVGS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.721 175.510 0.352 0.000 1.280 3 N CA 0.000 53.175 53.050 0.208 0.000 0.885 3 N CB 0.000 38.587 38.487 0.167 0.000 1.341 4 I N 1.754 122.552 120.570 0.381 0.000 2.496 4 I HA 0.098 4.280 4.170 0.019 0.000 0.285 4 I C 0.073 176.440 176.117 0.418 0.000 1.080 4 I CA -0.240 61.305 61.300 0.408 0.000 1.404 4 I CB -0.299 37.926 38.000 0.374 0.000 1.403 4 I HN 0.301 nan 8.210 nan 0.000 0.539 5 W N 8.309 129.765 121.300 0.259 0.000 2.381 5 W HA 0.103 4.774 4.660 0.019 0.000 0.321 5 W C -0.617 176.074 176.519 0.286 0.000 1.407 5 W CA -0.004 57.482 57.345 0.234 0.000 1.274 5 W CB 0.287 29.847 29.460 0.165 0.000 1.310 5 W HN 0.453 nan 8.180 nan 0.000 0.551 6 W N 9.188 130.199 121.300 -0.482 0.000 2.802 6 W HA 0.283 4.954 4.660 0.019 0.000 0.331 6 W C -1.567 174.578 176.519 -0.623 0.000 1.021 6 W CA -0.956 56.183 57.345 -0.344 0.000 1.259 6 W CB 1.269 30.657 29.460 -0.120 0.000 1.323 6 W HN 0.380 nan 8.180 nan 0.000 0.432 7 Q N 3.454 122.932 119.800 -0.537 0.000 2.316 7 Q HA 0.530 4.881 4.340 0.019 0.000 0.264 7 Q C -0.742 175.209 176.000 -0.082 0.000 0.987 7 Q CA 0.007 55.604 55.803 -0.345 0.000 0.852 7 Q CB 1.874 30.387 28.738 -0.374 0.000 1.287 7 Q HN 0.248 nan 8.270 nan 0.000 0.448 8 T N 3.977 118.538 114.554 0.011 0.000 2.794 8 T HA 0.505 4.867 4.350 0.019 0.000 0.280 8 T C -0.886 173.760 174.700 -0.088 0.000 0.987 8 T CA -0.622 61.442 62.100 -0.061 0.000 0.993 8 T CB 1.051 69.948 68.868 0.050 0.000 0.939 8 T HN 0.431 nan 8.240 nan 0.000 0.449 9 K N 1.417 121.738 120.400 -0.133 0.000 2.422 9 K HA 0.688 5.020 4.320 0.019 0.000 0.251 9 K C 0.099 176.642 176.600 -0.096 0.000 0.933 9 K CA -0.744 55.495 56.287 -0.079 0.000 0.798 9 K CB 2.276 34.746 32.500 -0.050 0.000 1.238 9 K HN 0.964 nan 8.250 nan 0.000 0.428 10 G N 1.276 110.036 108.800 -0.067 0.000 2.781 10 G HA2 -0.222 3.749 3.960 0.019 0.000 0.683 10 G HA3 -0.222 3.749 3.960 0.019 0.000 0.683 10 G C -0.403 174.445 174.900 -0.087 0.000 1.390 10 G CA -0.611 44.447 45.100 -0.071 0.000 0.850 10 G HN 0.620 nan 8.290 nan 0.000 0.557 11 Q N -0.367 119.381 119.800 -0.087 0.000 2.055 11 Q HA 0.384 4.736 4.340 0.019 0.000 0.226 11 Q C 1.145 177.080 176.000 -0.108 0.000 0.805 11 Q CA 0.050 55.800 55.803 -0.089 0.000 1.072 11 Q CB 1.272 29.974 28.738 -0.061 0.000 1.219 11 Q HN 1.144 nan 8.270 nan 0.000 0.451 12 G N 0.602 109.328 108.800 -0.123 0.000 2.614 12 G HA2 -0.058 3.914 3.960 0.019 0.000 0.239 12 G HA3 -0.058 3.914 3.960 0.019 0.000 0.239 12 G C 0.632 175.443 174.900 -0.149 0.000 1.240 12 G CA -0.303 44.718 45.100 -0.131 0.000 0.842 12 G HN 0.161 nan 8.290 nan 0.000 0.584 13 N N -0.813 117.821 118.700 -0.110 0.000 2.364 13 N HA -0.092 4.660 4.740 0.019 0.000 0.183 13 N C 0.656 176.140 175.510 -0.043 0.000 1.022 13 N CA 0.547 53.554 53.050 -0.072 0.000 0.883 13 N CB 0.107 38.570 38.487 -0.040 0.000 0.965 13 N HN 0.196 nan 8.380 nan 0.000 0.438 14 V N 2.063 121.960 119.914 -0.028 0.000 2.417 14 V HA 0.155 4.286 4.120 0.019 0.000 0.291 14 V C 0.043 176.228 176.094 0.152 0.000 1.024 14 V CA -0.837 61.531 62.300 0.112 0.000 0.861 14 V CB 1.615 33.547 31.823 0.182 0.000 0.985 14 V HN 0.194 nan 8.190 nan 0.000 0.436 15 H N 4.398 123.575 119.070 0.177 0.000 2.582 15 H HA 0.464 5.032 4.556 0.019 0.000 0.345 15 H C -0.667 174.672 175.328 0.018 0.000 1.104 15 H CA -0.336 55.806 56.048 0.155 0.000 1.390 15 H CB 2.078 31.932 29.762 0.153 0.000 1.461 15 H HN 0.388 nan 8.280 nan 0.000 0.551 16 L N 3.885 125.109 121.223 0.002 0.000 2.406 16 L HA 0.274 4.626 4.340 0.019 0.000 0.272 16 L C -1.311 175.373 176.870 -0.310 0.000 0.980 16 L CA -0.624 54.004 54.840 -0.354 0.000 0.831 16 L CB 1.540 43.088 42.059 -0.853 0.000 1.253 16 L HN 0.262 nan 8.230 nan 0.000 0.406 17 V N 6.288 125.901 119.914 -0.502 0.000 2.370 17 V HA 0.455 4.587 4.120 0.019 0.000 0.279 17 V C 0.026 175.802 176.094 -0.531 0.000 1.029 17 V CA -0.496 61.444 62.300 -0.600 0.000 0.870 17 V CB 1.351 32.483 31.823 -1.152 0.000 0.984 17 V HN 0.599 nan 8.190 nan 0.000 0.451 18 L N 6.351 127.245 121.223 -0.549 0.000 2.296 18 L HA 0.594 4.946 4.340 0.019 0.000 0.286 18 L C -0.678 176.025 176.870 -0.280 0.000 1.023 18 L CA -0.373 54.080 54.840 -0.644 0.000 0.812 18 L CB 1.411 42.637 42.059 -1.388 0.000 1.223 18 L HN 0.427 nan 8.230 nan 0.000 0.421 19 L N 3.358 124.580 121.223 -0.002 0.000 2.349 19 L HA 0.405 4.757 4.340 0.019 0.000 0.278 19 L C -0.066 177.024 176.870 0.366 0.000 0.996 19 L CA -0.944 53.974 54.840 0.131 0.000 0.825 19 L CB 1.474 43.575 42.059 0.070 0.000 1.243 19 L HN 0.647 nan 8.230 nan 0.000 0.412 20 H N 1.191 120.521 119.070 0.433 0.000 2.548 20 H HA 0.652 5.219 4.556 0.020 0.000 0.366 20 H C 0.372 175.695 175.328 -0.008 0.000 1.433 20 H CA -0.251 56.001 56.048 0.340 0.000 1.443 20 H CB 0.526 30.361 29.762 0.121 0.000 1.594 20 H HN 0.539 nan 8.280 nan 0.000 0.608 21 G N -1.704 107.037 108.800 -0.098 0.000 2.557 21 G HA2 0.208 4.180 3.960 0.019 0.000 0.302 21 G HA3 0.208 4.180 3.960 0.019 0.000 0.302 21 G C -1.285 173.416 174.900 -0.332 0.000 1.311 21 G CA -1.208 43.589 45.100 -0.506 0.000 1.030 21 G HN 0.802 nan 8.290 nan 0.000 0.509 22 W N -0.139 120.815 121.300 -0.578 0.000 2.264 22 W HA 0.402 5.073 4.660 0.019 0.000 0.331 22 W C 1.286 177.588 176.519 -0.362 0.000 1.364 22 W CA 1.496 58.515 57.345 -0.543 0.000 1.253 22 W CB 0.484 29.651 29.460 -0.488 0.000 1.215 22 W HN 1.333 nan 8.180 nan 0.000 0.561 23 G N 3.253 111.556 108.800 -0.828 0.000 2.225 23 G HA2 -0.334 3.638 3.960 0.019 0.000 0.254 23 G HA3 -0.334 3.638 3.960 0.019 0.000 0.254 23 G C -0.002 174.724 174.900 -0.290 0.000 0.988 23 G CA 0.404 45.126 45.100 -0.629 0.000 0.625 23 G HN 0.570 nan 8.290 nan 0.000 0.527 24 L N 0.202 121.229 121.223 -0.326 0.000 2.805 24 L HA 0.791 5.143 4.340 0.019 0.000 0.242 24 L C 0.640 177.044 176.870 -0.777 0.000 1.180 24 L CA -0.376 54.245 54.840 -0.364 0.000 1.001 24 L CB 0.920 42.856 42.059 -0.205 0.000 1.864 24 L HN 0.598 nan 8.230 nan 0.000 0.551 25 N N -2.578 115.593 118.700 -0.881 0.000 3.308 25 N HA 0.359 5.111 4.740 0.019 0.000 0.276 25 N C -0.395 174.846 175.510 -0.449 0.000 1.533 25 N CA -0.200 52.343 53.050 -0.846 0.000 0.878 25 N CB 0.812 39.062 38.487 -0.396 0.000 1.566 25 N HN 0.407 nan 8.380 nan 0.000 0.546 26 A N -0.826 121.924 122.820 -0.116 0.000 2.119 26 A HA -0.033 4.298 4.320 0.019 0.000 0.217 26 A C 1.145 178.781 177.584 0.087 0.000 1.153 26 A CA 0.872 53.032 52.037 0.204 0.000 0.692 26 A CB -0.655 18.571 19.000 0.377 0.000 0.799 26 A HN 0.614 nan 8.150 nan 0.000 0.458 27 E N -0.272 119.870 120.200 -0.097 0.000 2.401 27 E HA -0.096 4.265 4.350 0.019 0.000 0.199 27 E C 1.799 178.340 176.600 -0.099 0.000 1.023 27 E CA 0.740 57.096 56.400 -0.075 0.000 0.859 27 E CB -0.619 29.009 29.700 -0.120 0.000 0.780 27 E HN 0.381 nan 8.360 nan 0.000 0.523 28 V N -0.425 119.348 119.914 -0.234 0.000 2.720 28 V HA -0.179 3.952 4.120 0.019 0.000 0.256 28 V C 1.079 176.999 176.094 -0.290 0.000 1.082 28 V CA 1.180 63.295 62.300 -0.309 0.000 1.101 28 V CB -0.461 31.111 31.823 -0.418 0.000 0.693 28 V HN 0.358 nan 8.190 nan 0.000 0.479 29 W N -0.927 120.369 121.300 -0.006 0.000 3.256 29 W HA 0.155 4.826 4.660 0.018 0.000 0.269 29 W C 2.135 178.648 176.519 -0.011 0.000 1.310 29 W CA -0.645 56.664 57.345 -0.060 0.000 1.673 29 W CB -0.008 29.393 29.460 -0.098 0.000 1.115 29 W HN -0.001 nan 8.180 nan 0.000 0.686 30 R N 0.381 120.983 120.500 0.170 0.000 2.237 30 R HA -0.121 4.231 4.340 0.019 0.000 0.219 30 R C 1.848 178.208 176.300 0.101 0.000 1.080 30 R CA 1.296 57.468 56.100 0.120 0.000 0.995 30 R CB -1.682 28.660 30.300 0.071 0.000 0.875 30 R HN 0.387 nan 8.270 nan 0.000 0.462 31 C N 0.388 119.749 119.300 0.102 0.000 2.413 31 C HA -0.069 4.403 4.460 0.019 0.000 0.276 31 C C 2.381 177.441 174.990 0.116 0.000 1.236 31 C CA 0.718 59.789 59.018 0.088 0.000 1.735 31 C CB -1.295 26.493 27.740 0.080 0.000 2.031 31 C HN 0.563 nan 8.230 nan 0.000 0.474 32 I N 0.168 120.837 120.570 0.165 0.000 4.082 32 I HA 0.207 4.389 4.170 0.019 0.000 0.337 32 I C 1.680 177.884 176.117 0.145 0.000 1.352 32 I CA 0.633 62.038 61.300 0.175 0.000 1.097 32 I CB -0.465 37.675 38.000 0.233 0.000 1.048 32 I HN 0.225 nan 8.210 nan 0.000 0.393 33 D N 1.478 121.955 120.400 0.129 0.000 2.183 33 D HA -0.204 4.448 4.640 0.019 0.000 0.203 33 D C 1.575 177.919 176.300 0.073 0.000 0.969 33 D CA 1.103 55.156 54.000 0.088 0.000 0.842 33 D CB -0.178 40.678 40.800 0.093 0.000 0.957 33 D HN 0.367 nan 8.370 nan 0.000 0.484 34 E N 0.646 120.891 120.200 0.074 0.000 2.072 34 E HA -0.185 4.177 4.350 0.019 0.000 0.191 34 E C 2.005 178.642 176.600 0.061 0.000 0.985 34 E CA 1.109 57.541 56.400 0.054 0.000 0.801 34 E CB -0.193 29.534 29.700 0.045 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.452 35 E N 1.203 121.461 120.200 0.098 0.000 2.047 35 E HA -0.104 4.257 4.350 0.019 0.000 0.191 35 E C 2.229 178.954 176.600 0.208 0.000 0.987 35 E CA 0.854 57.337 56.400 0.139 0.000 0.799 35 E CB -0.350 29.456 29.700 0.177 0.000 0.752 35 E HN 0.159 nan 8.360 nan 0.000 0.449 36 L N 0.747 122.098 121.223 0.213 0.000 2.083 36 L HA -0.143 4.209 4.340 0.019 0.000 0.209 36 L C 2.501 179.527 176.870 0.260 0.000 1.083 36 L CA 1.424 56.440 54.840 0.294 0.000 0.752 36 L CB -0.634 41.520 42.059 0.159 0.000 0.899 36 L HN 0.249 nan 8.230 nan 0.000 0.433 37 S N -2.198 113.567 115.700 0.108 0.000 2.555 37 S HA -0.069 4.412 4.470 0.019 0.000 0.230 37 S C 1.838 176.427 174.600 -0.019 0.000 0.978 37 S CA 0.887 59.113 58.200 0.042 0.000 0.934 37 S CB -0.065 63.135 63.200 -0.001 0.000 0.766 37 S HN 0.252 nan 8.310 nan 0.000 0.533 38 S N 0.537 116.195 115.700 -0.069 0.000 2.527 38 S HA 0.130 4.612 4.470 0.019 0.000 0.222 38 S C 1.132 175.470 174.600 -0.436 0.000 0.985 38 S CA 0.115 58.170 58.200 -0.241 0.000 0.921 38 S CB -0.201 62.837 63.200 -0.269 0.000 0.772 38 S HN 0.697 nan 8.310 nan 0.000 0.529 39 H N -1.475 117.526 119.070 -0.115 0.000 2.855 39 H HA 0.355 4.923 4.556 0.020 0.000 0.259 39 H C -0.443 174.527 175.328 -0.595 0.000 0.972 39 H CA 0.325 56.149 56.048 -0.374 0.000 1.213 39 H CB 0.522 29.976 29.762 -0.514 0.000 1.451 39 H HN 0.274 nan 8.280 nan 0.000 0.484 40 F N 0.278 120.224 119.950 -0.008 0.000 2.620 40 F HA 0.305 4.842 4.527 0.018 0.000 0.320 40 F C 0.403 176.108 175.800 -0.158 0.000 1.069 40 F CA -0.893 57.057 58.000 -0.084 0.000 0.953 40 F CB 1.414 40.364 39.000 -0.084 0.000 1.322 40 F HN -0.374 nan 8.300 nan 0.000 0.479 41 T N 3.199 117.737 114.554 -0.027 0.000 2.727 41 T HA 0.377 4.738 4.350 0.019 0.000 0.295 41 T C -0.778 173.794 174.700 -0.213 0.000 0.915 41 T CA -0.102 61.880 62.100 -0.196 0.000 1.066 41 T CB 0.097 68.717 68.868 -0.414 0.000 0.891 41 T HN 0.283 nan 8.240 nan 0.000 0.516 42 L N 5.692 126.754 121.223 -0.267 0.000 2.282 42 L HA 0.378 4.730 4.340 0.019 0.000 0.288 42 L C -0.452 176.130 176.870 -0.480 0.000 1.033 42 L CA -0.334 54.331 54.840 -0.292 0.000 0.807 42 L CB 0.566 42.522 42.059 -0.172 0.000 1.209 42 L HN 0.601 nan 8.230 nan 0.000 0.423 43 H N 6.709 125.661 119.070 -0.198 0.000 2.551 43 H HA 0.411 4.979 4.556 0.019 0.000 0.321 43 H C -1.053 173.968 175.328 -0.512 0.000 1.028 43 H CA -0.770 55.101 56.048 -0.296 0.000 1.215 43 H CB 1.702 31.331 29.762 -0.222 0.000 1.414 43 H HN 0.327 nan 8.280 nan 0.000 0.480 44 L N 4.497 125.505 121.223 -0.359 0.000 2.287 44 L HA 0.352 4.703 4.340 0.019 0.000 0.287 44 L C 0.121 176.884 176.870 -0.180 0.000 1.022 44 L CA -0.704 54.023 54.840 -0.188 0.000 0.814 44 L CB 1.486 43.596 42.059 0.086 0.000 1.217 44 L HN 0.301 nan 8.230 nan 0.000 0.420 45 V N 2.225 122.071 119.914 -0.112 0.000 2.604 45 V HA 0.411 4.543 4.120 0.019 0.000 0.305 45 V C -0.512 175.777 176.094 0.325 0.000 1.043 45 V CA -0.907 61.347 62.300 -0.077 0.000 0.888 45 V CB 2.630 34.205 31.823 -0.414 0.000 0.995 45 V HN 0.557 nan 8.190 nan 0.000 0.429 46 D N 3.883 124.560 120.400 0.462 0.000 2.313 46 D HA 0.401 5.053 4.640 0.019 0.000 0.239 46 D C 0.161 176.687 176.300 0.378 0.000 1.142 46 D CA -0.054 54.215 54.000 0.449 0.000 0.847 46 D CB 1.251 42.242 40.800 0.317 0.000 1.082 46 D HN 0.336 nan 8.370 nan 0.000 0.480 47 L N 3.646 125.094 121.223 0.375 0.000 2.506 47 L HA 0.066 4.418 4.340 0.019 0.000 0.281 47 L C -1.820 175.183 176.870 0.222 0.000 1.228 47 L CA -1.310 53.622 54.840 0.152 0.000 0.850 47 L CB -0.076 41.931 42.059 -0.087 0.000 1.110 47 L HN 0.116 nan 8.230 nan 0.000 0.496 48 P HA -0.031 nan 4.420 nan 0.000 0.258 48 P C 0.725 177.965 177.300 -0.101 0.000 1.172 48 P CA 1.105 63.956 63.100 -0.414 0.000 0.762 48 P CB 0.502 31.607 31.700 -0.992 0.000 0.764 49 G N 1.868 110.685 108.800 0.028 0.000 2.241 49 G HA2 -0.249 3.723 3.960 0.019 0.000 0.244 49 G HA3 -0.249 3.723 3.960 0.019 0.000 0.244 49 G C -0.070 174.618 174.900 -0.354 0.000 0.998 49 G CA -0.471 44.558 45.100 -0.120 0.000 0.621 49 G HN 0.412 nan 8.290 nan 0.000 0.519 50 F N 0.711 120.678 119.950 0.028 0.000 2.440 50 F HA 0.585 5.124 4.527 0.020 0.000 0.328 50 F C 1.624 177.411 175.800 -0.021 0.000 1.070 50 F CA 0.568 58.558 58.000 -0.017 0.000 1.011 50 F CB 1.238 40.269 39.000 0.052 0.000 1.226 50 F HN 0.749 nan 8.300 nan 0.000 0.491 51 G N 1.993 110.826 108.800 0.054 0.000 2.660 51 G HA2 -0.379 3.592 3.960 0.019 0.000 0.321 51 G HA3 -0.379 3.592 3.960 0.019 0.000 0.321 51 G C 0.910 175.771 174.900 -0.065 0.000 1.246 51 G CA 0.646 45.700 45.100 -0.077 0.000 1.000 51 G HN 0.681 nan 8.290 nan 0.000 0.550 52 R N 0.607 121.045 120.500 -0.102 0.000 2.317 52 R HA 0.370 4.722 4.340 0.019 0.000 0.208 52 R C 0.973 177.373 176.300 0.166 0.000 0.914 52 R CA 0.627 56.707 56.100 -0.034 0.000 1.060 52 R CB 0.337 30.489 30.300 -0.246 0.000 1.015 52 R HN 0.199 nan 8.270 nan 0.000 0.498 53 S N 1.742 117.572 115.700 0.216 0.000 3.965 53 S HA 0.223 4.705 4.470 0.019 0.000 0.195 53 S C -0.034 174.751 174.600 0.309 0.000 1.449 53 S CA -0.364 58.028 58.200 0.320 0.000 0.965 53 S CB 0.014 63.408 63.200 0.323 0.000 1.459 53 S HN 0.136 nan 8.310 nan 0.000 0.476 54 R N 0.338 120.967 120.500 0.215 0.000 2.531 54 R HA 0.471 4.822 4.340 0.019 0.000 0.273 54 R C 1.211 177.581 176.300 0.116 0.000 1.070 54 R CA 0.245 56.425 56.100 0.133 0.000 1.112 54 R CB 0.657 30.996 30.300 0.064 0.000 1.049 54 R HN 0.618 nan 8.270 nan 0.000 0.508 55 G N 0.990 109.819 108.800 0.049 0.000 2.163 55 G HA2 -0.228 3.744 3.960 0.019 0.000 0.213 55 G HA3 -0.228 3.744 3.960 0.019 0.000 0.213 55 G C -0.382 174.401 174.900 -0.195 0.000 0.991 55 G CA -0.473 44.582 45.100 -0.074 0.000 0.653 55 G HN 0.419 nan 8.290 nan 0.000 0.518 56 F N 0.857 120.807 119.950 0.001 0.000 2.425 56 F HA 0.692 5.231 4.527 0.020 0.000 0.331 56 F C 1.239 177.020 175.800 -0.032 0.000 1.085 56 F CA 0.260 58.260 58.000 -0.001 0.000 1.028 56 F CB 1.672 40.682 39.000 0.016 0.000 1.177 56 F HN 0.166 nan 8.300 nan 0.000 0.487 57 G N 0.312 109.205 108.800 0.155 0.000 2.782 57 G HA2 0.574 4.546 3.960 0.019 0.000 0.201 57 G HA3 0.574 4.546 3.960 0.019 0.000 0.201 57 G C -0.791 174.154 174.900 0.076 0.000 1.374 57 G CA -0.620 44.525 45.100 0.074 0.000 1.039 57 G HN 0.854 nan 8.290 nan 0.000 0.576 58 A N -0.925 121.926 122.820 0.053 0.000 2.540 58 A HA 0.506 4.837 4.320 0.019 0.000 0.239 58 A C -0.208 177.426 177.584 0.082 0.000 1.061 58 A CA 0.469 52.543 52.037 0.063 0.000 0.758 58 A CB -0.281 18.755 19.000 0.060 0.000 0.991 58 A HN 0.480 nan 8.150 nan 0.000 0.502 59 L N 1.949 123.223 121.223 0.084 0.000 2.388 59 L HA 0.426 4.778 4.340 0.019 0.000 0.264 59 L C 0.765 177.675 176.870 0.067 0.000 0.998 59 L CA -0.765 54.124 54.840 0.081 0.000 0.817 59 L CB 2.292 44.398 42.059 0.078 0.000 1.338 59 L HN 0.919 nan 8.230 nan 0.000 0.414 60 S N 1.072 116.806 115.700 0.057 0.000 2.576 60 S HA 0.032 4.513 4.470 0.019 0.000 0.272 60 S C 0.934 175.557 174.600 0.039 0.000 1.352 60 S CA -0.430 57.797 58.200 0.045 0.000 1.021 60 S CB 0.807 64.029 63.200 0.037 0.000 0.887 60 S HN 0.603 nan 8.310 nan 0.000 0.542 61 L N 2.521 123.763 121.223 0.032 0.000 2.081 61 L HA -0.012 4.340 4.340 0.019 0.000 0.212 61 L C 2.575 179.451 176.870 0.009 0.000 1.080 61 L CA 2.487 57.340 54.840 0.021 0.000 0.754 61 L CB -1.511 40.560 42.059 0.020 0.000 0.893 61 L HN 0.953 nan 8.230 nan 0.000 0.433 62 A N -1.258 121.569 122.820 0.011 0.000 1.930 62 A HA -0.099 4.233 4.320 0.019 0.000 0.217 62 A C 1.257 178.849 177.584 0.014 0.000 1.175 62 A CA 1.152 53.193 52.037 0.006 0.000 0.627 62 A CB -0.661 18.343 19.000 0.007 0.000 0.815 62 A HN 0.488 nan 8.150 nan 0.000 0.443 66 E N 1.066 121.255 120.200 -0.018 0.000 2.077 66 E HA -0.089 4.272 4.350 0.019 0.000 0.193 66 E C 2.016 178.621 176.600 0.009 0.000 0.989 66 E CA 1.631 58.024 56.400 -0.012 0.000 0.800 66 E CB -0.198 29.514 29.700 0.020 0.000 0.746 66 E HN 0.667 nan 8.360 nan 0.000 0.452 67 A N 0.608 123.448 122.820 0.034 0.000 1.908 67 A HA -0.148 4.184 4.320 0.019 0.000 0.218 67 A C 2.410 180.046 177.584 0.086 0.000 1.181 67 A CA 1.596 53.673 52.037 0.066 0.000 0.627 67 A CB -0.685 18.318 19.000 0.005 0.000 0.818 67 A HN 0.244 nan 8.150 nan 0.000 0.445 68 V N -0.542 119.429 119.914 0.095 0.000 2.358 68 V HA -0.196 3.936 4.120 0.019 0.000 0.246 68 V C 2.436 178.700 176.094 0.283 0.000 1.047 68 V CA 1.809 64.260 62.300 0.252 0.000 1.035 68 V CB -0.716 31.252 31.823 0.241 0.000 0.658 68 V HN 0.544 nan 8.190 nan 0.000 0.452 69 L N -0.037 121.244 121.223 0.097 0.000 2.191 69 L HA -0.142 4.210 4.340 0.019 0.000 0.212 69 L C 2.363 179.209 176.870 -0.039 0.000 1.103 69 L CA 1.744 56.596 54.840 0.021 0.000 0.769 69 L CB -0.804 41.133 42.059 -0.203 0.000 0.908 69 L HN 0.312 nan 8.230 nan 0.000 0.438 70 Q N -0.475 119.300 119.800 -0.041 0.000 2.181 70 Q HA -0.214 4.138 4.340 0.019 0.000 0.205 70 Q C 1.890 177.792 176.000 -0.163 0.000 0.980 70 Q CA 1.776 57.533 55.803 -0.078 0.000 0.862 70 Q CB -0.022 28.706 28.738 -0.017 0.000 0.905 70 Q HN 0.635 nan 8.270 nan 0.000 0.429 71 Q N -1.398 118.245 119.800 -0.261 0.000 2.247 71 Q HA 0.379 4.731 4.340 0.019 0.000 0.211 71 Q C -0.468 174.920 176.000 -1.020 0.000 0.861 71 Q CA 0.003 55.447 55.803 -0.600 0.000 0.949 71 Q CB 0.990 29.330 28.738 -0.664 0.000 1.115 71 Q HN 0.250 nan 8.270 nan 0.000 0.507 72 A N 2.399 124.877 122.820 -0.570 0.000 2.287 72 A HA 0.462 4.793 4.320 0.019 0.000 0.273 72 A C -2.119 175.254 177.584 -0.352 0.000 1.091 72 A CA -1.157 50.645 52.037 -0.391 0.000 0.817 72 A CB -0.143 19.005 19.000 0.246 0.000 1.069 72 A HN -0.007 nan 8.150 nan 0.000 0.492 73 P HA 0.073 nan 4.420 nan 0.000 0.272 73 P C -0.038 177.131 177.300 -0.218 0.000 1.240 73 P CA -0.144 62.705 63.100 -0.418 0.000 0.791 73 P CB 0.625 31.849 31.700 -0.793 0.000 0.978 74 D N 0.445 120.733 120.400 -0.186 0.000 2.092 74 D HA -0.117 4.535 4.640 0.019 0.000 0.193 74 D C 0.108 176.405 176.300 -0.006 0.000 0.994 74 D CA 1.711 55.666 54.000 -0.076 0.000 0.828 74 D CB 0.203 40.969 40.800 -0.056 0.000 0.963 74 D HN 0.362 nan 8.370 nan 0.000 0.450 75 K N -1.093 119.298 120.400 -0.015 0.000 2.468 75 K HA 0.745 5.076 4.320 0.019 0.000 0.252 75 K C -1.245 175.407 176.600 0.086 0.000 0.932 75 K CA -0.805 55.530 56.287 0.080 0.000 0.794 75 K CB 2.760 35.310 32.500 0.085 0.000 1.241 75 K HN 0.051 nan 8.250 nan 0.000 0.428 76 A N 2.387 125.302 122.820 0.159 0.000 2.610 76 A HA 0.550 4.882 4.320 0.019 0.000 0.291 76 A C -1.291 176.349 177.584 0.093 0.000 1.086 76 A CA -0.820 51.254 52.037 0.063 0.000 0.677 76 A CB 0.729 19.590 19.000 -0.232 0.000 1.278 76 A HN 0.661 nan 8.150 nan 0.000 0.414 77 I N 0.607 121.176 120.570 -0.003 0.000 2.496 77 I HA 0.184 4.365 4.170 0.019 0.000 0.285 77 I C -0.894 175.127 176.117 -0.159 0.000 1.080 77 I CA 0.343 61.639 61.300 -0.007 0.000 1.404 77 I CB 0.629 38.580 38.000 -0.082 0.000 1.403 77 I HN 0.597 nan 8.210 nan 0.000 0.539 78 W N 7.396 128.655 121.300 -0.068 0.000 2.417 78 W HA 0.595 5.265 4.660 0.018 0.000 0.315 78 W C -0.685 175.784 176.519 -0.084 0.000 1.045 78 W CA -0.412 56.887 57.345 -0.077 0.000 1.221 78 W CB 1.200 30.626 29.460 -0.056 0.000 1.309 78 W HN 0.245 nan 8.180 nan 0.000 0.453 79 L N 3.884 125.127 121.223 0.033 0.000 2.356 79 L HA 0.926 5.278 4.340 0.019 0.000 0.277 79 L C 0.044 176.963 176.870 0.082 0.000 0.996 79 L CA -0.395 54.451 54.840 0.010 0.000 0.822 79 L CB 1.252 43.216 42.059 -0.157 0.000 1.256 79 L HN 0.500 nan 8.230 nan 0.000 0.413 80 G N 3.131 112.038 108.800 0.179 0.000 2.590 80 G HA2 0.382 4.353 3.960 0.019 0.000 0.310 80 G HA3 0.382 4.353 3.960 0.019 0.000 0.310 80 G C -2.476 172.636 174.900 0.354 0.000 1.347 80 G CA -0.425 44.817 45.100 0.237 0.000 0.963 80 G HN 0.615 nan 8.290 nan 0.000 0.494 81 W N 3.493 124.916 121.300 0.205 0.000 2.349 81 W HA 0.580 5.251 4.660 0.017 0.000 0.309 81 W C 0.735 177.352 176.519 0.162 0.000 1.083 81 W CA -0.099 57.366 57.345 0.200 0.000 1.224 81 W CB 1.079 30.684 29.460 0.242 0.000 1.256 81 W HN 1.008 nan 8.180 nan 0.000 0.461 82 S N 3.051 118.788 115.700 0.060 0.000 4.140 82 S HA -0.402 4.079 4.470 0.019 0.000 0.618 82 S C 1.192 175.837 174.600 0.075 0.000 1.896 82 S CA 2.008 60.234 58.200 0.043 0.000 4.240 82 S CB -1.529 61.437 63.200 -0.390 0.000 0.208 82 S HN 1.234 nan 8.310 nan 0.000 0.487 83 L N 2.916 124.018 121.223 -0.201 0.000 2.081 83 L HA 0.110 4.461 4.340 0.019 0.000 0.212 83 L C 2.431 179.260 176.870 -0.068 0.000 1.080 83 L CA 3.184 57.915 54.840 -0.183 0.000 0.754 83 L CB -1.357 40.555 42.059 -0.246 0.000 0.893 83 L HN 0.741 nan 8.230 nan 0.000 0.433 84 G N -1.005 107.746 108.800 -0.081 0.000 2.469 84 G HA2 -0.266 3.706 3.960 0.019 0.000 0.220 84 G HA3 -0.266 3.706 3.960 0.019 0.000 0.220 84 G C 1.520 176.476 174.900 0.094 0.000 1.136 84 G CA 0.661 45.759 45.100 -0.003 0.000 0.759 84 G HN 0.630 nan 8.290 nan 0.000 0.562 85 G N 0.779 109.673 108.800 0.156 0.000 2.422 85 G HA2 -0.132 3.840 3.960 0.019 0.000 0.218 85 G HA3 -0.132 3.840 3.960 0.019 0.000 0.218 85 G C 1.788 176.781 174.900 0.154 0.000 1.146 85 G CA 0.705 45.920 45.100 0.191 0.000 0.769 85 G HN 0.441 nan 8.290 nan 0.000 0.547 86 L N 0.192 121.512 121.223 0.162 0.000 2.046 86 L HA -0.087 4.265 4.340 0.019 0.000 0.208 86 L C 2.986 179.879 176.870 0.038 0.000 1.077 86 L CA 0.455 55.368 54.840 0.121 0.000 0.747 86 L CB -0.454 41.686 42.059 0.135 0.000 0.896 86 L HN 0.097 nan 8.230 nan 0.000 0.432 87 V N 0.041 119.968 119.914 0.022 0.000 2.307 87 V HA -0.279 3.852 4.120 0.019 0.000 0.245 87 V C 2.761 178.821 176.094 -0.057 0.000 1.045 87 V CA 1.836 64.126 62.300 -0.018 0.000 1.024 87 V CB -0.909 30.907 31.823 -0.011 0.000 0.651 87 V HN 0.475 nan 8.190 nan 0.000 0.449 88 A N -0.255 122.565 122.820 -0.001 0.000 1.902 88 A HA -0.215 4.116 4.320 0.019 0.000 0.217 88 A C 2.481 179.975 177.584 -0.150 0.000 1.181 88 A CA 2.287 54.300 52.037 -0.040 0.000 0.623 88 A CB -0.743 18.329 19.000 0.120 0.000 0.818 88 A HN 0.515 nan 8.150 nan 0.000 0.443 89 S N -0.607 115.031 115.700 -0.102 0.000 2.370 89 S HA -0.220 4.262 4.470 0.019 0.000 0.226 89 S C 2.126 176.616 174.600 -0.183 0.000 1.033 89 S CA 1.696 59.791 58.200 -0.175 0.000 1.011 89 S CB -0.316 62.821 63.200 -0.104 0.000 0.852 89 S HN 0.715 nan 8.310 nan 0.000 0.457 90 Q N 1.319 121.041 119.800 -0.130 0.000 2.124 90 Q HA 0.006 4.357 4.340 0.019 0.000 0.202 90 Q C 1.826 177.729 176.000 -0.162 0.000 0.977 90 Q CA 1.469 57.200 55.803 -0.120 0.000 0.850 90 Q CB -0.488 28.204 28.738 -0.076 0.000 0.901 90 Q HN 0.599 nan 8.270 nan 0.000 0.429 91 I N 0.202 120.624 120.570 -0.247 0.000 2.179 91 I HA -0.261 3.921 4.170 0.019 0.000 0.242 91 I C 2.261 178.194 176.117 -0.306 0.000 1.088 91 I CA 1.028 62.121 61.300 -0.344 0.000 1.357 91 I CB -0.595 36.967 38.000 -0.730 0.000 1.051 91 I HN 0.314 nan 8.210 nan 0.000 0.409 92 A N 0.843 123.467 122.820 -0.327 0.000 1.978 92 A HA -0.153 4.179 4.320 0.019 0.000 0.220 92 A C 2.295 179.744 177.584 -0.225 0.000 1.170 92 A CA 1.439 53.311 52.037 -0.275 0.000 0.636 92 A CB -0.771 18.042 19.000 -0.313 0.000 0.810 92 A HN 0.402 nan 8.150 nan 0.000 0.448 93 L N -0.465 120.630 121.223 -0.213 0.000 2.109 93 L HA -0.117 4.235 4.340 0.019 0.000 0.207 93 L C 2.916 179.685 176.870 -0.168 0.000 1.086 93 L CA 1.748 56.480 54.840 -0.181 0.000 0.760 93 L CB -0.533 41.432 42.059 -0.157 0.000 0.910 93 L HN 0.655 nan 8.230 nan 0.000 0.437 94 T N -5.266 109.189 114.554 -0.165 0.000 3.031 94 T HA -0.026 4.335 4.350 0.019 0.000 0.254 94 T C 1.001 175.426 174.700 -0.458 0.000 1.060 94 T CA 0.452 62.408 62.100 -0.240 0.000 1.135 94 T CB 0.006 68.787 68.868 -0.146 0.000 0.896 94 T HN 0.255 nan 8.240 nan 0.000 0.472 95 H N 1.396 120.372 119.070 -0.157 0.000 2.616 95 H HA 0.276 4.844 4.556 0.019 0.000 0.229 95 H C -2.027 173.216 175.328 -0.142 0.000 1.418 95 H CA -1.507 54.458 56.048 -0.139 0.000 1.248 95 H CB 1.351 31.021 29.762 -0.153 0.000 1.822 95 H HN 0.305 nan 8.280 nan 0.000 0.522 96 P HA -0.213 nan 4.420 nan 0.000 0.218 96 P C 1.596 178.880 177.300 -0.026 0.000 1.148 96 P CA 1.145 64.201 63.100 -0.074 0.000 0.822 96 P CB 0.411 32.057 31.700 -0.091 0.000 0.784 97 E N 1.148 121.344 120.200 -0.006 0.000 2.130 97 E HA -0.218 4.144 4.350 0.019 0.000 0.196 97 E C 1.611 178.236 176.600 0.042 0.000 0.998 97 E CA 1.272 57.683 56.400 0.018 0.000 0.806 97 E CB -0.826 28.888 29.700 0.023 0.000 0.738 97 E HN 0.230 nan 8.360 nan 0.000 0.459 98 R N 0.683 121.213 120.500 0.049 0.000 2.299 98 R HA 0.182 4.533 4.340 0.019 0.000 0.197 98 R C 0.213 176.611 176.300 0.164 0.000 0.971 98 R CA 0.160 56.311 56.100 0.086 0.000 1.030 98 R CB 0.348 30.679 30.300 0.051 0.000 0.932 98 R HN 0.050 nan 8.270 nan 0.000 0.477 99 V N 1.889 121.863 119.914 0.101 0.000 2.349 99 V HA 0.279 4.411 4.120 0.019 0.000 0.284 99 V C 1.109 177.282 176.094 0.132 0.000 1.014 99 V CA -0.577 61.819 62.300 0.159 0.000 0.826 99 V CB 1.830 33.646 31.823 -0.011 0.000 1.009 99 V HN 0.080 nan 8.190 nan 0.000 0.431 100 R N 2.784 123.386 120.500 0.169 0.000 2.119 100 R HA 0.387 4.738 4.340 0.019 0.000 0.222 100 R C 0.633 177.001 176.300 0.113 0.000 1.088 100 R CA 1.150 57.324 56.100 0.122 0.000 0.984 100 R CB 0.320 30.694 30.300 0.123 0.000 0.884 100 R HN 0.731 nan 8.270 nan 0.000 0.447 101 A N 0.706 123.603 122.820 0.129 0.000 2.589 101 A HA 0.454 4.786 4.320 0.019 0.000 0.296 101 A C -1.939 175.720 177.584 0.124 0.000 1.062 101 A CA -0.790 51.317 52.037 0.116 0.000 0.686 101 A CB 1.515 20.575 19.000 0.099 0.000 1.282 101 A HN 0.067 nan 8.150 nan 0.000 0.404 102 L N 2.040 123.324 121.223 0.102 0.000 2.296 102 L HA 0.780 5.132 4.340 0.019 0.000 0.286 102 L C -1.169 175.809 176.870 0.181 0.000 1.023 102 L CA -0.336 54.547 54.840 0.072 0.000 0.812 102 L CB 1.546 43.502 42.059 -0.173 0.000 1.223 102 L HN 0.478 nan 8.230 nan 0.000 0.421 103 V N 3.779 123.787 119.914 0.157 0.000 2.483 103 V HA 0.583 4.714 4.120 0.019 0.000 0.297 103 V C -0.037 176.169 176.094 0.186 0.000 1.027 103 V CA -0.373 62.023 62.300 0.160 0.000 0.855 103 V CB 1.813 33.660 31.823 0.041 0.000 0.995 103 V HN 0.879 nan 8.190 nan 0.000 0.424 104 T N 1.885 116.581 114.554 0.236 0.000 2.855 104 T HA 0.821 5.183 4.350 0.019 0.000 0.281 104 T C -0.748 174.051 174.700 0.165 0.000 1.007 104 T CA -0.754 61.479 62.100 0.222 0.000 1.009 104 T CB 1.849 70.876 68.868 0.266 0.000 0.983 104 T HN 0.310 nan 8.240 nan 0.000 0.455 105 V N 2.274 122.331 119.914 0.237 0.000 2.483 105 V HA 0.693 4.824 4.120 0.019 0.000 0.297 105 V C 0.674 176.944 176.094 0.295 0.000 1.027 105 V CA -0.405 62.052 62.300 0.262 0.000 0.855 105 V CB 0.590 32.661 31.823 0.414 0.000 0.995 105 V HN 1.612 nan 8.190 nan 0.000 0.424 106 A N 3.362 126.256 122.820 0.123 0.000 2.687 106 A HA -0.127 4.205 4.320 0.019 0.000 0.299 106 A C 0.427 178.134 177.584 0.205 0.000 1.497 106 A CA 1.318 53.436 52.037 0.135 0.000 0.751 106 A CB -1.402 17.592 19.000 -0.009 0.000 1.048 106 A HN 1.183 nan 8.150 nan 0.000 0.464 107 S N -1.148 114.644 115.700 0.153 0.000 2.599 107 S HA 0.838 5.320 4.470 0.019 0.000 0.287 107 S C -0.295 174.297 174.600 -0.013 0.000 1.105 107 S CA 0.382 58.692 58.200 0.183 0.000 0.899 107 S CB 1.896 65.266 63.200 0.282 0.000 1.100 107 S HN 1.712 nan 8.310 nan 0.000 0.482 108 S N 1.803 117.241 115.700 -0.437 0.000 2.542 108 S HA 0.659 5.140 4.470 0.019 0.000 0.293 108 S C -2.100 172.506 174.600 0.010 0.000 1.089 108 S CA -1.789 56.257 58.200 -0.258 0.000 0.961 108 S CB 1.652 64.513 63.200 -0.566 0.000 1.062 108 S HN 0.618 nan 8.310 nan 0.000 0.483 109 P HA 0.141 nan 4.420 nan 0.000 0.233 109 P C 0.247 177.653 177.300 0.177 0.000 1.167 109 P CA 0.402 63.679 63.100 0.296 0.000 0.770 109 P CB -0.147 31.826 31.700 0.455 0.000 0.837 110 C N -0.447 118.959 119.300 0.175 0.000 3.309 110 C HA 0.370 4.842 4.460 0.019 0.000 0.335 110 C C 1.155 176.383 174.990 0.397 0.000 1.018 110 C CA -0.636 58.498 59.018 0.194 0.000 1.326 110 C CB -1.651 26.006 27.740 -0.138 0.000 1.752 110 C HN -0.014 nan 8.230 nan 0.000 0.567 111 F N 2.302 122.386 119.950 0.223 0.000 2.269 111 F HA 0.058 4.598 4.527 0.023 0.000 0.301 111 F C 1.929 177.829 175.800 0.166 0.000 1.082 111 F CA 1.269 59.375 58.000 0.176 0.000 1.360 111 F CB 0.142 39.179 39.000 0.062 0.000 1.041 111 F HN 0.494 nan 8.300 nan 0.000 0.512 112 S N 0.143 116.049 115.700 0.343 0.000 2.545 112 S HA 0.559 5.040 4.470 0.019 0.000 0.275 112 S C 0.256 175.032 174.600 0.294 0.000 1.299 112 S CA -0.836 57.511 58.200 0.245 0.000 1.048 112 S CB 0.796 64.100 63.200 0.174 0.000 0.938 112 S HN 0.233 nan 8.310 nan 0.000 0.496 113 A N 4.385 127.320 122.820 0.192 0.000 2.498 113 A HA 0.526 4.858 4.320 0.019 0.000 0.239 113 A C 0.516 178.229 177.584 0.214 0.000 1.068 113 A CA 0.221 52.363 52.037 0.175 0.000 0.766 113 A CB 0.215 19.251 19.000 0.060 0.000 1.003 113 A HN 0.867 nan 8.150 nan 0.000 0.497 114 R N 0.259 120.922 120.500 0.272 0.000 2.716 114 R HA 0.201 4.553 4.340 0.019 0.000 0.271 114 R C -1.325 175.088 176.300 0.187 0.000 1.028 114 R CA -0.823 55.401 56.100 0.207 0.000 0.883 114 R CB 1.070 31.479 30.300 0.182 0.000 1.250 114 R HN 0.950 nan 8.270 nan 0.000 0.465 115 D N 1.990 122.459 120.400 0.115 0.000 2.662 115 D HA -0.088 4.563 4.640 0.019 0.000 0.237 115 D C 0.609 176.982 176.300 0.122 0.000 1.154 115 D CA 1.470 55.525 54.000 0.091 0.000 0.861 115 D CB 0.636 41.470 40.800 0.057 0.000 1.146 115 D HN 0.819 nan 8.370 nan 0.000 0.518 116 E N 1.685 121.942 120.200 0.095 0.000 3.799 116 E HA -0.225 4.136 4.350 0.019 0.000 0.320 116 E C -0.198 176.475 176.600 0.122 0.000 0.760 116 E CA 1.227 57.676 56.400 0.081 0.000 1.153 116 E CB -2.334 27.409 29.700 0.072 0.000 1.589 116 E HN 0.778 nan 8.360 nan 0.000 0.448 117 W N 1.004 122.285 121.300 -0.031 0.000 2.329 117 W HA 0.573 5.240 4.660 0.013 0.000 0.312 117 W C -3.074 173.423 176.519 -0.037 0.000 1.054 117 W CA -2.222 55.097 57.345 -0.042 0.000 1.245 117 W CB 1.697 31.137 29.460 -0.033 0.000 1.255 117 W HN 0.093 nan 8.180 nan 0.000 0.436 118 P HA 0.426 nan 4.420 nan 0.000 0.275 118 P C 0.029 176.914 177.300 -0.692 0.000 1.228 118 P CA 0.526 63.244 63.100 -0.638 0.000 0.786 118 P CB 1.725 33.064 31.700 -0.602 0.000 0.927 119 G N 1.089 109.714 108.800 -0.292 0.000 2.360 119 G HA2 0.272 4.243 3.960 0.019 0.000 0.276 119 G HA3 0.272 4.243 3.960 0.019 0.000 0.276 119 G C -1.552 173.344 174.900 -0.007 0.000 1.256 119 G CA -0.761 44.271 45.100 -0.113 0.000 0.890 119 G HN 0.402 nan 8.290 nan 0.000 0.486 120 I N 1.786 122.403 120.570 0.078 0.000 2.428 120 I HA 0.528 4.709 4.170 0.019 0.000 0.289 120 I C 1.183 177.354 176.117 0.089 0.000 1.019 120 I CA -0.512 60.840 61.300 0.088 0.000 1.351 120 I CB 1.317 39.388 38.000 0.118 0.000 1.412 120 I HN 0.786 nan 8.210 nan 0.000 0.513 121 K N 7.446 127.890 120.400 0.073 0.000 2.447 121 K HA 0.131 4.463 4.320 0.019 0.000 0.281 121 K C -2.126 174.524 176.600 0.084 0.000 1.031 121 K CA -0.958 55.371 56.287 0.070 0.000 1.019 121 K CB -0.798 31.734 32.500 0.052 0.000 0.918 121 K HN 0.436 nan 8.250 nan 0.000 0.476 122 P HA -0.148 nan 4.420 nan 0.000 0.218 122 P C 0.902 178.246 177.300 0.073 0.000 1.148 122 P CA 1.100 64.247 63.100 0.079 0.000 0.822 122 P CB 0.251 31.993 31.700 0.071 0.000 0.784 123 D N -1.363 119.074 120.400 0.062 0.000 2.264 123 D HA -0.070 4.581 4.640 0.019 0.000 0.208 123 D C 2.068 178.405 176.300 0.061 0.000 0.966 123 D CA 0.698 54.729 54.000 0.051 0.000 0.864 123 D CB -0.702 40.118 40.800 0.034 0.000 0.933 123 D HN 0.009 nan 8.370 nan 0.000 0.499 124 V N 0.581 120.547 119.914 0.087 0.000 2.307 124 V HA -0.146 3.985 4.120 0.019 0.000 0.245 124 V C 2.572 178.823 176.094 0.261 0.000 1.045 124 V CA 1.283 63.666 62.300 0.137 0.000 1.024 124 V CB -0.436 31.479 31.823 0.154 0.000 0.651 124 V HN 0.390 nan 8.190 nan 0.000 0.449 125 L N 0.168 121.524 121.223 0.221 0.000 2.046 125 L HA -0.171 4.180 4.340 0.019 0.000 0.208 125 L C 2.704 179.686 176.870 0.187 0.000 1.077 125 L CA 1.614 56.583 54.840 0.216 0.000 0.747 125 L CB -0.771 41.333 42.059 0.074 0.000 0.896 125 L HN 0.371 nan 8.230 nan 0.000 0.432 126 A N 0.206 123.098 122.820 0.120 0.000 1.930 126 A HA -0.093 4.238 4.320 0.019 0.000 0.217 126 A C 2.402 180.033 177.584 0.078 0.000 1.175 126 A CA 1.551 53.640 52.037 0.086 0.000 0.627 126 A CB -1.160 17.875 19.000 0.058 0.000 0.815 126 A HN 0.441 nan 8.150 nan 0.000 0.443 127 G N -0.844 107.992 108.800 0.060 0.000 2.459 127 G HA2 -0.227 3.744 3.960 0.019 0.000 0.217 127 G HA3 -0.227 3.744 3.960 0.019 0.000 0.217 127 G C 1.371 176.246 174.900 -0.041 0.000 1.183 127 G CA 1.174 46.263 45.100 -0.019 0.000 0.776 127 G HN 0.428 nan 8.290 nan 0.000 0.552 128 F N 1.015 120.959 119.950 -0.009 0.000 2.126 128 F HA -0.118 4.421 4.527 0.020 0.000 0.299 128 F C 3.146 178.984 175.800 0.064 0.000 1.096 128 F CA 1.845 59.852 58.000 0.012 0.000 1.255 128 F CB -0.259 38.795 39.000 0.091 0.000 0.997 128 F HN 0.175 nan 8.300 nan 0.000 0.479 129 Q N -0.452 119.491 119.800 0.238 0.000 2.050 129 Q HA -0.286 4.065 4.340 0.019 0.000 0.202 129 Q C 2.276 178.352 176.000 0.127 0.000 0.980 129 Q CA 1.771 57.681 55.803 0.177 0.000 0.840 129 Q CB -0.366 28.448 28.738 0.126 0.000 0.898 129 Q HN 0.502 nan 8.270 nan 0.000 0.424 130 Q N 0.041 119.889 119.800 0.081 0.000 2.084 130 Q HA -0.197 4.155 4.340 0.019 0.000 0.202 130 Q C 1.982 178.006 176.000 0.039 0.000 0.978 130 Q CA 1.009 56.840 55.803 0.047 0.000 0.844 130 Q CB 0.235 28.984 28.738 0.019 0.000 0.898 130 Q HN 0.267 nan 8.270 nan 0.000 0.426 131 Q N 0.157 119.971 119.800 0.022 0.000 2.364 131 Q HA -0.089 4.262 4.340 0.019 0.000 0.207 131 Q C 2.060 178.098 176.000 0.063 0.000 0.970 131 Q CA 0.727 56.533 55.803 0.004 0.000 0.888 131 Q CB -0.090 28.599 28.738 -0.082 0.000 0.951 131 Q HN 0.476 nan 8.270 nan 0.000 0.469 132 L N -0.049 121.249 121.223 0.125 0.000 2.187 132 L HA -0.182 4.169 4.340 0.019 0.000 0.213 132 L C 1.982 178.907 176.870 0.092 0.000 1.100 132 L CA 1.070 55.998 54.840 0.147 0.000 0.765 132 L CB -0.266 41.911 42.059 0.197 0.000 0.904 132 L HN 0.041 nan 8.230 nan 0.000 0.437 133 S N -1.464 114.276 115.700 0.068 0.000 2.528 133 S HA -0.083 4.399 4.470 0.019 0.000 0.219 133 S C 1.361 175.980 174.600 0.032 0.000 0.985 133 S CA 0.344 58.572 58.200 0.046 0.000 0.914 133 S CB 0.075 63.299 63.200 0.040 0.000 0.776 133 S HN 0.430 nan 8.310 nan 0.000 0.526 134 D N 2.658 123.075 120.400 0.028 0.000 2.214 134 D HA -0.036 4.616 4.640 0.019 0.000 0.217 134 D C -0.420 175.892 176.300 0.021 0.000 0.973 134 D CA 0.993 55.003 54.000 0.016 0.000 0.880 134 D CB 0.165 40.966 40.800 0.003 0.000 1.031 134 D HN 0.404 nan 8.370 nan 0.000 0.468 135 D N 0.058 120.476 120.400 0.031 0.000 2.337 135 D HA 0.033 4.685 4.640 0.019 0.000 0.238 135 D C 0.979 177.316 176.300 0.063 0.000 1.331 135 D CA -0.456 53.565 54.000 0.036 0.000 0.967 135 D CB 0.291 41.104 40.800 0.022 0.000 1.382 135 D HN 0.141 nan 8.370 nan 0.000 0.549 136 Q N 0.949 120.791 119.800 0.069 0.000 2.124 136 Q HA -0.271 4.081 4.340 0.019 0.000 0.202 136 Q C 0.992 177.057 176.000 0.108 0.000 0.977 136 Q CA 1.138 57.002 55.803 0.102 0.000 0.850 136 Q CB -0.089 28.694 28.738 0.075 0.000 0.901 136 Q HN 0.337 nan 8.270 nan 0.000 0.429 137 Q N 1.320 121.162 119.800 0.070 0.000 1.985 137 Q HA -0.141 4.210 4.340 0.019 0.000 0.207 137 Q C 2.157 178.211 176.000 0.089 0.000 0.996 137 Q CA 2.406 58.247 55.803 0.064 0.000 0.851 137 Q CB -0.434 28.327 28.738 0.038 0.000 0.921 137 Q HN 0.485 nan 8.270 nan 0.000 0.418 138 R N -0.933 119.611 120.500 0.074 0.000 2.105 138 R HA -0.127 4.225 4.340 0.019 0.000 0.239 138 R C 2.061 178.427 176.300 0.109 0.000 1.135 138 R CA 1.818 57.960 56.100 0.069 0.000 0.967 138 R CB -0.248 30.073 30.300 0.035 0.000 0.861 138 R HN 0.290 nan 8.270 nan 0.000 0.442 139 T N -0.086 114.558 114.554 0.149 0.000 2.737 139 T HA -0.074 4.288 4.350 0.019 0.000 0.265 139 T C 1.790 176.744 174.700 0.425 0.000 1.038 139 T CA 1.347 63.592 62.100 0.242 0.000 1.144 139 T CB -0.095 68.929 68.868 0.260 0.000 0.866 139 T HN 0.022 nan 8.240 nan 0.000 0.434 140 V N 1.631 121.797 119.914 0.419 0.000 2.343 140 V HA -0.188 3.944 4.120 0.019 0.000 0.247 140 V C 2.474 178.800 176.094 0.386 0.000 1.051 140 V CA 1.743 64.341 62.300 0.495 0.000 1.036 140 V CB -0.587 31.358 31.823 0.205 0.000 0.654 140 V HN 0.550 nan 8.190 nan 0.000 0.451 141 E N -0.135 120.205 120.200 0.233 0.000 2.072 141 E HA -0.251 4.110 4.350 0.019 0.000 0.191 141 E C 2.397 179.106 176.600 0.182 0.000 0.985 141 E CA 1.178 57.680 56.400 0.170 0.000 0.801 141 E CB -0.266 29.496 29.700 0.103 0.000 0.750 141 E HN 0.483 nan 8.360 nan 0.000 0.452 142 R N 0.240 120.843 120.500 0.172 0.000 2.154 142 R HA -0.210 4.141 4.340 0.019 0.000 0.248 142 R C 1.847 178.231 176.300 0.140 0.000 1.155 142 R CA 1.439 57.610 56.100 0.118 0.000 0.979 142 R CB -0.211 30.135 30.300 0.077 0.000 0.869 142 R HN 0.104 nan 8.270 nan 0.000 0.452 143 F N -0.001 120.048 119.950 0.166 0.000 2.234 143 F HA -0.019 4.519 4.527 0.019 0.000 0.296 143 F C 1.806 177.628 175.800 0.037 0.000 1.089 143 F CA 0.626 58.638 58.000 0.020 0.000 1.343 143 F CB -0.185 38.771 39.000 -0.072 0.000 1.040 143 F HN 0.000 nan 8.300 nan 0.000 0.498 144 L N -0.325 121.072 121.223 0.290 0.000 2.217 144 L HA -0.036 4.315 4.340 0.019 0.000 0.211 144 L C 2.541 179.497 176.870 0.145 0.000 1.107 144 L CA 1.415 56.372 54.840 0.194 0.000 0.783 144 L CB -1.853 40.302 42.059 0.159 0.000 0.919 144 L HN 0.083 nan 8.230 nan 0.000 0.442 145 A N -0.741 122.157 122.820 0.131 0.000 1.972 145 A HA -0.148 4.183 4.320 0.019 0.000 0.219 145 A C 2.260 179.901 177.584 0.094 0.000 1.169 145 A CA 1.301 53.394 52.037 0.094 0.000 0.635 145 A CB -0.683 18.361 19.000 0.074 0.000 0.810 145 A HN 0.395 nan 8.150 nan 0.000 0.446 146 L N -0.885 120.407 121.223 0.115 0.000 2.465 146 L HA -0.132 4.220 4.340 0.019 0.000 0.224 146 L C 2.422 179.340 176.870 0.080 0.000 1.145 146 L CA 0.695 55.589 54.840 0.090 0.000 0.834 146 L CB -0.242 41.882 42.059 0.108 0.000 0.944 146 L HN 0.517 nan 8.230 nan 0.000 0.451 147 Q N -1.026 118.838 119.800 0.107 0.000 2.402 147 Q HA 0.015 4.367 4.340 0.019 0.000 0.206 147 Q C 0.957 177.061 176.000 0.172 0.000 0.919 147 Q CA 0.771 56.670 55.803 0.159 0.000 0.923 147 Q CB 0.481 29.373 28.738 0.257 0.000 1.048 147 Q HN 0.523 nan 8.270 nan 0.000 0.515 151 T N -1.675 112.924 114.554 0.075 0.000 2.881 151 T HA 0.508 4.870 4.350 0.019 0.000 0.278 151 T C 1.118 175.854 174.700 0.060 0.000 0.982 151 T CA 0.459 62.610 62.100 0.085 0.000 0.989 151 T CB 2.492 71.416 68.868 0.094 0.000 1.058 151 T HN 0.084 nan 8.240 nan 0.000 0.529 152 E N 0.254 120.492 120.200 0.063 0.000 2.204 152 E HA -0.148 4.214 4.350 0.019 0.000 0.195 152 E C 1.236 177.845 176.600 0.016 0.000 0.990 152 E CA 1.461 57.884 56.400 0.038 0.000 0.821 152 E CB -0.261 29.461 29.700 0.037 0.000 0.750 152 E HN 0.854 nan 8.360 nan 0.000 0.477 153 T N -2.876 111.682 114.554 0.008 0.000 3.248 153 T HA 0.549 4.910 4.350 0.019 0.000 0.271 153 T C 1.229 175.923 174.700 -0.010 0.000 1.005 153 T CA 0.076 62.168 62.100 -0.014 0.000 0.902 153 T CB 0.989 69.830 68.868 -0.046 0.000 1.102 153 T HN 0.201 nan 8.240 nan 0.000 0.548 154 A N 2.707 125.532 122.820 0.008 0.000 1.908 154 A HA -0.109 4.223 4.320 0.019 0.000 0.218 154 A C 2.560 180.148 177.584 0.006 0.000 1.181 154 A CA 1.227 53.273 52.037 0.014 0.000 0.627 154 A CB -0.467 18.549 19.000 0.028 0.000 0.818 154 A HN 0.542 nan 8.150 nan 0.000 0.445 155 R N -0.367 120.135 120.500 0.004 0.000 2.062 155 R HA -0.151 4.200 4.340 0.019 0.000 0.229 155 R C 2.638 178.934 176.300 -0.006 0.000 1.128 155 R CA 1.523 57.625 56.100 0.003 0.000 0.960 155 R CB -0.447 29.855 30.300 0.004 0.000 0.855 155 R HN 0.916 nan 8.270 nan 0.000 0.432 156 Q N 0.807 120.598 119.800 -0.014 0.000 2.124 156 Q HA -0.171 4.181 4.340 0.019 0.000 0.202 156 Q C 0.766 176.744 176.000 -0.036 0.000 0.977 156 Q CA 1.721 57.510 55.803 -0.024 0.000 0.850 156 Q CB -0.097 28.624 28.738 -0.028 0.000 0.901 156 Q HN 0.202 nan 8.270 nan 0.000 0.429 157 D N 1.468 121.841 120.400 -0.044 0.000 2.149 157 D HA -0.044 4.607 4.640 0.019 0.000 0.201 157 D C 1.976 178.252 176.300 -0.041 0.000 0.972 157 D CA 1.517 55.477 54.000 -0.067 0.000 0.835 157 D CB -0.261 40.488 40.800 -0.086 0.000 0.966 157 D HN 0.449 nan 8.370 nan 0.000 0.476 158 A N 0.820 123.633 122.820 -0.011 0.000 1.930 158 A HA -0.168 4.164 4.320 0.019 0.000 0.217 158 A C 2.184 179.771 177.584 0.007 0.000 1.175 158 A CA 1.355 53.399 52.037 0.012 0.000 0.627 158 A CB -0.464 18.551 19.000 0.025 0.000 0.815 158 A HN 0.087 nan 8.150 nan 0.000 0.443 159 R N -0.471 120.026 120.500 -0.004 0.000 2.081 159 R HA -0.118 4.233 4.340 0.019 0.000 0.235 159 R C 2.309 178.599 176.300 -0.016 0.000 1.131 159 R CA 1.427 57.523 56.100 -0.007 0.000 0.960 159 R CB -0.357 29.937 30.300 -0.010 0.000 0.856 159 R HN 0.470 nan 8.270 nan 0.000 0.436 160 A N 0.634 123.436 122.820 -0.029 0.000 1.898 160 A HA -0.095 4.236 4.320 0.019 0.000 0.216 160 A C 2.119 179.679 177.584 -0.040 0.000 1.181 160 A CA 0.989 53.000 52.037 -0.042 0.000 0.620 160 A CB -0.425 18.536 19.000 -0.066 0.000 0.819 160 A HN 0.303 nan 8.150 nan 0.000 0.442 161 L N -0.928 120.280 121.223 -0.026 0.000 2.156 161 L HA -0.133 4.218 4.340 0.019 0.000 0.208 161 L C 2.602 179.477 176.870 0.009 0.000 1.095 161 L CA 1.657 56.499 54.840 0.003 0.000 0.770 161 L CB -0.464 41.627 42.059 0.053 0.000 0.914 161 L HN 0.479 nan 8.230 nan 0.000 0.439 162 K N 0.878 121.284 120.400 0.010 0.000 2.057 162 K HA -0.228 4.104 4.320 0.019 0.000 0.206 162 K C 2.184 178.777 176.600 -0.012 0.000 1.050 162 K CA 1.315 57.607 56.287 0.008 0.000 0.935 162 K CB 0.110 32.620 32.500 0.016 0.000 0.715 162 K HN 0.014 nan 8.250 nan 0.000 0.439 163 K N 0.055 120.444 120.400 -0.018 0.000 2.074 163 K HA -0.150 4.181 4.320 0.019 0.000 0.209 163 K C 1.824 178.398 176.600 -0.043 0.000 1.048 163 K CA 2.196 58.466 56.287 -0.027 0.000 0.926 163 K CB -0.167 32.316 32.500 -0.027 0.000 0.713 163 K HN 0.134 nan 8.250 nan 0.000 0.444 164 T N 0.271 114.794 114.554 -0.051 0.000 2.635 164 T HA -0.154 4.207 4.350 0.019 0.000 0.267 164 T C 1.812 176.458 174.700 -0.089 0.000 1.040 164 T CA 1.715 63.768 62.100 -0.079 0.000 1.156 164 T CB -0.270 68.546 68.868 -0.087 0.000 0.863 164 T HN 0.012 nan 8.240 nan 0.000 0.430 165 V N 1.396 121.269 119.914 -0.069 0.000 2.427 165 V HA -0.048 4.083 4.120 0.019 0.000 0.248 165 V C 2.323 178.378 176.094 -0.066 0.000 1.051 165 V CA 1.101 63.356 62.300 -0.075 0.000 1.048 165 V CB -0.508 31.286 31.823 -0.049 0.000 0.666 165 V HN 0.401 nan 8.190 nan 0.000 0.456 166 L N -0.002 121.192 121.223 -0.048 0.000 2.554 166 L HA 0.144 4.495 4.340 0.019 0.000 0.226 166 L C 2.417 179.258 176.870 -0.048 0.000 1.137 166 L CA 1.483 56.299 54.840 -0.040 0.000 0.863 166 L CB -1.349 40.696 42.059 -0.025 0.000 0.985 166 L HN 0.392 nan 8.230 nan 0.000 0.451 167 A N -0.678 122.105 122.820 -0.062 0.000 2.167 167 A HA 0.131 4.463 4.320 0.019 0.000 0.214 167 A C 1.089 178.625 177.584 -0.081 0.000 1.151 167 A CA 0.494 52.491 52.037 -0.066 0.000 0.735 167 A CB 0.080 19.035 19.000 -0.074 0.000 0.802 167 A HN 0.290 nan 8.150 nan 0.000 0.467 168 L N -1.079 120.089 121.223 -0.092 0.000 2.309 168 L HA 0.431 4.783 4.340 0.019 0.000 0.261 168 L C -2.360 174.464 176.870 -0.077 0.000 1.021 168 L CA -2.431 52.349 54.840 -0.100 0.000 0.823 168 L CB 1.545 43.517 42.059 -0.144 0.000 1.366 168 L HN -0.066 nan 8.230 nan 0.000 0.423 172 E N 0.235 120.349 120.200 -0.143 0.000 2.422 172 E HA 0.032 4.394 4.350 0.019 0.000 0.260 172 E C 0.971 177.524 176.600 -0.078 0.000 1.108 172 E CA -0.046 56.302 56.400 -0.085 0.000 0.943 172 E CB 1.185 30.846 29.700 -0.066 0.000 0.961 172 E HN 0.322 nan 8.360 nan 0.000 0.443 173 V N 2.251 122.150 119.914 -0.025 0.000 2.515 173 V HA -0.220 3.911 4.120 0.019 0.000 0.250 173 V C 1.575 177.686 176.094 0.028 0.000 1.058 173 V CA 2.466 64.775 62.300 0.015 0.000 1.064 173 V CB -0.376 31.470 31.823 0.039 0.000 0.675 173 V HN 0.655 nan 8.190 nan 0.000 0.461 174 D N -0.177 120.228 120.400 0.009 0.000 2.178 174 D HA -0.143 4.508 4.640 0.019 0.000 0.202 174 D C 2.052 178.360 176.300 0.013 0.000 0.974 174 D CA 1.660 55.674 54.000 0.024 0.000 0.841 174 D CB -0.703 40.109 40.800 0.020 0.000 0.953 174 D HN 0.413 nan 8.370 nan 0.000 0.478 175 V N 1.109 120.985 119.914 -0.064 0.000 2.295 175 V HA -0.230 3.902 4.120 0.019 0.000 0.246 175 V C 2.873 178.920 176.094 -0.078 0.000 1.049 175 V CA 1.349 63.550 62.300 -0.165 0.000 1.024 175 V CB -0.590 30.983 31.823 -0.416 0.000 0.648 175 V HN 0.189 nan 8.190 nan 0.000 0.447 176 L N 0.153 121.351 121.223 -0.042 0.000 2.046 176 L HA -0.188 4.164 4.340 0.019 0.000 0.208 176 L C 2.426 179.572 176.870 0.460 0.000 1.077 176 L CA 2.096 57.060 54.840 0.206 0.000 0.747 176 L CB -0.732 41.418 42.059 0.153 0.000 0.896 176 L HN 0.443 nan 8.230 nan 0.000 0.432 177 N N 0.346 119.202 118.700 0.259 0.000 2.142 177 N HA -0.137 4.615 4.740 0.019 0.000 0.186 177 N C 1.867 177.490 175.510 0.187 0.000 1.023 177 N CA 1.490 54.671 53.050 0.220 0.000 0.852 177 N CB -0.255 38.316 38.487 0.140 0.000 0.998 177 N HN 0.197 nan 8.380 nan 0.000 0.424 178 G N -0.755 108.141 108.800 0.159 0.000 2.440 178 G HA2 -0.189 3.782 3.960 0.019 0.000 0.218 178 G HA3 -0.189 3.782 3.960 0.019 0.000 0.218 178 G C 1.500 176.505 174.900 0.174 0.000 1.154 178 G CA 0.901 46.082 45.100 0.136 0.000 0.767 178 G HN 0.472 nan 8.290 nan 0.000 0.552 179 G N 0.837 109.824 108.800 0.313 0.000 2.418 179 G HA2 -0.143 3.829 3.960 0.019 0.000 0.217 179 G HA3 -0.143 3.829 3.960 0.019 0.000 0.217 179 G C 1.795 176.774 174.900 0.132 0.000 1.158 179 G CA 0.697 46.032 45.100 0.391 0.000 0.771 179 G HN 0.425 nan 8.290 nan 0.000 0.545 180 L N 0.043 121.300 121.223 0.056 0.000 2.131 180 L HA -0.043 4.309 4.340 0.019 0.000 0.210 180 L C 2.749 179.560 176.870 -0.099 0.000 1.092 180 L CA 1.351 56.054 54.840 -0.228 0.000 0.759 180 L CB -0.266 41.679 42.059 -0.190 0.000 0.903 180 L HN 0.259 nan 8.230 nan 0.000 0.435 181 E N 0.945 121.148 120.200 0.006 0.000 2.072 181 E HA -0.192 4.170 4.350 0.019 0.000 0.191 181 E C 2.085 178.689 176.600 0.007 0.000 0.985 181 E CA 1.204 57.615 56.400 0.019 0.000 0.801 181 E CB -0.121 29.608 29.700 0.049 0.000 0.750 181 E HN 0.375 nan 8.360 nan 0.000 0.452 182 I N 0.220 120.794 120.570 0.007 0.000 2.099 182 I HA -0.330 3.852 4.170 0.019 0.000 0.239 182 I C 2.321 178.416 176.117 -0.036 0.000 1.066 182 I CA 1.237 62.537 61.300 0.001 0.000 1.324 182 I CB -0.374 37.631 38.000 0.008 0.000 1.037 182 I HN 0.179 nan 8.210 nan 0.000 0.401 183 L N 0.425 121.560 121.223 -0.147 0.000 2.042 183 L HA -0.252 4.100 4.340 0.019 0.000 0.210 183 L C 2.626 179.474 176.870 -0.038 0.000 1.076 183 L CA 1.507 56.208 54.840 -0.232 0.000 0.749 183 L CB -0.614 41.116 42.059 -0.548 0.000 0.893 183 L HN 0.248 nan 8.230 nan 0.000 0.432 184 K N -0.292 120.088 120.400 -0.034 0.000 2.097 184 K HA -0.156 4.176 4.320 0.019 0.000 0.205 184 K C 1.913 178.552 176.600 0.064 0.000 1.050 184 K CA 1.849 58.152 56.287 0.028 0.000 0.938 184 K CB 0.101 32.611 32.500 0.017 0.000 0.718 184 K HN 0.460 nan 8.250 nan 0.000 0.442 185 T N -2.999 111.587 114.554 0.052 0.000 2.969 185 T HA 0.197 4.559 4.350 0.019 0.000 0.250 185 T C 0.588 175.324 174.700 0.059 0.000 1.021 185 T CA -0.454 61.679 62.100 0.054 0.000 1.003 185 T CB 0.232 69.125 68.868 0.040 0.000 1.040 185 T HN -0.147 nan 8.240 nan 0.000 0.492 186 V N 2.922 122.880 119.914 0.073 0.000 2.715 186 V HA 0.423 4.555 4.120 0.019 0.000 0.299 186 V C -0.271 175.873 176.094 0.084 0.000 1.054 186 V CA -0.012 62.334 62.300 0.076 0.000 1.077 186 V CB 1.086 32.962 31.823 0.088 0.000 0.972 186 V HN 0.512 nan 8.190 nan 0.000 0.484 187 D N 3.956 124.384 120.400 0.046 0.000 2.336 187 D HA 0.276 4.927 4.640 0.019 0.000 0.248 187 D C 0.017 176.325 176.300 0.014 0.000 1.326 187 D CA -0.353 53.650 54.000 0.005 0.000 0.973 187 D CB 1.003 41.775 40.800 -0.047 0.000 1.255 187 D HN 0.369 nan 8.370 nan 0.000 0.558 188 L N 3.100 124.359 121.223 0.061 0.000 2.685 188 L HA 0.301 4.653 4.340 0.019 0.000 0.233 188 L C 2.192 179.167 176.870 0.175 0.000 1.173 188 L CA -0.235 54.660 54.840 0.091 0.000 0.961 188 L CB 0.132 42.250 42.059 0.098 0.000 1.217 188 L HN 0.150 nan 8.230 nan 0.000 0.478 189 R N 0.036 120.600 120.500 0.107 0.000 2.083 189 R HA -0.166 4.186 4.340 0.019 0.000 0.237 189 R C 2.124 178.601 176.300 0.295 0.000 1.137 189 R CA 1.390 57.592 56.100 0.170 0.000 0.951 189 R CB -0.027 30.134 30.300 -0.232 0.000 0.851 189 R HN 0.396 nan 8.270 nan 0.000 0.434 190 Q N -0.503 119.371 119.800 0.124 0.000 2.062 190 Q HA -0.033 4.319 4.340 0.019 0.000 0.196 190 Q C -0.808 175.256 176.000 0.107 0.000 0.967 190 Q CA 1.200 57.072 55.803 0.116 0.000 0.832 190 Q CB -1.158 27.605 28.738 0.041 0.000 0.899 190 Q HN 0.364 nan 8.270 nan 0.000 0.442 191 P HA -0.085 nan 4.420 nan 0.000 0.223 191 P C 1.254 178.516 177.300 -0.062 0.000 1.151 191 P CA 0.950 64.046 63.100 -0.007 0.000 0.787 191 P CB -0.068 31.614 31.700 -0.029 0.000 0.788 192 L N -0.528 120.647 121.223 -0.080 0.000 2.552 192 L HA -0.001 4.351 4.340 0.019 0.000 0.227 192 L C 2.607 179.236 176.870 -0.403 0.000 1.146 192 L CA 0.558 55.181 54.840 -0.362 0.000 0.858 192 L CB -0.768 40.897 42.059 -0.655 0.000 0.969 192 L HN -0.026 nan 8.230 nan 0.000 0.451 193 Q N 0.279 120.042 119.800 -0.062 0.000 2.297 193 Q HA -0.192 4.160 4.340 0.019 0.000 0.208 193 Q C 1.057 177.059 176.000 0.004 0.000 0.981 193 Q CA 1.452 57.303 55.803 0.082 0.000 0.876 193 Q CB -0.198 28.653 28.738 0.189 0.000 0.921 193 Q HN 0.709 nan 8.270 nan 0.000 0.446 194 N N -0.538 118.126 118.700 -0.061 0.000 2.280 194 N HA 0.090 4.841 4.740 0.019 0.000 0.192 194 N C -0.454 174.981 175.510 -0.125 0.000 1.109 194 N CA -0.383 52.623 53.050 -0.075 0.000 0.855 194 N CB 0.884 39.331 38.487 -0.066 0.000 0.974 194 N HN -0.114 nan 8.380 nan 0.000 0.482 195 V N 1.130 120.947 119.914 -0.161 0.000 2.614 195 V HA 0.124 4.256 4.120 0.019 0.000 0.291 195 V C 0.359 176.340 176.094 -0.189 0.000 1.049 195 V CA 0.238 62.425 62.300 -0.189 0.000 1.038 195 V CB 1.405 33.034 31.823 -0.323 0.000 0.980 195 V HN 0.124 nan 8.190 nan 0.000 0.481 199 F N 3.757 123.721 119.950 0.023 0.000 2.610 199 F HA 0.565 5.106 4.527 0.023 0.000 0.355 199 F C -2.048 173.787 175.800 0.059 0.000 1.140 199 F CA -1.483 56.537 58.000 0.033 0.000 1.037 199 F CB 0.783 39.801 39.000 0.029 0.000 1.287 199 F HN 0.081 nan 8.300 nan 0.000 0.457 200 L N 6.173 127.611 121.223 0.358 0.000 2.313 200 L HA 0.570 4.922 4.340 0.019 0.000 0.283 200 L C -0.301 176.700 176.870 0.217 0.000 1.013 200 L CA -0.354 54.633 54.840 0.245 0.000 0.816 200 L CB 1.809 43.997 42.059 0.214 0.000 1.236 200 L HN 0.421 nan 8.230 nan 0.000 0.419 201 R N 3.591 124.183 120.500 0.153 0.000 2.343 201 R HA 0.695 5.047 4.340 0.019 0.000 0.320 201 R C -1.292 175.033 176.300 0.042 0.000 0.956 201 R CA -0.705 55.419 56.100 0.040 0.000 0.836 201 R CB 1.297 31.627 30.300 0.049 0.000 1.151 201 R HN 0.272 nan 8.270 nan 0.000 0.450 202 L N 3.865 125.057 121.223 -0.051 0.000 2.325 202 L HA 0.512 4.864 4.340 0.019 0.000 0.278 202 L C -0.806 176.004 176.870 -0.099 0.000 1.023 202 L CA -0.603 54.338 54.840 0.167 0.000 0.811 202 L CB 0.701 42.974 42.059 0.357 0.000 1.249 202 L HN 0.493 nan 8.230 nan 0.000 0.431 203 Y N -0.103 120.422 120.300 0.374 0.000 2.553 203 Y HA 0.703 5.263 4.550 0.017 0.000 0.347 203 Y C 0.560 176.640 175.900 0.300 0.000 1.019 203 Y CA -1.167 57.095 58.100 0.270 0.000 1.032 203 Y CB 2.188 40.762 38.460 0.190 0.000 1.284 203 Y HN 0.604 nan 8.280 nan 0.000 0.466 204 G N 0.265 109.287 108.800 0.370 0.000 2.343 204 G HA2 0.203 4.174 3.960 0.019 0.000 0.319 204 G HA3 0.203 4.174 3.960 0.019 0.000 0.319 204 G C -0.138 174.933 174.900 0.285 0.000 1.126 204 G CA -0.313 44.966 45.100 0.298 0.000 0.889 204 G HN 0.866 nan 8.290 nan 0.000 0.457 205 Y N 2.489 122.881 120.300 0.153 0.000 2.151 205 Y HA -0.162 4.398 4.550 0.017 0.000 0.284 205 Y C 2.162 178.107 175.900 0.075 0.000 1.166 205 Y CA 1.657 59.812 58.100 0.091 0.000 1.163 205 Y CB 0.163 38.663 38.460 0.067 0.000 0.974 205 Y HN 0.378 nan 8.280 nan 0.000 0.511 206 L N 0.109 121.461 121.223 0.215 0.000 2.592 206 L HA 0.029 4.381 4.340 0.019 0.000 0.227 206 L C 0.315 177.243 176.870 0.098 0.000 1.127 206 L CA -0.118 54.804 54.840 0.138 0.000 0.884 206 L CB -0.374 41.796 42.059 0.185 0.000 1.065 206 L HN 0.049 nan 8.230 nan 0.000 0.457 207 D N 1.253 121.726 120.400 0.122 0.000 2.472 207 D HA -0.038 4.614 4.640 0.019 0.000 0.248 207 D C 1.173 177.526 176.300 0.088 0.000 1.174 207 D CA 0.439 54.537 54.000 0.163 0.000 0.883 207 D CB 1.696 42.647 40.800 0.251 0.000 1.149 207 D HN 0.184 nan 8.370 nan 0.000 0.488 208 G N 3.060 111.908 108.800 0.079 0.000 2.880 208 G HA2 -0.006 3.965 3.960 0.019 0.000 0.209 208 G HA3 -0.006 3.965 3.960 0.019 0.000 0.209 208 G C 1.481 176.399 174.900 0.030 0.000 1.157 208 G CA 0.062 45.185 45.100 0.038 0.000 0.779 208 G HN 0.528 nan 8.290 nan 0.000 0.539 209 L N -0.372 120.874 121.223 0.038 0.000 2.388 209 L HA 0.267 4.619 4.340 0.019 0.000 0.209 209 L C 0.206 177.139 176.870 0.105 0.000 1.061 209 L CA 0.254 55.116 54.840 0.036 0.000 0.834 209 L CB 0.632 42.612 42.059 -0.131 0.000 1.029 209 L HN -0.117 nan 8.230 nan 0.000 0.473 210 V N 2.376 122.373 119.914 0.138 0.000 2.304 210 V HA 0.313 4.445 4.120 0.019 0.000 0.278 210 V C -2.315 173.788 176.094 0.015 0.000 1.018 210 V CA -1.541 60.801 62.300 0.069 0.000 0.814 210 V CB 1.059 32.985 31.823 0.173 0.000 1.021 210 V HN -0.022 nan 8.190 nan 0.000 0.440 211 P HA 0.208 nan 4.420 nan 0.000 0.276 211 P C 0.736 177.910 177.300 -0.210 0.000 1.230 211 P CA -0.522 62.488 63.100 -0.150 0.000 0.776 211 P CB 0.708 32.287 31.700 -0.201 0.000 0.888 212 R N 3.983 124.349 120.500 -0.223 0.000 2.200 212 R HA -0.159 4.192 4.340 0.019 0.000 0.234 212 R C 1.372 177.485 176.300 -0.311 0.000 1.127 212 R CA 1.312 57.244 56.100 -0.281 0.000 0.989 212 R CB -0.782 29.322 30.300 -0.327 0.000 0.869 212 R HN 0.420 nan 8.270 nan 0.000 0.459 213 K N 1.632 121.859 120.400 -0.287 0.000 2.360 213 K HA -0.086 4.246 4.320 0.019 0.000 0.201 213 K C 1.927 178.327 176.600 -0.335 0.000 1.046 213 K CA 1.517 57.639 56.287 -0.276 0.000 0.940 213 K CB -0.323 32.031 32.500 -0.245 0.000 0.748 213 K HN 0.272 nan 8.250 nan 0.000 0.465 214 V N -1.485 118.180 119.914 -0.414 0.000 2.809 214 V HA -0.135 3.997 4.120 0.019 0.000 0.256 214 V C 2.082 177.962 176.094 -0.357 0.000 1.080 214 V CA 0.850 62.881 62.300 -0.449 0.000 1.102 214 V CB -0.453 31.097 31.823 -0.454 0.000 0.705 214 V HN 0.124 nan 8.190 nan 0.000 0.475 215 V N 0.957 120.599 119.914 -0.452 0.000 2.261 215 V HA -0.045 4.087 4.120 0.019 0.000 0.246 215 V C -0.443 175.492 176.094 -0.264 0.000 1.047 215 V CA 1.839 63.847 62.300 -0.488 0.000 1.015 215 V CB -1.899 29.546 31.823 -0.629 0.000 0.642 215 V HN 0.536 nan 8.190 nan 0.000 0.446 219 D N 1.708 122.031 120.400 -0.128 0.000 2.149 219 D HA -0.151 4.501 4.640 0.019 0.000 0.198 219 D C 1.770 178.055 176.300 -0.025 0.000 0.990 219 D CA 1.494 55.462 54.000 -0.053 0.000 0.839 219 D CB 0.168 40.927 40.800 -0.068 0.000 0.948 219 D HN 0.379 nan 8.370 nan 0.000 0.460 220 K N -0.201 120.167 120.400 -0.054 0.000 2.076 220 K HA 0.003 4.334 4.320 0.019 0.000 0.204 220 K C 2.051 178.649 176.600 -0.004 0.000 1.051 220 K CA 0.135 56.408 56.287 -0.023 0.000 0.949 220 K CB -0.046 32.434 32.500 -0.034 0.000 0.726 220 K HN 0.008 nan 8.250 nan 0.000 0.443 221 L N 0.073 121.246 121.223 -0.083 0.000 2.141 221 L HA -0.075 4.276 4.340 0.019 0.000 0.209 221 L C 0.098 177.064 176.870 0.160 0.000 1.094 221 L CA 1.235 56.026 54.840 -0.082 0.000 0.763 221 L CB 0.141 41.994 42.059 -0.344 0.000 0.908 221 L HN 0.215 nan 8.230 nan 0.000 0.437 222 W N 0.380 121.711 121.300 0.053 0.000 2.165 222 W HA 0.415 5.079 4.660 0.006 0.000 0.288 222 W C -1.600 174.950 176.519 0.051 0.000 0.900 222 W CA -2.541 54.851 57.345 0.077 0.000 1.914 222 W CB -0.503 29.003 29.460 0.077 0.000 2.091 222 W HN 0.090 nan 8.180 nan 0.000 0.399 223 P HA -0.220 nan 4.420 nan 0.000 0.222 223 P C 1.274 178.669 177.300 0.159 0.000 1.147 223 P CA 1.633 64.826 63.100 0.154 0.000 0.790 223 P CB 0.276 32.050 31.700 0.123 0.000 0.780 224 H N 0.704 119.850 119.070 0.126 0.000 2.524 224 H HA 0.034 4.596 4.556 0.011 0.000 0.282 224 H C 0.872 176.262 175.328 0.103 0.000 1.016 224 H CA 0.556 56.668 56.048 0.107 0.000 1.270 224 H CB -0.323 29.506 29.762 0.112 0.000 1.394 224 H HN 0.086 nan 8.280 nan 0.000 0.568 225 S N -0.385 115.287 115.700 -0.046 0.000 2.624 225 S HA 0.228 4.710 4.470 0.019 0.000 0.263 225 S C -0.186 174.308 174.600 -0.176 0.000 1.287 225 S CA -0.781 57.287 58.200 -0.219 0.000 0.990 225 S CB 1.778 64.757 63.200 -0.368 0.000 0.950 225 S HN 0.531 nan 8.310 nan 0.000 0.561 226 E N 0.163 120.254 120.200 -0.182 0.000 2.293 226 E HA 0.570 4.932 4.350 0.019 0.000 0.270 226 E C -1.190 175.312 176.600 -0.165 0.000 0.879 226 E CA -0.820 55.481 56.400 -0.165 0.000 0.756 226 E CB 2.274 31.922 29.700 -0.086 0.000 1.208 226 E HN 0.780 nan 8.360 nan 0.000 0.428 227 S N 1.103 116.622 115.700 -0.303 0.000 2.566 227 S HA 0.695 5.177 4.470 0.019 0.000 0.298 227 S C -1.249 173.058 174.600 -0.488 0.000 1.083 227 S CA -0.785 57.336 58.200 -0.131 0.000 0.978 227 S CB 0.839 64.092 63.200 0.089 0.000 1.073 227 S HN 0.469 nan 8.310 nan 0.000 0.491 228 Y N 0.274 120.691 120.300 0.196 0.000 2.332 228 Y HA 0.523 5.090 4.550 0.028 0.000 0.325 228 Y C -0.586 175.461 175.900 0.245 0.000 1.054 228 Y CA -0.844 57.331 58.100 0.125 0.000 1.119 228 Y CB 1.392 39.887 38.460 0.059 0.000 1.168 228 Y HN 0.624 nan 8.280 nan 0.000 0.439 229 I N 4.325 125.055 120.570 0.267 0.000 2.339 229 I HA 0.291 4.472 4.170 0.019 0.000 0.290 229 I C -0.941 175.307 176.117 0.219 0.000 0.994 229 I CA -0.688 60.807 61.300 0.324 0.000 1.191 229 I CB 0.908 39.046 38.000 0.230 0.000 1.343 229 I HN 0.431 nan 8.210 nan 0.000 0.458 230 F N 5.066 125.110 119.950 0.157 0.000 2.434 230 F HA 0.230 4.769 4.527 0.019 0.000 0.358 230 F C 1.457 177.257 175.800 -0.001 0.000 1.136 230 F CA -0.199 57.816 58.000 0.025 0.000 1.157 230 F CB 1.041 40.023 39.000 -0.030 0.000 1.167 230 F HN 0.591 nan 8.300 nan 0.000 0.539 231 A N 3.848 126.694 122.820 0.043 0.000 1.986 231 A HA -0.174 4.158 4.320 0.019 0.000 0.220 231 A C 1.794 179.355 177.584 -0.039 0.000 1.171 231 A CA 1.532 53.531 52.037 -0.064 0.000 0.640 231 A CB -0.277 18.631 19.000 -0.152 0.000 0.811 231 A HN 0.731 nan 8.150 nan 0.000 0.451 232 K N -1.339 119.039 120.400 -0.037 0.000 2.478 232 K HA 0.474 4.805 4.320 0.019 0.000 0.205 232 K C -0.085 176.572 176.600 0.094 0.000 1.033 232 K CA 0.248 56.559 56.287 0.040 0.000 1.091 232 K CB 0.853 33.420 32.500 0.113 0.000 0.844 232 K HN 0.391 nan 8.250 nan 0.000 0.507 233 A N 0.608 123.459 122.820 0.051 0.000 2.311 233 A HA 0.823 5.155 4.320 0.019 0.000 0.334 233 A C -0.003 177.663 177.584 0.136 0.000 1.139 233 A CA -0.481 51.612 52.037 0.094 0.000 0.830 233 A CB 1.197 20.192 19.000 -0.008 0.000 1.234 233 A HN 0.195 nan 8.150 nan 0.000 0.483 234 A N -0.302 122.586 122.820 0.113 0.000 3.774 234 A HA 0.450 4.782 4.320 0.019 0.000 0.171 234 A C 1.134 178.830 177.584 0.185 0.000 1.655 234 A CA 0.694 52.820 52.037 0.149 0.000 1.543 234 A CB -0.757 18.326 19.000 0.138 0.000 1.659 234 A HN 1.112 nan 8.150 nan 0.000 0.636 235 H N -0.798 118.346 119.070 0.123 0.000 2.555 235 H HA 0.458 5.025 4.556 0.019 0.000 0.269 235 H C 0.469 175.946 175.328 0.249 0.000 0.988 235 H CA 0.919 57.101 56.048 0.223 0.000 1.178 235 H CB -0.009 29.902 29.762 0.248 0.000 1.373 235 H HN 0.493 nan 8.280 nan 0.000 0.588 236 A N 0.870 123.665 122.820 -0.040 0.000 3.165 236 A HA 0.293 4.624 4.320 0.019 0.000 0.331 236 A C -1.824 175.305 177.584 -0.759 0.000 1.034 236 A CA -1.140 50.541 52.037 -0.593 0.000 0.906 236 A CB 0.368 18.999 19.000 -0.615 0.000 1.054 236 A HN 0.230 nan 8.150 nan 0.000 0.484 237 P HA -0.186 nan 4.420 nan 0.000 0.220 237 P C 1.259 178.190 177.300 -0.615 0.000 1.148 237 P CA 1.087 63.834 63.100 -0.588 0.000 0.803 237 P CB -0.252 30.858 31.700 -0.983 0.000 0.782 238 F N -1.559 117.886 119.950 -0.842 0.000 2.502 238 F HA 0.077 4.615 4.527 0.018 0.000 0.298 238 F C 2.046 177.556 175.800 -0.484 0.000 1.111 238 F CA 0.450 57.868 58.000 -0.971 0.000 1.445 238 F CB -1.630 36.362 39.000 -1.679 0.000 1.081 238 F HN -0.227 nan 8.300 nan 0.000 0.558 239 I N 0.713 120.674 120.570 -1.015 0.000 2.494 239 I HA -0.159 4.023 4.170 0.019 0.000 0.250 239 I C 2.567 178.485 176.117 -0.332 0.000 1.112 239 I CA 1.148 62.087 61.300 -0.602 0.000 1.438 239 I CB -0.417 37.162 38.000 -0.702 0.000 1.111 239 I HN 0.288 nan 8.210 nan 0.000 0.431 240 S N -0.471 115.056 115.700 -0.287 0.000 2.414 240 S HA -0.108 4.373 4.470 0.019 0.000 0.227 240 S C 0.776 175.127 174.600 -0.416 0.000 1.022 240 S CA 0.817 58.900 58.200 -0.195 0.000 0.958 240 S CB -0.313 62.918 63.200 0.052 0.000 0.797 240 S HN 0.481 nan 8.310 nan 0.000 0.493 241 H N 1.048 120.090 119.070 -0.046 0.000 2.716 241 H HA 0.356 4.924 4.556 0.021 0.000 0.230 241 H C -2.212 173.221 175.328 0.176 0.000 1.401 241 H CA -1.477 54.643 56.048 0.120 0.000 1.168 241 H CB 0.902 30.849 29.762 0.308 0.000 1.935 241 H HN 0.253 nan 8.280 nan 0.000 0.538 242 P HA -0.136 nan 4.420 nan 0.000 0.219 242 P C 1.467 178.940 177.300 0.288 0.000 1.150 242 P CA 1.264 64.478 63.100 0.189 0.000 0.814 242 P CB 0.474 32.233 31.700 0.098 0.000 0.787 243 A N 0.531 123.485 122.820 0.224 0.000 1.898 243 A HA -0.171 4.161 4.320 0.019 0.000 0.216 243 A C 2.205 179.952 177.584 0.271 0.000 1.181 243 A CA 1.603 53.766 52.037 0.210 0.000 0.620 243 A CB -1.202 17.878 19.000 0.135 0.000 0.819 243 A HN 0.099 nan 8.150 nan 0.000 0.442 244 E N -0.915 119.481 120.200 0.327 0.000 2.077 244 E HA -0.155 4.206 4.350 0.019 0.000 0.193 244 E C 1.644 178.505 176.600 0.435 0.000 0.989 244 E CA 1.422 58.032 56.400 0.350 0.000 0.800 244 E CB -0.395 29.538 29.700 0.389 0.000 0.746 244 E HN 0.672 nan 8.360 nan 0.000 0.452 245 F N 0.504 120.711 119.950 0.429 0.000 2.102 245 F HA -0.262 4.277 4.527 0.020 0.000 0.298 245 F C 2.001 177.921 175.800 0.201 0.000 1.105 245 F CA 1.347 59.579 58.000 0.386 0.000 1.239 245 F CB -0.332 38.833 39.000 0.275 0.000 0.991 245 F HN 0.048 nan 8.300 nan 0.000 0.474 246 C N -0.102 119.408 119.300 0.350 0.000 2.440 246 C HA -0.196 4.276 4.460 0.019 0.000 0.278 246 C C 2.841 177.870 174.990 0.064 0.000 1.295 246 C CA 1.331 60.462 59.018 0.189 0.000 1.738 246 C CB -1.659 26.230 27.740 0.248 0.000 1.987 246 C HN 0.592 nan 8.230 nan 0.000 0.492 247 H N 0.200 119.284 119.070 0.024 0.000 2.387 247 H HA -0.073 4.495 4.556 0.019 0.000 0.299 247 H C 2.170 177.436 175.328 -0.103 0.000 1.090 247 H CA 1.260 57.282 56.048 -0.043 0.000 1.332 247 H CB -0.189 29.565 29.762 -0.013 0.000 1.386 247 H HN 0.417 nan 8.280 nan 0.000 0.516 248 L N 0.501 121.549 121.223 -0.292 0.000 2.083 248 L HA -0.204 4.147 4.340 0.019 0.000 0.209 248 L C 2.688 179.323 176.870 -0.391 0.000 1.083 248 L CA 0.760 55.349 54.840 -0.419 0.000 0.752 248 L CB -0.185 41.653 42.059 -0.368 0.000 0.899 248 L HN 0.308 nan 8.230 nan 0.000 0.433 249 L N -1.554 119.477 121.223 -0.321 0.000 2.156 249 L HA -0.162 4.189 4.340 0.019 0.000 0.208 249 L C 2.416 179.276 176.870 -0.017 0.000 1.095 249 L CA 0.534 55.263 54.840 -0.186 0.000 0.770 249 L CB -0.418 41.512 42.059 -0.216 0.000 0.914 249 L HN 0.060 nan 8.230 nan 0.000 0.439 250 V N 0.171 119.987 119.914 -0.163 0.000 2.407 250 V HA -0.259 3.872 4.120 0.019 0.000 0.248 250 V C 2.725 178.665 176.094 -0.258 0.000 1.055 250 V CA 1.785 63.913 62.300 -0.288 0.000 1.049 250 V CB -0.772 30.787 31.823 -0.441 0.000 0.662 250 V HN 0.470 nan 8.190 nan 0.000 0.455 251 A N -0.215 122.398 122.820 -0.346 0.000 1.929 251 A HA -0.139 4.193 4.320 0.019 0.000 0.216 251 A C 2.126 179.616 177.584 -0.156 0.000 1.176 251 A CA 1.714 53.588 52.037 -0.272 0.000 0.628 251 A CB -0.505 18.270 19.000 -0.376 0.000 0.816 251 A HN 0.446 nan 8.150 nan 0.000 0.444 252 L N 0.173 121.309 121.223 -0.145 0.000 2.083 252 L HA -0.135 4.216 4.340 0.019 0.000 0.209 252 L C 2.214 179.086 176.870 0.004 0.000 1.083 252 L CA 2.534 57.337 54.840 -0.063 0.000 0.752 252 L CB -0.570 41.448 42.059 -0.069 0.000 0.899 252 L HN 0.457 nan 8.230 nan 0.000 0.433 253 K N -1.170 119.247 120.400 0.028 0.000 2.103 253 K HA -0.229 4.103 4.320 0.019 0.000 0.207 253 K C 2.061 178.657 176.600 -0.007 0.000 1.048 253 K CA 1.489 57.801 56.287 0.041 0.000 0.930 253 K CB -0.099 32.335 32.500 -0.110 0.000 0.716 253 K HN 0.409 nan 8.250 nan 0.000 0.444 254 Q N 0.215 119.993 119.800 -0.037 0.000 2.297 254 Q HA -0.157 4.194 4.340 0.019 0.000 0.208 254 Q C 1.452 177.452 176.000 0.000 0.000 0.981 254 Q CA 1.384 57.172 55.803 -0.025 0.000 0.876 254 Q CB 0.012 28.729 28.738 -0.034 0.000 0.921 254 Q HN 0.350 nan 8.270 nan 0.000 0.446 255 R N 0.104 120.611 120.500 0.011 0.000 2.334 255 R HA 0.109 4.460 4.340 0.019 0.000 0.216 255 R C 0.502 176.829 176.300 0.045 0.000 0.905 255 R CA -0.044 56.073 56.100 0.028 0.000 1.064 255 R CB 0.686 31.004 30.300 0.030 0.000 1.046 255 R HN 0.037 nan 8.270 nan 0.000 0.508 256 V N -3.446 116.497 119.914 0.048 0.000 2.960 256 V HA 0.810 4.941 4.120 0.019 0.000 0.315 256 V C 0.295 176.422 176.094 0.054 0.000 1.087 256 V CA -1.075 61.262 62.300 0.063 0.000 0.982 256 V CB 1.603 33.478 31.823 0.087 0.000 1.039 256 V HN 0.058 nan 8.190 nan 0.000 0.437 257 G N 1.574 110.409 108.800 0.057 0.000 2.562 257 G HA2 0.600 4.572 3.960 0.019 0.000 0.275 257 G HA3 0.600 4.572 3.960 0.019 0.000 0.275 257 G C 0.004 174.937 174.900 0.056 0.000 1.196 257 G CA 0.167 45.296 45.100 0.048 0.000 0.908 257 G HN 1.600 nan 8.290 nan 0.000 0.524 258 S N 0.000 115.727 115.700 0.045 0.000 2.498 258 S HA 0.000 4.482 4.470 0.019 0.000 0.327 258 S CA 0.000 58.229 58.200 0.048 0.000 1.107 258 S CB 0.000 63.214 63.200 0.023 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517