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 3cdx_1_D DATA FIRST_RESID 8 DATA SEQUENCE SRIACDIDFD RDGRQAGYAR APLSRNNSGW GTVEIPITVV KNGSGPTVLL DATA SEQUENCE TGGVHGDEYE GQIAISDLAR RLRPEEVQGR VIMLPAVNMP AIQSDTRLSP DATA SEQUENCE VDGRDINRCF PGDPRGTFSQ MLAHFLDSVI LPMADISVDM HTAGHSYDST DATA SEQUENCE PSTNMHXXXD PALRARTLAA AEAFGAPHNV VXXXXXXXST FTSCVERRGI DATA SEQUENCE VSLGTELGGW GRVNIEGVRI GKRGILNVLK HMGVIEGTPE TAQRGGAAGT DATA SEQUENCE RHMMVREADA YVMAPRTGLF EPTHYVGEEV RTGETAGWIH FVEDVDTAPL DATA SEQUENCE ELLYRRDGIV WFGAGPGRVT RGDAVAVVME DY 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.683 174.600 0.138 0.000 1.055 8 S CA 0.000 58.344 58.200 0.241 0.000 1.107 8 S CB 0.000 63.466 63.200 0.444 0.000 0.593 9 R N 2.080 122.618 120.500 0.065 0.000 2.189 9 R HA 0.152 4.492 4.340 -0.001 0.000 0.223 9 R C 0.440 176.741 176.300 0.002 0.000 1.092 9 R CA 0.934 57.049 56.100 0.025 0.000 0.989 9 R CB -0.283 30.011 30.300 -0.009 0.000 0.876 9 R HN 0.596 nan 8.270 nan 0.000 0.457 10 I N 1.984 122.531 120.570 -0.039 0.000 2.505 10 I HA 0.035 4.205 4.170 -0.001 0.000 0.287 10 I C 0.320 176.386 176.117 -0.086 0.000 1.104 10 I CA -0.331 60.852 61.300 -0.196 0.000 1.387 10 I CB 0.854 38.497 38.000 -0.595 0.000 1.404 10 I HN 0.076 nan 8.210 nan 0.000 0.528 11 A N 6.553 129.348 122.820 -0.042 0.000 2.306 11 A HA 0.567 4.887 4.320 -0.001 0.000 0.314 11 A C -0.672 176.958 177.584 0.077 0.000 1.164 11 A CA -0.371 51.699 52.037 0.054 0.000 0.822 11 A CB 1.257 20.291 19.000 0.057 0.000 1.130 11 A HN 0.826 nan 8.150 nan 0.000 0.496 12 C N 1.538 120.941 119.300 0.172 0.000 2.608 12 C HA 0.573 5.033 4.460 -0.001 0.000 0.325 12 C C -0.089 175.002 174.990 0.168 0.000 1.147 12 C CA -0.638 58.503 59.018 0.205 0.000 1.359 12 C CB 0.962 28.929 27.740 0.378 0.000 1.912 12 C HN 0.919 nan 8.230 nan 0.000 0.466 13 D N 2.811 123.273 120.400 0.103 0.000 2.360 13 D HA 0.189 4.829 4.640 -0.001 0.000 0.210 13 D C 0.654 176.961 176.300 0.011 0.000 1.047 13 D CA 0.426 54.464 54.000 0.063 0.000 0.854 13 D CB 0.252 41.079 40.800 0.045 0.000 0.936 13 D HN 0.609 nan 8.370 nan 0.000 0.514 14 I N 1.857 122.398 120.570 -0.049 0.000 2.752 14 I HA -0.112 4.058 4.170 -0.001 0.000 0.289 14 I C 0.725 176.701 176.117 -0.234 0.000 1.197 14 I CA 0.307 61.455 61.300 -0.252 0.000 1.432 14 I CB 0.438 38.099 38.000 -0.565 0.000 1.359 14 I HN -0.252 nan 8.210 nan 0.000 0.571 15 D N 6.841 127.129 120.400 -0.186 0.000 2.411 15 D HA 0.100 4.739 4.640 -0.001 0.000 0.225 15 D C 0.607 176.849 176.300 -0.097 0.000 1.156 15 D CA -0.109 53.853 54.000 -0.063 0.000 0.874 15 D CB 0.429 41.217 40.800 -0.020 0.000 1.034 15 D HN 0.289 nan 8.370 nan 0.000 0.502 16 F N 1.147 121.108 119.950 0.018 0.000 2.502 16 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 16 F C 1.796 177.601 175.800 0.009 0.000 1.111 16 F CA 0.468 58.476 58.000 0.013 0.000 1.445 16 F CB 0.309 39.314 39.000 0.010 0.000 1.081 16 F HN 0.293 nan 8.300 nan 0.000 0.558 17 D N -0.170 120.325 120.400 0.157 0.000 2.339 17 D HA 0.007 4.646 4.640 -0.001 0.000 0.217 17 D C 0.794 177.124 176.300 0.049 0.000 1.050 17 D CA 0.168 54.223 54.000 0.092 0.000 0.856 17 D CB -0.114 40.731 40.800 0.075 0.000 0.922 17 D HN 0.145 nan 8.370 nan 0.000 0.518 18 R N 1.407 121.922 120.500 0.026 0.000 2.265 18 R HA 0.112 4.452 4.340 -0.001 0.000 0.314 18 R C -0.605 175.694 176.300 -0.001 0.000 1.053 18 R CA -0.458 55.643 56.100 0.003 0.000 0.931 18 R CB 0.491 30.779 30.300 -0.020 0.000 1.024 18 R HN -0.325 nan 8.270 nan 0.000 0.457 19 D N 2.934 123.335 120.400 0.003 0.000 2.455 19 D HA 0.378 5.018 4.640 -0.001 0.000 0.241 19 D C 0.639 176.934 176.300 -0.008 0.000 1.138 19 D CA 1.837 55.838 54.000 0.001 0.000 0.877 19 D CB 1.310 42.112 40.800 0.003 0.000 1.187 19 D HN 0.796 nan 8.370 nan 0.000 0.451 20 G N 1.701 110.495 108.800 -0.009 0.000 2.342 20 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.220 20 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.220 20 G C -0.927 173.959 174.900 -0.023 0.000 1.243 20 G CA -0.891 44.200 45.100 -0.015 0.000 1.083 20 G HN 0.596 nan 8.290 nan 0.000 0.500 21 R N 0.519 121.000 120.500 -0.031 0.000 2.437 21 R HA 0.609 4.949 4.340 -0.001 0.000 0.310 21 R C -0.861 175.402 176.300 -0.061 0.000 0.955 21 R CA -0.439 55.636 56.100 -0.040 0.000 0.851 21 R CB 1.129 31.411 30.300 -0.031 0.000 1.161 21 R HN 0.567 nan 8.270 nan 0.000 0.446 22 Q N 2.188 121.935 119.800 -0.088 0.000 2.325 22 Q HA 0.528 4.868 4.340 -0.001 0.000 0.270 22 Q C -1.387 174.536 176.000 -0.128 0.000 1.020 22 Q CA -0.662 55.071 55.803 -0.117 0.000 0.785 22 Q CB 2.473 31.109 28.738 -0.170 0.000 1.259 22 Q HN 0.644 nan 8.270 nan 0.000 0.452 23 A N 1.964 124.709 122.820 -0.124 0.000 2.319 23 A HA 0.931 5.250 4.320 -0.001 0.000 0.310 23 A C -0.265 177.183 177.584 -0.228 0.000 1.152 23 A CA -0.103 51.836 52.037 -0.162 0.000 0.783 23 A CB 1.135 20.056 19.000 -0.131 0.000 1.184 23 A HN 0.797 nan 8.150 nan 0.000 0.474 24 G N 0.412 109.011 108.800 -0.335 0.000 2.664 24 G HA2 0.596 4.556 3.960 -0.001 0.000 0.303 24 G HA3 0.596 4.556 3.960 -0.001 0.000 0.303 24 G C -1.891 172.656 174.900 -0.588 0.000 1.243 24 G CA -0.415 44.447 45.100 -0.397 0.000 0.826 24 G HN 0.555 nan 8.290 nan 0.000 0.498 25 Y N -0.299 120.018 120.300 0.027 0.000 2.492 25 Y HA 0.677 5.227 4.550 -0.001 0.000 0.346 25 Y C 0.448 176.373 175.900 0.042 0.000 0.997 25 Y CA -0.602 57.520 58.100 0.037 0.000 1.025 25 Y CB 2.368 40.843 38.460 0.025 0.000 1.263 25 Y HN 0.767 nan 8.280 nan 0.000 0.454 26 A N 3.018 125.953 122.820 0.192 0.000 2.366 26 A HA 0.567 4.886 4.320 -0.001 0.000 0.272 26 A C -0.175 177.418 177.584 0.015 0.000 1.135 26 A CA -0.728 51.339 52.037 0.051 0.000 0.804 26 A CB 0.136 19.059 19.000 -0.127 0.000 1.064 26 A HN 0.820 nan 8.150 nan 0.000 0.499 27 R N 2.184 122.676 120.500 -0.014 0.000 2.230 27 R HA 0.422 4.762 4.340 -0.001 0.000 0.337 27 R C -0.158 176.112 176.300 -0.050 0.000 1.063 27 R CA -0.023 56.074 56.100 -0.005 0.000 0.935 27 R CB 1.094 31.409 30.300 0.024 0.000 1.121 27 R HN 0.729 nan 8.270 nan 0.000 0.486 28 A N 5.554 128.361 122.820 -0.022 0.000 2.276 28 A HA 0.416 4.736 4.320 -0.001 0.000 0.300 28 A C -2.133 175.521 177.584 0.116 0.000 1.235 28 A CA -1.801 50.229 52.037 -0.011 0.000 0.867 28 A CB 0.269 19.273 19.000 0.007 0.000 1.137 28 A HN 0.390 nan 8.150 nan 0.000 0.527 29 P HA 0.312 nan 4.420 nan 0.000 0.275 29 P C -0.865 176.544 177.300 0.183 0.000 1.227 29 P CA -0.017 63.144 63.100 0.102 0.000 0.781 29 P CB 1.056 32.790 31.700 0.058 0.000 0.906 30 L N 1.640 122.933 121.223 0.117 0.000 2.476 30 L HA 0.267 4.607 4.340 -0.001 0.000 0.269 30 L C -0.342 176.519 176.870 -0.016 0.000 0.965 30 L CA -0.609 54.277 54.840 0.076 0.000 0.845 30 L CB 2.228 44.278 42.059 -0.015 0.000 1.259 30 L HN 0.317 nan 8.230 nan 0.000 0.403 31 S N 4.823 120.492 115.700 -0.052 0.000 2.430 31 S HA 0.560 5.029 4.470 -0.001 0.000 0.289 31 S C -0.245 174.296 174.600 -0.098 0.000 1.143 31 S CA -0.477 57.650 58.200 -0.123 0.000 1.067 31 S CB 0.317 63.415 63.200 -0.170 0.000 0.964 31 S HN 0.605 nan 8.310 nan 0.000 0.485 32 R N 3.312 123.757 120.500 -0.090 0.000 2.828 32 R HA 0.434 4.774 4.340 -0.001 0.000 0.264 32 R C 0.913 177.170 176.300 -0.071 0.000 1.022 32 R CA -1.100 54.956 56.100 -0.073 0.000 1.021 32 R CB 0.423 30.689 30.300 -0.057 0.000 1.163 32 R HN 0.508 nan 8.270 nan 0.000 0.494 33 N N 1.620 120.287 118.700 -0.055 0.000 2.149 33 N HA -0.173 4.567 4.740 -0.001 0.000 0.188 33 N C 0.763 176.258 175.510 -0.025 0.000 1.019 33 N CA 1.537 54.560 53.050 -0.045 0.000 0.857 33 N CB -0.156 38.311 38.487 -0.033 0.000 0.997 33 N HN 0.567 nan 8.380 nan 0.000 0.426 34 N N -0.995 117.698 118.700 -0.012 0.000 2.273 34 N HA 0.048 4.787 4.740 -0.001 0.000 0.231 34 N C -0.758 174.773 175.510 0.035 0.000 1.134 34 N CA -0.099 52.959 53.050 0.014 0.000 0.856 34 N CB 0.394 38.888 38.487 0.012 0.000 1.068 34 N HN -0.172 nan 8.380 nan 0.000 0.510 35 S N -1.038 114.677 115.700 0.023 0.000 2.777 35 S HA 0.405 4.874 4.470 -0.001 0.000 0.140 35 S C 0.821 175.427 174.600 0.010 0.000 1.233 35 S CA -0.287 57.950 58.200 0.060 0.000 1.157 35 S CB -0.544 62.677 63.200 0.036 0.000 1.600 35 S HN 0.348 nan 8.310 nan 0.000 0.432 36 G N 1.652 110.429 108.800 -0.038 0.000 2.443 36 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.219 36 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.219 36 G C 0.644 175.249 174.900 -0.493 0.000 1.131 36 G CA 0.443 45.276 45.100 -0.445 0.000 0.775 36 G HN 0.708 nan 8.290 nan 0.000 0.547 37 W N 1.737 123.037 121.300 -0.000 0.000 2.616 37 W HA 0.458 5.118 4.660 -0.001 0.000 0.419 37 W C 0.788 177.307 176.519 0.000 0.000 0.835 37 W CA -1.352 55.995 57.345 0.003 0.000 2.483 37 W CB -0.004 29.457 29.460 0.001 0.000 1.289 37 W HN 0.123 nan 8.180 nan 0.000 0.755 38 G N 1.390 110.265 108.800 0.125 0.000 2.569 38 G HA2 0.366 4.326 3.960 -0.001 0.000 0.249 38 G HA3 0.366 4.326 3.960 -0.001 0.000 0.249 38 G C 0.023 174.962 174.900 0.063 0.000 1.216 38 G CA 0.271 45.416 45.100 0.075 0.000 0.845 38 G HN -0.014 nan 8.290 nan 0.000 0.568 39 T N -2.350 112.230 114.554 0.043 0.000 2.907 39 T HA 0.597 4.947 4.350 -0.001 0.000 0.292 39 T C -0.863 173.847 174.700 0.017 0.000 1.043 39 T CA -0.771 61.356 62.100 0.045 0.000 1.003 39 T CB 1.977 70.867 68.868 0.036 0.000 1.084 39 T HN 0.438 nan 8.240 nan 0.000 0.483 40 V N 2.449 122.396 119.914 0.054 0.000 2.384 40 V HA 0.396 4.515 4.120 -0.001 0.000 0.287 40 V C 0.001 176.123 176.094 0.046 0.000 1.020 40 V CA -0.746 61.577 62.300 0.038 0.000 0.850 40 V CB 1.239 33.108 31.823 0.075 0.000 0.987 40 V HN 0.973 nan 8.190 nan 0.000 0.436 41 E N 5.247 125.433 120.200 -0.024 0.000 2.105 41 E HA 0.361 4.711 4.350 -0.001 0.000 0.285 41 E C -0.766 175.895 176.600 0.101 0.000 1.055 41 E CA -0.379 55.994 56.400 -0.046 0.000 0.843 41 E CB 0.966 30.441 29.700 -0.376 0.000 1.067 41 E HN 0.439 nan 8.360 nan 0.000 0.398 42 I N 5.413 126.099 120.570 0.193 0.000 2.321 42 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 42 I C -2.255 174.048 176.117 0.311 0.000 0.998 42 I CA -3.179 58.251 61.300 0.217 0.000 1.227 42 I CB 0.547 38.624 38.000 0.128 0.000 1.368 42 I HN 0.165 nan 8.210 nan 0.000 0.466 43 P HA 0.323 nan 4.420 nan 0.000 0.271 43 P C -0.511 176.815 177.300 0.044 0.000 1.226 43 P CA 0.187 63.341 63.100 0.090 0.000 0.765 43 P CB 0.648 32.404 31.700 0.094 0.000 0.835 44 I N 2.477 123.025 120.570 -0.036 0.000 2.499 44 I HA 0.329 4.499 4.170 -0.001 0.000 0.288 44 I C -0.155 175.933 176.117 -0.049 0.000 1.048 44 I CA -0.350 60.971 61.300 0.035 0.000 1.062 44 I CB 2.435 40.521 38.000 0.142 0.000 1.238 44 I HN 0.116 nan 8.210 nan 0.000 0.426 45 T N 5.212 119.760 114.554 -0.010 0.000 2.848 45 T HA 0.483 4.833 4.350 -0.001 0.000 0.285 45 T C -1.027 173.677 174.700 0.007 0.000 0.995 45 T CA -0.523 61.556 62.100 -0.036 0.000 0.970 45 T CB 2.374 71.221 68.868 -0.033 0.000 0.976 45 T HN 0.317 nan 8.240 nan 0.000 0.441 46 V N 4.593 124.486 119.914 -0.034 0.000 2.483 46 V HA 0.681 4.801 4.120 -0.001 0.000 0.297 46 V C -1.086 174.999 176.094 -0.015 0.000 1.027 46 V CA -0.491 61.809 62.300 0.001 0.000 0.855 46 V CB 1.515 33.319 31.823 -0.033 0.000 0.995 46 V HN 0.711 nan 8.190 nan 0.000 0.424 47 V N 7.226 127.149 119.914 0.015 0.000 2.370 47 V HA 0.569 4.688 4.120 -0.001 0.000 0.283 47 V C -0.089 176.019 176.094 0.023 0.000 1.023 47 V CA -0.590 61.716 62.300 0.009 0.000 0.857 47 V CB 1.579 33.409 31.823 0.011 0.000 0.985 47 V HN 0.889 nan 8.190 nan 0.000 0.443 48 K N 4.190 124.599 120.400 0.015 0.000 2.545 48 K HA 0.580 4.900 4.320 -0.001 0.000 0.252 48 K C -1.333 175.275 176.600 0.014 0.000 0.948 48 K CA -0.525 55.777 56.287 0.024 0.000 0.827 48 K CB 1.454 33.975 32.500 0.034 0.000 1.128 48 K HN 0.704 nan 8.250 nan 0.000 0.429 49 N N 2.433 121.142 118.700 0.015 0.000 2.324 49 N HA 0.506 5.245 4.740 -0.001 0.000 0.285 49 N C -0.193 175.323 175.510 0.010 0.000 1.076 49 N CA 0.976 54.032 53.050 0.010 0.000 0.864 49 N CB 1.937 40.428 38.487 0.007 0.000 1.632 49 N HN 0.827 nan 8.380 nan 0.000 0.478 50 G N 1.309 110.114 108.800 0.008 0.000 2.556 50 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.283 50 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.283 50 G C -0.544 174.361 174.900 0.007 0.000 1.177 50 G CA 0.310 45.413 45.100 0.006 0.000 0.978 50 G HN 0.945 nan 8.290 nan 0.000 0.554 51 S N -0.308 115.395 115.700 0.005 0.000 2.549 51 S HA 0.857 5.326 4.470 -0.001 0.000 0.280 51 S C 0.220 174.821 174.600 0.003 0.000 1.109 51 S CA 0.998 59.201 58.200 0.004 0.000 0.905 51 S CB 1.301 64.502 63.200 0.002 0.000 1.081 51 S HN 2.689 nan 8.310 nan 0.000 0.477 52 G N 3.077 111.879 108.800 0.003 0.000 2.369 52 G HA2 0.249 4.209 3.960 -0.001 0.000 0.295 52 G HA3 0.249 4.209 3.960 -0.001 0.000 0.295 52 G C -3.503 171.400 174.900 0.005 0.000 1.298 52 G CA -0.682 44.418 45.100 0.001 0.000 0.940 52 G HN 0.633 nan 8.290 nan 0.000 0.536 53 P HA 0.573 nan 4.420 nan 0.000 0.281 53 P C -0.538 176.774 177.300 0.019 0.000 1.281 53 P CA -0.202 62.903 63.100 0.009 0.000 0.811 53 P CB 1.144 32.847 31.700 0.005 0.000 1.154 54 T N 0.232 114.799 114.554 0.020 0.000 2.749 54 T HA 0.344 4.694 4.350 -0.001 0.000 0.287 54 T C -0.122 174.600 174.700 0.036 0.000 0.970 54 T CA -0.328 61.790 62.100 0.030 0.000 0.980 54 T CB 0.376 69.258 68.868 0.024 0.000 0.924 54 T HN 0.058 nan 8.240 nan 0.000 0.456 55 V N 5.076 125.020 119.914 0.049 0.000 2.394 55 V HA 0.464 4.584 4.120 -0.001 0.000 0.282 55 V C -0.208 175.927 176.094 0.069 0.000 1.031 55 V CA -0.849 61.488 62.300 0.061 0.000 0.881 55 V CB 1.301 33.164 31.823 0.068 0.000 0.982 55 V HN 0.671 nan 8.190 nan 0.000 0.451 56 L N 7.009 128.276 121.223 0.075 0.000 2.305 56 L HA 0.624 4.964 4.340 -0.001 0.000 0.284 56 L C -0.864 176.071 176.870 0.108 0.000 1.013 56 L CA 0.092 54.986 54.840 0.089 0.000 0.819 56 L CB 1.185 43.298 42.059 0.090 0.000 1.227 56 L HN 0.552 nan 8.230 nan 0.000 0.417 57 L N 5.319 126.602 121.223 0.100 0.000 2.294 57 L HA 0.583 4.922 4.340 -0.001 0.000 0.283 57 L C -0.188 176.730 176.870 0.080 0.000 1.015 57 L CA -0.455 54.445 54.840 0.100 0.000 0.831 57 L CB 1.700 43.813 42.059 0.090 0.000 1.217 57 L HN 0.731 nan 8.230 nan 0.000 0.420 58 T N -0.363 114.235 114.554 0.073 0.000 2.856 58 T HA 0.866 5.215 4.350 -0.001 0.000 0.283 58 T C -0.047 174.639 174.700 -0.022 0.000 1.008 58 T CA -0.713 61.388 62.100 0.002 0.000 0.997 58 T CB 2.308 71.116 68.868 -0.100 0.000 0.992 58 T HN 0.619 nan 8.240 nan 0.000 0.454 59 G N -0.697 108.077 108.800 -0.044 0.000 2.725 59 G HA2 0.615 4.574 3.960 -0.001 0.000 0.288 59 G HA3 0.615 4.574 3.960 -0.001 0.000 0.288 59 G C 0.609 175.464 174.900 -0.075 0.000 1.399 59 G CA -0.449 44.610 45.100 -0.068 0.000 0.859 59 G HN 1.747 nan 8.290 nan 0.000 0.479 60 G N -1.408 107.343 108.800 -0.082 0.000 2.283 60 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.280 60 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.280 60 G C 1.147 176.015 174.900 -0.054 0.000 1.029 60 G CA 0.803 45.880 45.100 -0.038 0.000 0.840 60 G HN 1.243 nan 8.290 nan 0.000 0.505 61 V N -0.802 119.013 119.914 -0.165 0.000 2.407 61 V HA -0.044 4.075 4.120 -0.001 0.000 0.248 61 V C 1.407 177.415 176.094 -0.143 0.000 1.055 61 V CA 2.092 64.298 62.300 -0.157 0.000 1.049 61 V CB -0.339 31.367 31.823 -0.195 0.000 0.662 61 V HN 0.700 nan 8.190 nan 0.000 0.455 62 H N -1.351 117.744 119.070 0.042 0.000 2.457 62 H HA 0.456 5.012 4.556 -0.001 0.000 0.335 62 H C 1.183 176.519 175.328 0.013 0.000 1.115 62 H CA 0.022 56.108 56.048 0.063 0.000 1.219 62 H CB 1.614 31.438 29.762 0.103 0.000 1.471 62 H HN 0.130 nan 8.280 nan 0.000 0.491 63 G N 1.423 110.326 108.800 0.171 0.000 2.471 63 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 63 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 63 G C 0.756 175.699 174.900 0.072 0.000 1.125 63 G CA 0.637 45.804 45.100 0.112 0.000 0.775 63 G HN 0.777 nan 8.290 nan 0.000 0.548 64 D N -0.023 120.383 120.400 0.009 0.000 2.427 64 D HA 0.077 4.717 4.640 -0.001 0.000 0.224 64 D C 0.071 175.968 176.300 -0.672 0.000 1.157 64 D CA -0.218 53.669 54.000 -0.189 0.000 0.828 64 D CB -0.021 40.861 40.800 0.136 0.000 0.974 64 D HN 0.255 nan 8.370 nan 0.000 0.498 65 E N 0.252 120.179 120.200 -0.456 0.000 2.256 65 E HA 0.168 4.517 4.350 -0.001 0.000 0.243 65 E C -0.269 176.167 176.600 -0.273 0.000 0.925 65 E CA -0.569 55.607 56.400 -0.373 0.000 0.748 65 E CB 0.761 30.402 29.700 -0.098 0.000 1.206 65 E HN 0.087 nan 8.360 nan 0.000 0.428 66 Y N 0.874 121.187 120.300 0.021 0.000 2.314 66 Y HA -0.044 4.506 4.550 -0.001 0.000 0.294 66 Y C 1.927 177.839 175.900 0.021 0.000 1.119 66 Y CA 0.382 58.495 58.100 0.021 0.000 1.179 66 Y CB -0.045 38.424 38.460 0.016 0.000 1.025 66 Y HN 0.385 nan 8.280 nan 0.000 0.541 67 E N 0.220 120.517 120.200 0.161 0.000 2.085 67 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 67 E C 2.546 179.205 176.600 0.098 0.000 0.994 67 E CA 1.411 57.886 56.400 0.124 0.000 0.801 67 E CB -0.775 28.983 29.700 0.097 0.000 0.743 67 E HN 0.477 nan 8.360 nan 0.000 0.453 68 G N 0.274 109.117 108.800 0.073 0.000 2.422 68 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.218 68 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.218 68 G C 1.338 176.272 174.900 0.058 0.000 1.146 68 G CA 0.751 45.885 45.100 0.058 0.000 0.769 68 G HN 0.260 nan 8.290 nan 0.000 0.547 69 Q N -0.185 119.657 119.800 0.070 0.000 2.079 69 Q HA 0.037 4.376 4.340 -0.001 0.000 0.200 69 Q C 2.556 178.602 176.000 0.076 0.000 0.974 69 Q CA 0.917 56.766 55.803 0.078 0.000 0.840 69 Q CB -0.183 28.621 28.738 0.109 0.000 0.898 69 Q HN 0.509 nan 8.270 nan 0.000 0.430 70 I N 0.859 121.481 120.570 0.086 0.000 2.142 70 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 70 I C 2.463 178.612 176.117 0.054 0.000 1.078 70 I CA 1.128 62.468 61.300 0.066 0.000 1.343 70 I CB -0.411 37.629 38.000 0.066 0.000 1.046 70 I HN 0.177 nan 8.210 nan 0.000 0.405 71 A N 0.810 123.666 122.820 0.060 0.000 1.898 71 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 71 A C 2.272 179.883 177.584 0.045 0.000 1.181 71 A CA 1.456 53.523 52.037 0.050 0.000 0.620 71 A CB -0.760 18.279 19.000 0.064 0.000 0.819 71 A HN 0.400 nan 8.150 nan 0.000 0.442 72 I N 0.470 121.071 120.570 0.052 0.000 2.406 72 I HA -0.178 3.991 4.170 -0.001 0.000 0.249 72 I C 2.797 178.938 176.117 0.039 0.000 1.122 72 I CA 1.352 62.681 61.300 0.048 0.000 1.431 72 I CB -0.210 37.822 38.000 0.053 0.000 1.087 72 I HN 0.490 nan 8.210 nan 0.000 0.424 73 S N 0.039 115.764 115.700 0.041 0.000 2.406 73 S HA -0.228 4.241 4.470 -0.001 0.000 0.228 73 S C 1.658 176.274 174.600 0.026 0.000 1.020 73 S CA 1.469 59.690 58.200 0.035 0.000 0.965 73 S CB -0.446 62.780 63.200 0.043 0.000 0.798 73 S HN 0.471 nan 8.310 nan 0.000 0.488 74 D N 1.046 121.462 120.400 0.026 0.000 2.097 74 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 74 D C 1.915 178.224 176.300 0.014 0.000 0.984 74 D CA 1.061 55.072 54.000 0.019 0.000 0.826 74 D CB -0.352 40.459 40.800 0.018 0.000 0.973 74 D HN 0.313 nan 8.370 nan 0.000 0.460 75 L N 0.477 121.710 121.223 0.017 0.000 2.046 75 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 75 L C 2.206 179.083 176.870 0.013 0.000 1.077 75 L CA 1.981 56.830 54.840 0.013 0.000 0.747 75 L CB -0.931 41.138 42.059 0.017 0.000 0.896 75 L HN 0.129 nan 8.230 nan 0.000 0.432 76 A N -0.598 122.232 122.820 0.015 0.000 1.940 76 A HA -0.293 4.027 4.320 -0.001 0.000 0.219 76 A C 2.535 180.118 177.584 -0.001 0.000 1.176 76 A CA 2.025 54.066 52.037 0.008 0.000 0.631 76 A CB -0.675 18.330 19.000 0.008 0.000 0.814 76 A HN 0.501 nan 8.150 nan 0.000 0.446 77 R N -0.869 119.633 120.500 0.002 0.000 2.115 77 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 77 R C 2.067 178.366 176.300 -0.001 0.000 1.111 77 R CA 1.479 57.579 56.100 -0.001 0.000 0.976 77 R CB -0.064 30.239 30.300 0.005 0.000 0.870 77 R HN 0.535 nan 8.270 nan 0.000 0.445 78 R N -0.749 119.752 120.500 0.001 0.000 2.279 78 R HA 0.123 4.462 4.340 -0.001 0.000 0.195 78 R C -0.011 176.289 176.300 -0.000 0.000 0.905 78 R CA -0.388 55.712 56.100 0.000 0.000 1.044 78 R CB 0.145 30.445 30.300 0.001 0.000 1.056 78 R HN 0.027 nan 8.270 nan 0.000 0.535 79 L N 3.329 124.553 121.223 0.001 0.000 2.462 79 L HA 0.049 4.389 4.340 -0.001 0.000 0.272 79 L C -0.070 176.800 176.870 -0.001 0.000 1.166 79 L CA 0.379 55.220 54.840 0.002 0.000 0.880 79 L CB 0.298 42.361 42.059 0.006 0.000 1.142 79 L HN 0.046 nan 8.230 nan 0.000 0.473 80 R N 4.540 125.040 120.500 -0.001 0.000 2.604 80 R HA 0.495 4.834 4.340 -0.001 0.000 0.287 80 R C -2.095 174.204 176.300 -0.001 0.000 0.970 80 R CA -1.923 54.175 56.100 -0.002 0.000 0.946 80 R CB 0.065 30.363 30.300 -0.003 0.000 1.127 80 R HN 0.345 nan 8.270 nan 0.000 0.473 81 P HA -0.297 nan 4.420 nan 0.000 0.217 81 P C 0.885 178.186 177.300 0.001 0.000 1.148 81 P CA 1.630 64.730 63.100 -0.000 0.000 0.834 81 P CB 0.113 31.811 31.700 -0.003 0.000 0.783 82 E N 0.776 120.976 120.200 -0.000 0.000 2.153 82 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 82 E C 1.154 177.755 176.600 0.001 0.000 0.988 82 E CA 1.165 57.565 56.400 0.000 0.000 0.811 82 E CB -0.868 28.831 29.700 -0.001 0.000 0.746 82 E HN 0.386 nan 8.360 nan 0.000 0.466 83 E N 0.979 121.180 120.200 0.001 0.000 2.489 83 E HA 0.114 4.463 4.350 -0.001 0.000 0.193 83 E C -0.274 176.328 176.600 0.004 0.000 1.057 83 E CA -0.108 56.293 56.400 0.002 0.000 0.866 83 E CB 0.783 30.483 29.700 0.001 0.000 0.916 83 E HN 0.028 nan 8.360 nan 0.000 0.500 84 V N 2.193 122.110 119.914 0.005 0.000 2.435 84 V HA 0.150 4.269 4.120 -0.001 0.000 0.290 84 V C -0.216 175.883 176.094 0.008 0.000 1.030 84 V CA -0.713 61.592 62.300 0.008 0.000 0.881 84 V CB 1.680 33.510 31.823 0.012 0.000 0.983 84 V HN 0.122 nan 8.190 nan 0.000 0.445 85 Q N 3.549 123.354 119.800 0.008 0.000 2.454 85 Q HA 0.636 4.975 4.340 -0.001 0.000 0.255 85 Q C 0.430 176.436 176.000 0.009 0.000 1.034 85 Q CA 0.430 56.237 55.803 0.006 0.000 0.736 85 Q CB 1.700 30.439 28.738 0.001 0.000 1.210 85 Q HN 1.107 nan 8.270 nan 0.000 0.500 86 G N 2.227 111.034 108.800 0.013 0.000 2.254 86 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.193 86 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.193 86 G C -1.063 173.854 174.900 0.027 0.000 1.233 86 G CA -0.595 44.516 45.100 0.018 0.000 1.290 86 G HN 0.457 nan 8.290 nan 0.000 0.517 87 R N -0.978 119.543 120.500 0.035 0.000 2.579 87 R HA 0.556 4.895 4.340 -0.001 0.000 0.260 87 R C -1.962 174.372 176.300 0.057 0.000 1.103 87 R CA -0.489 55.641 56.100 0.050 0.000 0.942 87 R CB 1.936 32.275 30.300 0.064 0.000 1.251 87 R HN 0.832 nan 8.270 nan 0.000 0.450 88 V N 5.679 125.631 119.914 0.064 0.000 2.483 88 V HA 0.520 4.640 4.120 -0.001 0.000 0.297 88 V C -0.185 175.964 176.094 0.092 0.000 1.027 88 V CA -0.662 61.679 62.300 0.068 0.000 0.855 88 V CB 1.751 33.605 31.823 0.052 0.000 0.995 88 V HN 0.591 nan 8.190 nan 0.000 0.424 89 I N 5.374 126.008 120.570 0.107 0.000 2.378 89 I HA 0.552 4.722 4.170 -0.001 0.000 0.291 89 I C -0.361 175.823 176.117 0.111 0.000 0.992 89 I CA -0.361 61.026 61.300 0.144 0.000 1.154 89 I CB 1.715 39.822 38.000 0.180 0.000 1.315 89 I HN 0.467 nan 8.210 nan 0.000 0.448 90 M N 7.566 127.228 119.600 0.104 0.000 2.022 90 M HA 0.386 4.866 4.480 -0.001 0.000 0.298 90 M C -1.393 174.952 176.300 0.075 0.000 0.909 90 M CA -0.456 54.891 55.300 0.077 0.000 0.914 90 M CB 1.641 34.274 32.600 0.055 0.000 1.486 90 M HN 0.344 nan 8.290 nan 0.000 0.415 91 L N 6.213 127.480 121.223 0.073 0.000 2.356 91 L HA 0.395 4.735 4.340 -0.001 0.000 0.264 91 L C -1.660 175.238 176.870 0.047 0.000 1.029 91 L CA -1.013 53.869 54.840 0.070 0.000 0.897 91 L CB 0.853 42.959 42.059 0.079 0.000 1.256 91 L HN 0.344 nan 8.230 nan 0.000 0.444 92 P HA 0.049 nan 4.420 nan 0.000 0.231 92 P C 0.278 177.604 177.300 0.043 0.000 1.168 92 P CA 0.445 63.572 63.100 0.044 0.000 0.779 92 P CB 0.755 32.486 31.700 0.051 0.000 0.844 93 A N -0.390 122.464 122.820 0.056 0.000 3.266 93 A HA 0.394 4.714 4.320 -0.001 0.000 0.310 93 A C 0.909 178.538 177.584 0.075 0.000 1.066 93 A CA -0.317 51.761 52.037 0.068 0.000 0.839 93 A CB -0.027 19.026 19.000 0.089 0.000 1.192 93 A HN -0.177 nan 8.150 nan 0.000 0.496 94 V N 0.648 120.590 119.914 0.047 0.000 2.255 94 V HA -0.092 4.028 4.120 -0.001 0.000 0.243 94 V C 1.464 177.617 176.094 0.098 0.000 1.038 94 V CA 1.859 64.193 62.300 0.056 0.000 1.008 94 V CB -0.320 31.499 31.823 -0.007 0.000 0.645 94 V HN 0.774 nan 8.190 nan 0.000 0.449 95 N N 0.813 119.568 118.700 0.093 0.000 3.124 95 N HA 0.076 4.815 4.740 -0.001 0.000 0.284 95 N C 1.031 176.614 175.510 0.122 0.000 1.209 95 N CA -0.019 53.115 53.050 0.139 0.000 1.149 95 N CB 0.432 38.993 38.487 0.124 0.000 1.434 95 N HN 0.125 nan 8.380 nan 0.000 0.529 96 M N 1.266 120.941 119.600 0.125 0.000 2.106 96 M HA -0.082 4.397 4.480 -0.001 0.000 0.259 96 M C -0.719 175.589 176.300 0.014 0.000 1.068 96 M CA 1.232 56.575 55.300 0.071 0.000 1.100 96 M CB -1.887 30.754 32.600 0.068 0.000 1.351 96 M HN 0.233 nan 8.290 nan 0.000 0.404 97 P HA -0.089 nan 4.420 nan 0.000 0.215 97 P C 1.216 178.495 177.300 -0.034 0.000 1.153 97 P CA 2.079 65.109 63.100 -0.118 0.000 0.853 97 P CB -0.189 31.338 31.700 -0.288 0.000 0.788 98 A N -1.147 121.684 122.820 0.019 0.000 1.968 98 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 98 A C 2.177 179.804 177.584 0.071 0.000 1.169 98 A CA 0.996 53.064 52.037 0.051 0.000 0.638 98 A CB -1.515 17.541 19.000 0.094 0.000 0.812 98 A HN 0.096 nan 8.150 nan 0.000 0.446 99 I N -0.270 120.347 120.570 0.077 0.000 2.179 99 I HA -0.338 3.831 4.170 -0.001 0.000 0.242 99 I C 2.760 178.927 176.117 0.084 0.000 1.088 99 I CA 1.570 62.928 61.300 0.098 0.000 1.357 99 I CB -0.383 37.675 38.000 0.095 0.000 1.051 99 I HN 0.441 nan 8.210 nan 0.000 0.409 100 Q N 0.218 120.046 119.800 0.046 0.000 2.124 100 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 100 Q C 2.299 178.315 176.000 0.028 0.000 0.977 100 Q CA 1.992 57.811 55.803 0.027 0.000 0.850 100 Q CB -0.227 28.509 28.738 -0.003 0.000 0.901 100 Q HN 0.602 nan 8.270 nan 0.000 0.429 101 S N 0.036 115.750 115.700 0.023 0.000 2.527 101 S HA -0.071 4.399 4.470 -0.001 0.000 0.222 101 S C 0.456 175.086 174.600 0.049 0.000 0.985 101 S CA 0.619 58.831 58.200 0.020 0.000 0.921 101 S CB 0.162 63.361 63.200 -0.001 0.000 0.772 101 S HN 0.358 nan 8.310 nan 0.000 0.529 102 D N 1.414 121.871 120.400 0.094 0.000 2.716 102 D HA -0.134 4.505 4.640 -0.001 0.000 0.239 102 D C -0.141 176.237 176.300 0.131 0.000 1.125 102 D CA 1.276 55.376 54.000 0.167 0.000 0.681 102 D CB -1.570 39.353 40.800 0.205 0.000 1.070 102 D HN 0.779 nan 8.370 nan 0.000 0.432 103 T N -3.800 110.801 114.554 0.079 0.000 2.906 103 T HA 0.544 4.894 4.350 -0.001 0.000 0.295 103 T C 1.002 175.737 174.700 0.057 0.000 1.075 103 T CA -0.556 61.559 62.100 0.025 0.000 1.005 103 T CB 2.085 70.941 68.868 -0.020 0.000 1.136 103 T HN 0.111 nan 8.240 nan 0.000 0.498 104 R N 0.122 120.632 120.500 0.016 0.000 2.066 104 R HA 0.126 4.466 4.340 -0.001 0.000 0.232 104 R C 0.462 176.794 176.300 0.054 0.000 1.131 104 R CA 0.810 56.892 56.100 -0.031 0.000 0.955 104 R CB -0.381 29.813 30.300 -0.178 0.000 0.851 104 R HN 0.662 nan 8.270 nan 0.000 0.432 105 L N 0.856 122.094 121.223 0.025 0.000 2.418 105 L HA 0.155 4.494 4.340 -0.001 0.000 0.265 105 L C 0.498 177.405 176.870 0.060 0.000 1.143 105 L CA -0.451 54.422 54.840 0.055 0.000 0.809 105 L CB 1.400 43.471 42.059 0.020 0.000 1.124 105 L HN 0.069 nan 8.230 nan 0.000 0.456 106 S N 2.276 118.020 115.700 0.073 0.000 2.533 106 S HA 0.150 4.620 4.470 -0.001 0.000 0.282 106 S C -1.313 173.292 174.600 0.009 0.000 1.304 106 S CA -1.141 57.089 58.200 0.051 0.000 1.063 106 S CB 0.694 63.942 63.200 0.079 0.000 0.881 106 S HN 0.453 nan 8.310 nan 0.000 0.493 107 P HA 0.028 nan 4.420 nan 0.000 0.241 107 P C 1.130 178.398 177.300 -0.054 0.000 1.191 107 P CA 0.343 63.421 63.100 -0.037 0.000 0.771 107 P CB 0.075 31.746 31.700 -0.048 0.000 0.929 108 V N 1.763 121.635 119.914 -0.070 0.000 2.331 108 V HA -0.089 4.031 4.120 -0.001 0.000 0.242 108 V C 1.795 177.879 176.094 -0.017 0.000 1.034 108 V CA 2.401 64.653 62.300 -0.081 0.000 1.027 108 V CB -0.878 30.848 31.823 -0.161 0.000 0.667 108 V HN 0.244 nan 8.190 nan 0.000 0.457 109 D N -1.382 119.031 120.400 0.021 0.000 2.527 109 D HA 0.234 4.873 4.640 -0.001 0.000 0.224 109 D C 1.459 177.777 176.300 0.029 0.000 1.217 109 D CA 0.594 54.615 54.000 0.034 0.000 0.819 109 D CB 0.414 41.253 40.800 0.065 0.000 1.061 109 D HN 0.435 nan 8.370 nan 0.000 0.515 110 G N 0.743 109.557 108.800 0.025 0.000 2.189 110 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.267 110 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.267 110 G C 0.260 175.182 174.900 0.037 0.000 0.975 110 G CA 0.106 45.220 45.100 0.022 0.000 0.644 110 G HN 0.346 nan 8.290 nan 0.000 0.537 111 R N 0.705 121.237 120.500 0.054 0.000 2.531 111 R HA 0.386 4.726 4.340 -0.001 0.000 0.273 111 R C -0.350 176.007 176.300 0.096 0.000 1.070 111 R CA -0.945 55.194 56.100 0.066 0.000 1.112 111 R CB 0.434 30.770 30.300 0.061 0.000 1.049 111 R HN 0.244 nan 8.270 nan 0.000 0.508 112 D N 2.442 122.908 120.400 0.110 0.000 2.352 112 D HA 0.015 4.654 4.640 -0.001 0.000 0.245 112 D C 1.211 177.626 176.300 0.193 0.000 1.224 112 D CA -0.122 53.988 54.000 0.184 0.000 0.879 112 D CB 0.568 41.473 40.800 0.176 0.000 1.057 112 D HN 0.512 nan 8.370 nan 0.000 0.491 113 I N 4.091 124.781 120.570 0.200 0.000 2.335 113 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 113 I C 1.210 177.435 176.117 0.180 0.000 1.129 113 I CA 0.895 62.258 61.300 0.105 0.000 1.402 113 I CB 0.113 38.160 38.000 0.079 0.000 1.069 113 I HN 0.200 nan 8.210 nan 0.000 0.424 114 N N 1.064 119.947 118.700 0.305 0.000 2.471 114 N HA 0.007 4.746 4.740 -0.001 0.000 0.205 114 N C 0.446 176.149 175.510 0.322 0.000 1.251 114 N CA 0.335 53.615 53.050 0.385 0.000 0.843 114 N CB 0.003 38.655 38.487 0.275 0.000 1.044 114 N HN 0.253 nan 8.380 nan 0.000 0.461 115 R N -1.548 119.101 120.500 0.248 0.000 2.566 115 R HA 0.287 4.627 4.340 -0.001 0.000 0.388 115 R C 0.187 176.566 176.300 0.132 0.000 0.989 115 R CA -0.033 56.174 56.100 0.178 0.000 1.164 115 R CB -0.678 29.701 30.300 0.131 0.000 1.459 115 R HN 0.187 nan 8.270 nan 0.000 0.553 116 C N 0.146 119.507 119.300 0.101 0.000 3.228 116 C HA 0.404 4.863 4.460 -0.001 0.000 0.290 116 C C 0.661 175.607 174.990 -0.073 0.000 1.301 116 C CA -0.604 58.399 59.018 -0.024 0.000 1.703 116 C CB -0.706 26.962 27.740 -0.119 0.000 2.141 116 C HN 0.119 nan 8.230 nan 0.000 0.656 117 F N 3.134 123.141 119.950 0.095 0.000 2.459 117 F HA 0.245 4.772 4.527 -0.001 0.000 0.346 117 F C -0.582 175.261 175.800 0.072 0.000 1.128 117 F CA -1.578 56.481 58.000 0.098 0.000 1.268 117 F CB 0.327 39.403 39.000 0.127 0.000 1.161 117 F HN 0.052 nan 8.300 nan 0.000 0.583 118 P HA 0.106 nan 4.420 nan 0.000 0.237 118 P C 0.330 177.729 177.300 0.164 0.000 1.178 118 P CA 0.963 64.220 63.100 0.262 0.000 0.766 118 P CB 0.135 31.935 31.700 0.167 0.000 0.876 119 G N 0.851 109.690 108.800 0.064 0.000 2.758 119 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 119 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 119 G C -1.541 173.403 174.900 0.072 0.000 1.389 119 G CA -0.350 44.751 45.100 0.001 0.000 0.845 119 G HN 0.403 nan 8.290 nan 0.000 0.572 120 D N 1.030 121.428 120.400 -0.003 0.000 2.492 120 D HA 0.602 5.242 4.640 -0.001 0.000 0.248 120 D C -0.563 175.642 176.300 -0.159 0.000 1.101 120 D CA -2.049 51.913 54.000 -0.064 0.000 0.840 120 D CB 1.974 42.746 40.800 -0.046 0.000 1.209 120 D HN 0.112 nan 8.370 nan 0.000 0.524 121 P HA -0.060 nan 4.420 nan 0.000 0.226 121 P C 0.585 177.764 177.300 -0.201 0.000 1.153 121 P CA 0.578 63.418 63.100 -0.433 0.000 0.777 121 P CB 0.420 31.681 31.700 -0.732 0.000 0.794 122 R N -0.532 119.879 120.500 -0.149 0.000 2.393 122 R HA 0.267 4.607 4.340 -0.001 0.000 0.244 122 R C 1.494 177.754 176.300 -0.066 0.000 0.920 122 R CA -0.085 55.962 56.100 -0.089 0.000 1.076 122 R CB 0.307 30.564 30.300 -0.070 0.000 1.119 122 R HN 0.170 nan 8.270 nan 0.000 0.524 123 G N 0.554 109.311 108.800 -0.072 0.000 2.509 123 G HA2 0.128 4.087 3.960 -0.001 0.000 0.269 123 G HA3 0.128 4.087 3.960 -0.001 0.000 0.269 123 G C 0.266 175.145 174.900 -0.035 0.000 1.416 123 G CA -0.355 44.716 45.100 -0.048 0.000 1.052 123 G HN 0.157 nan 8.290 nan 0.000 0.542 124 T N -2.694 111.852 114.554 -0.014 0.000 2.698 124 T HA 0.174 4.523 4.350 -0.001 0.000 0.295 124 T C 1.245 175.966 174.700 0.035 0.000 1.007 124 T CA 0.063 62.177 62.100 0.024 0.000 0.980 124 T CB 0.525 69.416 68.868 0.038 0.000 1.036 124 T HN 0.313 nan 8.240 nan 0.000 0.526 125 F N 1.114 121.044 119.950 -0.034 0.000 2.043 125 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 125 F C 2.757 178.537 175.800 -0.033 0.000 1.121 125 F CA 2.404 60.385 58.000 -0.033 0.000 1.199 125 F CB -0.825 38.157 39.000 -0.030 0.000 0.968 125 F HN 0.579 nan 8.300 nan 0.000 0.478 126 S N -0.105 115.679 115.700 0.141 0.000 2.383 126 S HA -0.258 4.212 4.470 -0.001 0.000 0.229 126 S C 1.788 176.307 174.600 -0.134 0.000 1.030 126 S CA 1.590 59.804 58.200 0.023 0.000 1.002 126 S CB -0.466 62.782 63.200 0.080 0.000 0.829 126 S HN 0.565 nan 8.310 nan 0.000 0.467 127 Q N 0.260 119.996 119.800 -0.106 0.000 2.172 127 Q HA 0.053 4.393 4.340 -0.001 0.000 0.200 127 Q C 2.199 178.123 176.000 -0.127 0.000 0.964 127 Q CA 0.888 56.618 55.803 -0.122 0.000 0.855 127 Q CB -0.247 28.450 28.738 -0.069 0.000 0.918 127 Q HN 0.552 nan 8.270 nan 0.000 0.444 128 M N 0.454 119.955 119.600 -0.165 0.000 2.099 128 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 128 M C 1.967 178.188 176.300 -0.133 0.000 1.067 128 M CA 1.190 56.394 55.300 -0.159 0.000 1.124 128 M CB 0.042 32.498 32.600 -0.241 0.000 1.353 128 M HN 0.287 nan 8.290 nan 0.000 0.410 129 L N 0.972 122.014 121.223 -0.302 0.000 2.027 129 L HA 0.018 4.358 4.340 -0.001 0.000 0.206 129 L C 2.540 179.367 176.870 -0.071 0.000 1.074 129 L CA 2.200 56.901 54.840 -0.232 0.000 0.745 129 L CB -1.284 40.549 42.059 -0.378 0.000 0.898 129 L HN 0.336 nan 8.230 nan 0.000 0.433 130 A N -0.909 121.752 122.820 -0.265 0.000 1.903 130 A HA -0.363 3.957 4.320 -0.001 0.000 0.219 130 A C 2.456 179.970 177.584 -0.116 0.000 1.191 130 A CA 2.184 53.869 52.037 -0.587 0.000 0.638 130 A CB -1.355 16.980 19.000 -1.110 0.000 0.823 130 A HN 0.770 nan 8.150 nan 0.000 0.451 131 H N -1.789 117.225 119.070 -0.092 0.000 2.353 131 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 131 H C 1.983 177.373 175.328 0.103 0.000 1.090 131 H CA 2.082 58.148 56.048 0.029 0.000 1.327 131 H CB -0.461 29.305 29.762 0.007 0.000 1.383 131 H HN 0.494 nan 8.280 nan 0.000 0.508 132 F N 1.293 121.250 119.950 0.012 0.000 2.095 132 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 132 F C 2.440 178.223 175.800 -0.029 0.000 1.104 132 F CA 1.344 59.331 58.000 -0.021 0.000 1.232 132 F CB -0.603 38.401 39.000 0.006 0.000 0.987 132 F HN 0.092 nan 8.300 nan 0.000 0.475 133 L N 0.027 121.306 121.223 0.093 0.000 2.046 133 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 133 L C 2.146 179.075 176.870 0.098 0.000 1.077 133 L CA 1.981 56.857 54.840 0.060 0.000 0.747 133 L CB -0.747 41.436 42.059 0.206 0.000 0.896 133 L HN 0.197 nan 8.230 nan 0.000 0.432 134 D N -1.156 119.359 120.400 0.192 0.000 2.137 134 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 134 D C 2.131 178.377 176.300 -0.090 0.000 0.970 134 D CA 1.100 55.181 54.000 0.135 0.000 0.837 134 D CB 0.253 41.198 40.800 0.243 0.000 0.981 134 D HN 0.043 nan 8.370 nan 0.000 0.475 135 S N -1.251 114.290 115.700 -0.265 0.000 2.458 135 S HA 0.050 4.519 4.470 -0.001 0.000 0.223 135 S C 1.730 176.156 174.600 -0.290 0.000 1.019 135 S CA 0.270 58.279 58.200 -0.319 0.000 0.937 135 S CB 0.648 63.496 63.200 -0.586 0.000 0.788 135 S HN 0.153 nan 8.310 nan 0.000 0.511 136 V N 0.760 120.433 119.914 -0.402 0.000 2.806 136 V HA 0.171 4.291 4.120 -0.001 0.000 0.239 136 V C 1.794 177.589 176.094 -0.500 0.000 1.113 136 V CA 0.402 62.425 62.300 -0.462 0.000 1.137 136 V CB -0.194 31.208 31.823 -0.702 0.000 0.865 136 V HN 0.311 nan 8.190 nan 0.000 0.482 137 I N -0.055 120.188 120.570 -0.543 0.000 2.385 137 I HA -0.013 4.157 4.170 -0.001 0.000 0.244 137 I C 2.317 178.287 176.117 -0.246 0.000 1.089 137 I CA 1.245 62.281 61.300 -0.440 0.000 1.410 137 I CB -0.915 36.882 38.000 -0.339 0.000 1.117 137 I HN 0.291 nan 8.210 nan 0.000 0.429 138 L N 2.550 123.701 121.223 -0.120 0.000 2.079 138 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 138 L C -0.732 176.083 176.870 -0.092 0.000 1.081 138 L CA 2.181 56.999 54.840 -0.037 0.000 0.752 138 L CB -1.934 40.147 42.059 0.036 0.000 0.896 138 L HN 0.073 nan 8.230 nan 0.000 0.433 139 P HA -0.130 nan 4.420 nan 0.000 0.226 139 P C 1.730 178.969 177.300 -0.101 0.000 1.146 139 P CA 1.395 64.431 63.100 -0.107 0.000 0.773 139 P CB -0.117 31.515 31.700 -0.113 0.000 0.772 140 M N -1.776 117.748 119.600 -0.127 0.000 2.506 140 M HA 0.090 4.570 4.480 -0.001 0.000 0.260 140 M C 0.931 177.194 176.300 -0.061 0.000 1.104 140 M CA 0.151 55.384 55.300 -0.112 0.000 1.112 140 M CB -0.070 32.416 32.600 -0.189 0.000 1.401 140 M HN -0.152 nan 8.290 nan 0.000 0.473 141 A N 0.244 123.033 122.820 -0.052 0.000 2.293 141 A HA 0.238 4.557 4.320 -0.001 0.000 0.302 141 A C 0.179 177.750 177.584 -0.021 0.000 1.119 141 A CA -0.584 51.439 52.037 -0.022 0.000 0.823 141 A CB 0.545 19.540 19.000 -0.008 0.000 1.097 141 A HN 0.223 nan 8.150 nan 0.000 0.491 142 D N -0.127 120.271 120.400 -0.004 0.000 2.431 142 D HA 0.180 4.819 4.640 -0.001 0.000 0.227 142 D C 0.038 176.340 176.300 0.003 0.000 1.030 142 D CA 0.791 54.789 54.000 -0.003 0.000 0.897 142 D CB 0.612 41.414 40.800 0.004 0.000 1.058 142 D HN 0.493 nan 8.370 nan 0.000 0.500 143 I N 0.012 120.592 120.570 0.018 0.000 2.730 143 I HA 0.271 4.441 4.170 -0.001 0.000 0.298 143 I C -1.440 174.693 176.117 0.027 0.000 1.089 143 I CA -0.587 60.727 61.300 0.024 0.000 1.041 143 I CB 2.360 40.396 38.000 0.059 0.000 1.235 143 I HN -0.269 nan 8.210 nan 0.000 0.423 144 S N 5.698 121.405 115.700 0.012 0.000 2.519 144 S HA 0.654 5.124 4.470 -0.001 0.000 0.309 144 S C -1.239 173.398 174.600 0.062 0.000 1.100 144 S CA -0.487 57.739 58.200 0.044 0.000 1.059 144 S CB 1.370 64.560 63.200 -0.017 0.000 1.008 144 S HN 0.390 nan 8.310 nan 0.000 0.478 145 V N 4.734 124.714 119.914 0.110 0.000 2.328 145 V HA 0.414 4.533 4.120 -0.001 0.000 0.278 145 V C -0.500 175.683 176.094 0.148 0.000 1.021 145 V CA -0.728 61.642 62.300 0.116 0.000 0.838 145 V CB 1.226 33.150 31.823 0.169 0.000 0.999 145 V HN 0.900 nan 8.190 nan 0.000 0.447 146 D N 5.277 125.771 120.400 0.157 0.000 2.392 146 D HA 0.486 5.126 4.640 -0.001 0.000 0.228 146 D C -0.256 176.153 176.300 0.182 0.000 1.074 146 D CA -0.305 53.821 54.000 0.211 0.000 0.838 146 D CB 1.131 42.164 40.800 0.388 0.000 1.067 146 D HN 0.427 nan 8.370 nan 0.000 0.511 147 M N 3.812 123.447 119.600 0.058 0.000 2.084 147 M HA 0.297 4.776 4.480 -0.001 0.000 0.351 147 M C -0.233 175.993 176.300 -0.123 0.000 1.240 147 M CA -0.348 54.973 55.300 0.035 0.000 1.083 147 M CB 1.182 33.815 32.600 0.056 0.000 1.593 147 M HN 0.310 nan 8.290 nan 0.000 0.463 148 H N 0.757 119.862 119.070 0.059 0.000 2.771 148 H HA 0.694 5.250 4.556 -0.001 0.000 0.367 148 H C -0.233 175.119 175.328 0.040 0.000 1.172 148 H CA -0.397 55.693 56.048 0.069 0.000 1.186 148 H CB 2.353 32.181 29.762 0.111 0.000 1.790 148 H HN 0.692 nan 8.280 nan 0.000 0.556 149 T N -2.844 111.786 114.554 0.127 0.000 2.696 149 T HA 0.528 4.878 4.350 -0.001 0.000 0.291 149 T C 0.608 175.294 174.700 -0.023 0.000 1.095 149 T CA -0.280 61.819 62.100 -0.002 0.000 1.026 149 T CB 1.259 70.082 68.868 -0.075 0.000 1.390 149 T HN 0.520 nan 8.240 nan 0.000 0.513 150 A N -0.347 122.356 122.820 -0.195 0.000 2.251 150 A HA 0.613 4.933 4.320 -0.001 0.000 0.209 150 A C 1.791 179.311 177.584 -0.105 0.000 1.187 150 A CA 1.028 52.951 52.037 -0.190 0.000 0.823 150 A CB -1.712 16.987 19.000 -0.502 0.000 0.846 150 A HN 2.058 nan 8.150 nan 0.000 0.486 151 G N 0.002 108.717 108.800 -0.142 0.000 2.651 151 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.315 151 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.315 151 G C 0.632 175.414 174.900 -0.196 0.000 1.258 151 G CA 1.156 46.145 45.100 -0.186 0.000 1.002 151 G HN 0.680 nan 8.290 nan 0.000 0.551 152 H N 0.654 119.685 119.070 -0.065 0.000 2.551 152 H HA 0.371 4.926 4.556 -0.001 0.000 0.266 152 H C 2.800 178.071 175.328 -0.096 0.000 0.964 152 H CA 1.145 57.172 56.048 -0.035 0.000 1.180 152 H CB 0.345 30.087 29.762 -0.034 0.000 1.408 152 H HN 0.274 nan 8.280 nan 0.000 0.563 153 S N -0.306 115.333 115.700 -0.102 0.000 2.395 153 S HA 0.046 4.515 4.470 -0.001 0.000 0.225 153 S C -0.377 173.760 174.600 -0.771 0.000 1.027 153 S CA 0.803 58.744 58.200 -0.431 0.000 0.965 153 S CB 0.253 63.177 63.200 -0.459 0.000 0.812 153 S HN 0.256 nan 8.310 nan 0.000 0.482 154 Y N -0.258 120.039 120.300 -0.005 0.000 2.744 154 Y HA 0.541 5.091 4.550 -0.001 0.000 0.330 154 Y C -0.729 175.014 175.900 -0.261 0.000 1.263 154 Y CA -1.830 56.219 58.100 -0.085 0.000 1.065 154 Y CB 0.534 38.857 38.460 -0.229 0.000 1.306 154 Y HN -0.163 nan 8.280 nan 0.000 0.459 155 D N -0.019 120.201 120.400 -0.301 0.000 2.326 155 D HA 0.669 5.309 4.640 -0.001 0.000 0.248 155 D C -1.198 174.685 176.300 -0.694 0.000 1.001 155 D CA -0.331 53.248 54.000 -0.702 0.000 0.961 155 D CB 1.704 41.639 40.800 -1.443 0.000 1.183 155 D HN 0.524 nan 8.370 nan 0.000 0.502 156 S N -0.308 115.000 115.700 -0.654 0.000 2.540 156 S HA 0.438 4.908 4.470 -0.001 0.000 0.275 156 S C -0.531 173.897 174.600 -0.287 0.000 1.123 156 S CA -0.930 56.896 58.200 -0.624 0.000 0.907 156 S CB 1.435 64.090 63.200 -0.909 0.000 1.081 156 S HN 0.296 nan 8.310 nan 0.000 0.476 157 T N 3.316 117.809 114.554 -0.101 0.000 2.794 157 T HA 0.447 4.797 4.350 -0.001 0.000 0.296 157 T C -2.644 172.138 174.700 0.136 0.000 0.949 157 T CA -1.448 60.670 62.100 0.031 0.000 1.101 157 T CB -0.259 68.654 68.868 0.076 0.000 0.905 157 T HN 0.456 nan 8.240 nan 0.000 0.516 158 P HA 0.132 nan 4.420 nan 0.000 0.260 158 P C -1.000 176.432 177.300 0.220 0.000 1.172 158 P CA 0.274 63.462 63.100 0.146 0.000 0.760 158 P CB 0.296 32.069 31.700 0.122 0.000 0.773 159 S N 0.480 116.306 115.700 0.210 0.000 2.578 159 S HA 0.632 5.101 4.470 -0.001 0.000 0.272 159 S C -0.561 174.075 174.600 0.060 0.000 1.145 159 S CA -0.893 57.425 58.200 0.196 0.000 0.835 159 S CB 0.961 64.371 63.200 0.349 0.000 1.104 159 S HN 0.450 nan 8.310 nan 0.000 0.458 160 T N -0.825 113.691 114.554 -0.065 0.000 2.923 160 T HA 0.858 5.207 4.350 -0.001 0.000 0.281 160 T C -0.481 174.157 174.700 -0.103 0.000 0.995 160 T CA -0.607 61.368 62.100 -0.208 0.000 0.985 160 T CB 0.675 69.322 68.868 -0.369 0.000 1.114 160 T HN 1.160 nan 8.240 nan 0.000 0.548 161 N N -0.753 117.865 118.700 -0.137 0.000 2.708 161 N HA 0.707 5.447 4.740 -0.001 0.000 0.257 161 N C -1.002 174.364 175.510 -0.240 0.000 1.373 161 N CA -1.087 51.862 53.050 -0.168 0.000 0.843 161 N CB 1.696 40.147 38.487 -0.060 0.000 1.503 161 N HN 1.112 nan 8.380 nan 0.000 0.504 162 M N -2.639 116.767 119.600 -0.324 0.000 3.147 162 M HA 0.612 5.091 4.480 -0.001 0.000 0.276 162 M C -1.835 174.225 176.300 -0.400 0.000 1.211 162 M CA -0.772 54.312 55.300 -0.361 0.000 0.820 162 M CB 2.824 35.285 32.600 -0.231 0.000 1.621 162 M HN 0.908 nan 8.290 nan 0.000 0.507 168 P HA 0.047 nan 4.420 nan 0.000 0.225 168 P C 1.107 178.407 177.300 -0.001 0.000 1.156 168 P CA 0.580 63.681 63.100 0.000 0.000 0.787 168 P CB 0.393 32.093 31.700 -0.002 0.000 0.802 169 A N 0.292 123.111 122.820 -0.002 0.000 1.854 169 A HA -0.091 4.228 4.320 -0.001 0.000 0.214 169 A C 2.189 179.773 177.584 -0.000 0.000 1.192 169 A CA 1.152 53.188 52.037 -0.001 0.000 0.611 169 A CB -1.527 17.471 19.000 -0.002 0.000 0.832 169 A HN 0.176 nan 8.150 nan 0.000 0.442 170 L N -0.315 120.906 121.223 -0.004 0.000 2.201 170 L HA -0.008 4.331 4.340 -0.001 0.000 0.212 170 L C 2.437 179.302 176.870 -0.010 0.000 1.105 170 L CA 1.766 56.603 54.840 -0.005 0.000 0.775 170 L CB -0.369 41.683 42.059 -0.011 0.000 0.913 170 L HN 0.459 nan 8.230 nan 0.000 0.440 171 R N -0.792 119.701 120.500 -0.011 0.000 2.152 171 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 171 R C 2.045 178.329 176.300 -0.026 0.000 1.117 171 R CA 1.176 57.265 56.100 -0.018 0.000 0.981 171 R CB -0.167 30.131 30.300 -0.003 0.000 0.870 171 R HN 0.483 nan 8.270 nan 0.000 0.451 172 A N 0.941 123.755 122.820 -0.010 0.000 1.855 172 A HA -0.068 4.252 4.320 -0.001 0.000 0.213 172 A C 2.059 179.647 177.584 0.005 0.000 1.195 172 A CA 0.950 52.983 52.037 -0.005 0.000 0.610 172 A CB -0.377 18.627 19.000 0.007 0.000 0.837 172 A HN 0.299 nan 8.150 nan 0.000 0.444 173 R N -0.554 119.958 120.500 0.021 0.000 2.139 173 R HA -0.127 4.213 4.340 -0.001 0.000 0.243 173 R C 2.099 178.422 176.300 0.038 0.000 1.145 173 R CA 1.891 58.023 56.100 0.052 0.000 0.976 173 R CB -0.703 29.624 30.300 0.046 0.000 0.866 173 R HN 0.577 nan 8.270 nan 0.000 0.449 174 T N 1.191 115.741 114.554 -0.007 0.000 2.809 174 T HA -0.001 4.349 4.350 -0.001 0.000 0.260 174 T C 1.911 176.571 174.700 -0.067 0.000 1.039 174 T CA 0.656 62.732 62.100 -0.039 0.000 1.141 174 T CB -0.077 68.756 68.868 -0.058 0.000 0.869 174 T HN 0.118 nan 8.240 nan 0.000 0.437 175 L N 0.866 122.038 121.223 -0.086 0.000 2.079 175 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 175 L C 3.013 179.872 176.870 -0.019 0.000 1.081 175 L CA 1.240 56.011 54.840 -0.114 0.000 0.752 175 L CB -0.630 41.299 42.059 -0.217 0.000 0.896 175 L HN 0.276 nan 8.230 nan 0.000 0.433 176 A N -0.141 122.671 122.820 -0.013 0.000 1.873 176 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 176 A C 2.540 179.980 177.584 -0.240 0.000 1.186 176 A CA 1.636 53.669 52.037 -0.007 0.000 0.616 176 A CB -0.724 18.354 19.000 0.129 0.000 0.823 176 A HN 0.400 nan 8.150 nan 0.000 0.442 177 A N 0.019 122.675 122.820 -0.274 0.000 1.883 177 A HA 0.079 4.398 4.320 -0.001 0.000 0.217 177 A C 2.543 180.020 177.584 -0.179 0.000 1.186 177 A CA 2.463 54.263 52.037 -0.395 0.000 0.624 177 A CB -1.183 17.756 19.000 -0.102 0.000 0.822 177 A HN 1.136 nan 8.150 nan 0.000 0.444 178 A N -0.310 122.465 122.820 -0.074 0.000 1.883 178 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 178 A C 1.918 179.527 177.584 0.042 0.000 1.186 178 A CA 1.881 53.914 52.037 -0.006 0.000 0.624 178 A CB -0.658 18.337 19.000 -0.008 0.000 0.822 178 A HN 0.657 nan 8.150 nan 0.000 0.444 179 E N -0.348 119.868 120.200 0.027 0.000 2.058 179 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 179 E C 2.358 178.952 176.600 -0.009 0.000 0.997 179 E CA 1.088 57.497 56.400 0.014 0.000 0.801 179 E CB -0.346 29.383 29.700 0.049 0.000 0.746 179 E HN 0.624 nan 8.360 nan 0.000 0.450 180 A N 1.030 123.803 122.820 -0.078 0.000 1.883 180 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 180 A C 2.016 179.597 177.584 -0.004 0.000 1.186 180 A CA 1.409 53.405 52.037 -0.068 0.000 0.624 180 A CB -0.959 17.915 19.000 -0.211 0.000 0.822 180 A HN 0.351 nan 8.150 nan 0.000 0.444 181 F N 0.473 120.365 119.950 -0.097 0.000 2.087 181 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 181 F C 1.778 177.555 175.800 -0.037 0.000 1.100 181 F CA 2.410 60.380 58.000 -0.050 0.000 1.226 181 F CB -0.311 38.665 39.000 -0.041 0.000 0.983 181 F HN 0.532 nan 8.300 nan 0.000 0.479 182 G N -0.270 108.636 108.800 0.176 0.000 2.142 182 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.225 182 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.225 182 G C 0.178 175.145 174.900 0.112 0.000 1.015 182 G CA 0.026 45.163 45.100 0.061 0.000 0.716 182 G HN 0.887 nan 8.290 nan 0.000 0.508 183 A N 0.110 123.088 122.820 0.264 0.000 2.386 183 A HA 0.729 5.048 4.320 -0.001 0.000 0.248 183 A C -0.068 177.528 177.584 0.020 0.000 1.082 183 A CA -0.345 51.808 52.037 0.192 0.000 0.789 183 A CB 0.583 19.718 19.000 0.226 0.000 1.025 183 A HN 0.086 nan 8.150 nan 0.000 0.490 184 P HA -0.107 nan 4.420 nan 0.000 0.216 184 P C -0.211 176.785 177.300 -0.506 0.000 1.150 184 P CA 1.592 64.550 63.100 -0.237 0.000 0.843 184 P CB -0.029 31.582 31.700 -0.148 0.000 0.787 185 H N -2.889 116.162 119.070 -0.030 0.000 2.637 185 H HA 0.503 5.058 4.556 -0.001 0.000 0.363 185 H C -0.457 174.804 175.328 -0.110 0.000 1.131 185 H CA -0.806 55.190 56.048 -0.088 0.000 1.183 185 H CB 0.891 30.602 29.762 -0.086 0.000 1.637 185 H HN -0.220 nan 8.280 nan 0.000 0.531 186 N N 1.570 120.241 118.700 -0.049 0.000 2.372 186 N HA 0.368 5.107 4.740 -0.001 0.000 0.285 186 N C -1.676 173.733 175.510 -0.169 0.000 1.008 186 N CA -0.554 52.445 53.050 -0.085 0.000 0.880 186 N CB 1.319 39.803 38.487 -0.003 0.000 1.239 186 N HN 0.315 nan 8.380 nan 0.000 0.484 187 V N 3.886 123.619 119.914 -0.303 0.000 2.328 187 V HA 0.386 4.505 4.120 -0.001 0.000 0.278 187 V C 0.379 176.229 176.094 -0.406 0.000 1.021 187 V CA -0.742 61.264 62.300 -0.491 0.000 0.838 187 V CB 1.068 32.272 31.823 -1.031 0.000 0.999 187 V HN 0.449 nan 8.190 nan 0.000 0.447 197 T N -1.432 113.228 114.554 0.177 0.000 2.912 197 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 197 T C 0.745 175.354 174.700 -0.152 0.000 0.989 197 T CA -0.754 61.430 62.100 0.139 0.000 0.995 197 T CB 0.714 69.617 68.868 0.058 0.000 1.077 197 T HN 0.155 nan 8.240 nan 0.000 0.531 198 F N 1.919 121.480 119.950 -0.649 0.000 2.095 198 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 198 F C 2.666 178.182 175.800 -0.474 0.000 1.104 198 F CA 2.428 59.769 58.000 -1.100 0.000 1.232 198 F CB -1.177 37.343 39.000 -0.800 0.000 0.987 198 F HN 0.816 nan 8.300 nan 0.000 0.475 199 T N -2.169 112.179 114.554 -0.344 0.000 2.881 199 T HA -0.164 4.186 4.350 -0.001 0.000 0.270 199 T C 2.218 176.778 174.700 -0.234 0.000 1.068 199 T CA 1.241 63.145 62.100 -0.325 0.000 1.131 199 T CB -1.137 67.649 68.868 -0.136 0.000 0.871 199 T HN 0.410 nan 8.240 nan 0.000 0.479 200 S N 0.156 115.761 115.700 -0.158 0.000 2.453 200 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 200 S C 2.156 176.666 174.600 -0.150 0.000 1.005 200 S CA 0.615 58.755 58.200 -0.099 0.000 0.949 200 S CB -1.185 61.993 63.200 -0.036 0.000 0.774 200 S HN 0.670 nan 8.310 nan 0.000 0.510 201 C N 0.849 119.994 119.300 -0.259 0.000 2.486 201 C HA 0.156 4.616 4.460 -0.001 0.000 0.279 201 C C 2.739 177.559 174.990 -0.284 0.000 1.302 201 C CA 0.397 59.273 59.018 -0.236 0.000 1.720 201 C CB -1.235 26.355 27.740 -0.250 0.000 2.030 201 C HN 0.529 nan 8.230 nan 0.000 0.490 202 V N 1.243 120.886 119.914 -0.452 0.000 2.255 202 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 202 V C 2.336 178.304 176.094 -0.209 0.000 1.051 202 V CA 2.167 64.240 62.300 -0.378 0.000 1.018 202 V CB -0.817 30.719 31.823 -0.478 0.000 0.641 202 V HN 0.599 nan 8.190 nan 0.000 0.445 203 E N 0.092 120.188 120.200 -0.173 0.000 2.017 203 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 203 E C 2.603 179.151 176.600 -0.086 0.000 0.997 203 E CA 1.768 58.109 56.400 -0.099 0.000 0.804 203 E CB -0.403 29.263 29.700 -0.057 0.000 0.757 203 E HN 0.602 nan 8.360 nan 0.000 0.448 204 R N 1.648 122.095 120.500 -0.088 0.000 2.119 204 R HA -0.170 4.170 4.340 -0.001 0.000 0.246 204 R C 2.024 178.286 176.300 -0.063 0.000 1.146 204 R CA 2.158 58.218 56.100 -0.066 0.000 0.962 204 R CB -1.411 28.855 30.300 -0.055 0.000 0.863 204 R HN 0.154 nan 8.270 nan 0.000 0.442 205 R N -1.065 119.386 120.500 -0.082 0.000 2.313 205 R HA 0.112 4.452 4.340 -0.001 0.000 0.199 205 R C 1.239 177.500 176.300 -0.065 0.000 0.958 205 R CA 0.523 56.579 56.100 -0.074 0.000 1.047 205 R CB 0.201 30.446 30.300 -0.092 0.000 0.955 205 R HN 0.688 nan 8.270 nan 0.000 0.481 206 G N 1.749 110.510 108.800 -0.066 0.000 2.176 206 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.252 206 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.252 206 G C 0.096 174.965 174.900 -0.053 0.000 1.024 206 G CA -0.049 45.019 45.100 -0.052 0.000 0.755 206 G HN 0.239 nan 8.290 nan 0.000 0.507 207 I N 0.353 120.880 120.570 -0.071 0.000 2.440 207 I HA 0.337 4.507 4.170 -0.001 0.000 0.294 207 I C 1.286 177.365 176.117 -0.063 0.000 0.995 207 I CA -1.136 60.124 61.300 -0.067 0.000 1.306 207 I CB 1.585 39.531 38.000 -0.090 0.000 1.407 207 I HN -0.090 nan 8.210 nan 0.000 0.501 208 V N 4.550 124.441 119.914 -0.037 0.000 2.694 208 V HA -0.023 4.097 4.120 -0.001 0.000 0.306 208 V C 0.477 176.540 176.094 -0.052 0.000 1.054 208 V CA 0.543 62.826 62.300 -0.030 0.000 1.161 208 V CB 0.936 32.762 31.823 0.005 0.000 0.916 208 V HN 0.792 nan 8.190 nan 0.000 0.490 209 S N 5.978 121.639 115.700 -0.066 0.000 2.733 209 S HA 0.656 5.125 4.470 -0.001 0.000 0.294 209 S C -1.081 173.462 174.600 -0.095 0.000 1.149 209 S CA -0.692 57.453 58.200 -0.092 0.000 1.034 209 S CB 0.471 63.595 63.200 -0.127 0.000 1.015 209 S HN 0.560 nan 8.310 nan 0.000 0.486 210 L N 4.003 125.179 121.223 -0.078 0.000 2.346 210 L HA 0.784 5.124 4.340 -0.001 0.000 0.274 210 L C 0.849 177.668 176.870 -0.085 0.000 1.007 210 L CA -0.840 53.935 54.840 -0.109 0.000 0.818 210 L CB 2.035 44.025 42.059 -0.114 0.000 1.284 210 L HN 0.757 nan 8.230 nan 0.000 0.424 211 G N 0.288 109.023 108.800 -0.109 0.000 2.667 211 G HA2 0.743 4.703 3.960 -0.001 0.000 0.310 211 G HA3 0.743 4.703 3.960 -0.001 0.000 0.310 211 G C -0.818 174.028 174.900 -0.091 0.000 1.259 211 G CA -0.298 44.785 45.100 -0.028 0.000 1.019 211 G HN 0.547 nan 8.290 nan 0.000 0.496 212 T N -2.201 112.360 114.554 0.011 0.000 2.903 212 T HA 0.660 5.010 4.350 -0.001 0.000 0.299 212 T C -1.436 173.348 174.700 0.141 0.000 1.093 212 T CA -0.817 61.273 62.100 -0.016 0.000 1.002 212 T CB 2.670 71.495 68.868 -0.072 0.000 1.127 212 T HN 0.276 nan 8.240 nan 0.000 0.488 213 E N 2.293 122.598 120.200 0.175 0.000 2.267 213 E HA 0.336 4.685 4.350 -0.001 0.000 0.248 213 E C -0.419 176.232 176.600 0.085 0.000 0.899 213 E CA -0.371 56.128 56.400 0.164 0.000 0.764 213 E CB 1.467 31.322 29.700 0.259 0.000 1.227 213 E HN 0.647 nan 8.360 nan 0.000 0.421 214 L N 1.597 122.847 121.223 0.044 0.000 3.062 214 L HA 0.440 4.779 4.340 -0.001 0.000 0.255 214 L C 0.822 177.678 176.870 -0.022 0.000 1.274 214 L CA -0.303 54.561 54.840 0.040 0.000 1.047 214 L CB 0.223 42.334 42.059 0.087 0.000 1.402 214 L HN 0.646 nan 8.230 nan 0.000 0.550 215 G N -0.953 107.778 108.800 -0.115 0.000 2.292 215 G HA2 0.367 4.326 3.960 -0.001 0.000 0.194 215 G HA3 0.367 4.326 3.960 -0.001 0.000 0.194 215 G C -0.302 174.452 174.900 -0.244 0.000 1.329 215 G CA 0.029 45.032 45.100 -0.162 0.000 1.100 215 G HN 0.503 nan 8.290 nan 0.000 0.470 216 G N -3.642 105.058 108.800 -0.167 0.000 2.247 216 G HA2 0.409 4.368 3.960 -0.001 0.000 0.229 216 G HA3 0.409 4.368 3.960 -0.001 0.000 0.229 216 G C -0.023 174.885 174.900 0.012 0.000 1.345 216 G CA 0.650 45.653 45.100 -0.161 0.000 1.100 216 G HN 2.216 nan 8.290 nan 0.000 0.473 217 W N 0.457 121.677 121.300 -0.132 0.000 5.271 217 W HA -0.112 4.548 4.660 -0.000 0.000 0.364 217 W C 1.911 178.348 176.519 -0.136 0.000 1.342 217 W CA 2.649 59.935 57.345 -0.099 0.000 0.899 217 W CB -1.740 27.682 29.460 -0.063 0.000 2.450 217 W HN 2.690 nan 8.180 nan 0.000 1.508 218 G N -0.220 108.509 108.800 -0.119 0.000 2.205 218 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.269 218 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.269 218 G C 0.499 175.437 174.900 0.063 0.000 0.977 218 G CA 1.333 46.211 45.100 -0.370 0.000 0.652 218 G HN 0.702 nan 8.290 nan 0.000 0.539 219 R N -1.306 119.295 120.500 0.167 0.000 2.902 219 R HA 0.791 5.131 4.340 -0.001 0.000 0.258 219 R C -0.473 175.971 176.300 0.239 0.000 1.071 219 R CA -1.073 55.134 56.100 0.179 0.000 1.024 219 R CB 1.028 31.412 30.300 0.138 0.000 1.184 219 R HN 0.260 nan 8.270 nan 0.000 0.492 220 V N 2.215 122.195 119.914 0.111 0.000 2.385 220 V HA 0.243 4.363 4.120 -0.001 0.000 0.269 220 V C -0.244 175.900 176.094 0.084 0.000 1.043 220 V CA -0.703 61.662 62.300 0.109 0.000 0.906 220 V CB 0.910 32.724 31.823 -0.016 0.000 0.995 220 V HN 0.732 nan 8.190 nan 0.000 0.467 221 N N 4.710 123.463 118.700 0.087 0.000 2.420 221 N HA 0.264 5.003 4.740 -0.001 0.000 0.249 221 N C 1.005 176.540 175.510 0.042 0.000 1.033 221 N CA -0.138 52.942 53.050 0.049 0.000 0.944 221 N CB 1.244 39.742 38.487 0.018 0.000 1.113 221 N HN 0.600 nan 8.380 nan 0.000 0.502 222 I N 2.301 122.891 120.570 0.033 0.000 2.151 222 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 222 I C 2.110 178.244 176.117 0.028 0.000 1.080 222 I CA 1.094 62.411 61.300 0.028 0.000 1.339 222 I CB 0.077 38.090 38.000 0.022 0.000 1.039 222 I HN 0.526 nan 8.210 nan 0.000 0.409 223 E N 0.719 120.935 120.200 0.026 0.000 2.072 223 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 223 E C 2.289 178.915 176.600 0.043 0.000 0.985 223 E CA 1.317 57.734 56.400 0.030 0.000 0.801 223 E CB -0.519 29.197 29.700 0.027 0.000 0.750 223 E HN 0.567 nan 8.360 nan 0.000 0.452 224 G N 0.985 109.812 108.800 0.043 0.000 2.440 224 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 224 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 224 G C 1.836 176.781 174.900 0.074 0.000 1.154 224 G CA 1.172 46.309 45.100 0.062 0.000 0.767 224 G HN 0.197 nan 8.290 nan 0.000 0.552 225 V N 0.604 120.554 119.914 0.060 0.000 2.295 225 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 225 V C 2.749 178.869 176.094 0.042 0.000 1.049 225 V CA 2.141 64.475 62.300 0.057 0.000 1.024 225 V CB -0.569 31.282 31.823 0.046 0.000 0.648 225 V HN 0.389 nan 8.190 nan 0.000 0.447 226 R N -0.095 120.425 120.500 0.032 0.000 2.097 226 R HA -0.185 4.154 4.340 -0.001 0.000 0.236 226 R C 2.324 178.630 176.300 0.010 0.000 1.135 226 R CA 2.074 58.184 56.100 0.016 0.000 0.934 226 R CB -0.304 30.005 30.300 0.014 0.000 0.846 226 R HN 0.337 nan 8.270 nan 0.000 0.431 227 I N 0.290 120.882 120.570 0.036 0.000 2.208 227 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 227 I C 2.422 178.558 176.117 0.032 0.000 1.097 227 I CA 1.864 63.194 61.300 0.049 0.000 1.363 227 I CB -1.635 36.436 38.000 0.117 0.000 1.051 227 I HN 0.447 nan 8.210 nan 0.000 0.413 228 G N 0.161 109.017 108.800 0.093 0.000 2.408 228 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.215 228 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.215 228 G C 1.837 176.738 174.900 0.000 0.000 1.156 228 G CA 0.164 45.346 45.100 0.136 0.000 0.793 228 G HN 0.299 nan 8.290 nan 0.000 0.535 229 K N -0.089 120.307 120.400 -0.007 0.000 2.032 229 K HA -0.079 4.241 4.320 -0.001 0.000 0.209 229 K C 2.564 179.105 176.600 -0.100 0.000 1.048 229 K CA 1.197 57.465 56.287 -0.032 0.000 0.927 229 K CB -0.131 32.361 32.500 -0.013 0.000 0.712 229 K HN 0.177 nan 8.250 nan 0.000 0.441 230 R N 0.198 120.618 120.500 -0.135 0.000 2.073 230 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 230 R C 2.303 178.387 176.300 -0.360 0.000 1.120 230 R CA 1.542 57.531 56.100 -0.184 0.000 0.967 230 R CB -0.444 29.772 30.300 -0.140 0.000 0.862 230 R HN 0.287 nan 8.270 nan 0.000 0.436 231 G N 2.016 110.411 108.800 -0.675 0.000 2.469 231 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 231 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 231 G C 1.492 175.806 174.900 -0.977 0.000 1.150 231 G CA 1.284 45.419 45.100 -1.608 0.000 0.763 231 G HN 0.538 nan 8.290 nan 0.000 0.561 232 I N -1.724 118.569 120.570 -0.462 0.000 2.439 232 I HA 0.064 4.233 4.170 -0.001 0.000 0.251 232 I C 2.522 178.589 176.117 -0.084 0.000 1.139 232 I CA 0.677 61.905 61.300 -0.121 0.000 1.438 232 I CB -0.321 37.685 38.000 0.010 0.000 1.085 232 I HN 0.065 nan 8.210 nan 0.000 0.427 233 L N 1.316 122.470 121.223 -0.115 0.000 2.017 233 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 233 L C 2.475 179.309 176.870 -0.060 0.000 1.073 233 L CA 1.447 56.245 54.840 -0.069 0.000 0.745 233 L CB -0.961 41.058 42.059 -0.067 0.000 0.894 233 L HN 0.302 nan 8.230 nan 0.000 0.432 234 N N -0.161 118.472 118.700 -0.111 0.000 2.137 234 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 234 N C 1.818 177.335 175.510 0.011 0.000 1.017 234 N CA 1.166 54.176 53.050 -0.067 0.000 0.859 234 N CB -0.609 37.802 38.487 -0.127 0.000 1.002 234 N HN 0.118 nan 8.380 nan 0.000 0.428 235 V N 1.398 121.316 119.914 0.007 0.000 2.358 235 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 235 V C 2.298 178.466 176.094 0.124 0.000 1.047 235 V CA 1.139 63.501 62.300 0.104 0.000 1.035 235 V CB -0.475 31.429 31.823 0.134 0.000 0.658 235 V HN 0.246 nan 8.190 nan 0.000 0.452 236 L N -0.649 120.615 121.223 0.068 0.000 2.093 236 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 236 L C 2.546 179.445 176.870 0.049 0.000 1.085 236 L CA 1.635 56.507 54.840 0.054 0.000 0.755 236 L CB -0.665 41.413 42.059 0.031 0.000 0.904 236 L HN 0.294 nan 8.230 nan 0.000 0.435 237 K N -0.587 119.842 120.400 0.048 0.000 1.973 237 K HA -0.245 4.075 4.320 -0.001 0.000 0.212 237 K C 2.123 178.760 176.600 0.062 0.000 1.047 237 K CA 1.762 58.073 56.287 0.041 0.000 0.937 237 K CB -0.499 32.019 32.500 0.031 0.000 0.721 237 K HN 0.207 nan 8.250 nan 0.000 0.440 238 H N 0.566 119.639 119.070 0.005 0.000 2.368 238 H HA -0.160 4.396 4.556 -0.001 0.000 0.292 238 H C 1.586 176.923 175.328 0.015 0.000 1.117 238 H CA 2.158 58.214 56.048 0.014 0.000 1.231 238 H CB 0.098 29.875 29.762 0.026 0.000 1.359 238 H HN 0.079 nan 8.280 nan 0.000 0.490 239 M N -0.729 118.858 119.600 -0.022 0.000 2.556 239 M HA 0.196 4.676 4.480 -0.001 0.000 0.245 239 M C 1.502 177.765 176.300 -0.062 0.000 1.128 239 M CA 0.972 56.227 55.300 -0.075 0.000 1.069 239 M CB -0.128 32.499 32.600 0.046 0.000 1.469 239 M HN 0.648 nan 8.290 nan 0.000 0.494 240 G N 0.277 109.051 108.800 -0.042 0.000 2.137 240 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.237 240 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.237 240 G C 0.709 175.602 174.900 -0.011 0.000 1.002 240 G CA 0.313 45.395 45.100 -0.031 0.000 0.702 240 G HN 0.332 nan 8.290 nan 0.000 0.515 241 V N 0.208 120.123 119.914 0.002 0.000 2.725 241 V HA 0.328 4.448 4.120 -0.001 0.000 0.247 241 V C 1.494 177.594 176.094 0.009 0.000 1.058 241 V CA 1.855 64.160 62.300 0.010 0.000 1.080 241 V CB -0.196 31.640 31.823 0.021 0.000 0.713 241 V HN 0.807 nan 8.190 nan 0.000 0.465 242 I N -2.574 118.001 120.570 0.009 0.000 3.002 242 I HA 0.618 4.787 4.170 -0.001 0.000 0.310 242 I C -0.468 175.650 176.117 0.003 0.000 1.087 242 I CA -0.932 60.372 61.300 0.006 0.000 1.017 242 I CB 2.155 40.159 38.000 0.006 0.000 1.226 242 I HN -0.077 nan 8.210 nan 0.000 0.443 243 E N 2.025 122.226 120.200 0.001 0.000 2.366 243 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 243 E C 0.119 176.719 176.600 -0.000 0.000 1.051 243 E CA 0.364 56.764 56.400 -0.001 0.000 0.884 243 E CB 1.090 30.789 29.700 -0.002 0.000 1.006 243 E HN 1.067 nan 8.360 nan 0.000 0.417 244 G N 0.976 109.776 108.800 -0.000 0.000 2.384 244 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.668 244 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.668 244 G C -0.794 174.109 174.900 0.006 0.000 1.280 244 G CA -0.553 44.547 45.100 0.000 0.000 0.992 244 G HN 0.610 nan 8.290 nan 0.000 0.512 245 T N -0.708 113.849 114.554 0.006 0.000 2.861 245 T HA 0.720 5.070 4.350 -0.001 0.000 0.287 245 T C -2.897 171.808 174.700 0.009 0.000 1.003 245 T CA -1.528 60.580 62.100 0.014 0.000 0.977 245 T CB 2.121 70.997 68.868 0.013 0.000 0.996 245 T HN 0.499 nan 8.240 nan 0.000 0.448 246 P HA -0.001 nan 4.420 nan 0.000 0.257 246 P C -0.154 177.138 177.300 -0.014 0.000 1.162 246 P CA 0.301 63.400 63.100 -0.002 0.000 0.762 246 P CB 0.305 32.014 31.700 0.016 0.000 0.753 247 E N 3.083 123.264 120.200 -0.032 0.000 1.963 247 E HA 0.079 4.429 4.350 -0.001 0.000 0.274 247 E C 0.183 176.759 176.600 -0.040 0.000 1.061 247 E CA 0.045 56.426 56.400 -0.032 0.000 0.847 247 E CB 0.092 29.771 29.700 -0.036 0.000 1.083 247 E HN 0.380 nan 8.360 nan 0.000 0.402 248 T N 0.575 115.110 114.554 -0.031 0.000 3.215 248 T HA 0.461 4.811 4.350 -0.001 0.000 0.271 248 T C 0.538 175.217 174.700 -0.033 0.000 1.012 248 T CA -0.307 61.772 62.100 -0.034 0.000 0.899 248 T CB 0.329 69.180 68.868 -0.028 0.000 1.089 248 T HN 0.285 nan 8.240 nan 0.000 0.552 249 A N 1.777 124.579 122.820 -0.029 0.000 2.425 249 A HA 0.585 4.904 4.320 -0.001 0.000 0.249 249 A C 0.255 177.822 177.584 -0.028 0.000 1.084 249 A CA -0.469 51.552 52.037 -0.027 0.000 0.781 249 A CB 0.367 19.354 19.000 -0.021 0.000 1.019 249 A HN 0.458 nan 8.150 nan 0.000 0.490 250 Q N 0.498 120.279 119.800 -0.032 0.000 2.215 250 Q HA 0.328 4.668 4.340 -0.001 0.000 0.256 250 Q C 0.895 176.884 176.000 -0.019 0.000 0.972 250 Q CA -0.609 55.175 55.803 -0.032 0.000 0.889 250 Q CB 1.536 30.241 28.738 -0.055 0.000 1.281 250 Q HN 0.873 nan 8.270 nan 0.000 0.456 251 R N 0.862 121.356 120.500 -0.010 0.000 2.115 251 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 251 R C 1.567 177.868 176.300 0.001 0.000 1.111 251 R CA 1.396 57.496 56.100 -0.000 0.000 0.976 251 R CB -0.322 29.983 30.300 0.009 0.000 0.870 251 R HN 0.803 nan 8.270 nan 0.000 0.445 252 G N -1.621 107.178 108.800 -0.003 0.000 2.956 252 G HA2 0.152 4.111 3.960 -0.001 0.000 0.207 252 G HA3 0.152 4.111 3.960 -0.001 0.000 0.207 252 G C 0.790 175.687 174.900 -0.007 0.000 1.162 252 G CA 0.534 45.634 45.100 0.000 0.000 0.796 252 G HN 0.564 nan 8.290 nan 0.000 0.527 253 G N -0.537 108.257 108.800 -0.011 0.000 2.397 253 G HA2 0.101 4.061 3.960 -0.001 0.000 0.211 253 G HA3 0.101 4.061 3.960 -0.001 0.000 0.211 253 G C 0.871 175.758 174.900 -0.022 0.000 1.077 253 G CA 0.317 45.409 45.100 -0.013 0.000 0.649 253 G HN 1.462 nan 8.290 nan 0.000 0.511 254 A N 0.885 123.685 122.820 -0.033 0.000 2.613 254 A HA 0.559 4.879 4.320 -0.001 0.000 0.230 254 A C 1.891 179.449 177.584 -0.043 0.000 1.051 254 A CA 1.429 53.439 52.037 -0.046 0.000 0.754 254 A CB 0.131 19.087 19.000 -0.074 0.000 0.979 254 A HN 2.046 nan 8.150 nan 0.000 0.510 255 A N 1.973 124.769 122.820 -0.041 0.000 1.929 255 A HA 0.429 4.749 4.320 -0.001 0.000 0.216 255 A C 1.375 178.932 177.584 -0.044 0.000 1.176 255 A CA 2.084 54.100 52.037 -0.035 0.000 0.628 255 A CB -0.499 18.485 19.000 -0.026 0.000 0.816 255 A HN 2.139 nan 8.150 nan 0.000 0.444 256 G N -2.470 106.291 108.800 -0.066 0.000 2.677 256 G HA2 0.427 4.387 3.960 -0.001 0.000 0.283 256 G HA3 0.427 4.387 3.960 -0.001 0.000 0.283 256 G C -0.884 173.934 174.900 -0.137 0.000 1.221 256 G CA 0.196 45.246 45.100 -0.083 0.000 0.851 256 G HN 0.032 nan 8.290 nan 0.000 0.504 257 T N 1.092 115.545 114.554 -0.169 0.000 2.888 257 T HA 0.351 4.700 4.350 -0.001 0.000 0.301 257 T C 0.460 174.936 174.700 -0.372 0.000 1.001 257 T CA 0.253 62.194 62.100 -0.265 0.000 1.147 257 T CB 0.705 69.411 68.868 -0.271 0.000 0.931 257 T HN 0.496 nan 8.240 nan 0.000 0.541 258 R N 2.844 123.137 120.500 -0.344 0.000 2.202 258 R HA 0.125 4.465 4.340 -0.001 0.000 0.334 258 R C -0.227 175.936 176.300 -0.228 0.000 1.036 258 R CA -0.638 55.307 56.100 -0.259 0.000 0.878 258 R CB 0.256 30.448 30.300 -0.179 0.000 1.067 258 R HN 0.673 nan 8.270 nan 0.000 0.457 259 H N 5.524 124.588 119.070 -0.010 0.000 2.767 259 H HA 0.182 4.737 4.556 -0.001 0.000 0.316 259 H C 0.266 175.604 175.328 0.016 0.000 1.059 259 H CA 0.321 56.352 56.048 -0.029 0.000 1.461 259 H CB 0.843 30.612 29.762 0.011 0.000 1.475 259 H HN 0.379 nan 8.280 nan 0.000 0.531 260 M N 3.209 122.832 119.600 0.040 0.000 2.727 260 M HA 0.482 4.961 4.480 -0.001 0.000 0.300 260 M C 0.116 176.357 176.300 -0.098 0.000 1.246 260 M CA -0.835 54.451 55.300 -0.023 0.000 0.835 260 M CB 2.472 35.002 32.600 -0.117 0.000 1.755 260 M HN 0.602 nan 8.290 nan 0.000 0.473 261 M N 0.106 119.648 119.600 -0.098 0.000 2.531 261 M HA 0.838 5.318 4.480 -0.001 0.000 0.286 261 M C -1.821 174.372 176.300 -0.179 0.000 1.232 261 M CA -0.926 54.307 55.300 -0.111 0.000 0.877 261 M CB 2.436 35.074 32.600 0.063 0.000 1.726 261 M HN 0.262 nan 8.290 nan 0.000 0.463 262 V N 1.931 121.730 119.914 -0.192 0.000 2.443 262 V HA 0.825 4.944 4.120 -0.001 0.000 0.293 262 V C 0.366 176.419 176.094 -0.070 0.000 1.021 262 V CA 0.257 62.453 62.300 -0.173 0.000 0.848 262 V CB 0.946 32.633 31.823 -0.228 0.000 0.998 262 V HN 1.120 nan 8.190 nan 0.000 0.424 263 R N 2.838 123.314 120.500 -0.039 0.000 2.840 263 R HA 0.586 4.926 4.340 -0.001 0.000 0.173 263 R C 0.860 177.189 176.300 0.050 0.000 0.791 263 R CA 0.913 57.024 56.100 0.018 0.000 1.069 263 R CB -0.556 29.751 30.300 0.012 0.000 1.537 263 R HN 0.841 nan 8.270 nan 0.000 0.609 264 E N 0.857 121.071 120.200 0.023 0.000 2.415 264 E HA 0.541 4.891 4.350 -0.001 0.000 0.262 264 E C 1.346 178.017 176.600 0.119 0.000 1.038 264 E CA 0.132 56.559 56.400 0.046 0.000 0.921 264 E CB 0.645 30.354 29.700 0.015 0.000 0.950 264 E HN 1.139 nan 8.360 nan 0.000 0.438 265 A N 1.382 124.283 122.820 0.134 0.000 2.067 265 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 265 A C 1.649 179.354 177.584 0.201 0.000 1.158 265 A CA 1.645 53.801 52.037 0.199 0.000 0.661 265 A CB -0.114 18.943 19.000 0.096 0.000 0.801 265 A HN 0.712 nan 8.150 nan 0.000 0.452 266 D N -0.336 120.127 120.400 0.106 0.000 2.378 266 D HA 0.089 4.729 4.640 -0.001 0.000 0.222 266 D C 1.841 178.166 176.300 0.043 0.000 0.980 266 D CA 0.942 54.984 54.000 0.070 0.000 0.907 266 D CB -0.030 40.791 40.800 0.037 0.000 0.899 266 D HN 0.444 nan 8.370 nan 0.000 0.527 267 A N -0.666 122.147 122.820 -0.011 0.000 2.072 267 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 267 A C 0.192 177.627 177.584 -0.248 0.000 1.156 267 A CA 0.327 52.251 52.037 -0.187 0.000 0.701 267 A CB -0.231 18.556 19.000 -0.355 0.000 0.816 267 A HN 0.164 nan 8.150 nan 0.000 0.458 268 Y N -0.339 119.971 120.300 0.016 0.000 2.341 268 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 268 Y C 0.016 175.917 175.900 0.002 0.000 0.997 268 Y CA -0.736 57.365 58.100 0.002 0.000 1.149 268 Y CB 1.169 39.618 38.460 -0.017 0.000 1.171 268 Y HN -0.121 nan 8.280 nan 0.000 0.494 269 V N 5.783 125.769 119.914 0.119 0.000 2.368 269 V HA 0.203 4.323 4.120 -0.001 0.000 0.266 269 V C 0.109 176.197 176.094 -0.010 0.000 1.045 269 V CA -0.559 61.755 62.300 0.023 0.000 0.899 269 V CB 0.152 31.941 31.823 -0.058 0.000 1.006 269 V HN 0.683 nan 8.190 nan 0.000 0.470 270 M N 3.800 123.393 119.600 -0.012 0.000 2.423 270 M HA 0.584 5.064 4.480 -0.001 0.000 0.335 270 M C 0.168 176.429 176.300 -0.066 0.000 1.177 270 M CA -0.568 54.718 55.300 -0.023 0.000 1.038 270 M CB 1.620 34.220 32.600 -0.000 0.000 1.641 270 M HN 0.613 nan 8.290 nan 0.000 0.455 271 A N 4.041 126.820 122.820 -0.068 0.000 2.279 271 A HA 0.600 4.920 4.320 -0.001 0.000 0.306 271 A C -1.812 175.771 177.584 -0.001 0.000 1.300 271 A CA -1.160 50.840 52.037 -0.061 0.000 0.925 271 A CB -0.139 18.815 19.000 -0.075 0.000 1.152 271 A HN 0.575 nan 8.150 nan 0.000 0.544 272 P HA 0.051 nan 4.420 nan 0.000 0.231 272 P C 0.078 177.423 177.300 0.075 0.000 1.168 272 P CA 0.854 63.981 63.100 0.045 0.000 0.779 272 P CB 0.363 32.096 31.700 0.054 0.000 0.844 273 R N -1.774 118.792 120.500 0.109 0.000 2.707 273 R HA 0.414 4.754 4.340 -0.001 0.000 0.272 273 R C -0.516 175.877 176.300 0.155 0.000 1.011 273 R CA -0.471 55.729 56.100 0.167 0.000 0.893 273 R CB 0.400 30.887 30.300 0.313 0.000 1.233 273 R HN -0.222 nan 8.270 nan 0.000 0.464 274 T N 0.834 115.485 114.554 0.162 0.000 2.884 274 T HA 0.594 4.944 4.350 -0.001 0.000 0.298 274 T C 0.424 175.230 174.700 0.177 0.000 0.998 274 T CA 0.569 62.751 62.100 0.136 0.000 1.124 274 T CB 1.099 70.032 68.868 0.109 0.000 0.931 274 T HN 0.739 nan 8.240 nan 0.000 0.531 275 G N 1.495 110.352 108.800 0.095 0.000 2.360 275 G HA2 0.371 4.330 3.960 -0.001 0.000 0.276 275 G HA3 0.371 4.330 3.960 -0.001 0.000 0.276 275 G C -2.106 172.816 174.900 0.038 0.000 1.256 275 G CA -0.912 44.206 45.100 0.030 0.000 0.890 275 G HN 0.698 nan 8.290 nan 0.000 0.486 276 L N 1.111 122.343 121.223 0.015 0.000 2.264 276 L HA 0.789 5.129 4.340 -0.001 0.000 0.287 276 L C -0.928 176.067 176.870 0.209 0.000 1.039 276 L CA -1.200 53.697 54.840 0.095 0.000 0.829 276 L CB 0.484 42.570 42.059 0.045 0.000 1.211 276 L HN 0.464 nan 8.230 nan 0.000 0.427 277 F N 4.901 124.899 119.950 0.079 0.000 2.424 277 F HA 0.358 4.885 4.527 -0.001 0.000 0.356 277 F C 0.263 176.163 175.800 0.167 0.000 1.110 277 F CA -0.273 57.794 58.000 0.113 0.000 1.161 277 F CB 0.625 39.677 39.000 0.086 0.000 1.115 277 F HN 0.661 nan 8.300 nan 0.000 0.507 278 E N 9.297 129.238 120.200 -0.433 0.000 2.092 278 E HA 0.353 4.702 4.350 -0.001 0.000 0.271 278 E C -2.718 173.393 176.600 -0.815 0.000 0.919 278 E CA -2.483 53.695 56.400 -0.371 0.000 0.760 278 E CB 1.228 30.999 29.700 0.118 0.000 1.106 278 E HN 0.314 nan 8.360 nan 0.000 0.408 279 P HA 0.079 nan 4.420 nan 0.000 0.276 279 P C 0.385 177.561 177.300 -0.207 0.000 1.261 279 P CA -0.164 62.657 63.100 -0.465 0.000 0.800 279 P CB 1.265 32.948 31.700 -0.028 0.000 1.066 280 T N -4.915 109.553 114.554 -0.144 0.000 3.015 280 T HA 0.146 4.495 4.350 -0.001 0.000 0.250 280 T C 0.703 175.172 174.700 -0.384 0.000 1.057 280 T CA 0.512 62.495 62.100 -0.194 0.000 1.066 280 T CB -0.293 68.477 68.868 -0.164 0.000 0.959 280 T HN 0.406 nan 8.240 nan 0.000 0.488 281 H N -0.480 118.584 119.070 -0.010 0.000 2.894 281 H HA 0.528 5.084 4.556 -0.001 0.000 0.368 281 H C -1.328 173.993 175.328 -0.012 0.000 1.181 281 H CA -0.755 55.286 56.048 -0.013 0.000 1.146 281 H CB 1.546 31.384 29.762 0.128 0.000 1.839 281 H HN 0.069 nan 8.280 nan 0.000 0.557 282 Y N -0.137 120.324 120.300 0.268 0.000 2.568 282 Y HA 0.198 4.747 4.550 -0.001 0.000 0.327 282 Y C 0.640 176.602 175.900 0.103 0.000 1.163 282 Y CA -1.071 57.134 58.100 0.175 0.000 1.219 282 Y CB 0.914 39.456 38.460 0.136 0.000 1.308 282 Y HN 0.333 nan 8.280 nan 0.000 0.503 283 V N -0.085 119.946 119.914 0.195 0.000 2.788 283 V HA 0.439 4.559 4.120 -0.001 0.000 0.307 283 V C 0.897 177.031 176.094 0.068 0.000 1.069 283 V CA 0.469 62.806 62.300 0.061 0.000 1.173 283 V CB 0.175 31.946 31.823 -0.086 0.000 0.925 283 V HN 1.254 nan 8.190 nan 0.000 0.492 284 G N 2.597 111.423 108.800 0.044 0.000 2.234 284 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.235 284 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.235 284 G C 0.009 174.937 174.900 0.046 0.000 0.997 284 G CA 0.293 45.418 45.100 0.041 0.000 0.623 284 G HN 0.965 nan 8.290 nan 0.000 0.514 285 E N 0.678 120.914 120.200 0.059 0.000 2.277 285 E HA 0.512 4.862 4.350 -0.001 0.000 0.274 285 E C -0.071 176.474 176.600 -0.092 0.000 1.022 285 E CA -0.560 55.867 56.400 0.046 0.000 0.853 285 E CB 1.477 31.282 29.700 0.176 0.000 1.086 285 E HN 0.390 nan 8.360 nan 0.000 0.397 286 E N 1.509 121.642 120.200 -0.112 0.000 2.331 286 E HA 0.291 4.641 4.350 -0.001 0.000 0.272 286 E C -1.378 175.004 176.600 -0.363 0.000 1.036 286 E CA -0.402 55.888 56.400 -0.184 0.000 0.864 286 E CB 0.984 30.626 29.700 -0.096 0.000 1.035 286 E HN 0.113 nan 8.360 nan 0.000 0.408 287 V N 2.634 122.301 119.914 -0.411 0.000 2.925 287 V HA 0.808 4.928 4.120 -0.001 0.000 0.311 287 V C -0.302 175.569 176.094 -0.371 0.000 1.104 287 V CA -0.364 61.579 62.300 -0.595 0.000 0.954 287 V CB 1.783 32.942 31.823 -1.107 0.000 1.022 287 V HN 0.801 nan 8.190 nan 0.000 0.427 288 R N 0.888 121.233 120.500 -0.259 0.000 2.670 288 R HA 0.777 5.116 4.340 -0.001 0.000 0.289 288 R C -0.026 176.262 176.300 -0.019 0.000 0.965 288 R CA -0.063 55.971 56.100 -0.109 0.000 0.899 288 R CB 1.409 31.678 30.300 -0.051 0.000 1.173 288 R HN 0.813 nan 8.270 nan 0.000 0.456 289 T N 0.568 115.121 114.554 -0.002 0.000 2.905 289 T HA 0.375 4.725 4.350 -0.001 0.000 0.299 289 T C 1.646 176.382 174.700 0.059 0.000 1.024 289 T CA 2.675 64.802 62.100 0.045 0.000 1.151 289 T CB -0.216 68.665 68.868 0.021 0.000 0.987 289 T HN 2.078 nan 8.240 nan 0.000 0.535 290 G N 3.464 112.311 108.800 0.079 0.000 2.268 290 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.240 290 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.240 290 G C 0.067 175.007 174.900 0.066 0.000 1.010 290 G CA 0.459 45.593 45.100 0.057 0.000 0.618 290 G HN 1.075 nan 8.290 nan 0.000 0.516 291 E N 1.256 121.525 120.200 0.116 0.000 2.374 291 E HA 0.478 4.828 4.350 -0.001 0.000 0.260 291 E C -0.300 176.354 176.600 0.089 0.000 1.101 291 E CA 0.119 56.595 56.400 0.127 0.000 0.907 291 E CB 0.405 30.206 29.700 0.168 0.000 1.014 291 E HN 0.096 nan 8.360 nan 0.000 0.427 292 T N 2.159 116.706 114.554 -0.011 0.000 2.784 292 T HA 0.198 4.547 4.350 -0.001 0.000 0.291 292 T C 0.883 175.405 174.700 -0.296 0.000 0.942 292 T CA 0.204 62.162 62.100 -0.236 0.000 1.161 292 T CB 1.002 69.661 68.868 -0.349 0.000 0.885 292 T HN 0.616 nan 8.240 nan 0.000 0.534 293 A N 3.283 125.752 122.820 -0.585 0.000 1.975 293 A HA 0.580 4.900 4.320 -0.001 0.000 0.215 293 A C 1.335 178.734 177.584 -0.309 0.000 1.170 293 A CA 0.837 52.429 52.037 -0.741 0.000 0.656 293 A CB -0.210 18.120 19.000 -1.116 0.000 0.821 293 A HN 1.115 nan 8.150 nan 0.000 0.449 294 G N -3.169 105.330 108.800 -0.501 0.000 2.327 294 G HA2 0.382 4.341 3.960 -0.001 0.000 0.291 294 G HA3 0.382 4.341 3.960 -0.001 0.000 0.291 294 G C -1.699 172.775 174.900 -0.710 0.000 1.290 294 G CA -0.656 44.056 45.100 -0.647 0.000 0.857 294 G HN 0.302 nan 8.290 nan 0.000 0.520 295 W N -0.131 121.077 121.300 -0.153 0.000 2.819 295 W HA 0.598 5.257 4.660 -0.000 0.000 0.337 295 W C -0.544 175.903 176.519 -0.120 0.000 1.077 295 W CA -0.849 56.399 57.345 -0.161 0.000 1.226 295 W CB 1.977 31.210 29.460 -0.378 0.000 1.419 295 W HN 0.347 nan 8.180 nan 0.000 0.502 296 I N 3.403 124.025 120.570 0.086 0.000 2.312 296 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 296 I C 0.530 176.330 176.117 -0.528 0.000 1.031 296 I CA -0.477 60.762 61.300 -0.102 0.000 1.293 296 I CB 0.513 38.422 38.000 -0.153 0.000 1.403 296 I HN 0.200 nan 8.210 nan 0.000 0.484 297 H N 6.320 125.182 119.070 -0.346 0.000 2.487 297 H HA 0.269 4.824 4.556 -0.001 0.000 0.333 297 H C -0.897 174.094 175.328 -0.563 0.000 1.114 297 H CA -0.258 55.568 56.048 -0.369 0.000 1.310 297 H CB 1.377 31.051 29.762 -0.147 0.000 1.462 297 H HN 0.396 nan 8.280 nan 0.000 0.516 298 F N 1.743 121.787 119.950 0.157 0.000 2.366 298 F HA 0.056 4.583 4.527 -0.001 0.000 0.328 298 F C 1.536 177.386 175.800 0.083 0.000 1.180 298 F CA -0.613 57.448 58.000 0.100 0.000 1.232 298 F CB 0.290 39.331 39.000 0.069 0.000 1.513 298 F HN 0.363 nan 8.300 nan 0.000 0.540 299 V N -1.070 118.941 119.914 0.161 0.000 3.026 299 V HA -0.173 3.946 4.120 -0.001 0.000 0.265 299 V C 1.967 178.120 176.094 0.098 0.000 1.121 299 V CA 1.843 64.204 62.300 0.101 0.000 1.142 299 V CB -0.438 31.409 31.823 0.039 0.000 0.730 299 V HN 0.644 nan 8.190 nan 0.000 0.503 300 E N 0.722 120.998 120.200 0.128 0.000 2.338 300 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 300 E C -0.261 176.389 176.600 0.084 0.000 1.007 300 E CA 0.785 57.242 56.400 0.096 0.000 0.849 300 E CB -0.368 29.392 29.700 0.100 0.000 0.774 300 E HN 0.671 nan 8.360 nan 0.000 0.506 301 D N 1.339 121.805 120.400 0.111 0.000 2.256 301 D HA 0.233 4.873 4.640 -0.001 0.000 0.246 301 D C 0.036 176.381 176.300 0.074 0.000 1.042 301 D CA -0.660 53.389 54.000 0.083 0.000 0.841 301 D CB 2.316 43.170 40.800 0.090 0.000 1.223 301 D HN 0.014 nan 8.370 nan 0.000 0.470 302 V N -0.333 119.609 119.914 0.047 0.000 3.133 302 V HA 0.274 4.393 4.120 -0.001 0.000 0.305 302 V C 0.662 176.780 176.094 0.040 0.000 1.084 302 V CA -0.455 61.868 62.300 0.038 0.000 1.089 302 V CB 0.775 32.611 31.823 0.023 0.000 1.073 302 V HN 0.604 nan 8.190 nan 0.000 0.477 303 D N -0.934 119.487 120.400 0.035 0.000 2.673 303 D HA -0.174 4.465 4.640 -0.001 0.000 0.186 303 D C 0.666 176.992 176.300 0.042 0.000 1.079 303 D CA 2.102 56.121 54.000 0.030 0.000 1.050 303 D CB -1.520 39.292 40.800 0.019 0.000 1.118 303 D HN 0.911 nan 8.370 nan 0.000 0.426 304 T N 0.832 115.425 114.554 0.066 0.000 2.794 304 T HA 0.560 4.909 4.350 -0.001 0.000 0.296 304 T C 0.520 175.303 174.700 0.138 0.000 0.949 304 T CA 0.189 62.342 62.100 0.090 0.000 1.101 304 T CB 1.530 70.453 68.868 0.092 0.000 0.905 304 T HN 0.324 nan 8.240 nan 0.000 0.516 305 A N 5.577 128.470 122.820 0.121 0.000 2.322 305 A HA 0.632 4.952 4.320 -0.001 0.000 0.269 305 A C -2.069 175.629 177.584 0.191 0.000 1.094 305 A CA -1.471 50.632 52.037 0.110 0.000 0.807 305 A CB -0.236 18.807 19.000 0.072 0.000 1.047 305 A HN 0.549 nan 8.150 nan 0.000 0.487 306 P HA 0.283 nan 4.420 nan 0.000 0.274 306 P C -0.770 176.636 177.300 0.177 0.000 1.231 306 P CA -0.467 62.637 63.100 0.007 0.000 0.790 306 P CB 0.449 31.898 31.700 -0.419 0.000 0.951 307 L N 1.987 123.336 121.223 0.209 0.000 2.315 307 L HA 0.212 4.551 4.340 -0.001 0.000 0.283 307 L C 0.528 177.504 176.870 0.177 0.000 1.089 307 L CA -0.136 54.844 54.840 0.235 0.000 0.833 307 L CB -0.516 41.719 42.059 0.294 0.000 1.170 307 L HN 0.397 nan 8.230 nan 0.000 0.442 308 E N 5.158 125.456 120.200 0.162 0.000 2.331 308 E HA 0.383 4.733 4.350 -0.001 0.000 0.272 308 E C -1.416 175.112 176.600 -0.120 0.000 1.036 308 E CA -0.482 55.875 56.400 -0.071 0.000 0.864 308 E CB 0.742 30.437 29.700 -0.009 0.000 1.035 308 E HN 0.640 nan 8.360 nan 0.000 0.408 309 L N 5.050 126.125 121.223 -0.246 0.000 2.362 309 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 309 L C -0.603 176.107 176.870 -0.266 0.000 1.002 309 L CA -0.979 53.755 54.840 -0.177 0.000 0.818 309 L CB 1.429 43.422 42.059 -0.110 0.000 1.298 309 L HN 0.512 nan 8.230 nan 0.000 0.420 310 L N 1.343 122.448 121.223 -0.197 0.000 2.334 310 L HA 0.512 4.851 4.340 -0.001 0.000 0.273 310 L C -0.851 175.906 176.870 -0.189 0.000 1.013 310 L CA -0.930 53.795 54.840 -0.192 0.000 0.816 310 L CB 1.375 43.391 42.059 -0.071 0.000 1.278 310 L HN 0.315 nan 8.230 nan 0.000 0.431 311 Y N 0.656 120.941 120.300 -0.025 0.000 2.379 311 Y HA 0.160 4.709 4.550 -0.001 0.000 0.337 311 Y C 1.198 177.085 175.900 -0.021 0.000 1.238 311 Y CA -0.054 58.032 58.100 -0.023 0.000 1.405 311 Y CB 0.542 38.981 38.460 -0.035 0.000 1.310 311 Y HN 0.441 nan 8.280 nan 0.000 0.569 312 R N 0.490 121.081 120.500 0.153 0.000 2.373 312 R HA 0.219 4.559 4.340 -0.001 0.000 0.221 312 R C -0.101 176.230 176.300 0.051 0.000 0.893 312 R CA -0.072 56.075 56.100 0.078 0.000 1.049 312 R CB 0.577 30.909 30.300 0.054 0.000 1.119 312 R HN 0.424 nan 8.270 nan 0.000 0.535 313 R N 0.846 121.374 120.500 0.046 0.000 2.803 313 R HA 0.280 4.620 4.340 -0.001 0.000 0.276 313 R C -1.014 175.246 176.300 -0.067 0.000 0.978 313 R CA -0.891 55.199 56.100 -0.017 0.000 0.939 313 R CB 1.260 31.534 30.300 -0.042 0.000 1.179 313 R HN -0.093 nan 8.270 nan 0.000 0.472 314 D N -0.210 120.144 120.400 -0.077 0.000 2.283 314 D HA 0.665 5.305 4.640 -0.001 0.000 0.248 314 D C 0.789 177.011 176.300 -0.130 0.000 1.072 314 D CA 0.507 54.440 54.000 -0.112 0.000 0.929 314 D CB 1.316 42.071 40.800 -0.076 0.000 1.182 314 D HN 0.663 nan 8.370 nan 0.000 0.433 315 G N -0.341 108.363 108.800 -0.161 0.000 2.302 315 G HA2 0.106 4.066 3.960 -0.001 0.000 0.264 315 G HA3 0.106 4.066 3.960 -0.001 0.000 0.264 315 G C -1.501 173.284 174.900 -0.190 0.000 1.335 315 G CA -0.901 44.110 45.100 -0.149 0.000 0.982 315 G HN 0.411 nan 8.290 nan 0.000 0.473 316 I N 0.671 121.141 120.570 -0.168 0.000 2.474 316 I HA 0.415 4.585 4.170 -0.001 0.000 0.294 316 I C 0.546 176.584 176.117 -0.132 0.000 1.005 316 I CA -1.176 60.025 61.300 -0.165 0.000 1.113 316 I CB 2.063 39.978 38.000 -0.142 0.000 1.289 316 I HN 0.335 nan 8.210 nan 0.000 0.436 317 V N 5.528 125.378 119.914 -0.107 0.000 2.475 317 V HA -0.150 3.969 4.120 -0.001 0.000 0.292 317 V C 0.391 176.548 176.094 0.105 0.000 1.003 317 V CA 0.566 62.871 62.300 0.009 0.000 1.120 317 V CB -0.018 31.841 31.823 0.061 0.000 0.937 317 V HN 0.852 nan 8.190 nan 0.000 0.476 318 W N 6.242 127.505 121.300 -0.062 0.000 2.633 318 W HA 0.290 4.950 4.660 -0.001 0.000 0.295 318 W C 0.531 177.183 176.519 0.222 0.000 1.133 318 W CA 0.215 57.567 57.345 0.012 0.000 1.490 318 W CB 0.052 29.494 29.460 -0.029 0.000 1.127 318 W HN 0.351 nan 8.180 nan 0.000 0.538 319 F N 0.720 120.526 119.950 -0.240 0.000 2.458 319 F HA 0.636 5.162 4.527 -0.001 0.000 0.336 319 F C 0.846 176.521 175.800 -0.208 0.000 1.114 319 F CA -1.416 56.330 58.000 -0.423 0.000 0.987 319 F CB 1.122 39.695 39.000 -0.712 0.000 1.130 319 F HN -0.090 nan 8.300 nan 0.000 0.458 320 G N 0.910 109.711 108.800 0.002 0.000 2.569 320 G HA2 0.613 4.573 3.960 -0.001 0.000 0.300 320 G HA3 0.613 4.573 3.960 -0.001 0.000 0.300 320 G C -1.141 173.972 174.900 0.356 0.000 1.269 320 G CA -0.946 44.263 45.100 0.182 0.000 0.959 320 G HN 0.845 nan 8.290 nan 0.000 0.478 321 A N -0.339 122.776 122.820 0.492 0.000 2.598 321 A HA 0.459 4.778 4.320 -0.001 0.000 0.239 321 A C 1.385 179.330 177.584 0.603 0.000 1.032 321 A CA 1.170 53.555 52.037 0.580 0.000 0.760 321 A CB 0.055 19.471 19.000 0.694 0.000 0.946 321 A HN 1.455 nan 8.150 nan 0.000 0.512 322 G N 2.501 111.559 108.800 0.430 0.000 2.548 322 G HA2 0.416 4.375 3.960 -0.001 0.000 0.221 322 G HA3 0.416 4.375 3.960 -0.001 0.000 0.221 322 G C -1.790 173.253 174.900 0.239 0.000 1.796 322 G CA -0.063 45.262 45.100 0.375 0.000 0.889 322 G HN 0.681 nan 8.290 nan 0.000 0.599 323 P HA 0.172 nan 4.420 nan 0.000 0.268 323 P C 0.897 178.269 177.300 0.120 0.000 1.205 323 P CA 0.435 63.583 63.100 0.081 0.000 0.771 323 P CB 1.122 32.847 31.700 0.042 0.000 0.858 324 G N 2.704 111.552 108.800 0.080 0.000 2.418 324 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 324 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 324 G C 0.710 175.680 174.900 0.118 0.000 1.158 324 G CA 0.190 45.346 45.100 0.094 0.000 0.771 324 G HN 0.571 nan 8.290 nan 0.000 0.545 325 R N 0.595 121.142 120.500 0.079 0.000 2.196 325 R HA 0.418 4.758 4.340 -0.001 0.000 0.340 325 R C -0.287 176.058 176.300 0.075 0.000 1.043 325 R CA -0.447 55.698 56.100 0.075 0.000 0.883 325 R CB 0.920 31.248 30.300 0.048 0.000 1.078 325 R HN 0.109 nan 8.270 nan 0.000 0.462 326 V N 1.031 121.000 119.914 0.091 0.000 2.834 326 V HA 0.596 4.715 4.120 -0.001 0.000 0.313 326 V C -0.155 175.969 176.094 0.051 0.000 1.060 326 V CA -0.671 61.668 62.300 0.065 0.000 0.989 326 V CB 1.882 33.739 31.823 0.057 0.000 1.041 326 V HN 0.660 nan 8.190 nan 0.000 0.459 327 T N 2.840 117.414 114.554 0.034 0.000 2.824 327 T HA 0.437 4.787 4.350 -0.001 0.000 0.280 327 T C 0.140 174.859 174.700 0.032 0.000 0.995 327 T CA -0.416 61.705 62.100 0.035 0.000 1.009 327 T CB 0.908 69.790 68.868 0.022 0.000 0.955 327 T HN 0.968 nan 8.240 nan 0.000 0.452 328 R N 1.649 122.175 120.500 0.044 0.000 2.478 328 R HA 0.088 4.427 4.340 -0.001 0.000 0.281 328 R C 1.351 177.664 176.300 0.022 0.000 0.939 328 R CA 1.829 57.952 56.100 0.038 0.000 1.120 328 R CB -0.473 29.855 30.300 0.046 0.000 0.885 328 R HN 1.038 nan 8.270 nan 0.000 0.415 329 G N 2.682 111.490 108.800 0.014 0.000 2.179 329 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 329 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 329 G C -0.375 174.532 174.900 0.011 0.000 0.977 329 G CA 0.317 45.420 45.100 0.006 0.000 0.641 329 G HN 0.707 nan 8.290 nan 0.000 0.533 330 D N 1.090 121.503 120.400 0.021 0.000 2.341 330 D HA 0.585 5.224 4.640 -0.001 0.000 0.245 330 D C 0.832 177.172 176.300 0.065 0.000 1.106 330 D CA 0.777 54.812 54.000 0.058 0.000 0.905 330 D CB 1.267 42.096 40.800 0.050 0.000 1.202 330 D HN 0.671 nan 8.370 nan 0.000 0.426 331 A N 1.173 124.085 122.820 0.153 0.000 2.388 331 A HA 0.343 4.663 4.320 -0.001 0.000 0.257 331 A C 1.099 178.783 177.584 0.167 0.000 1.095 331 A CA -0.476 51.640 52.037 0.131 0.000 0.791 331 A CB 0.494 19.581 19.000 0.144 0.000 1.029 331 A HN 0.462 nan 8.150 nan 0.000 0.489 332 V N -1.384 118.518 119.914 -0.021 0.000 3.605 332 V HA 0.653 4.773 4.120 -0.001 0.000 0.284 332 V C 0.490 176.600 176.094 0.027 0.000 1.386 332 V CA 0.673 62.905 62.300 -0.114 0.000 1.053 332 V CB -0.876 30.422 31.823 -0.875 0.000 0.857 332 V HN 1.789 nan 8.190 nan 0.000 0.436 333 A N -0.297 122.540 122.820 0.029 0.000 2.577 333 A HA 0.769 5.088 4.320 -0.001 0.000 0.297 333 A C -1.326 176.287 177.584 0.047 0.000 1.060 333 A CA -0.328 51.769 52.037 0.100 0.000 0.697 333 A CB 1.926 21.080 19.000 0.256 0.000 1.281 333 A HN 0.538 nan 8.150 nan 0.000 0.402 334 V N 1.909 121.827 119.914 0.008 0.000 2.531 334 V HA 0.543 4.663 4.120 -0.001 0.000 0.301 334 V C -0.369 175.708 176.094 -0.028 0.000 1.034 334 V CA -0.646 61.584 62.300 -0.116 0.000 0.865 334 V CB 1.645 33.338 31.823 -0.216 0.000 0.995 334 V HN 0.775 nan 8.190 nan 0.000 0.424 335 V N 6.199 126.046 119.914 -0.111 0.000 2.427 335 V HA 0.537 4.657 4.120 -0.001 0.000 0.286 335 V C 0.217 176.228 176.094 -0.137 0.000 1.034 335 V CA -0.449 61.792 62.300 -0.097 0.000 0.893 335 V CB 1.420 33.169 31.823 -0.125 0.000 0.982 335 V HN 0.967 nan 8.190 nan 0.000 0.452 336 M N 3.568 123.089 119.600 -0.133 0.000 2.654 336 M HA 0.884 5.363 4.480 -0.001 0.000 0.310 336 M C -0.541 175.665 176.300 -0.158 0.000 1.211 336 M CA -0.465 54.714 55.300 -0.201 0.000 0.947 336 M CB 1.929 34.330 32.600 -0.332 0.000 1.647 336 M HN 0.768 nan 8.290 nan 0.000 0.481 337 E N -0.693 119.428 120.200 -0.131 0.000 2.430 337 E HA 0.374 4.724 4.350 -0.001 0.000 0.279 337 E C -1.735 174.842 176.600 -0.038 0.000 1.003 337 E CA -1.048 55.304 56.400 -0.080 0.000 0.801 337 E CB 1.240 30.896 29.700 -0.073 0.000 1.313 337 E HN 0.641 nan 8.360 nan 0.000 0.459 338 D N 0.874 121.269 120.400 -0.008 0.000 2.472 338 D HA -0.056 4.584 4.640 -0.001 0.000 0.237 338 D C -0.357 175.989 176.300 0.076 0.000 1.141 338 D CA 0.628 54.651 54.000 0.038 0.000 0.875 338 D CB 0.445 41.260 40.800 0.026 0.000 1.192 338 D HN 0.308 nan 8.370 nan 0.000 0.450 339 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 339 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 339 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 339 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 339 Y HN 0.000 nan 8.280 nan 0.000 0.758