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 1ped_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLGIN KLGWIEKERP VAGSYDAIVR PLAVSPCTSD IHTVFEGALG DATA SEQUENCE DRKNMILGHE AVGEVVEVGS EVKDFKPGDR VIVPCTTPDW RSLEVQAGFQ DATA SEQUENCE QHSNGMLAGW KFSNFKDGVF GEYFHVNDAD MNLAILPKDM PLENAVMITD DATA SEQUENCE MMTTGFHGAE LADIQMGSSV VVIGIGAVGL MGIAGAKLRG AGRIIGVGSR DATA SEQUENCE PICVEAAKFY GATDILNYKN GHIVDQVMKL TNGKGVDRVI MAGGGSETLS DATA SEQUENCE QAVSMVKPGG IISNINYHGS GDALLIPRVE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RAEMLRDMVV YNRVDLSKLV THVYHGFDHI EEALLLMKDK PKDLIKAVVI DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.445 176.300 0.241 0.000 1.140 1 M CA 0.000 55.434 55.300 0.223 0.000 0.988 1 M CB 0.000 32.790 32.600 0.317 0.000 1.302 2 K N 0.499 121.070 120.400 0.286 0.000 2.144 2 K HA 0.816 5.135 4.320 -0.001 0.000 0.270 2 K C -0.165 176.755 176.600 0.533 0.000 1.005 2 K CA -0.368 56.147 56.287 0.379 0.000 0.932 2 K CB 1.697 34.407 32.500 0.349 0.000 1.021 2 K HN 0.865 nan 8.250 nan 0.000 0.462 3 G N 1.728 110.868 108.800 0.566 0.000 2.752 3 G HA2 0.290 4.249 3.960 -0.001 0.000 0.298 3 G HA3 0.290 4.249 3.960 -0.001 0.000 0.298 3 G C -1.944 173.045 174.900 0.150 0.000 1.434 3 G CA -0.737 44.621 45.100 0.429 0.000 1.004 3 G HN 0.393 nan 8.290 nan 0.000 0.560 4 F N 2.597 122.263 119.950 -0.473 0.000 2.444 4 F HA 0.660 5.186 4.527 -0.001 0.000 0.360 4 F C 0.525 176.143 175.800 -0.303 0.000 1.106 4 F CA 0.048 57.538 58.000 -0.850 0.000 1.170 4 F CB 0.836 39.035 39.000 -1.335 0.000 1.113 4 F HN 0.701 nan 8.300 nan 0.000 0.521 5 A N 6.563 129.019 122.820 -0.607 0.000 2.486 5 A HA 0.633 4.953 4.320 -0.001 0.000 0.289 5 A C -0.973 176.335 177.584 -0.460 0.000 1.176 5 A CA -1.024 50.790 52.037 -0.371 0.000 0.757 5 A CB 1.403 20.290 19.000 -0.189 0.000 1.337 5 A HN 0.759 nan 8.150 nan 0.000 0.423 6 M N 2.461 121.892 119.600 -0.282 0.000 2.135 6 M HA 0.274 4.753 4.480 -0.001 0.000 0.345 6 M C -0.396 175.772 176.300 -0.219 0.000 1.340 6 M CA -0.276 54.866 55.300 -0.264 0.000 1.162 6 M CB -0.209 32.274 32.600 -0.196 0.000 1.570 6 M HN 0.720 nan 8.290 nan 0.000 0.454 7 L N 4.053 125.138 121.223 -0.231 0.000 2.017 7 L HA 0.153 4.492 4.340 -0.001 0.000 0.208 7 L C 1.239 178.029 176.870 -0.133 0.000 1.073 7 L CA 0.806 55.549 54.840 -0.162 0.000 0.745 7 L CB -0.670 41.300 42.059 -0.148 0.000 0.894 7 L HN 0.838 nan 8.230 nan 0.000 0.432 8 G N -1.306 107.403 108.800 -0.152 0.000 0.000 8 G HA2 0.427 4.387 3.960 -0.001 0.000 0.000 8 G HA3 0.427 4.387 3.960 -0.001 0.000 0.000 8 G C -1.199 173.601 174.900 -0.166 0.000 0.000 8 G CA -0.872 44.151 45.100 -0.129 0.000 0.000 8 G HN -0.082 nan 8.290 nan 0.000 0.000 9 I N 1.815 122.303 120.570 -0.137 0.000 2.742 9 I HA -0.041 4.128 4.170 -0.001 0.000 0.287 9 I C 1.018 177.021 176.117 -0.190 0.000 1.186 9 I CA 0.649 61.855 61.300 -0.157 0.000 1.417 9 I CB 0.054 38.000 38.000 -0.089 0.000 1.377 9 I HN 0.714 nan 8.210 nan 0.000 0.556 10 N N 3.765 122.246 118.700 -0.364 0.000 2.878 10 N HA -0.174 4.566 4.740 -0.001 0.000 0.247 10 N C -0.504 174.832 175.510 -0.290 0.000 1.021 10 N CA 0.855 53.660 53.050 -0.407 0.000 0.873 10 N CB -0.567 37.900 38.487 -0.033 0.000 1.128 10 N HN 0.627 nan 8.380 nan 0.000 0.571 11 K N 1.068 121.291 120.400 -0.296 0.000 2.450 11 K HA 0.540 4.859 4.320 -0.001 0.000 0.257 11 K C -0.385 176.065 176.600 -0.250 0.000 0.953 11 K CA -0.303 55.870 56.287 -0.189 0.000 0.844 11 K CB 1.927 34.349 32.500 -0.130 0.000 1.103 11 K HN 0.025 nan 8.250 nan 0.000 0.429 12 L N 1.385 122.482 121.223 -0.209 0.000 2.330 12 L HA 0.802 5.141 4.340 -0.001 0.000 0.271 12 L C 0.312 176.952 176.870 -0.382 0.000 1.013 12 L CA -0.755 53.872 54.840 -0.356 0.000 0.816 12 L CB 2.083 44.035 42.059 -0.179 0.000 1.287 12 L HN 0.831 nan 8.230 nan 0.000 0.435 13 G N 0.425 108.777 108.800 -0.746 0.000 2.411 13 G HA2 0.295 4.255 3.960 -0.001 0.000 0.295 13 G HA3 0.295 4.255 3.960 -0.001 0.000 0.295 13 G C -2.445 172.156 174.900 -0.498 0.000 1.542 13 G CA -0.819 44.023 45.100 -0.432 0.000 0.814 13 G HN 0.401 nan 8.290 nan 0.000 0.557 14 W N 0.634 121.879 121.300 -0.093 0.000 2.261 14 W HA 0.641 5.300 4.660 -0.001 0.000 0.323 14 W C 0.974 177.481 176.519 -0.020 0.000 1.243 14 W CA -0.121 57.230 57.345 0.010 0.000 1.210 14 W CB 1.069 30.585 29.460 0.093 0.000 1.149 14 W HN 0.578 nan 8.180 nan 0.000 0.562 15 I N -1.219 119.492 120.570 0.235 0.000 3.264 15 I HA 0.530 4.700 4.170 -0.001 0.000 0.315 15 I C -0.450 175.772 176.117 0.175 0.000 1.154 15 I CA -1.398 59.988 61.300 0.144 0.000 0.962 15 I CB 2.263 40.294 38.000 0.052 0.000 1.265 15 I HN 0.089 nan 8.210 nan 0.000 0.463 16 E N 2.773 123.047 120.200 0.122 0.000 2.167 16 E HA 0.341 4.690 4.350 -0.001 0.000 0.247 16 E C -1.001 175.659 176.600 0.101 0.000 0.961 16 E CA -0.351 56.121 56.400 0.120 0.000 0.797 16 E CB 1.314 31.068 29.700 0.091 0.000 1.182 16 E HN 0.429 nan 8.360 nan 0.000 0.437 17 K N 1.523 121.996 120.400 0.122 0.000 2.109 17 K HA 0.152 4.471 4.320 -0.001 0.000 0.243 17 K C -0.073 176.590 176.600 0.106 0.000 1.006 17 K CA -0.604 55.744 56.287 0.102 0.000 0.917 17 K CB 0.711 33.278 32.500 0.112 0.000 1.081 17 K HN 0.183 nan 8.250 nan 0.000 0.468 18 E N 1.046 121.297 120.200 0.084 0.000 2.374 18 E HA 0.146 4.495 4.350 -0.001 0.000 0.260 18 E C -0.699 175.958 176.600 0.095 0.000 1.101 18 E CA -0.338 56.107 56.400 0.075 0.000 0.907 18 E CB 0.585 30.315 29.700 0.049 0.000 1.014 18 E HN 0.326 nan 8.360 nan 0.000 0.427 19 R N 2.312 122.858 120.500 0.076 0.000 2.265 19 R HA 0.224 4.563 4.340 -0.001 0.000 0.314 19 R C -1.921 174.411 176.300 0.055 0.000 1.053 19 R CA -1.957 54.186 56.100 0.072 0.000 0.931 19 R CB 0.477 30.770 30.300 -0.012 0.000 1.024 19 R HN 0.600 nan 8.270 nan 0.000 0.457 20 P HA 0.011 nan 4.420 nan 0.000 0.268 20 P C -0.718 176.641 177.300 0.097 0.000 1.205 20 P CA -0.096 63.072 63.100 0.114 0.000 0.771 20 P CB 0.996 32.823 31.700 0.212 0.000 0.858 21 V N 2.342 122.315 119.914 0.097 0.000 2.532 21 V HA 0.521 4.640 4.120 -0.001 0.000 0.295 21 V C 0.690 176.892 176.094 0.179 0.000 1.041 21 V CA -0.885 61.465 62.300 0.084 0.000 0.926 21 V CB 1.345 33.194 31.823 0.042 0.000 0.992 21 V HN 0.746 nan 8.190 nan 0.000 0.457 22 A N 3.024 125.916 122.820 0.121 0.000 2.328 22 A HA 0.730 5.049 4.320 -0.001 0.000 0.284 22 A C 0.667 178.321 177.584 0.117 0.000 1.160 22 A CA 0.221 52.334 52.037 0.126 0.000 0.818 22 A CB 0.442 19.451 19.000 0.015 0.000 1.087 22 A HN 1.091 nan 8.150 nan 0.000 0.504 23 G N 0.459 109.366 108.800 0.177 0.000 2.563 23 G HA2 0.381 4.340 3.960 -0.001 0.000 0.283 23 G HA3 0.381 4.340 3.960 -0.001 0.000 0.283 23 G C 1.011 175.953 174.900 0.070 0.000 1.309 23 G CA 0.306 45.485 45.100 0.131 0.000 1.022 23 G HN 0.718 nan 8.290 nan 0.000 0.501 24 S N -1.074 114.647 115.700 0.034 0.000 2.402 24 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 24 S C 1.480 175.922 174.600 -0.263 0.000 1.030 24 S CA 1.562 59.681 58.200 -0.134 0.000 1.003 24 S CB -0.322 62.750 63.200 -0.214 0.000 0.813 24 S HN 0.547 nan 8.310 nan 0.000 0.477 25 Y N 0.917 121.246 120.300 0.048 0.000 2.467 25 Y HA 0.299 4.848 4.550 -0.001 0.000 0.250 25 Y C 0.302 176.224 175.900 0.037 0.000 1.155 25 Y CA -0.735 57.395 58.100 0.051 0.000 1.249 25 Y CB 0.315 38.813 38.460 0.063 0.000 1.146 25 Y HN 0.118 nan 8.280 nan 0.000 0.524 26 D N 0.322 120.794 120.400 0.120 0.000 2.437 26 D HA 0.645 5.285 4.640 -0.001 0.000 0.259 26 D C -0.349 175.908 176.300 -0.073 0.000 1.118 26 D CA -0.337 53.653 54.000 -0.016 0.000 1.017 26 D CB 1.641 42.386 40.800 -0.090 0.000 1.120 26 D HN 0.050 nan 8.370 nan 0.000 0.541 27 A N 0.293 123.004 122.820 -0.182 0.000 2.515 27 A HA 0.549 4.868 4.320 -0.001 0.000 0.298 27 A C -1.368 176.109 177.584 -0.178 0.000 1.059 27 A CA -0.643 51.316 52.037 -0.130 0.000 0.698 27 A CB 1.231 20.174 19.000 -0.094 0.000 1.289 27 A HN 0.343 nan 8.150 nan 0.000 0.404 28 I N 2.413 122.912 120.570 -0.119 0.000 2.339 28 I HA 0.452 4.622 4.170 -0.001 0.000 0.290 28 I C -0.316 175.703 176.117 -0.164 0.000 0.994 28 I CA -0.528 60.707 61.300 -0.109 0.000 1.191 28 I CB 0.950 38.907 38.000 -0.071 0.000 1.343 28 I HN 0.316 nan 8.210 nan 0.000 0.458 29 V N 6.995 126.684 119.914 -0.376 0.000 2.628 29 V HA 0.511 4.631 4.120 -0.001 0.000 0.306 29 V C 0.226 175.944 176.094 -0.627 0.000 1.045 29 V CA -0.978 60.996 62.300 -0.544 0.000 0.905 29 V CB 2.632 33.998 31.823 -0.762 0.000 0.997 29 V HN 0.666 nan 8.190 nan 0.000 0.436 30 R N 5.445 125.755 120.500 -0.316 0.000 2.295 30 R HA 0.441 4.780 4.340 -0.001 0.000 0.324 30 R C -2.610 173.590 176.300 -0.167 0.000 0.968 30 R CA -1.928 54.009 56.100 -0.272 0.000 0.837 30 R CB 1.875 32.048 30.300 -0.211 0.000 1.133 30 R HN 0.479 nan 8.270 nan 0.000 0.450 31 P HA -0.009 nan 4.420 nan 0.000 0.268 31 P C -0.105 177.211 177.300 0.027 0.000 1.204 31 P CA 0.133 63.336 63.100 0.172 0.000 0.768 31 P CB 1.091 32.974 31.700 0.305 0.000 0.842 32 L N 1.649 122.907 121.223 0.058 0.000 2.388 32 L HA 0.349 4.688 4.340 -0.001 0.000 0.209 32 L C 1.065 177.958 176.870 0.038 0.000 1.061 32 L CA 0.562 55.416 54.840 0.024 0.000 0.834 32 L CB 0.096 42.170 42.059 0.025 0.000 1.029 32 L HN 0.435 nan 8.230 nan 0.000 0.473 33 A N 0.053 122.910 122.820 0.062 0.000 2.540 33 A HA 0.620 4.939 4.320 -0.001 0.000 0.297 33 A C -1.022 176.608 177.584 0.077 0.000 1.056 33 A CA -0.453 51.614 52.037 0.051 0.000 0.700 33 A CB 1.546 20.555 19.000 0.014 0.000 1.280 33 A HN -0.091 nan 8.150 nan 0.000 0.398 34 V N -1.082 118.889 119.914 0.095 0.000 3.141 34 V HA 1.004 5.123 4.120 -0.001 0.000 0.312 34 V C -0.202 175.953 176.094 0.102 0.000 1.157 34 V CA -0.505 61.876 62.300 0.134 0.000 1.041 34 V CB 1.690 33.696 31.823 0.304 0.000 1.071 34 V HN 1.594 nan 8.190 nan 0.000 0.441 35 S N 2.233 118.015 115.700 0.137 0.000 2.614 35 S HA 0.694 5.164 4.470 -0.001 0.000 0.275 35 S C -3.045 171.646 174.600 0.150 0.000 1.161 35 S CA -1.056 57.191 58.200 0.079 0.000 0.969 35 S CB 2.222 65.425 63.200 0.005 0.000 1.059 35 S HN 0.940 nan 8.310 nan 0.000 0.482 36 P HA 0.309 nan 4.420 nan 0.000 0.272 36 P C -0.566 176.759 177.300 0.041 0.000 1.223 36 P CA -0.351 62.884 63.100 0.225 0.000 0.784 36 P CB 0.668 32.421 31.700 0.087 0.000 0.923 37 C N 1.691 120.994 119.300 0.006 0.000 2.889 37 C HA 0.401 4.860 4.460 -0.001 0.000 0.307 37 C C 2.293 177.261 174.990 -0.037 0.000 1.251 37 C CA 0.266 59.256 59.018 -0.047 0.000 1.593 37 C CB 0.885 28.567 27.740 -0.097 0.000 2.104 37 C HN 0.808 nan 8.230 nan 0.000 0.476 38 T N 0.741 115.234 114.554 -0.101 0.000 2.803 38 T HA -0.158 4.192 4.350 -0.001 0.000 0.269 38 T C 1.575 176.025 174.700 -0.417 0.000 1.052 38 T CA 2.104 64.069 62.100 -0.226 0.000 1.136 38 T CB -0.608 68.106 68.868 -0.257 0.000 0.864 38 T HN 0.950 nan 8.240 nan 0.000 0.467 39 S N 2.062 117.593 115.700 -0.282 0.000 2.382 39 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 39 S C 1.712 176.321 174.600 0.015 0.000 1.027 39 S CA 1.119 59.187 58.200 -0.220 0.000 0.991 39 S CB -0.592 62.458 63.200 -0.251 0.000 0.823 39 S HN 0.459 nan 8.310 nan 0.000 0.469 40 D N 1.851 122.298 120.400 0.078 0.000 2.123 40 D HA -0.049 4.591 4.640 -0.001 0.000 0.196 40 D C 2.001 178.405 176.300 0.173 0.000 0.992 40 D CA 1.003 55.084 54.000 0.134 0.000 0.833 40 D CB -0.227 40.664 40.800 0.151 0.000 0.954 40 D HN 0.343 nan 8.370 nan 0.000 0.455 41 I N 0.892 121.569 120.570 0.178 0.000 2.202 41 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 41 I C 2.258 178.622 176.117 0.411 0.000 1.091 41 I CA 1.295 62.800 61.300 0.341 0.000 1.368 41 I CB -1.468 36.668 38.000 0.226 0.000 1.058 41 I HN 0.196 nan 8.210 nan 0.000 0.410 42 H N 0.182 119.363 119.070 0.185 0.000 2.387 42 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 42 H C 2.226 177.639 175.328 0.141 0.000 1.099 42 H CA 1.593 57.742 56.048 0.167 0.000 1.315 42 H CB 0.057 29.921 29.762 0.170 0.000 1.380 42 H HN 0.313 nan 8.280 nan 0.000 0.513 43 T N 0.314 115.012 114.554 0.240 0.000 2.701 43 T HA -0.117 4.232 4.350 -0.001 0.000 0.263 43 T C 2.330 177.048 174.700 0.029 0.000 1.040 43 T CA 1.248 63.421 62.100 0.121 0.000 1.147 43 T CB -0.321 68.596 68.868 0.082 0.000 0.865 43 T HN 0.073 nan 8.240 nan 0.000 0.426 44 V N 0.620 120.525 119.914 -0.015 0.000 2.239 44 V HA -0.030 4.089 4.120 -0.001 0.000 0.242 44 V C 2.009 177.902 176.094 -0.335 0.000 1.038 44 V CA 1.622 63.764 62.300 -0.264 0.000 1.002 44 V CB -0.742 30.780 31.823 -0.501 0.000 0.641 44 V HN 0.414 nan 8.190 nan 0.000 0.449 45 F N 0.066 120.050 119.950 0.056 0.000 2.710 45 F HA 0.135 4.661 4.527 -0.001 0.000 0.298 45 F C 1.954 177.779 175.800 0.043 0.000 1.137 45 F CA 0.644 58.672 58.000 0.046 0.000 1.444 45 F CB -0.091 38.941 39.000 0.053 0.000 1.111 45 F HN 0.211 nan 8.300 nan 0.000 0.580 46 E N -0.714 119.597 120.200 0.184 0.000 2.630 46 E HA 0.208 4.558 4.350 -0.001 0.000 0.218 46 E C 1.340 177.982 176.600 0.070 0.000 0.977 46 E CA 0.150 56.616 56.400 0.110 0.000 1.038 46 E CB 0.700 30.447 29.700 0.079 0.000 1.051 46 E HN 0.223 nan 8.360 nan 0.000 0.487 47 G N 1.905 110.735 108.800 0.051 0.000 2.379 47 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.297 47 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.297 47 G C 1.064 175.994 174.900 0.051 0.000 1.004 47 G CA 0.484 45.598 45.100 0.025 0.000 0.921 47 G HN 0.423 nan 8.290 nan 0.000 0.511 48 A N -1.408 121.475 122.820 0.105 0.000 2.032 48 A HA 0.187 4.506 4.320 -0.001 0.000 0.221 48 A C 1.909 179.570 177.584 0.127 0.000 1.165 48 A CA 1.847 53.981 52.037 0.161 0.000 0.645 48 A CB -0.030 19.150 19.000 0.300 0.000 0.807 48 A HN 0.928 nan 8.150 nan 0.000 0.453 49 L N -1.538 119.720 121.223 0.058 0.000 3.066 49 L HA 0.451 4.790 4.340 -0.001 0.000 0.265 49 L C 1.016 177.861 176.870 -0.042 0.000 1.232 49 L CA 0.860 55.692 54.840 -0.013 0.000 1.031 49 L CB -0.054 41.951 42.059 -0.090 0.000 1.379 49 L HN 0.608 nan 8.230 nan 0.000 0.563 50 G N 0.177 108.966 108.800 -0.019 0.000 2.693 50 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.226 50 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.226 50 G C -0.263 174.610 174.900 -0.045 0.000 1.354 50 G CA -0.163 44.919 45.100 -0.031 0.000 0.873 50 G HN 0.313 nan 8.290 nan 0.000 0.562 51 D N 0.114 120.485 120.400 -0.048 0.000 2.470 51 D HA 0.500 5.140 4.640 -0.001 0.000 0.226 51 D C 0.845 177.104 176.300 -0.068 0.000 1.196 51 D CA -0.334 53.632 54.000 -0.058 0.000 0.979 51 D CB 0.180 40.951 40.800 -0.049 0.000 1.059 51 D HN 0.477 nan 8.370 nan 0.000 0.515 52 R N 2.647 123.097 120.500 -0.083 0.000 2.347 52 R HA 0.243 4.582 4.340 -0.001 0.000 0.304 52 R C -0.315 175.931 176.300 -0.089 0.000 1.072 52 R CA -0.229 55.816 56.100 -0.092 0.000 0.980 52 R CB 0.531 30.765 30.300 -0.109 0.000 0.986 52 R HN 0.167 nan 8.270 nan 0.000 0.448 53 K N 3.324 123.679 120.400 -0.076 0.000 2.253 53 K HA 0.162 4.481 4.320 -0.001 0.000 0.277 53 K C -0.271 176.288 176.600 -0.068 0.000 1.053 53 K CA -0.179 56.066 56.287 -0.070 0.000 0.892 53 K CB 0.840 33.309 32.500 -0.053 0.000 1.102 53 K HN 0.681 nan 8.250 nan 0.000 0.469 54 N N 1.790 120.441 118.700 -0.082 0.000 2.727 54 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 54 N C -0.352 175.118 175.510 -0.067 0.000 1.048 54 N CA 0.481 53.485 53.050 -0.078 0.000 0.714 54 N CB -0.577 37.881 38.487 -0.048 0.000 0.959 54 N HN 0.574 nan 8.380 nan 0.000 0.544 55 M N 1.363 120.913 119.600 -0.084 0.000 2.108 55 M HA 0.302 4.781 4.480 -0.001 0.000 0.354 55 M C 0.136 176.393 176.300 -0.072 0.000 1.229 55 M CA -0.445 54.814 55.300 -0.069 0.000 1.081 55 M CB 0.666 33.213 32.600 -0.089 0.000 1.606 55 M HN 0.031 nan 8.290 nan 0.000 0.467 56 I N 5.662 126.216 120.570 -0.028 0.000 2.710 56 I HA -0.029 4.141 4.170 -0.001 0.000 0.286 56 I C 0.036 176.127 176.117 -0.043 0.000 1.181 56 I CA 0.006 61.302 61.300 -0.006 0.000 1.430 56 I CB 0.319 38.364 38.000 0.075 0.000 1.367 56 I HN 0.702 nan 8.210 nan 0.000 0.577 57 L N 4.849 126.052 121.223 -0.034 0.000 2.488 57 L HA 0.724 5.064 4.340 -0.001 0.000 0.249 57 L C 0.637 177.064 176.870 -0.737 0.000 1.151 57 L CA -0.533 54.211 54.840 -0.160 0.000 0.806 57 L CB 0.640 42.743 42.059 0.075 0.000 1.261 57 L HN 0.851 nan 8.230 nan 0.000 0.484 58 G N 0.109 108.286 108.800 -1.040 0.000 2.785 58 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.686 58 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.686 58 G C -0.403 174.087 174.900 -0.684 0.000 1.155 58 G CA -0.030 44.110 45.100 -1.600 0.000 0.760 58 G HN 1.141 nan 8.290 nan 0.000 0.624 59 H N -0.348 118.450 119.070 -0.452 0.000 3.394 59 H HA 0.316 4.871 4.556 -0.001 0.000 0.256 59 H C -0.162 175.054 175.328 -0.187 0.000 1.180 59 H CA 0.284 56.211 56.048 -0.200 0.000 1.064 59 H CB 0.766 30.671 29.762 0.238 0.000 1.854 59 H HN 0.540 nan 8.280 nan 0.000 0.731 60 E N 1.616 121.543 120.200 -0.455 0.000 2.186 60 E HA 0.708 5.058 4.350 -0.001 0.000 0.255 60 E C -1.067 175.426 176.600 -0.178 0.000 0.881 60 E CA -0.660 55.593 56.400 -0.246 0.000 0.752 60 E CB 2.144 31.692 29.700 -0.253 0.000 1.176 60 E HN 0.501 nan 8.360 nan 0.000 0.421 61 A N 1.801 124.534 122.820 -0.145 0.000 2.597 61 A HA 0.611 4.931 4.320 -0.001 0.000 0.292 61 A C -1.205 176.395 177.584 0.026 0.000 1.057 61 A CA -0.794 51.202 52.037 -0.068 0.000 0.674 61 A CB 1.275 20.181 19.000 -0.156 0.000 1.278 61 A HN 0.377 nan 8.150 nan 0.000 0.416 62 V N -0.830 119.131 119.914 0.078 0.000 2.680 62 V HA 1.051 5.170 4.120 -0.001 0.000 0.309 62 V C 0.191 176.362 176.094 0.128 0.000 1.052 62 V CA 0.344 62.700 62.300 0.095 0.000 0.908 62 V CB 1.131 32.987 31.823 0.055 0.000 1.001 62 V HN 2.180 nan 8.190 nan 0.000 0.431 63 G N 2.373 111.245 108.800 0.120 0.000 2.815 63 G HA2 0.626 4.585 3.960 -0.001 0.000 0.305 63 G HA3 0.626 4.585 3.960 -0.001 0.000 0.305 63 G C -1.654 173.256 174.900 0.017 0.000 1.277 63 G CA -0.415 44.728 45.100 0.073 0.000 0.795 63 G HN 1.012 nan 8.290 nan 0.000 0.528 64 E N -0.284 119.898 120.200 -0.029 0.000 2.210 64 E HA 0.518 4.867 4.350 -0.001 0.000 0.266 64 E C -0.807 175.764 176.600 -0.048 0.000 0.883 64 E CA -0.644 55.743 56.400 -0.020 0.000 0.761 64 E CB 2.260 31.953 29.700 -0.011 0.000 1.156 64 E HN 0.226 nan 8.360 nan 0.000 0.412 65 V N 5.189 125.090 119.914 -0.022 0.000 2.485 65 V HA -0.015 4.105 4.120 -0.001 0.000 0.287 65 V C 1.003 177.091 176.094 -0.009 0.000 1.022 65 V CA 0.124 62.406 62.300 -0.029 0.000 1.067 65 V CB 0.931 32.765 31.823 0.019 0.000 0.967 65 V HN 0.686 nan 8.190 nan 0.000 0.479 66 V N 3.416 123.320 119.914 -0.016 0.000 2.581 66 V HA 0.167 4.286 4.120 -0.001 0.000 0.240 66 V C 0.792 176.876 176.094 -0.016 0.000 1.054 66 V CA 0.785 63.092 62.300 0.010 0.000 1.076 66 V CB 0.148 32.011 31.823 0.068 0.000 0.748 66 V HN 0.908 nan 8.190 nan 0.000 0.474 67 E N -0.437 119.741 120.200 -0.038 0.000 2.288 67 E HA 0.612 4.961 4.350 -0.001 0.000 0.268 67 E C -1.978 174.604 176.600 -0.030 0.000 0.885 67 E CA -0.285 56.091 56.400 -0.039 0.000 0.767 67 E CB 2.798 32.461 29.700 -0.062 0.000 1.220 67 E HN 0.010 nan 8.360 nan 0.000 0.427 68 V N 2.352 122.256 119.914 -0.017 0.000 2.760 68 V HA 0.517 4.636 4.120 -0.001 0.000 0.309 68 V C 0.300 176.384 176.094 -0.016 0.000 1.077 68 V CA -0.370 61.927 62.300 -0.005 0.000 0.910 68 V CB 1.955 33.793 31.823 0.025 0.000 1.008 68 V HN 0.833 nan 8.190 nan 0.000 0.424 69 G N 1.998 110.785 108.800 -0.021 0.000 2.594 69 G HA2 0.314 4.273 3.960 -0.001 0.000 0.243 69 G HA3 0.314 4.273 3.960 -0.001 0.000 0.243 69 G C 1.200 176.054 174.900 -0.077 0.000 1.229 69 G CA 0.368 45.441 45.100 -0.045 0.000 0.843 69 G HN 1.103 nan 8.290 nan 0.000 0.578 70 S N -0.207 115.435 115.700 -0.098 0.000 2.440 70 S HA -0.109 4.361 4.470 -0.001 0.000 0.238 70 S C 1.361 175.868 174.600 -0.155 0.000 1.010 70 S CA 1.535 59.672 58.200 -0.106 0.000 0.972 70 S CB 0.008 63.152 63.200 -0.093 0.000 0.774 70 S HN 0.582 nan 8.310 nan 0.000 0.501 71 E N 0.804 120.838 120.200 -0.277 0.000 2.472 71 E HA 0.247 4.597 4.350 -0.001 0.000 0.196 71 E C -0.112 176.379 176.600 -0.183 0.000 1.033 71 E CA -0.033 56.147 56.400 -0.367 0.000 0.886 71 E CB 0.347 29.450 29.700 -0.995 0.000 0.944 71 E HN 0.381 nan 8.360 nan 0.000 0.492 72 V N 2.658 122.519 119.914 -0.088 0.000 2.446 72 V HA 0.010 4.129 4.120 -0.001 0.000 0.276 72 V C 1.247 177.361 176.094 0.033 0.000 1.030 72 V CA 0.553 62.879 62.300 0.042 0.000 1.033 72 V CB 0.724 32.596 31.823 0.082 0.000 0.993 72 V HN 0.064 nan 8.190 nan 0.000 0.477 73 K N 1.875 122.300 120.400 0.042 0.000 2.313 73 K HA 0.102 4.421 4.320 -0.001 0.000 0.197 73 K C 0.829 177.398 176.600 -0.053 0.000 1.061 73 K CA 0.218 56.503 56.287 -0.003 0.000 0.980 73 K CB 0.349 32.847 32.500 -0.003 0.000 0.888 73 K HN 0.561 nan 8.250 nan 0.000 0.502 74 D N -0.081 120.265 120.400 -0.089 0.000 2.333 74 D HA 0.058 4.697 4.640 -0.001 0.000 0.208 74 D C -0.291 175.632 176.300 -0.627 0.000 0.984 74 D CA 0.677 54.465 54.000 -0.354 0.000 0.873 74 D CB 0.339 40.865 40.800 -0.455 0.000 0.935 74 D HN -0.009 nan 8.370 nan 0.000 0.521 75 F N 0.905 120.858 119.950 0.006 0.000 2.540 75 F HA 0.335 4.862 4.527 -0.001 0.000 0.317 75 F C 0.434 176.232 175.800 -0.003 0.000 1.104 75 F CA -1.111 56.892 58.000 0.005 0.000 0.913 75 F CB 1.968 40.976 39.000 0.013 0.000 1.170 75 F HN -0.362 nan 8.300 nan 0.000 0.450 76 K N 1.429 121.924 120.400 0.159 0.000 2.444 76 K HA 0.726 5.045 4.320 -0.001 0.000 0.252 76 K C -3.348 173.299 176.600 0.078 0.000 0.993 76 K CA -2.376 53.961 56.287 0.083 0.000 0.847 76 K CB 2.041 34.562 32.500 0.035 0.000 1.340 76 K HN 0.123 nan 8.250 nan 0.000 0.446 77 P HA -0.010 nan 4.420 nan 0.000 0.265 77 P C 0.529 177.849 177.300 0.034 0.000 1.187 77 P CA 1.520 64.639 63.100 0.032 0.000 0.766 77 P CB 0.547 32.256 31.700 0.016 0.000 0.820 78 G N 1.595 110.414 108.800 0.032 0.000 2.258 78 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.233 78 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.233 78 G C -0.088 174.838 174.900 0.042 0.000 1.006 78 G CA -0.301 44.817 45.100 0.030 0.000 0.620 78 G HN 0.517 nan 8.290 nan 0.000 0.511 79 D N 1.529 121.969 120.400 0.068 0.000 2.425 79 D HA 0.426 5.066 4.640 -0.001 0.000 0.247 79 D C 0.972 177.323 176.300 0.086 0.000 1.147 79 D CA 0.225 54.286 54.000 0.101 0.000 0.879 79 D CB 0.471 41.389 40.800 0.196 0.000 1.179 79 D HN 0.417 nan 8.370 nan 0.000 0.456 80 R N 1.200 121.747 120.500 0.078 0.000 2.254 80 R HA 0.463 4.803 4.340 -0.001 0.000 0.318 80 R C -0.244 176.105 176.300 0.081 0.000 1.031 80 R CA -0.705 55.431 56.100 0.061 0.000 0.905 80 R CB 1.007 31.335 30.300 0.047 0.000 1.050 80 R HN 0.253 nan 8.270 nan 0.000 0.456 81 V N 0.489 120.439 119.914 0.060 0.000 2.962 81 V HA 0.599 4.718 4.120 -0.001 0.000 0.313 81 V C -0.142 175.984 176.094 0.054 0.000 1.099 81 V CA -1.157 61.175 62.300 0.052 0.000 0.971 81 V CB 2.056 33.855 31.823 -0.039 0.000 1.028 81 V HN 0.588 nan 8.190 nan 0.000 0.430 82 I N 2.571 123.173 120.570 0.054 0.000 2.331 82 I HA 0.443 4.612 4.170 -0.001 0.000 0.292 82 I C -0.532 175.627 176.117 0.069 0.000 0.998 82 I CA -0.716 60.619 61.300 0.058 0.000 1.267 82 I CB 1.806 39.835 38.000 0.049 0.000 1.386 82 I HN 0.463 nan 8.210 nan 0.000 0.476 83 V N 8.744 128.720 119.914 0.103 0.000 2.311 83 V HA 0.274 4.394 4.120 -0.001 0.000 0.275 83 V C -1.988 174.205 176.094 0.166 0.000 1.022 83 V CA -1.767 60.630 62.300 0.162 0.000 0.830 83 V CB 0.921 32.893 31.823 0.249 0.000 1.012 83 V HN 0.589 nan 8.190 nan 0.000 0.452 84 P HA 0.061 nan 4.420 nan 0.000 0.268 84 P C 1.175 178.615 177.300 0.233 0.000 1.205 84 P CA -0.162 63.027 63.100 0.149 0.000 0.771 84 P CB 1.016 32.792 31.700 0.126 0.000 0.858 85 C N 0.964 120.391 119.300 0.212 0.000 2.422 85 C HA -0.017 4.443 4.460 -0.001 0.000 0.279 85 C C 1.048 176.187 174.990 0.248 0.000 1.305 85 C CA 0.595 59.808 59.018 0.324 0.000 1.757 85 C CB -1.929 25.965 27.740 0.256 0.000 1.962 85 C HN 0.510 nan 8.230 nan 0.000 0.499 86 T N 2.411 117.035 114.554 0.116 0.000 2.753 86 T HA 0.469 4.818 4.350 -0.001 0.000 0.297 86 T C 0.169 174.887 174.700 0.030 0.000 0.981 86 T CA 0.348 62.479 62.100 0.052 0.000 0.956 86 T CB 0.789 69.651 68.868 -0.011 0.000 0.936 86 T HN 0.644 nan 8.240 nan 0.000 0.463 87 T N 2.142 116.666 114.554 -0.050 0.000 3.250 87 T HA 0.452 4.801 4.350 -0.001 0.000 0.391 87 T C -2.917 171.696 174.700 -0.145 0.000 1.502 87 T CA -2.196 59.874 62.100 -0.049 0.000 1.320 87 T CB 0.536 69.333 68.868 -0.117 0.000 1.102 87 T HN 0.149 nan 8.240 nan 0.000 0.610 88 P HA 0.233 nan 4.420 nan 0.000 0.272 88 P C -0.410 176.554 177.300 -0.559 0.000 1.240 88 P CA -0.338 62.437 63.100 -0.542 0.000 0.791 88 P CB 0.508 31.603 31.700 -1.007 0.000 0.978 89 D N 1.093 121.218 120.400 -0.458 0.000 2.479 89 D HA 0.051 4.690 4.640 -0.001 0.000 0.218 89 D C 0.519 176.638 176.300 -0.301 0.000 1.131 89 D CA -0.011 53.825 54.000 -0.273 0.000 0.916 89 D CB 0.010 40.692 40.800 -0.197 0.000 1.022 89 D HN 0.431 nan 8.370 nan 0.000 0.515 90 W N 1.357 122.629 121.300 -0.047 0.000 2.436 90 W HA -0.116 4.544 4.660 -0.001 0.000 0.261 90 W C 1.096 177.590 176.519 -0.042 0.000 1.222 90 W CA 0.011 57.334 57.345 -0.038 0.000 1.191 90 W CB -0.047 29.393 29.460 -0.033 0.000 1.132 90 W HN -0.053 nan 8.180 nan 0.000 0.596 91 R N 1.310 121.856 120.500 0.077 0.000 2.755 91 R HA 0.254 4.593 4.340 -0.001 0.000 0.268 91 R C -0.244 176.051 176.300 -0.008 0.000 1.295 91 R CA -0.027 56.093 56.100 0.033 0.000 1.379 91 R CB 0.292 30.587 30.300 -0.007 0.000 1.170 91 R HN -0.107 nan 8.270 nan 0.000 0.584 92 S N -0.193 115.507 115.700 0.001 0.000 2.565 92 S HA 0.267 4.736 4.470 -0.001 0.000 0.269 92 S C 0.633 175.241 174.600 0.014 0.000 1.153 92 S CA -0.984 57.208 58.200 -0.015 0.000 0.835 92 S CB 1.082 64.249 63.200 -0.054 0.000 1.122 92 S HN 0.342 nan 8.310 nan 0.000 0.462 93 L N 0.710 121.942 121.223 0.015 0.000 2.191 93 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 93 L C 2.298 179.203 176.870 0.059 0.000 1.103 93 L CA 1.420 56.281 54.840 0.035 0.000 0.769 93 L CB -0.660 41.415 42.059 0.027 0.000 0.908 93 L HN 0.729 nan 8.230 nan 0.000 0.438 94 E N -0.185 120.049 120.200 0.056 0.000 2.106 94 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 94 E C 2.256 178.929 176.600 0.121 0.000 0.984 94 E CA 0.868 57.333 56.400 0.109 0.000 0.806 94 E CB -0.299 29.461 29.700 0.100 0.000 0.750 94 E HN 0.173 nan 8.360 nan 0.000 0.458 95 V N 1.066 121.014 119.914 0.056 0.000 2.343 95 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 95 V C 2.108 178.265 176.094 0.106 0.000 1.051 95 V CA 1.831 64.174 62.300 0.071 0.000 1.036 95 V CB -0.486 31.390 31.823 0.088 0.000 0.654 95 V HN 0.308 nan 8.190 nan 0.000 0.451 96 Q N -0.236 119.619 119.800 0.091 0.000 2.224 96 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 96 Q C 2.189 178.239 176.000 0.085 0.000 0.970 96 Q CA 1.497 57.348 55.803 0.081 0.000 0.865 96 Q CB -0.273 28.503 28.738 0.065 0.000 0.922 96 Q HN 0.674 nan 8.270 nan 0.000 0.445 97 A N -0.031 122.860 122.820 0.118 0.000 2.208 97 A HA 0.286 4.605 4.320 -0.001 0.000 0.209 97 A C 1.456 179.124 177.584 0.139 0.000 1.161 97 A CA 0.823 52.961 52.037 0.168 0.000 0.782 97 A CB -0.033 19.114 19.000 0.245 0.000 0.816 97 A HN 0.436 nan 8.150 nan 0.000 0.477 98 G N -2.226 106.596 108.800 0.036 0.000 2.131 98 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.223 98 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.223 98 G C -0.139 174.472 174.900 -0.482 0.000 0.990 98 G CA 0.088 45.073 45.100 -0.191 0.000 0.671 98 G HN 0.430 nan 8.290 nan 0.000 0.521 99 F N 1.188 121.179 119.950 0.069 0.000 2.550 99 F HA 0.363 4.890 4.527 -0.001 0.000 0.348 99 F C 1.555 177.320 175.800 -0.058 0.000 1.219 99 F CA -0.321 57.712 58.000 0.055 0.000 1.203 99 F CB 0.922 40.027 39.000 0.175 0.000 1.436 99 F HN 0.231 nan 8.300 nan 0.000 0.541 100 Q N -0.317 119.449 119.800 -0.056 0.000 2.096 100 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 100 Q C 1.215 177.014 176.000 -0.335 0.000 0.982 100 Q CA 1.862 57.478 55.803 -0.312 0.000 0.850 100 Q CB -0.342 28.128 28.738 -0.446 0.000 0.901 100 Q HN 0.490 nan 8.270 nan 0.000 0.422 101 Q N 0.254 119.873 119.800 -0.302 0.000 2.443 101 Q HA -0.118 4.221 4.340 -0.001 0.000 0.213 101 Q C 0.273 176.000 176.000 -0.455 0.000 0.982 101 Q CA 1.530 57.089 55.803 -0.407 0.000 0.894 101 Q CB -0.069 28.370 28.738 -0.499 0.000 0.947 101 Q HN 0.750 nan 8.270 nan 0.000 0.480 102 H N -1.258 117.821 119.070 0.015 0.000 2.510 102 H HA 0.247 4.802 4.556 -0.001 0.000 0.266 102 H C -0.429 174.875 175.328 -0.040 0.000 1.146 102 H CA -0.293 55.763 56.048 0.013 0.000 0.993 102 H CB 0.545 30.328 29.762 0.035 0.000 1.727 102 H HN 0.060 nan 8.280 nan 0.000 0.590 103 S N 1.524 117.185 115.700 -0.065 0.000 2.506 103 S HA -0.034 4.436 4.470 -0.001 0.000 0.291 103 S C 0.525 175.055 174.600 -0.117 0.000 1.230 103 S CA -0.595 57.531 58.200 -0.123 0.000 1.107 103 S CB -0.028 63.005 63.200 -0.278 0.000 0.942 103 S HN 0.574 nan 8.310 nan 0.000 0.502 104 N N 1.286 119.941 118.700 -0.075 0.000 2.815 104 N HA -0.108 4.631 4.740 -0.001 0.000 0.249 104 N C 0.205 175.668 175.510 -0.079 0.000 1.114 104 N CA 1.384 54.379 53.050 -0.092 0.000 0.717 104 N CB -1.605 36.792 38.487 -0.150 0.000 1.074 104 N HN 1.582 nan 8.380 nan 0.000 0.555 105 G N -0.567 108.226 108.800 -0.011 0.000 2.312 105 G HA2 0.139 4.098 3.960 -0.001 0.000 0.347 105 G HA3 0.139 4.098 3.960 -0.001 0.000 0.347 105 G C -0.572 174.399 174.900 0.118 0.000 1.564 105 G CA -0.374 44.748 45.100 0.036 0.000 0.981 105 G HN 0.233 nan 8.290 nan 0.000 0.678 106 M N 2.160 121.823 119.600 0.105 0.000 2.268 106 M HA 0.439 4.918 4.480 -0.001 0.000 0.349 106 M C 1.235 177.708 176.300 0.288 0.000 1.485 106 M CA 0.333 55.707 55.300 0.124 0.000 1.094 106 M CB -0.407 32.203 32.600 0.016 0.000 1.843 106 M HN 1.072 nan 8.290 nan 0.000 0.460 107 L N 3.500 125.017 121.223 0.490 0.000 4.496 107 L HA -0.309 4.030 4.340 -0.001 0.000 0.419 107 L C 1.252 178.348 176.870 0.376 0.000 1.139 107 L CA 0.407 55.491 54.840 0.407 0.000 0.975 107 L CB -2.173 40.122 42.059 0.393 0.000 2.099 107 L HN 0.919 nan 8.230 nan 0.000 0.818 108 A N 0.042 123.043 122.820 0.301 0.000 2.172 108 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 108 A C 2.093 179.714 177.584 0.061 0.000 1.154 108 A CA 1.698 53.856 52.037 0.202 0.000 0.701 108 A CB -0.442 18.506 19.000 -0.086 0.000 0.789 108 A HN 0.616 nan 8.150 nan 0.000 0.465 109 G N -1.756 107.070 108.800 0.044 0.000 2.448 109 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.218 109 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.218 109 G C 0.443 175.385 174.900 0.070 0.000 1.135 109 G CA 0.396 45.466 45.100 -0.050 0.000 0.784 109 G HN 0.586 nan 8.290 nan 0.000 0.543 110 W N 2.448 123.728 121.300 -0.033 0.000 2.422 110 W HA 0.553 5.212 4.660 -0.001 0.000 0.349 110 W C 0.844 177.378 176.519 0.024 0.000 1.062 110 W CA -1.686 55.617 57.345 -0.069 0.000 1.497 110 W CB 0.456 29.844 29.460 -0.120 0.000 1.407 110 W HN -0.049 nan 8.180 nan 0.000 0.393 111 K N 3.809 124.135 120.400 -0.122 0.000 2.214 111 K HA 0.062 4.381 4.320 -0.001 0.000 0.201 111 K C 0.290 176.702 176.600 -0.314 0.000 1.049 111 K CA 0.186 56.369 56.287 -0.174 0.000 0.978 111 K CB -0.145 32.222 32.500 -0.222 0.000 0.842 111 K HN -0.002 nan 8.250 nan 0.000 0.474 112 F N 2.567 122.452 119.950 -0.108 0.000 2.608 112 F HA -0.051 4.475 4.527 -0.001 0.000 0.380 112 F C 0.970 176.623 175.800 -0.246 0.000 1.083 112 F CA 0.285 58.226 58.000 -0.098 0.000 1.266 112 F CB 0.005 39.019 39.000 0.024 0.000 1.076 112 F HN 0.049 nan 8.300 nan 0.000 0.574 113 S N 1.262 116.942 115.700 -0.034 0.000 3.682 113 S HA -0.265 4.204 4.470 -0.001 0.000 0.354 113 S C 0.634 174.934 174.600 -0.501 0.000 1.034 113 S CA 1.027 59.131 58.200 -0.160 0.000 1.084 113 S CB -1.162 62.048 63.200 0.018 0.000 0.903 113 S HN 0.884 nan 8.310 nan 0.000 0.470 114 N N -0.963 117.377 118.700 -0.600 0.000 2.731 114 N HA 0.254 4.994 4.740 -0.001 0.000 0.362 114 N C 0.473 175.582 175.510 -0.668 0.000 0.685 114 N CA 0.221 52.737 53.050 -0.890 0.000 1.685 114 N CB -0.679 36.871 38.487 -1.563 0.000 1.054 114 N HN 0.143 nan 8.380 nan 0.000 1.731 115 F N 1.782 121.517 119.950 -0.358 0.000 2.569 115 F HA 0.369 4.895 4.527 -0.001 0.000 0.295 115 F C 0.764 176.466 175.800 -0.164 0.000 1.115 115 F CA 0.491 58.355 58.000 -0.228 0.000 1.450 115 F CB 0.198 39.069 39.000 -0.215 0.000 1.107 115 F HN 0.185 nan 8.300 nan 0.000 0.563 116 K N -1.684 118.715 120.400 -0.003 0.000 2.533 116 K HA 0.272 4.592 4.320 -0.001 0.000 0.284 116 K C -1.454 175.176 176.600 0.049 0.000 1.025 116 K CA -1.031 55.272 56.287 0.027 0.000 0.900 116 K CB 0.900 33.432 32.500 0.054 0.000 1.519 116 K HN -0.371 nan 8.250 nan 0.000 0.432 117 D N 0.837 121.291 120.400 0.090 0.000 2.472 117 D HA 0.099 4.738 4.640 -0.001 0.000 0.237 117 D C 0.524 176.922 176.300 0.162 0.000 1.141 117 D CA 0.723 54.785 54.000 0.103 0.000 0.875 117 D CB 0.926 41.804 40.800 0.131 0.000 1.192 117 D HN 0.652 nan 8.370 nan 0.000 0.450 118 G N -0.055 108.770 108.800 0.041 0.000 2.516 118 G HA2 0.253 4.212 3.960 -0.001 0.000 0.276 118 G HA3 0.253 4.212 3.960 -0.001 0.000 0.276 118 G C 1.170 175.907 174.900 -0.272 0.000 1.390 118 G CA -0.085 44.948 45.100 -0.111 0.000 1.050 118 G HN 0.381 nan 8.290 nan 0.000 0.519 119 V N -3.157 116.365 119.914 -0.654 0.000 3.623 119 V HA 0.266 4.385 4.120 -0.001 0.000 0.271 119 V C 0.879 177.001 176.094 0.048 0.000 1.248 119 V CA 0.352 62.233 62.300 -0.698 0.000 1.156 119 V CB -0.779 30.341 31.823 -1.171 0.000 0.870 119 V HN 0.316 nan 8.190 nan 0.000 0.453 120 F N 2.992 122.932 119.950 -0.016 0.000 2.859 120 F HA 0.724 5.251 4.527 -0.001 0.000 0.315 120 F C 1.127 177.086 175.800 0.264 0.000 1.207 120 F CA -0.622 57.430 58.000 0.086 0.000 1.370 120 F CB -0.651 38.320 39.000 -0.049 0.000 1.314 120 F HN 0.332 nan 8.300 nan 0.000 0.555 121 G N -0.671 108.505 108.800 0.625 0.000 2.680 121 G HA2 0.304 4.263 3.960 -0.001 0.000 0.290 121 G HA3 0.304 4.263 3.960 -0.001 0.000 0.290 121 G C 0.489 175.695 174.900 0.509 0.000 1.355 121 G CA -0.538 44.943 45.100 0.635 0.000 0.903 121 G HN 0.150 nan 8.290 nan 0.000 0.474 122 E N -1.057 119.320 120.200 0.295 0.000 2.160 122 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 122 E C -0.447 175.820 176.600 -0.556 0.000 0.991 122 E CA 1.388 57.628 56.400 -0.267 0.000 0.810 122 E CB -0.033 29.543 29.700 -0.207 0.000 0.742 122 E HN 0.473 nan 8.360 nan 0.000 0.466 123 Y N -1.330 119.048 120.300 0.131 0.000 2.571 123 Y HA 0.368 4.917 4.550 -0.001 0.000 0.341 123 Y C -0.583 175.431 175.900 0.190 0.000 1.076 123 Y CA -1.545 56.577 58.100 0.036 0.000 1.029 123 Y CB 1.444 39.904 38.460 -0.001 0.000 1.308 123 Y HN -0.133 nan 8.280 nan 0.000 0.461 124 F N -1.457 118.644 119.950 0.253 0.000 2.626 124 F HA 0.666 5.192 4.527 -0.001 0.000 0.311 124 F C -1.192 174.771 175.800 0.272 0.000 1.088 124 F CA -1.329 56.805 58.000 0.224 0.000 0.949 124 F CB 1.359 40.415 39.000 0.093 0.000 1.322 124 F HN 0.562 nan 8.300 nan 0.000 0.461 125 H N 0.633 119.988 119.070 0.476 0.000 2.473 125 H HA 0.753 5.309 4.556 -0.001 0.000 0.327 125 H C -1.579 174.031 175.328 0.468 0.000 1.105 125 H CA -0.606 55.643 56.048 0.336 0.000 1.280 125 H CB 1.578 31.478 29.762 0.230 0.000 1.450 125 H HN 0.654 nan 8.280 nan 0.000 0.492 126 V N 6.754 126.635 119.914 -0.055 0.000 2.407 126 V HA 0.148 4.267 4.120 -0.001 0.000 0.291 126 V C -0.365 175.634 176.094 -0.158 0.000 1.018 126 V CA -1.152 61.202 62.300 0.091 0.000 0.842 126 V CB 1.202 33.117 31.823 0.154 0.000 0.996 126 V HN 0.947 nan 8.190 nan 0.000 0.426 127 N N 3.326 122.048 118.700 0.037 0.000 2.520 127 N HA 0.080 4.819 4.740 -0.001 0.000 0.273 127 N C 0.002 175.567 175.510 0.092 0.000 1.155 127 N CA -0.202 52.906 53.050 0.097 0.000 0.967 127 N CB 1.135 39.703 38.487 0.136 0.000 1.092 127 N HN 0.704 nan 8.380 nan 0.000 0.457 128 D N 0.447 120.924 120.400 0.130 0.000 2.927 128 D HA -0.202 4.437 4.640 -0.001 0.000 0.236 128 D C 1.102 177.489 176.300 0.145 0.000 1.163 128 D CA 0.718 54.822 54.000 0.174 0.000 0.801 128 D CB -0.788 40.130 40.800 0.196 0.000 0.975 128 D HN 0.732 nan 8.370 nan 0.000 0.413 129 A N 2.075 124.955 122.820 0.099 0.000 1.884 129 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 129 A C 1.897 179.542 177.584 0.102 0.000 1.197 129 A CA 2.177 54.222 52.037 0.014 0.000 0.637 129 A CB -0.254 18.757 19.000 0.018 0.000 0.827 129 A HN 0.483 nan 8.150 nan 0.000 0.450 130 D N -1.120 119.457 120.400 0.295 0.000 2.221 130 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 130 D C 1.696 178.135 176.300 0.231 0.000 0.982 130 D CA 1.097 55.327 54.000 0.384 0.000 0.857 130 D CB -0.121 40.824 40.800 0.243 0.000 0.934 130 D HN 0.357 nan 8.370 nan 0.000 0.475 131 M N -0.762 118.911 119.600 0.122 0.000 2.414 131 M HA 0.106 4.585 4.480 -0.001 0.000 0.251 131 M C 0.498 176.837 176.300 0.065 0.000 1.116 131 M CA 0.393 55.667 55.300 -0.044 0.000 1.056 131 M CB 0.326 32.853 32.600 -0.122 0.000 1.388 131 M HN -0.107 nan 8.290 nan 0.000 0.487 132 N N 0.217 118.998 118.700 0.135 0.000 2.197 132 N HA 0.361 5.101 4.740 -0.001 0.000 0.228 132 N C -0.338 175.191 175.510 0.031 0.000 1.212 132 N CA 0.157 53.300 53.050 0.156 0.000 0.883 132 N CB 1.906 40.511 38.487 0.195 0.000 1.107 132 N HN 0.247 nan 8.380 nan 0.000 0.519 133 L N 0.106 121.257 121.223 -0.121 0.000 2.309 133 L HA 0.870 5.210 4.340 -0.001 0.000 0.261 133 L C -0.598 176.216 176.870 -0.093 0.000 1.021 133 L CA -1.003 53.644 54.840 -0.322 0.000 0.823 133 L CB 2.155 43.612 42.059 -1.004 0.000 1.366 133 L HN -0.137 nan 8.230 nan 0.000 0.423 134 A N 1.508 124.328 122.820 0.000 0.000 2.486 134 A HA 0.663 4.982 4.320 -0.001 0.000 0.300 134 A C -1.006 176.709 177.584 0.220 0.000 1.048 134 A CA -0.541 51.617 52.037 0.203 0.000 0.696 134 A CB 1.384 20.456 19.000 0.120 0.000 1.278 134 A HN 0.424 nan 8.150 nan 0.000 0.405 135 I N 2.156 122.898 120.570 0.286 0.000 2.556 135 I HA 0.073 4.243 4.170 -0.001 0.000 0.284 135 I C 0.103 176.285 176.117 0.109 0.000 1.114 135 I CA -0.159 61.267 61.300 0.210 0.000 1.418 135 I CB 0.780 38.872 38.000 0.154 0.000 1.394 135 I HN 0.637 nan 8.210 nan 0.000 0.552 136 L N 10.404 131.679 121.223 0.086 0.000 2.313 136 L HA 0.436 4.775 4.340 -0.001 0.000 0.282 136 L C -2.272 174.620 176.870 0.036 0.000 1.092 136 L CA -1.326 53.545 54.840 0.052 0.000 0.831 136 L CB 0.400 42.487 42.059 0.047 0.000 1.159 136 L HN 0.322 nan 8.230 nan 0.000 0.442 137 P HA 0.021 nan 4.420 nan 0.000 0.265 137 P C 0.273 177.577 177.300 0.006 0.000 1.193 137 P CA -0.000 63.101 63.100 0.002 0.000 0.765 137 P CB 0.545 32.232 31.700 -0.021 0.000 0.823 138 K N 2.894 123.298 120.400 0.007 0.000 2.107 138 K HA -0.248 4.071 4.320 -0.001 0.000 0.211 138 K C 0.601 177.205 176.600 0.007 0.000 1.049 138 K CA 2.349 58.642 56.287 0.009 0.000 0.927 138 K CB -0.202 32.302 32.500 0.007 0.000 0.714 138 K HN 0.559 nan 8.250 nan 0.000 0.452 139 D N -0.644 119.757 120.400 0.002 0.000 2.358 139 D HA 0.022 4.661 4.640 -0.001 0.000 0.224 139 D C 0.378 176.679 176.300 0.002 0.000 1.123 139 D CA -0.086 53.915 54.000 0.002 0.000 0.833 139 D CB -0.093 40.707 40.800 0.001 0.000 0.946 139 D HN 0.145 nan 8.370 nan 0.000 0.505 140 M N 1.451 121.051 119.600 0.001 0.000 2.120 140 M HA 0.326 4.805 4.480 -0.001 0.000 0.354 140 M C -2.466 173.838 176.300 0.008 0.000 1.287 140 M CA -1.910 53.391 55.300 0.002 0.000 1.103 140 M CB 1.019 33.618 32.600 -0.002 0.000 1.623 140 M HN -0.282 nan 8.290 nan 0.000 0.471 141 P HA -0.001 nan 4.420 nan 0.000 0.263 141 P C 0.438 177.742 177.300 0.007 0.000 1.195 141 P CA 0.095 63.201 63.100 0.009 0.000 0.762 141 P CB 0.461 32.166 31.700 0.008 0.000 0.799 142 L N 2.602 123.830 121.223 0.008 0.000 2.021 142 L HA -0.308 4.031 4.340 -0.001 0.000 0.215 142 L C 1.972 178.840 176.870 -0.003 0.000 1.074 142 L CA 1.859 56.702 54.840 0.005 0.000 0.760 142 L CB -0.820 41.241 42.059 0.004 0.000 0.889 142 L HN 0.394 nan 8.230 nan 0.000 0.433 143 E N 0.315 120.507 120.200 -0.013 0.000 2.097 143 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 143 E C 1.793 178.388 176.600 -0.008 0.000 1.000 143 E CA 1.775 58.164 56.400 -0.018 0.000 0.804 143 E CB -0.492 29.191 29.700 -0.028 0.000 0.740 143 E HN 0.575 nan 8.360 nan 0.000 0.454 144 N N 0.421 119.120 118.700 -0.001 0.000 2.106 144 N HA -0.111 4.628 4.740 -0.001 0.000 0.188 144 N C 1.895 177.403 175.510 -0.003 0.000 1.029 144 N CA 0.815 53.868 53.050 0.005 0.000 0.848 144 N CB -0.220 38.276 38.487 0.014 0.000 1.007 144 N HN 0.187 nan 8.380 nan 0.000 0.423 145 A N 1.132 123.952 122.820 -0.001 0.000 1.908 145 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 145 A C 2.399 179.981 177.584 -0.004 0.000 1.181 145 A CA 1.245 53.282 52.037 -0.000 0.000 0.627 145 A CB -0.808 18.198 19.000 0.010 0.000 0.818 145 A HN 0.112 nan 8.150 nan 0.000 0.445 146 V N 0.008 119.919 119.914 -0.004 0.000 2.490 146 V HA -0.270 3.850 4.120 -0.001 0.000 0.250 146 V C 2.533 178.613 176.094 -0.023 0.000 1.061 146 V CA 1.798 64.093 62.300 -0.009 0.000 1.064 146 V CB -0.723 31.096 31.823 -0.007 0.000 0.670 146 V HN 0.510 nan 8.190 nan 0.000 0.461 147 M N -0.831 118.754 119.600 -0.026 0.000 2.374 147 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 147 M C 2.089 178.347 176.300 -0.070 0.000 1.067 147 M CA 1.604 56.879 55.300 -0.041 0.000 1.103 147 M CB -0.942 31.640 32.600 -0.031 0.000 1.402 147 M HN 0.332 nan 8.290 nan 0.000 0.444 148 I N 0.230 120.761 120.570 -0.065 0.000 2.252 148 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 148 I C 2.519 178.600 176.117 -0.060 0.000 1.102 148 I CA 1.762 63.009 61.300 -0.088 0.000 1.385 148 I CB -0.866 37.100 38.000 -0.057 0.000 1.064 148 I HN 0.369 nan 8.210 nan 0.000 0.414 149 T N -1.895 112.645 114.554 -0.022 0.000 2.721 149 T HA -0.298 4.051 4.350 -0.001 0.000 0.268 149 T C 1.421 176.133 174.700 0.020 0.000 1.038 149 T CA 2.347 64.455 62.100 0.014 0.000 1.145 149 T CB -0.144 68.738 68.868 0.023 0.000 0.858 149 T HN 0.419 nan 8.240 nan 0.000 0.459 150 D N -1.090 119.306 120.400 -0.007 0.000 2.618 150 D HA 0.190 4.830 4.640 -0.001 0.000 0.278 150 D C 1.989 178.266 176.300 -0.040 0.000 1.203 150 D CA 0.024 54.022 54.000 -0.003 0.000 1.073 150 D CB -0.264 40.575 40.800 0.066 0.000 1.632 150 D HN 0.080 nan 8.370 nan 0.000 0.473 151 M N 0.618 120.188 119.600 -0.050 0.000 2.082 151 M HA -0.109 4.371 4.480 -0.001 0.000 0.258 151 M C 2.408 178.643 176.300 -0.108 0.000 1.071 151 M CA 1.490 56.752 55.300 -0.062 0.000 1.103 151 M CB -1.233 31.331 32.600 -0.059 0.000 1.307 151 M HN 0.265 nan 8.290 nan 0.000 0.409 152 M N -0.716 118.766 119.600 -0.196 0.000 2.067 152 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 152 M C 2.317 178.391 176.300 -0.376 0.000 1.069 152 M CA 2.193 57.235 55.300 -0.430 0.000 1.117 152 M CB -0.339 31.947 32.600 -0.524 0.000 1.334 152 M HN 0.358 nan 8.290 nan 0.000 0.407 153 T N -0.393 114.044 114.554 -0.195 0.000 2.788 153 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 153 T C 1.473 176.200 174.700 0.046 0.000 1.044 153 T CA 2.191 64.252 62.100 -0.065 0.000 1.139 153 T CB -0.291 68.549 68.868 -0.047 0.000 0.867 153 T HN 0.551 nan 8.240 nan 0.000 0.454 154 T N 0.307 114.876 114.554 0.025 0.000 2.732 154 T HA 0.097 4.446 4.350 -0.001 0.000 0.261 154 T C 2.060 176.851 174.700 0.152 0.000 1.040 154 T CA 1.195 63.346 62.100 0.085 0.000 1.145 154 T CB -1.029 67.851 68.868 0.020 0.000 0.866 154 T HN 0.503 nan 8.240 nan 0.000 0.427 155 G N 1.007 109.882 108.800 0.125 0.000 2.446 155 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 155 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 155 G C 1.272 176.361 174.900 0.314 0.000 1.168 155 G CA 0.539 45.747 45.100 0.181 0.000 0.771 155 G HN 0.363 nan 8.290 nan 0.000 0.551 156 F N 0.399 120.369 119.950 0.033 0.000 2.171 156 F HA 0.015 4.541 4.527 -0.001 0.000 0.300 156 F C 2.316 178.171 175.800 0.093 0.000 1.090 156 F CA 0.805 58.833 58.000 0.047 0.000 1.293 156 F CB -1.050 37.979 39.000 0.048 0.000 1.013 156 F HN 0.321 nan 8.300 nan 0.000 0.486 157 H N -0.427 118.768 119.070 0.208 0.000 2.421 157 H HA -0.096 4.460 4.556 -0.001 0.000 0.298 157 H C 2.364 177.748 175.328 0.094 0.000 1.087 157 H CA 1.030 57.153 56.048 0.125 0.000 1.330 157 H CB -0.196 29.624 29.762 0.097 0.000 1.388 157 H HN 0.322 nan 8.280 nan 0.000 0.526 158 G N 0.116 108.956 108.800 0.067 0.000 2.418 158 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 158 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 158 G C 1.890 176.771 174.900 -0.032 0.000 1.158 158 G CA 0.760 45.853 45.100 -0.011 0.000 0.771 158 G HN 0.500 nan 8.290 nan 0.000 0.545 159 A N 0.793 123.608 122.820 -0.009 0.000 1.930 159 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 159 A C 2.156 179.710 177.584 -0.049 0.000 1.175 159 A CA 1.858 53.868 52.037 -0.046 0.000 0.627 159 A CB -0.303 18.635 19.000 -0.105 0.000 0.815 159 A HN 0.464 nan 8.150 nan 0.000 0.443 160 E N -0.057 120.123 120.200 -0.033 0.000 2.047 160 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 160 E C 1.903 178.470 176.600 -0.055 0.000 0.987 160 E CA 1.113 57.501 56.400 -0.020 0.000 0.799 160 E CB -0.296 29.436 29.700 0.054 0.000 0.752 160 E HN 0.594 nan 8.360 nan 0.000 0.449 161 L N 0.661 121.799 121.223 -0.142 0.000 2.131 161 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 161 L C 2.468 179.310 176.870 -0.046 0.000 1.092 161 L CA 0.731 55.498 54.840 -0.122 0.000 0.759 161 L CB -0.416 41.517 42.059 -0.209 0.000 0.903 161 L HN 0.151 nan 8.230 nan 0.000 0.435 162 A N -0.875 121.920 122.820 -0.042 0.000 2.172 162 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 162 A C 0.907 178.488 177.584 -0.005 0.000 1.154 162 A CA 0.961 52.989 52.037 -0.015 0.000 0.701 162 A CB -0.443 18.547 19.000 -0.016 0.000 0.789 162 A HN 0.543 nan 8.150 nan 0.000 0.465 163 D N -1.015 119.380 120.400 -0.009 0.000 2.735 163 D HA -0.159 4.480 4.640 -0.001 0.000 0.235 163 D C -0.324 175.974 176.300 -0.003 0.000 1.175 163 D CA 0.505 54.505 54.000 -0.000 0.000 0.683 163 D CB -1.783 39.025 40.800 0.014 0.000 1.008 163 D HN 0.533 nan 8.370 nan 0.000 0.416 164 I N 0.686 121.247 120.570 -0.014 0.000 2.692 164 I HA 0.019 4.188 4.170 -0.001 0.000 0.284 164 I C 1.267 177.375 176.117 -0.016 0.000 1.159 164 I CA 0.199 61.489 61.300 -0.018 0.000 1.423 164 I CB 0.684 38.665 38.000 -0.031 0.000 1.380 164 I HN 0.143 nan 8.210 nan 0.000 0.580 165 Q N 4.324 124.116 119.800 -0.013 0.000 2.241 165 Q HA 0.469 4.808 4.340 -0.001 0.000 0.262 165 Q C -0.569 175.421 176.000 -0.016 0.000 1.014 165 Q CA -0.667 55.129 55.803 -0.012 0.000 0.885 165 Q CB 1.475 30.208 28.738 -0.008 0.000 1.311 165 Q HN 0.399 nan 8.270 nan 0.000 0.461 166 M N 1.891 121.481 119.600 -0.015 0.000 2.513 166 M HA 0.159 4.638 4.480 -0.001 0.000 0.341 166 M C 0.559 176.850 176.300 -0.015 0.000 1.689 166 M CA 1.088 56.378 55.300 -0.017 0.000 1.202 166 M CB -0.910 31.681 32.600 -0.015 0.000 1.996 166 M HN 0.964 nan 8.290 nan 0.000 0.458 167 G N 2.573 111.363 108.800 -0.016 0.000 2.184 167 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 167 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 167 G C 0.241 175.134 174.900 -0.012 0.000 0.995 167 G CA -0.064 45.028 45.100 -0.013 0.000 0.651 167 G HN 0.589 nan 8.290 nan 0.000 0.511 168 S N 1.024 116.717 115.700 -0.012 0.000 2.563 168 S HA 0.473 4.943 4.470 -0.001 0.000 0.284 168 S C 0.878 175.472 174.600 -0.009 0.000 1.331 168 S CA 0.514 58.708 58.200 -0.009 0.000 1.047 168 S CB 1.111 64.306 63.200 -0.009 0.000 0.859 168 S HN 1.455 nan 8.310 nan 0.000 0.514 169 S N 1.629 117.325 115.700 -0.005 0.000 2.525 169 S HA 0.641 5.111 4.470 -0.001 0.000 0.278 169 S C -0.492 174.106 174.600 -0.004 0.000 1.234 169 S CA -0.769 57.428 58.200 -0.005 0.000 1.058 169 S CB 0.764 63.962 63.200 -0.003 0.000 0.983 169 S HN 0.404 nan 8.310 nan 0.000 0.495 170 V N 2.928 122.839 119.914 -0.006 0.000 2.709 170 V HA 0.523 4.642 4.120 -0.001 0.000 0.308 170 V C -0.614 175.478 176.094 -0.004 0.000 1.062 170 V CA -0.790 61.508 62.300 -0.004 0.000 0.901 170 V CB 2.043 33.861 31.823 -0.008 0.000 1.003 170 V HN 0.842 nan 8.190 nan 0.000 0.425 171 V N 4.632 124.545 119.914 -0.002 0.000 2.448 171 V HA 0.485 4.604 4.120 -0.001 0.000 0.295 171 V C -0.388 175.706 176.094 0.000 0.000 1.025 171 V CA -0.541 61.755 62.300 -0.007 0.000 0.859 171 V CB 2.038 33.853 31.823 -0.014 0.000 0.988 171 V HN 0.623 nan 8.190 nan 0.000 0.431 172 V N 6.750 126.666 119.914 0.002 0.000 2.334 172 V HA 0.445 4.564 4.120 -0.001 0.000 0.281 172 V C 0.013 176.115 176.094 0.015 0.000 1.016 172 V CA -0.374 61.935 62.300 0.015 0.000 0.832 172 V CB 1.427 33.264 31.823 0.025 0.000 0.999 172 V HN 0.669 nan 8.190 nan 0.000 0.439 173 I N 4.867 125.452 120.570 0.025 0.000 2.322 173 I HA 0.598 4.768 4.170 -0.001 0.000 0.292 173 I C 0.899 177.054 176.117 0.064 0.000 1.060 173 I CA 0.227 61.550 61.300 0.040 0.000 1.309 173 I CB 0.797 38.834 38.000 0.061 0.000 1.415 173 I HN 0.863 nan 8.210 nan 0.000 0.492 174 G N 6.730 115.574 108.800 0.075 0.000 3.380 174 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.685 174 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.685 174 G C -0.299 174.641 174.900 0.066 0.000 1.136 174 G CA -0.633 44.515 45.100 0.081 0.000 1.011 174 G HN 0.873 nan 8.290 nan 0.000 0.471 175 I N 1.050 121.662 120.570 0.071 0.000 3.801 175 I HA 0.539 4.709 4.170 -0.001 0.000 0.338 175 I C 1.015 177.179 176.117 0.077 0.000 1.513 175 I CA -0.157 61.188 61.300 0.075 0.000 1.197 175 I CB -0.023 38.024 38.000 0.079 0.000 1.300 175 I HN 0.559 nan 8.210 nan 0.000 0.433 176 G N 0.690 109.528 108.800 0.063 0.000 2.535 176 G HA2 0.443 4.402 3.960 -0.001 0.000 0.282 176 G HA3 0.443 4.402 3.960 -0.001 0.000 0.282 176 G C 1.025 175.957 174.900 0.054 0.000 1.350 176 G CA 0.012 45.145 45.100 0.055 0.000 1.039 176 G HN 0.368 nan 8.290 nan 0.000 0.509 177 A N -1.205 121.640 122.820 0.042 0.000 1.884 177 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 177 A C 2.571 180.162 177.584 0.011 0.000 1.197 177 A CA 2.499 54.555 52.037 0.031 0.000 0.637 177 A CB -0.939 18.071 19.000 0.016 0.000 0.827 177 A HN 0.588 nan 8.150 nan 0.000 0.450 178 V N -0.295 119.626 119.914 0.011 0.000 2.343 178 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 178 V C 2.817 178.928 176.094 0.028 0.000 1.051 178 V CA 2.033 64.341 62.300 0.013 0.000 1.036 178 V CB -1.468 30.362 31.823 0.011 0.000 0.654 178 V HN 0.657 nan 8.190 nan 0.000 0.451 179 G N -0.332 108.489 108.800 0.036 0.000 2.422 179 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 179 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 179 G C 1.582 176.511 174.900 0.048 0.000 1.146 179 G CA 0.857 45.985 45.100 0.046 0.000 0.769 179 G HN 0.470 nan 8.290 nan 0.000 0.547 180 L N -0.094 121.158 121.223 0.049 0.000 2.083 180 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 180 L C 2.998 179.798 176.870 -0.116 0.000 1.083 180 L CA 0.678 55.549 54.840 0.052 0.000 0.752 180 L CB -0.304 41.833 42.059 0.130 0.000 0.899 180 L HN 0.150 nan 8.230 nan 0.000 0.433 181 M N -0.508 119.034 119.600 -0.096 0.000 2.319 181 M HA -0.041 4.439 4.480 -0.001 0.000 0.265 181 M C 2.317 178.691 176.300 0.123 0.000 1.068 181 M CA 1.421 56.708 55.300 -0.022 0.000 1.118 181 M CB -1.462 31.135 32.600 -0.003 0.000 1.395 181 M HN 0.284 nan 8.290 nan 0.000 0.435 182 G N 0.262 109.105 108.800 0.071 0.000 2.408 182 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 182 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 182 G C 1.667 176.577 174.900 0.016 0.000 1.150 182 G CA 0.359 45.494 45.100 0.059 0.000 0.776 182 G HN 0.416 nan 8.290 nan 0.000 0.542 183 I N 1.264 121.849 120.570 0.026 0.000 2.202 183 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 183 I C 3.300 179.424 176.117 0.013 0.000 1.091 183 I CA 0.940 62.261 61.300 0.034 0.000 1.368 183 I CB -0.222 37.835 38.000 0.095 0.000 1.058 183 I HN 0.239 nan 8.210 nan 0.000 0.410 184 A N 0.960 123.783 122.820 0.005 0.000 1.902 184 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 184 A C 2.428 179.896 177.584 -0.193 0.000 1.181 184 A CA 2.008 54.045 52.037 0.001 0.000 0.623 184 A CB -1.468 17.526 19.000 -0.009 0.000 0.818 184 A HN 0.468 nan 8.150 nan 0.000 0.443 185 G N -0.637 107.956 108.800 -0.345 0.000 2.418 185 G HA2 0.019 3.978 3.960 -0.001 0.000 0.217 185 G HA3 0.019 3.978 3.960 -0.001 0.000 0.217 185 G C 1.747 176.430 174.900 -0.362 0.000 1.158 185 G CA 1.450 46.100 45.100 -0.750 0.000 0.771 185 G HN 0.804 nan 8.290 nan 0.000 0.545 186 A N 0.794 123.506 122.820 -0.180 0.000 1.883 186 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 186 A C 2.216 179.738 177.584 -0.102 0.000 1.186 186 A CA 2.182 54.154 52.037 -0.108 0.000 0.624 186 A CB -0.457 18.510 19.000 -0.054 0.000 0.822 186 A HN 0.407 nan 8.150 nan 0.000 0.444 187 K N -0.293 120.051 120.400 -0.093 0.000 2.097 187 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 187 K C 1.519 178.063 176.600 -0.094 0.000 1.049 187 K CA 1.246 57.491 56.287 -0.071 0.000 0.933 187 K CB -0.290 32.183 32.500 -0.045 0.000 0.717 187 K HN 0.475 nan 8.250 nan 0.000 0.442 188 L N 0.802 121.932 121.223 -0.155 0.000 2.622 188 L HA -0.009 4.331 4.340 -0.001 0.000 0.233 188 L C 1.543 178.329 176.870 -0.140 0.000 1.156 188 L CA 0.184 54.928 54.840 -0.161 0.000 0.866 188 L CB -0.005 41.897 42.059 -0.262 0.000 0.980 188 L HN 0.068 nan 8.230 nan 0.000 0.448 189 R N -0.238 120.187 120.500 -0.125 0.000 2.472 189 R HA 0.263 4.602 4.340 -0.001 0.000 0.279 189 R C 1.120 177.385 176.300 -0.058 0.000 0.953 189 R CA 0.580 56.626 56.100 -0.089 0.000 1.088 189 R CB 0.652 30.898 30.300 -0.091 0.000 1.197 189 R HN 0.266 nan 8.270 nan 0.000 0.536 190 G N 0.794 109.560 108.800 -0.056 0.000 2.132 190 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.234 190 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.234 190 G C 0.329 175.209 174.900 -0.034 0.000 0.989 190 G CA 0.121 45.197 45.100 -0.039 0.000 0.676 190 G HN 0.519 nan 8.290 nan 0.000 0.522 191 A N -0.129 122.667 122.820 -0.039 0.000 2.483 191 A HA 0.664 4.984 4.320 -0.001 0.000 0.238 191 A C 1.589 179.158 177.584 -0.024 0.000 1.070 191 A CA 1.403 53.422 52.037 -0.030 0.000 0.770 191 A CB 0.393 19.374 19.000 -0.032 0.000 1.008 191 A HN 1.515 nan 8.150 nan 0.000 0.497 192 G N 0.909 109.698 108.800 -0.018 0.000 2.670 192 G HA2 0.157 4.116 3.960 -0.001 0.000 0.219 192 G HA3 0.157 4.116 3.960 -0.001 0.000 0.219 192 G C 0.774 175.666 174.900 -0.014 0.000 1.342 192 G CA 0.072 45.163 45.100 -0.016 0.000 0.902 192 G HN 0.836 nan 8.290 nan 0.000 0.553 193 R N 0.284 120.778 120.500 -0.011 0.000 2.340 193 R HA 0.482 4.822 4.340 -0.001 0.000 0.300 193 R C -0.994 175.301 176.300 -0.008 0.000 1.069 193 R CA -0.154 55.941 56.100 -0.009 0.000 0.984 193 R CB 0.247 30.543 30.300 -0.008 0.000 1.003 193 R HN 0.216 nan 8.270 nan 0.000 0.459 194 I N 6.798 127.365 120.570 -0.006 0.000 2.439 194 I HA 0.279 4.448 4.170 -0.001 0.000 0.283 194 I C -0.444 175.673 176.117 -0.000 0.000 1.023 194 I CA -0.605 60.693 61.300 -0.002 0.000 1.100 194 I CB 1.831 39.833 38.000 0.003 0.000 1.238 194 I HN 0.517 nan 8.210 nan 0.000 0.445 195 I N 5.615 126.182 120.570 -0.005 0.000 2.307 195 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 195 I C 0.806 176.916 176.117 -0.012 0.000 1.021 195 I CA -0.276 61.016 61.300 -0.013 0.000 1.224 195 I CB 1.360 39.346 38.000 -0.025 0.000 1.376 195 I HN 0.597 nan 8.210 nan 0.000 0.470 196 G N 5.632 114.430 108.800 -0.004 0.000 2.356 196 G HA2 0.533 4.493 3.960 -0.001 0.000 0.298 196 G HA3 0.533 4.493 3.960 -0.001 0.000 0.298 196 G C -0.623 174.262 174.900 -0.025 0.000 1.145 196 G CA -0.304 44.799 45.100 0.004 0.000 0.850 196 G HN 0.347 nan 8.290 nan 0.000 0.487 197 V N 1.783 121.677 119.914 -0.034 0.000 2.357 197 V HA 0.881 5.000 4.120 -0.001 0.000 0.284 197 V C 0.669 176.752 176.094 -0.018 0.000 1.018 197 V CA 0.411 62.657 62.300 -0.090 0.000 0.841 197 V CB 0.571 32.292 31.823 -0.171 0.000 0.991 197 V HN 1.295 nan 8.190 nan 0.000 0.437 198 G N 3.026 111.821 108.800 -0.008 0.000 2.328 198 G HA2 0.469 4.428 3.960 -0.001 0.000 0.295 198 G HA3 0.469 4.428 3.960 -0.001 0.000 0.295 198 G C -0.039 174.895 174.900 0.056 0.000 1.413 198 G CA 0.241 45.379 45.100 0.064 0.000 0.817 198 G HN 0.749 nan 8.290 nan 0.000 0.546 199 S N -1.306 114.439 115.700 0.075 0.000 2.663 199 S HA 0.238 4.707 4.470 -0.001 0.000 0.247 199 S C 0.665 175.294 174.600 0.050 0.000 1.074 199 S CA -0.297 57.940 58.200 0.061 0.000 0.955 199 S CB 0.205 63.450 63.200 0.076 0.000 0.901 199 S HN 0.606 nan 8.310 nan 0.000 0.505 200 R N 2.811 123.343 120.500 0.053 0.000 2.513 200 R HA 0.109 4.448 4.340 -0.001 0.000 0.333 200 R C -1.969 174.355 176.300 0.040 0.000 0.925 200 R CA -0.724 55.402 56.100 0.045 0.000 1.072 200 R CB -0.463 29.865 30.300 0.047 0.000 0.914 200 R HN 0.257 nan 8.270 nan 0.000 0.408 201 P HA -0.251 nan 4.420 nan 0.000 0.217 201 P C 1.343 178.657 177.300 0.024 0.000 1.162 201 P CA 1.101 64.216 63.100 0.025 0.000 0.901 201 P CB 0.063 31.774 31.700 0.018 0.000 0.793 202 I N -1.110 119.474 120.570 0.024 0.000 2.286 202 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 202 I C 1.911 178.050 176.117 0.035 0.000 1.115 202 I CA 1.550 62.862 61.300 0.020 0.000 1.392 202 I CB -0.833 37.181 38.000 0.022 0.000 1.065 202 I HN -0.001 nan 8.210 nan 0.000 0.418 203 C N -1.036 118.295 119.300 0.051 0.000 2.457 203 C HA -0.056 4.404 4.460 -0.001 0.000 0.278 203 C C 2.809 177.846 174.990 0.078 0.000 1.309 203 C CA 0.690 59.752 59.018 0.073 0.000 1.735 203 C CB -0.885 26.898 27.740 0.073 0.000 1.992 203 C HN 0.404 nan 8.230 nan 0.000 0.493 204 V N 1.123 121.072 119.914 0.058 0.000 2.295 204 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 204 V C 2.577 178.704 176.094 0.055 0.000 1.049 204 V CA 1.890 64.222 62.300 0.053 0.000 1.024 204 V CB -0.610 31.236 31.823 0.037 0.000 0.648 204 V HN 0.486 nan 8.190 nan 0.000 0.447 205 E N 0.343 120.567 120.200 0.041 0.000 2.077 205 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 205 E C 2.360 178.989 176.600 0.048 0.000 0.989 205 E CA 1.543 57.962 56.400 0.032 0.000 0.800 205 E CB -0.633 29.067 29.700 0.001 0.000 0.746 205 E HN 0.569 nan 8.360 nan 0.000 0.452 206 A N 1.481 124.331 122.820 0.049 0.000 1.902 206 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 206 A C 2.433 180.131 177.584 0.190 0.000 1.181 206 A CA 2.133 54.210 52.037 0.067 0.000 0.623 206 A CB -0.624 18.458 19.000 0.137 0.000 0.818 206 A HN 0.268 nan 8.150 nan 0.000 0.443 207 A N 0.035 122.972 122.820 0.195 0.000 1.883 207 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 207 A C 2.115 179.794 177.584 0.159 0.000 1.186 207 A CA 1.964 54.125 52.037 0.207 0.000 0.624 207 A CB -0.505 18.573 19.000 0.130 0.000 0.822 207 A HN 0.558 nan 8.150 nan 0.000 0.444 208 K N -1.575 118.889 120.400 0.105 0.000 2.057 208 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 208 K C 1.791 178.424 176.600 0.055 0.000 1.049 208 K CA 1.575 57.903 56.287 0.069 0.000 0.931 208 K CB -0.380 32.153 32.500 0.055 0.000 0.714 208 K HN 0.504 nan 8.250 nan 0.000 0.440 209 F N 0.620 120.513 119.950 -0.094 0.000 2.126 209 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 209 F C 1.638 177.328 175.800 -0.183 0.000 1.096 209 F CA 1.458 59.341 58.000 -0.195 0.000 1.255 209 F CB -0.166 38.616 39.000 -0.363 0.000 0.997 209 F HN -0.008 nan 8.300 nan 0.000 0.479 210 Y N 0.066 120.392 120.300 0.043 0.000 2.561 210 Y HA 0.224 4.773 4.550 -0.001 0.000 0.291 210 Y C 2.086 177.938 175.900 -0.081 0.000 1.141 210 Y CA 0.603 58.681 58.100 -0.036 0.000 1.303 210 Y CB -0.165 38.367 38.460 0.120 0.000 1.015 210 Y HN 0.256 nan 8.280 nan 0.000 0.547 211 G N -1.585 107.244 108.800 0.048 0.000 2.613 211 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.199 211 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.199 211 G C 0.162 175.075 174.900 0.021 0.000 0.991 211 G CA -0.447 44.659 45.100 0.011 0.000 0.756 211 G HN 0.440 nan 8.290 nan 0.000 0.515 212 A N 1.390 124.239 122.820 0.049 0.000 2.522 212 A HA 0.545 4.864 4.320 -0.001 0.000 0.256 212 A C 1.639 179.233 177.584 0.017 0.000 1.086 212 A CA 1.616 53.675 52.037 0.036 0.000 0.763 212 A CB 0.145 19.177 19.000 0.053 0.000 1.024 212 A HN 1.271 nan 8.150 nan 0.000 0.502 213 T N -0.324 114.234 114.554 0.007 0.000 3.054 213 T HA 0.176 4.525 4.350 -0.001 0.000 0.259 213 T C 0.048 174.748 174.700 0.001 0.000 1.092 213 T CA 1.104 63.205 62.100 0.000 0.000 1.121 213 T CB -0.256 68.609 68.868 -0.005 0.000 0.912 213 T HN 0.627 nan 8.240 nan 0.000 0.489 214 D N -0.013 120.387 120.400 0.000 0.000 2.756 214 D HA 0.596 5.235 4.640 -0.001 0.000 0.226 214 D C -1.297 175.000 176.300 -0.005 0.000 1.186 214 D CA -0.663 53.334 54.000 -0.005 0.000 0.845 214 D CB 1.788 42.581 40.800 -0.011 0.000 1.610 214 D HN 0.007 nan 8.370 nan 0.000 0.465 215 I N 1.876 122.441 120.570 -0.009 0.000 2.466 215 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 215 I C -0.906 175.192 176.117 -0.032 0.000 1.026 215 I CA -0.475 60.818 61.300 -0.013 0.000 1.078 215 I CB 1.394 39.396 38.000 0.003 0.000 1.249 215 I HN 0.336 nan 8.210 nan 0.000 0.429 216 L N 5.602 126.788 121.223 -0.062 0.000 2.346 216 L HA 0.509 4.848 4.340 -0.001 0.000 0.276 216 L C -0.210 176.585 176.870 -0.126 0.000 1.006 216 L CA -0.622 54.158 54.840 -0.100 0.000 0.817 216 L CB 2.166 44.138 42.059 -0.145 0.000 1.272 216 L HN 0.497 nan 8.230 nan 0.000 0.421 217 N N 0.991 119.632 118.700 -0.097 0.000 2.342 217 N HA 0.218 4.957 4.740 -0.001 0.000 0.293 217 N C 0.283 175.765 175.510 -0.047 0.000 1.026 217 N CA -0.369 52.650 53.050 -0.051 0.000 0.857 217 N CB 1.254 39.747 38.487 0.010 0.000 1.256 217 N HN 0.350 nan 8.380 nan 0.000 0.484 218 Y N 2.357 122.655 120.300 -0.004 0.000 2.207 218 Y HA -0.124 4.426 4.550 -0.001 0.000 0.287 218 Y C 1.770 177.676 175.900 0.009 0.000 1.156 218 Y CA 1.413 59.510 58.100 -0.006 0.000 1.182 218 Y CB 0.078 38.536 38.460 -0.003 0.000 0.979 218 Y HN 0.546 nan 8.280 nan 0.000 0.521 219 K N 0.580 121.084 120.400 0.173 0.000 2.444 219 K HA -0.176 4.144 4.320 -0.001 0.000 0.200 219 K C 0.146 176.790 176.600 0.074 0.000 1.045 219 K CA 1.478 57.828 56.287 0.104 0.000 0.934 219 K CB -0.469 32.077 32.500 0.076 0.000 0.756 219 K HN 0.621 nan 8.250 nan 0.000 0.477 220 N N -0.895 117.844 118.700 0.064 0.000 2.610 220 N HA 0.204 4.944 4.740 -0.001 0.000 0.307 220 N C -0.317 175.220 175.510 0.045 0.000 1.813 220 N CA -0.250 52.827 53.050 0.046 0.000 0.901 220 N CB 1.289 39.793 38.487 0.028 0.000 1.354 220 N HN 0.085 nan 8.380 nan 0.000 0.491 221 G N 0.632 109.474 108.800 0.071 0.000 2.317 221 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.445 221 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.445 221 G C -1.804 173.166 174.900 0.116 0.000 1.486 221 G CA -1.117 44.032 45.100 0.082 0.000 0.991 221 G HN 0.472 nan 8.290 nan 0.000 0.660 222 H N 1.105 120.207 119.070 0.053 0.000 2.899 222 H HA 0.437 4.993 4.556 -0.001 0.000 0.303 222 H C 1.882 177.230 175.328 0.033 0.000 1.042 222 H CA 0.355 56.447 56.048 0.073 0.000 1.479 222 H CB 0.604 30.401 29.762 0.059 0.000 1.493 222 H HN 0.594 nan 8.280 nan 0.000 0.534 223 I N 4.467 124.798 120.570 -0.399 0.000 2.181 223 I HA -0.357 3.812 4.170 -0.001 0.000 0.247 223 I C 1.203 177.175 176.117 -0.242 0.000 1.081 223 I CA 1.543 62.624 61.300 -0.366 0.000 1.340 223 I CB 0.009 37.728 38.000 -0.468 0.000 1.036 223 I HN 0.555 nan 8.210 nan 0.000 0.417 224 V N 0.981 120.735 119.914 -0.266 0.000 2.295 224 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 224 V C 2.140 178.269 176.094 0.058 0.000 1.049 224 V CA 2.263 64.559 62.300 -0.006 0.000 1.024 224 V CB -0.847 31.078 31.823 0.171 0.000 0.648 224 V HN 0.457 nan 8.190 nan 0.000 0.447 225 D N -0.360 120.115 120.400 0.125 0.000 2.117 225 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 225 D C 2.341 178.663 176.300 0.035 0.000 0.987 225 D CA 1.250 55.306 54.000 0.092 0.000 0.829 225 D CB -0.173 40.699 40.800 0.120 0.000 0.961 225 D HN 0.553 nan 8.370 nan 0.000 0.460 226 Q N 0.326 120.129 119.800 0.004 0.000 2.050 226 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 226 Q C 2.499 178.484 176.000 -0.024 0.000 0.980 226 Q CA 0.844 56.635 55.803 -0.020 0.000 0.840 226 Q CB -0.006 28.699 28.738 -0.056 0.000 0.898 226 Q HN 0.150 nan 8.270 nan 0.000 0.424 227 V N 0.662 120.555 119.914 -0.035 0.000 2.343 227 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 227 V C 2.209 178.299 176.094 -0.006 0.000 1.051 227 V CA 1.609 63.893 62.300 -0.027 0.000 1.036 227 V CB -0.411 31.392 31.823 -0.032 0.000 0.654 227 V HN 0.341 nan 8.190 nan 0.000 0.451 228 M N 0.027 119.632 119.600 0.008 0.000 2.086 228 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 228 M C 2.128 178.435 176.300 0.012 0.000 1.067 228 M CA 1.805 57.115 55.300 0.017 0.000 1.116 228 M CB -0.784 31.834 32.600 0.031 0.000 1.348 228 M HN 0.228 nan 8.290 nan 0.000 0.407 229 K N -0.376 120.031 120.400 0.011 0.000 2.032 229 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 229 K C 1.860 178.461 176.600 0.003 0.000 1.048 229 K CA 1.428 57.719 56.287 0.008 0.000 0.927 229 K CB -0.299 32.206 32.500 0.008 0.000 0.712 229 K HN 0.352 nan 8.250 nan 0.000 0.441 230 L N 0.545 121.767 121.223 -0.002 0.000 2.131 230 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 230 L C 2.134 179.002 176.870 -0.003 0.000 1.092 230 L CA 1.727 56.564 54.840 -0.005 0.000 0.759 230 L CB -0.537 41.515 42.059 -0.011 0.000 0.903 230 L HN 0.429 nan 8.230 nan 0.000 0.435 231 T N -4.505 110.049 114.554 -0.001 0.000 3.163 231 T HA 0.088 4.438 4.350 -0.001 0.000 0.252 231 T C 0.765 175.467 174.700 0.004 0.000 1.056 231 T CA 0.076 62.177 62.100 0.001 0.000 0.947 231 T CB -0.362 68.507 68.868 0.003 0.000 1.016 231 T HN 0.351 nan 8.240 nan 0.000 0.554 232 N N 0.880 119.583 118.700 0.005 0.000 2.738 232 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 232 N C 1.075 176.590 175.510 0.008 0.000 1.047 232 N CA 1.154 54.207 53.050 0.006 0.000 0.707 232 N CB -1.500 36.990 38.487 0.004 0.000 0.937 232 N HN 0.934 nan 8.380 nan 0.000 0.545 233 G N -0.804 108.003 108.800 0.011 0.000 2.196 233 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.268 233 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.268 233 G C 0.975 175.884 174.900 0.015 0.000 0.975 233 G CA 1.057 46.166 45.100 0.015 0.000 0.648 233 G HN 0.629 nan 8.290 nan 0.000 0.538 234 K N 0.115 120.522 120.400 0.011 0.000 2.243 234 K HA 0.409 4.729 4.320 -0.001 0.000 0.201 234 K C 1.702 178.311 176.600 0.014 0.000 1.051 234 K CA 0.672 56.966 56.287 0.011 0.000 0.970 234 K CB 0.016 32.520 32.500 0.007 0.000 0.755 234 K HN 1.476 nan 8.250 nan 0.000 0.465 235 G N 0.894 109.703 108.800 0.015 0.000 2.698 235 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.225 235 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.225 235 G C -0.536 174.372 174.900 0.013 0.000 1.345 235 G CA -0.468 44.642 45.100 0.018 0.000 0.871 235 G HN 0.290 nan 8.290 nan 0.000 0.540 236 V N -3.079 116.845 119.914 0.015 0.000 2.960 236 V HA 0.792 4.912 4.120 -0.001 0.000 0.315 236 V C 0.874 176.978 176.094 0.017 0.000 1.087 236 V CA 0.259 62.566 62.300 0.011 0.000 0.982 236 V CB 1.982 33.809 31.823 0.007 0.000 1.039 236 V HN 0.717 nan 8.190 nan 0.000 0.437 237 D N 1.012 121.420 120.400 0.012 0.000 2.123 237 D HA 0.024 4.664 4.640 -0.001 0.000 0.200 237 D C 0.546 176.859 176.300 0.020 0.000 0.976 237 D CA 1.390 55.399 54.000 0.015 0.000 0.831 237 D CB 0.239 41.043 40.800 0.007 0.000 0.974 237 D HN 0.469 nan 8.370 nan 0.000 0.469 238 R N -0.157 120.352 120.500 0.015 0.000 2.837 238 R HA 0.624 4.963 4.340 -0.001 0.000 0.271 238 R C -0.854 175.455 176.300 0.015 0.000 0.993 238 R CA -0.842 55.268 56.100 0.017 0.000 0.931 238 R CB 2.453 32.758 30.300 0.008 0.000 1.206 238 R HN -0.222 nan 8.270 nan 0.000 0.474 239 V N 2.960 122.885 119.914 0.019 0.000 2.668 239 V HA 0.486 4.605 4.120 -0.001 0.000 0.304 239 V C -0.274 175.832 176.094 0.020 0.000 1.071 239 V CA -0.676 61.636 62.300 0.019 0.000 0.894 239 V CB 2.324 34.161 31.823 0.024 0.000 1.008 239 V HN 0.567 nan 8.190 nan 0.000 0.425 240 I N 5.148 125.729 120.570 0.019 0.000 2.330 240 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 240 I C -0.122 176.016 176.117 0.035 0.000 1.001 240 I CA -0.332 60.983 61.300 0.024 0.000 1.193 240 I CB 1.625 39.636 38.000 0.019 0.000 1.345 240 I HN 0.492 nan 8.210 nan 0.000 0.461 241 M N 5.799 125.427 119.600 0.046 0.000 2.201 241 M HA 0.310 4.789 4.480 -0.001 0.000 0.345 241 M C 0.768 177.098 176.300 0.051 0.000 1.352 241 M CA 0.021 55.357 55.300 0.061 0.000 1.218 241 M CB 1.223 33.878 32.600 0.092 0.000 1.512 241 M HN 0.775 nan 8.290 nan 0.000 0.447 242 A N 2.761 125.606 122.820 0.042 0.000 2.167 242 A HA 0.621 4.940 4.320 -0.001 0.000 0.208 242 A C 0.876 178.469 177.584 0.015 0.000 1.198 242 A CA 0.471 52.527 52.037 0.031 0.000 0.863 242 A CB 0.459 19.482 19.000 0.038 0.000 0.904 242 A HN 0.777 nan 8.150 nan 0.000 0.484 243 G N -2.696 106.119 108.800 0.025 0.000 2.660 243 G HA2 0.638 4.597 3.960 -0.001 0.000 0.290 243 G HA3 0.638 4.597 3.960 -0.001 0.000 0.290 243 G C -0.181 174.741 174.900 0.037 0.000 1.432 243 G CA -0.104 45.007 45.100 0.019 0.000 0.807 243 G HN 1.655 nan 8.290 nan 0.000 0.485 244 G N -1.648 107.165 108.800 0.021 0.000 2.479 244 G HA2 0.498 4.457 3.960 -0.001 0.000 0.686 244 G HA3 0.498 4.457 3.960 -0.001 0.000 0.686 244 G C 0.369 175.279 174.900 0.017 0.000 1.295 244 G CA 0.043 45.158 45.100 0.024 0.000 0.922 244 G HN 1.863 nan 8.290 nan 0.000 0.582 245 G N -1.052 107.759 108.800 0.018 0.000 2.621 245 G HA2 0.540 4.500 3.960 -0.001 0.000 0.271 245 G HA3 0.540 4.500 3.960 -0.001 0.000 0.271 245 G C 1.438 176.415 174.900 0.128 0.000 1.236 245 G CA 0.940 46.070 45.100 0.050 0.000 0.958 245 G HN 1.519 nan 8.290 nan 0.000 0.512 246 S N 0.226 116.002 115.700 0.128 0.000 2.419 246 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 246 S C 2.224 176.831 174.600 0.012 0.000 1.019 246 S CA 1.553 59.785 58.200 0.053 0.000 0.982 246 S CB -0.171 63.005 63.200 -0.041 0.000 0.789 246 S HN 0.815 nan 8.310 nan 0.000 0.490 247 E N 2.068 122.283 120.200 0.024 0.000 2.333 247 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 247 E C 1.696 178.329 176.600 0.055 0.000 1.007 247 E CA 1.584 58.001 56.400 0.028 0.000 0.845 247 E CB -1.208 28.511 29.700 0.032 0.000 0.766 247 E HN 0.682 nan 8.360 nan 0.000 0.507 248 T N -0.370 114.231 114.554 0.078 0.000 2.881 248 T HA -0.151 4.199 4.350 -0.001 0.000 0.270 248 T C 1.951 176.689 174.700 0.064 0.000 1.068 248 T CA 1.100 63.260 62.100 0.099 0.000 1.131 248 T CB -0.422 68.524 68.868 0.130 0.000 0.871 248 T HN 0.149 nan 8.240 nan 0.000 0.479 249 L N 1.601 122.840 121.223 0.028 0.000 2.017 249 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 249 L C 2.757 179.609 176.870 -0.031 0.000 1.073 249 L CA 2.080 56.903 54.840 -0.029 0.000 0.745 249 L CB -1.310 40.683 42.059 -0.111 0.000 0.894 249 L HN 0.363 nan 8.230 nan 0.000 0.432 250 S N -1.183 114.507 115.700 -0.016 0.000 2.359 250 S HA -0.253 4.217 4.470 -0.001 0.000 0.224 250 S C 1.930 176.561 174.600 0.051 0.000 1.035 250 S CA 1.656 59.860 58.200 0.006 0.000 1.018 250 S CB -0.233 62.982 63.200 0.025 0.000 0.876 250 S HN 0.694 nan 8.310 nan 0.000 0.448 251 Q N 0.389 120.232 119.800 0.072 0.000 2.084 251 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 251 Q C 2.548 178.577 176.000 0.049 0.000 0.978 251 Q CA 1.414 57.263 55.803 0.077 0.000 0.844 251 Q CB -0.409 28.363 28.738 0.056 0.000 0.898 251 Q HN 0.679 nan 8.270 nan 0.000 0.426 252 A N 0.691 123.534 122.820 0.038 0.000 1.877 252 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 252 A C 2.391 180.000 177.584 0.041 0.000 1.186 252 A CA 1.521 53.577 52.037 0.032 0.000 0.620 252 A CB -0.836 18.180 19.000 0.025 0.000 0.822 252 A HN 0.210 nan 8.150 nan 0.000 0.443 253 V N 0.158 120.093 119.914 0.035 0.000 2.343 253 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 253 V C 2.740 178.892 176.094 0.097 0.000 1.051 253 V CA 2.352 64.693 62.300 0.068 0.000 1.036 253 V CB -0.851 30.986 31.823 0.024 0.000 0.654 253 V HN 0.563 nan 8.190 nan 0.000 0.451 254 S N 0.652 116.403 115.700 0.084 0.000 2.402 254 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 254 S C 1.858 176.504 174.600 0.078 0.000 1.021 254 S CA 2.010 60.266 58.200 0.092 0.000 0.974 254 S CB -0.282 62.984 63.200 0.111 0.000 0.800 254 S HN 0.802 nan 8.310 nan 0.000 0.484 255 M N -0.082 119.554 119.600 0.061 0.000 2.510 255 M HA 0.334 4.813 4.480 -0.001 0.000 0.256 255 M C 0.622 176.948 176.300 0.042 0.000 1.132 255 M CA 0.269 55.595 55.300 0.043 0.000 1.105 255 M CB -0.018 32.594 32.600 0.020 0.000 1.375 255 M HN 0.002 nan 8.290 nan 0.000 0.477 256 V N 3.081 123.027 119.914 0.055 0.000 2.649 256 V HA 0.227 4.347 4.120 -0.001 0.000 0.292 256 V C 0.013 176.144 176.094 0.062 0.000 1.055 256 V CA -0.564 61.769 62.300 0.056 0.000 1.023 256 V CB 1.106 32.969 31.823 0.067 0.000 0.992 256 V HN 0.385 nan 8.190 nan 0.000 0.480 257 K N 7.338 127.768 120.400 0.048 0.000 2.319 257 K HA 0.279 4.598 4.320 -0.001 0.000 0.265 257 K C -2.370 174.264 176.600 0.056 0.000 1.000 257 K CA -1.222 55.090 56.287 0.043 0.000 0.943 257 K CB 0.203 32.719 32.500 0.027 0.000 0.950 257 K HN 0.538 nan 8.250 nan 0.000 0.485 258 P HA -0.035 nan 4.420 nan 0.000 0.271 258 P C 0.405 177.734 177.300 0.048 0.000 1.226 258 P CA 0.490 63.624 63.100 0.057 0.000 0.765 258 P CB 0.780 32.502 31.700 0.035 0.000 0.835 259 G N 1.985 110.837 108.800 0.087 0.000 2.195 259 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.224 259 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.224 259 G C 0.492 175.432 174.900 0.067 0.000 0.990 259 G CA -0.161 44.978 45.100 0.066 0.000 0.639 259 G HN 0.863 nan 8.290 nan 0.000 0.514 260 G N -0.563 108.281 108.800 0.073 0.000 2.563 260 G HA2 0.639 4.598 3.960 -0.001 0.000 0.283 260 G HA3 0.639 4.598 3.960 -0.001 0.000 0.283 260 G C -0.178 174.771 174.900 0.081 0.000 1.309 260 G CA -0.454 44.685 45.100 0.064 0.000 1.022 260 G HN 0.731 nan 8.290 nan 0.000 0.501 261 I N -0.372 120.236 120.570 0.064 0.000 2.545 261 I HA 0.354 4.523 4.170 -0.001 0.000 0.292 261 I C -0.745 175.404 176.117 0.052 0.000 1.040 261 I CA -0.530 60.809 61.300 0.065 0.000 1.068 261 I CB 2.446 40.476 38.000 0.049 0.000 1.251 261 I HN 0.172 nan 8.210 nan 0.000 0.424 262 I N 4.113 124.716 120.570 0.055 0.000 2.362 262 I HA 0.264 4.433 4.170 -0.001 0.000 0.289 262 I C -0.036 176.098 176.117 0.028 0.000 0.994 262 I CA -0.228 61.094 61.300 0.038 0.000 1.158 262 I CB 1.812 39.831 38.000 0.032 0.000 1.315 262 I HN 0.455 nan 8.210 nan 0.000 0.451 263 S N 5.437 121.149 115.700 0.021 0.000 2.474 263 S HA 0.368 4.838 4.470 -0.001 0.000 0.321 263 S C -0.585 174.032 174.600 0.028 0.000 1.080 263 S CA -0.624 57.583 58.200 0.011 0.000 1.106 263 S CB 0.580 63.774 63.200 -0.011 0.000 0.984 263 S HN 0.638 nan 8.310 nan 0.000 0.464 264 N N 4.045 122.770 118.700 0.042 0.000 2.425 264 N HA 0.461 5.200 4.740 -0.001 0.000 0.268 264 N C 0.312 175.874 175.510 0.086 0.000 0.991 264 N CA -0.570 52.526 53.050 0.077 0.000 0.931 264 N CB 0.679 39.230 38.487 0.106 0.000 1.130 264 N HN 0.700 nan 8.380 nan 0.000 0.493 265 I N -0.748 119.871 120.570 0.081 0.000 3.966 265 I HA 0.428 4.597 4.170 -0.001 0.000 0.324 265 I C -0.231 175.923 176.117 0.062 0.000 1.517 265 I CA -0.598 60.755 61.300 0.088 0.000 1.117 265 I CB 0.001 38.053 38.000 0.086 0.000 1.190 265 I HN 0.274 nan 8.210 nan 0.000 0.466 266 N N 2.214 120.934 118.700 0.033 0.000 2.439 266 N HA 0.087 4.827 4.740 -0.001 0.000 0.249 266 N C -1.069 174.370 175.510 -0.118 0.000 1.003 266 N CA -0.401 52.596 53.050 -0.088 0.000 0.942 266 N CB 0.489 38.838 38.487 -0.230 0.000 1.115 266 N HN 0.337 nan 8.380 nan 0.000 0.505 267 Y N 4.380 124.606 120.300 -0.123 0.000 2.680 267 Y HA 0.107 4.656 4.550 -0.001 0.000 0.356 267 Y C -0.223 175.647 175.900 -0.050 0.000 1.122 267 Y CA -0.177 57.898 58.100 -0.041 0.000 1.509 267 Y CB -0.405 38.026 38.460 -0.049 0.000 1.245 267 Y HN 0.533 nan 8.280 nan 0.000 0.513 268 H N 3.433 122.349 119.070 -0.257 0.000 2.848 268 H HA 0.424 4.979 4.556 -0.001 0.000 0.317 268 H C 0.507 175.647 175.328 -0.314 0.000 1.046 268 H CA 0.578 56.504 56.048 -0.204 0.000 1.470 268 H CB 1.015 30.677 29.762 -0.167 0.000 1.483 268 H HN 0.806 nan 8.280 nan 0.000 0.548 269 G N 1.422 110.174 108.800 -0.081 0.000 3.594 269 G HA2 0.441 4.400 3.960 -0.001 0.000 0.295 269 G HA3 0.441 4.400 3.960 -0.001 0.000 0.295 269 G C -0.148 174.686 174.900 -0.110 0.000 1.576 269 G CA 0.175 45.224 45.100 -0.084 0.000 0.661 269 G HN 0.746 nan 8.290 nan 0.000 0.452 270 S N -0.258 115.403 115.700 -0.065 0.000 6.644 270 S HA 0.415 4.884 4.470 -0.001 0.000 0.093 270 S C 1.051 175.629 174.600 -0.036 0.000 1.396 270 S CA 0.367 58.533 58.200 -0.057 0.000 1.109 270 S CB -0.194 62.967 63.200 -0.066 0.000 1.676 270 S HN 1.442 nan 8.310 nan 0.000 0.577 271 G N 1.581 110.365 108.800 -0.027 0.000 2.343 271 G HA2 0.433 4.392 3.960 -0.001 0.000 0.254 271 G HA3 0.433 4.392 3.960 -0.001 0.000 0.254 271 G C -0.757 174.118 174.900 -0.043 0.000 1.277 271 G CA -0.063 45.019 45.100 -0.030 0.000 0.909 271 G HN 0.525 nan 8.290 nan 0.000 0.502 272 D N 0.559 120.931 120.400 -0.046 0.000 2.413 272 D HA 0.411 5.051 4.640 -0.001 0.000 0.237 272 D C 0.713 176.970 176.300 -0.072 0.000 1.171 272 D CA 0.745 54.711 54.000 -0.057 0.000 0.839 272 D CB 0.440 41.213 40.800 -0.044 0.000 0.950 272 D HN 0.562 nan 8.370 nan 0.000 0.499 273 A N 0.534 123.303 122.820 -0.084 0.000 2.485 273 A HA 0.462 4.782 4.320 -0.001 0.000 0.285 273 A C -1.401 176.108 177.584 -0.125 0.000 1.045 273 A CA -0.736 51.242 52.037 -0.099 0.000 0.792 273 A CB 0.497 19.452 19.000 -0.074 0.000 1.307 273 A HN 0.077 nan 8.150 nan 0.000 0.406 274 L N 2.399 123.517 121.223 -0.175 0.000 2.292 274 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 274 L C -0.369 176.399 176.870 -0.171 0.000 1.065 274 L CA -0.053 54.659 54.840 -0.212 0.000 0.806 274 L CB 1.052 42.915 42.059 -0.327 0.000 1.175 274 L HN 0.630 nan 8.230 nan 0.000 0.431 275 L N 4.492 125.630 121.223 -0.141 0.000 2.325 275 L HA 0.533 4.872 4.340 -0.001 0.000 0.278 275 L C -0.314 176.464 176.870 -0.153 0.000 1.023 275 L CA -0.048 54.716 54.840 -0.128 0.000 0.811 275 L CB 1.520 43.531 42.059 -0.081 0.000 1.249 275 L HN 0.397 nan 8.230 nan 0.000 0.431 276 I N 4.756 125.211 120.570 -0.192 0.000 2.321 276 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 276 I C -1.901 174.153 176.117 -0.106 0.000 0.998 276 I CA -1.743 59.402 61.300 -0.258 0.000 1.227 276 I CB 1.498 39.168 38.000 -0.550 0.000 1.368 276 I HN 0.417 nan 8.210 nan 0.000 0.466 277 P HA 0.107 nan 4.420 nan 0.000 0.269 277 P C 0.520 177.891 177.300 0.119 0.000 1.263 277 P CA -0.161 62.961 63.100 0.037 0.000 0.813 277 P CB 0.909 32.638 31.700 0.047 0.000 0.868 278 R N 2.883 123.456 120.500 0.122 0.000 2.143 278 R HA -0.171 4.169 4.340 -0.001 0.000 0.239 278 R C 1.618 178.019 176.300 0.169 0.000 1.126 278 R CA 2.348 58.557 56.100 0.181 0.000 0.927 278 R CB -0.801 29.568 30.300 0.116 0.000 0.860 278 R HN 0.215 nan 8.270 nan 0.000 0.433 279 V N 1.007 120.984 119.914 0.105 0.000 2.282 279 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 279 V C 2.150 178.303 176.094 0.098 0.000 1.057 279 V CA 2.298 64.646 62.300 0.080 0.000 1.032 279 V CB -0.612 31.243 31.823 0.053 0.000 0.645 279 V HN 0.394 nan 8.190 nan 0.000 0.447 280 E N -1.260 119.011 120.200 0.120 0.000 2.204 280 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 280 E C 1.629 178.354 176.600 0.209 0.000 0.989 280 E CA 0.862 57.342 56.400 0.133 0.000 0.824 280 E CB -0.305 29.466 29.700 0.118 0.000 0.756 280 E HN 0.775 nan 8.360 nan 0.000 0.477 281 W N 0.850 122.158 121.300 0.013 0.000 3.377 281 W HA 0.233 4.892 4.660 -0.001 0.000 0.277 281 W C 0.833 177.358 176.519 0.010 0.000 1.311 281 W CA 0.714 58.065 57.345 0.010 0.000 1.703 281 W CB -0.281 29.180 29.460 0.002 0.000 1.095 281 W HN 0.141 nan 8.180 nan 0.000 0.715 282 G N 0.745 109.572 108.800 0.044 0.000 2.249 282 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.273 282 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.273 282 G C 0.802 175.627 174.900 -0.125 0.000 1.036 282 G CA 0.009 45.072 45.100 -0.061 0.000 0.824 282 G HN 0.608 nan 8.290 nan 0.000 0.504 283 C N -2.540 116.735 119.300 -0.042 0.000 4.358 283 C HA 0.018 4.478 4.460 -0.001 0.000 0.287 283 C C 2.421 177.284 174.990 -0.212 0.000 1.414 283 C CA 1.406 60.399 59.018 -0.040 0.000 1.949 283 C CB -1.711 26.005 27.740 -0.041 0.000 1.274 283 C HN 2.767 nan 8.230 nan 0.000 0.793 284 G N -1.402 107.031 108.800 -0.612 0.000 2.132 284 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.234 284 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.234 284 G C 0.152 174.510 174.900 -0.903 0.000 0.989 284 G CA 0.519 44.801 45.100 -1.363 0.000 0.676 284 G HN 0.598 nan 8.290 nan 0.000 0.522 285 M N -0.575 118.662 119.600 -0.606 0.000 2.340 285 M HA 0.442 4.922 4.480 -0.001 0.000 0.345 285 M C 1.924 178.069 176.300 -0.258 0.000 1.008 285 M CA 0.540 55.611 55.300 -0.383 0.000 0.987 285 M CB 0.424 32.895 32.600 -0.215 0.000 1.598 285 M HN 0.604 nan 8.290 nan 0.000 0.569 286 A N -0.781 121.854 122.820 -0.308 0.000 2.238 286 A HA 0.029 4.348 4.320 -0.001 0.000 0.208 286 A C 0.344 177.954 177.584 0.043 0.000 1.177 286 A CA 0.525 52.505 52.037 -0.096 0.000 0.804 286 A CB -0.879 18.077 19.000 -0.074 0.000 0.823 286 A HN 0.707 nan 8.150 nan 0.000 0.482 287 H N -1.476 117.497 119.070 -0.162 0.000 2.899 287 H HA -0.134 4.422 4.556 -0.001 0.000 0.282 287 H C -0.265 175.073 175.328 0.018 0.000 1.198 287 H CA 1.310 57.319 56.048 -0.065 0.000 1.140 287 H CB -1.647 28.091 29.762 -0.039 0.000 1.317 287 H HN 0.577 nan 8.280 nan 0.000 0.375 288 K N 1.447 121.932 120.400 0.142 0.000 2.231 288 K HA 0.191 4.511 4.320 -0.001 0.000 0.275 288 K C 0.065 176.871 176.600 0.343 0.000 1.105 288 K CA -0.150 56.294 56.287 0.262 0.000 0.931 288 K CB 0.851 33.571 32.500 0.368 0.000 1.296 288 K HN 0.117 nan 8.250 nan 0.000 0.446 289 T N 3.408 118.090 114.554 0.215 0.000 2.901 289 T HA 0.215 4.564 4.350 -0.001 0.000 0.301 289 T C 0.466 175.252 174.700 0.143 0.000 1.012 289 T CA 0.031 62.239 62.100 0.181 0.000 1.135 289 T CB 0.432 69.374 68.868 0.124 0.000 0.936 289 T HN 0.337 nan 8.240 nan 0.000 0.539 290 I N 3.539 124.177 120.570 0.115 0.000 2.410 290 I HA 0.407 4.577 4.170 -0.001 0.000 0.286 290 I C 0.203 176.341 176.117 0.035 0.000 1.009 290 I CA -0.734 60.591 61.300 0.041 0.000 1.111 290 I CB 1.384 39.361 38.000 -0.039 0.000 1.262 290 I HN 0.388 nan 8.210 nan 0.000 0.443 291 K N 3.941 124.360 120.400 0.032 0.000 2.350 291 K HA 0.907 5.227 4.320 -0.001 0.000 0.241 291 K C -0.414 176.206 176.600 0.034 0.000 0.994 291 K CA -1.020 55.289 56.287 0.037 0.000 0.839 291 K CB 2.748 35.270 32.500 0.037 0.000 1.244 291 K HN 0.770 nan 8.250 nan 0.000 0.443 292 G N -0.330 108.503 108.800 0.056 0.000 2.716 292 G HA2 0.568 4.528 3.960 -0.001 0.000 0.299 292 G HA3 0.568 4.528 3.960 -0.001 0.000 0.299 292 G C -1.332 173.653 174.900 0.142 0.000 1.450 292 G CA -0.485 44.663 45.100 0.080 0.000 0.968 292 G HN 0.741 nan 8.290 nan 0.000 0.566 293 G N -0.067 108.851 108.800 0.198 0.000 2.616 293 G HA2 0.611 4.570 3.960 -0.001 0.000 0.294 293 G HA3 0.611 4.570 3.960 -0.001 0.000 0.294 293 G C -1.221 173.863 174.900 0.308 0.000 1.489 293 G CA -0.764 44.519 45.100 0.305 0.000 0.836 293 G HN 1.272 nan 8.290 nan 0.000 0.527 294 L N 1.604 122.956 121.223 0.215 0.000 2.506 294 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 294 L C 1.483 178.314 176.870 -0.065 0.000 1.228 294 L CA -0.651 54.226 54.840 0.061 0.000 0.850 294 L CB 0.237 42.304 42.059 0.014 0.000 1.110 294 L HN 0.910 nan 8.230 nan 0.000 0.496 295 C N 3.909 123.140 119.300 -0.115 0.000 2.657 295 C HA 0.404 4.864 4.460 -0.001 0.000 0.420 295 C C -2.049 172.775 174.990 -0.277 0.000 1.323 295 C CA -1.508 57.378 59.018 -0.220 0.000 1.894 295 C CB -0.533 27.144 27.740 -0.106 0.000 2.681 295 C HN 0.730 nan 8.230 nan 0.000 0.613 296 P HA 0.478 nan 4.420 nan 0.000 0.271 296 P C 0.469 177.735 177.300 -0.057 0.000 1.218 296 P CA 0.715 63.700 63.100 -0.192 0.000 0.780 296 P CB 0.701 32.310 31.700 -0.151 0.000 0.901 297 G N -0.040 108.772 108.800 0.019 0.000 3.257 297 G HA2 0.704 4.663 3.960 -0.001 0.000 0.205 297 G HA3 0.704 4.663 3.960 -0.001 0.000 0.205 297 G C -0.268 174.774 174.900 0.236 0.000 1.234 297 G CA -0.588 44.567 45.100 0.091 0.000 0.918 297 G HN 0.798 nan 8.290 nan 0.000 0.602 298 G N -1.314 107.666 108.800 0.300 0.000 2.781 298 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.683 298 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.683 298 G C 0.756 175.768 174.900 0.186 0.000 1.390 298 G CA 0.633 45.993 45.100 0.433 0.000 0.850 298 G HN 0.870 nan 8.290 nan 0.000 0.557 299 R N -0.047 120.504 120.500 0.085 0.000 2.070 299 R HA -0.044 4.295 4.340 -0.001 0.000 0.233 299 R C 2.776 179.095 176.300 0.031 0.000 1.137 299 R CA 2.235 58.367 56.100 0.052 0.000 0.945 299 R CB -0.378 29.945 30.300 0.039 0.000 0.845 299 R HN 0.724 nan 8.270 nan 0.000 0.430 300 L N 1.250 122.454 121.223 -0.032 0.000 2.012 300 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 300 L C 2.525 179.415 176.870 0.033 0.000 1.073 300 L CA 1.990 56.821 54.840 -0.015 0.000 0.748 300 L CB -0.651 41.370 42.059 -0.063 0.000 0.891 300 L HN 0.143 nan 8.230 nan 0.000 0.431 301 R N 0.147 120.681 120.500 0.057 0.000 2.080 301 R HA -0.110 4.229 4.340 -0.001 0.000 0.236 301 R C 2.169 178.504 176.300 0.059 0.000 1.137 301 R CA 1.993 58.134 56.100 0.068 0.000 0.943 301 R CB -1.147 29.202 30.300 0.082 0.000 0.846 301 R HN 0.477 nan 8.270 nan 0.000 0.431 302 A N 0.590 123.447 122.820 0.062 0.000 1.908 302 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 302 A C 2.060 179.674 177.584 0.050 0.000 1.181 302 A CA 1.865 53.933 52.037 0.053 0.000 0.627 302 A CB -0.576 18.464 19.000 0.066 0.000 0.818 302 A HN 0.587 nan 8.150 nan 0.000 0.445 303 E N -0.780 119.455 120.200 0.059 0.000 2.072 303 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 303 E C 2.118 178.753 176.600 0.060 0.000 0.985 303 E CA 1.389 57.824 56.400 0.058 0.000 0.801 303 E CB -0.264 29.472 29.700 0.059 0.000 0.750 303 E HN 0.668 nan 8.360 nan 0.000 0.452 304 M N 0.448 120.087 119.600 0.065 0.000 2.132 304 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 304 M C 2.298 178.655 176.300 0.094 0.000 1.065 304 M CA 1.310 56.661 55.300 0.085 0.000 1.122 304 M CB -0.182 32.469 32.600 0.085 0.000 1.365 304 M HN 0.118 nan 8.290 nan 0.000 0.411 305 L N -0.704 120.559 121.223 0.067 0.000 2.056 305 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 305 L C 2.706 179.590 176.870 0.024 0.000 1.078 305 L CA 1.206 56.068 54.840 0.036 0.000 0.749 305 L CB -0.787 41.248 42.059 -0.039 0.000 0.901 305 L HN 0.339 nan 8.230 nan 0.000 0.433 306 R N 0.550 121.061 120.500 0.018 0.000 2.083 306 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 306 R C 1.803 178.097 176.300 -0.010 0.000 1.137 306 R CA 2.226 58.327 56.100 0.003 0.000 0.951 306 R CB -0.264 30.043 30.300 0.011 0.000 0.851 306 R HN 0.324 nan 8.270 nan 0.000 0.434 307 D N 0.309 120.721 120.400 0.019 0.000 2.144 307 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 307 D C 1.980 178.333 176.300 0.088 0.000 0.984 307 D CA 1.369 55.374 54.000 0.008 0.000 0.834 307 D CB -0.175 40.715 40.800 0.151 0.000 0.955 307 D HN 0.365 nan 8.370 nan 0.000 0.465 308 M N 0.041 119.730 119.600 0.149 0.000 2.159 308 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 308 M C 2.213 178.598 176.300 0.141 0.000 1.063 308 M CA 0.847 56.268 55.300 0.201 0.000 1.110 308 M CB -0.037 32.696 32.600 0.221 0.000 1.374 308 M HN -0.081 nan 8.290 nan 0.000 0.411 309 V N -0.452 119.501 119.914 0.064 0.000 2.358 309 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 309 V C 2.343 178.434 176.094 -0.006 0.000 1.047 309 V CA 1.400 63.724 62.300 0.040 0.000 1.035 309 V CB -0.652 31.176 31.823 0.008 0.000 0.658 309 V HN 0.258 nan 8.190 nan 0.000 0.452 310 V N -1.054 118.794 119.914 -0.110 0.000 2.332 310 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 310 V C 1.995 177.934 176.094 -0.259 0.000 1.055 310 V CA 1.887 64.036 62.300 -0.252 0.000 1.038 310 V CB -0.768 30.775 31.823 -0.468 0.000 0.651 310 V HN 0.597 nan 8.190 nan 0.000 0.450 311 Y N 0.219 120.550 120.300 0.051 0.000 2.470 311 Y HA 0.219 4.769 4.550 -0.001 0.000 0.302 311 Y C 1.173 177.106 175.900 0.056 0.000 1.194 311 Y CA -0.622 57.507 58.100 0.049 0.000 1.271 311 Y CB -1.672 36.815 38.460 0.046 0.000 1.092 311 Y HN 0.454 nan 8.280 nan 0.000 0.513 312 N N -0.458 118.333 118.700 0.151 0.000 2.721 312 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 312 N C 0.799 176.398 175.510 0.148 0.000 1.072 312 N CA 0.213 53.343 53.050 0.134 0.000 0.710 312 N CB -0.340 38.216 38.487 0.116 0.000 0.993 312 N HN 0.174 nan 8.380 nan 0.000 0.547 313 R N -0.077 120.526 120.500 0.172 0.000 2.189 313 R HA 0.186 4.525 4.340 -0.001 0.000 0.218 313 R C 0.650 177.061 176.300 0.185 0.000 1.074 313 R CA 0.597 56.796 56.100 0.165 0.000 0.991 313 R CB 0.115 30.527 30.300 0.186 0.000 0.883 313 R HN 0.312 nan 8.270 nan 0.000 0.457 314 V N 0.793 120.835 119.914 0.214 0.000 2.969 314 V HA 0.231 4.351 4.120 -0.001 0.000 0.304 314 V C -1.949 174.308 176.094 0.270 0.000 1.192 314 V CA -1.078 61.387 62.300 0.275 0.000 0.962 314 V CB 2.665 34.693 31.823 0.342 0.000 1.045 314 V HN -0.026 nan 8.190 nan 0.000 0.428 315 D N 4.948 125.584 120.400 0.392 0.000 2.473 315 D HA 0.357 4.996 4.640 -0.001 0.000 0.226 315 D C 0.949 177.489 176.300 0.399 0.000 1.089 315 D CA -0.193 54.019 54.000 0.353 0.000 0.883 315 D CB 1.147 42.191 40.800 0.406 0.000 1.029 315 D HN 0.534 nan 8.370 nan 0.000 0.517 316 L N 2.351 123.715 121.223 0.234 0.000 2.465 316 L HA -0.079 4.260 4.340 -0.001 0.000 0.224 316 L C 2.324 179.279 176.870 0.142 0.000 1.145 316 L CA 0.539 55.488 54.840 0.182 0.000 0.834 316 L CB -0.435 41.663 42.059 0.065 0.000 0.944 316 L HN 0.361 nan 8.230 nan 0.000 0.451 317 S N -0.045 115.712 115.700 0.095 0.000 2.383 317 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 317 S C 1.892 176.485 174.600 -0.013 0.000 1.030 317 S CA 0.950 59.161 58.200 0.018 0.000 1.002 317 S CB -0.243 62.945 63.200 -0.020 0.000 0.829 317 S HN 0.242 nan 8.310 nan 0.000 0.467 318 K N 1.374 121.758 120.400 -0.026 0.000 2.360 318 K HA 0.225 4.544 4.320 -0.001 0.000 0.201 318 K C 1.720 178.356 176.600 0.060 0.000 1.046 318 K CA 0.705 56.929 56.287 -0.104 0.000 0.945 318 K CB -0.587 31.681 32.500 -0.386 0.000 0.750 318 K HN 0.472 nan 8.250 nan 0.000 0.464 319 L N -0.220 121.088 121.223 0.141 0.000 2.270 319 L HA 0.023 4.363 4.340 -0.001 0.000 0.210 319 L C 0.133 177.037 176.870 0.055 0.000 1.104 319 L CA 0.099 55.010 54.840 0.119 0.000 0.804 319 L CB 0.107 42.225 42.059 0.099 0.000 0.937 319 L HN -0.177 nan 8.230 nan 0.000 0.450 320 V N 0.574 120.503 119.914 0.025 0.000 2.389 320 V HA 0.050 4.170 4.120 -0.001 0.000 0.264 320 V C 1.272 177.352 176.094 -0.023 0.000 1.049 320 V CA 0.372 62.674 62.300 0.002 0.000 0.932 320 V CB 0.722 32.534 31.823 -0.018 0.000 1.011 320 V HN 0.368 nan 8.190 nan 0.000 0.475 321 T N 0.619 115.181 114.554 0.013 0.000 3.023 321 T HA 0.166 4.515 4.350 -0.001 0.000 0.249 321 T C 0.455 175.013 174.700 -0.238 0.000 1.050 321 T CA 0.320 62.387 62.100 -0.055 0.000 1.088 321 T CB 0.040 68.946 68.868 0.063 0.000 0.946 321 T HN 0.614 nan 8.240 nan 0.000 0.480 322 H N 0.023 118.996 119.070 -0.161 0.000 2.589 322 H HA 0.734 5.289 4.556 -0.001 0.000 0.351 322 H C -1.344 173.756 175.328 -0.380 0.000 1.074 322 H CA -0.723 55.139 56.048 -0.310 0.000 1.203 322 H CB 2.098 31.675 29.762 -0.308 0.000 1.558 322 H HN 0.033 nan 8.280 nan 0.000 0.522 323 V N 4.313 123.983 119.914 -0.407 0.000 2.525 323 V HA 0.308 4.428 4.120 -0.001 0.000 0.299 323 V C -1.092 174.722 176.094 -0.466 0.000 1.034 323 V CA -0.824 61.273 62.300 -0.338 0.000 0.863 323 V CB 0.665 32.377 31.823 -0.186 0.000 0.999 323 V HN 0.648 nan 8.190 nan 0.000 0.423 324 Y N 2.408 122.603 120.300 -0.174 0.000 2.487 324 Y HA 0.684 5.233 4.550 -0.001 0.000 0.337 324 Y C 0.064 175.809 175.900 -0.259 0.000 1.076 324 Y CA -0.827 57.120 58.100 -0.255 0.000 1.115 324 Y CB 1.701 39.954 38.460 -0.345 0.000 1.235 324 Y HN 0.629 nan 8.280 nan 0.000 0.468 325 H N 0.212 119.325 119.070 0.072 0.000 2.505 325 H HA 0.636 5.192 4.556 -0.001 0.000 0.338 325 H C -0.200 175.311 175.328 0.306 0.000 1.057 325 H CA -0.489 55.646 56.048 0.145 0.000 1.202 325 H CB 1.588 31.399 29.762 0.082 0.000 1.466 325 H HN 0.866 nan 8.280 nan 0.000 0.499 326 G N 2.232 111.235 108.800 0.337 0.000 3.363 326 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.685 326 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.685 326 G C 0.094 175.166 174.900 0.286 0.000 1.199 326 G CA -0.689 44.584 45.100 0.289 0.000 0.946 326 G HN 0.489 nan 8.290 nan 0.000 0.558 327 F N 1.606 121.579 119.950 0.039 0.000 2.111 327 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 327 F C 2.315 178.152 175.800 0.062 0.000 1.088 327 F CA 2.560 60.590 58.000 0.050 0.000 1.243 327 F CB 0.032 39.045 39.000 0.023 0.000 0.996 327 F HN 0.581 nan 8.300 nan 0.000 0.483 328 D N -1.294 119.069 120.400 -0.062 0.000 2.228 328 D HA -0.224 4.415 4.640 -0.001 0.000 0.203 328 D C 1.795 177.966 176.300 -0.214 0.000 0.988 328 D CA 1.593 55.456 54.000 -0.229 0.000 0.864 328 D CB -0.684 39.902 40.800 -0.357 0.000 0.928 328 D HN 0.513 nan 8.370 nan 0.000 0.469 329 H N 0.043 119.029 119.070 -0.140 0.000 2.561 329 H HA 0.087 4.642 4.556 -0.001 0.000 0.278 329 H C 2.138 177.193 175.328 -0.455 0.000 1.014 329 H CA -0.068 55.791 56.048 -0.314 0.000 1.211 329 H CB 0.049 29.626 29.762 -0.309 0.000 1.365 329 H HN 0.156 nan 8.280 nan 0.000 0.594 330 I N 0.552 120.890 120.570 -0.386 0.000 2.151 330 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 330 I C 2.549 178.121 176.117 -0.908 0.000 1.080 330 I CA 1.666 62.516 61.300 -0.749 0.000 1.339 330 I CB -0.248 37.083 38.000 -1.116 0.000 1.039 330 I HN 0.431 nan 8.210 nan 0.000 0.409 331 E N 1.165 120.757 120.200 -1.012 0.000 2.038 331 E HA -0.320 4.029 4.350 -0.001 0.000 0.195 331 E C 2.149 178.516 176.600 -0.389 0.000 1.000 331 E CA 1.845 57.731 56.400 -0.856 0.000 0.803 331 E CB -0.124 29.308 29.700 -0.447 0.000 0.750 331 E HN 0.442 nan 8.360 nan 0.000 0.448 332 E N -0.267 119.734 120.200 -0.332 0.000 2.085 332 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 332 E C 1.937 178.365 176.600 -0.286 0.000 0.994 332 E CA 1.117 57.353 56.400 -0.274 0.000 0.801 332 E CB -0.194 29.310 29.700 -0.327 0.000 0.743 332 E HN 0.369 nan 8.360 nan 0.000 0.453 333 A N 0.885 123.481 122.820 -0.373 0.000 1.902 333 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 333 A C 2.111 179.609 177.584 -0.144 0.000 1.181 333 A CA 1.222 53.140 52.037 -0.199 0.000 0.623 333 A CB -0.595 18.312 19.000 -0.156 0.000 0.818 333 A HN 0.372 nan 8.150 nan 0.000 0.443 334 L N -0.178 120.928 121.223 -0.195 0.000 2.056 334 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 334 L C 2.271 179.132 176.870 -0.016 0.000 1.078 334 L CA 1.520 56.323 54.840 -0.063 0.000 0.749 334 L CB -0.502 41.550 42.059 -0.012 0.000 0.901 334 L HN 0.407 nan 8.230 nan 0.000 0.433 335 L N -1.485 119.712 121.223 -0.044 0.000 2.083 335 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 335 L C 2.461 179.287 176.870 -0.073 0.000 1.083 335 L CA 0.801 55.617 54.840 -0.040 0.000 0.752 335 L CB -0.676 41.362 42.059 -0.034 0.000 0.899 335 L HN 0.312 nan 8.230 nan 0.000 0.433 336 L N -0.576 120.598 121.223 -0.082 0.000 2.046 336 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 336 L C 2.472 179.287 176.870 -0.091 0.000 1.077 336 L CA 1.676 56.460 54.840 -0.095 0.000 0.747 336 L CB -0.321 41.667 42.059 -0.118 0.000 0.896 336 L HN 0.187 nan 8.230 nan 0.000 0.432 337 M N -0.670 118.888 119.600 -0.070 0.000 2.213 337 M HA -0.202 4.277 4.480 -0.001 0.000 0.263 337 M C 2.187 178.458 176.300 -0.048 0.000 1.062 337 M CA 1.623 56.895 55.300 -0.048 0.000 1.105 337 M CB -0.403 32.188 32.600 -0.015 0.000 1.385 337 M HN 0.238 nan 8.290 nan 0.000 0.417 338 K N -0.726 119.629 120.400 -0.075 0.000 2.076 338 K HA -0.121 4.199 4.320 -0.001 0.000 0.204 338 K C 1.091 177.613 176.600 -0.130 0.000 1.051 338 K CA 1.478 57.679 56.287 -0.142 0.000 0.949 338 K CB -0.057 32.263 32.500 -0.301 0.000 0.726 338 K HN 0.235 nan 8.250 nan 0.000 0.443 339 D N 1.129 121.463 120.400 -0.109 0.000 2.277 339 D HA -0.057 4.583 4.640 -0.001 0.000 0.208 339 D C -0.234 176.033 176.300 -0.055 0.000 0.962 339 D CA 0.598 54.549 54.000 -0.082 0.000 0.865 339 D CB 0.108 40.867 40.800 -0.069 0.000 0.939 339 D HN 0.145 nan 8.370 nan 0.000 0.510 340 K N 1.073 121.441 120.400 -0.052 0.000 3.689 340 K HA -0.129 4.190 4.320 -0.001 0.000 0.276 340 K C -2.390 174.198 176.600 -0.020 0.000 0.932 340 K CA -0.018 56.249 56.287 -0.033 0.000 0.758 340 K CB -0.922 31.568 32.500 -0.017 0.000 1.500 340 K HN 0.292 nan 8.250 nan 0.000 0.448 341 P HA -0.047 nan 4.420 nan 0.000 0.271 341 P C 0.308 177.622 177.300 0.023 0.000 1.218 341 P CA -0.124 62.977 63.100 0.002 0.000 0.780 341 P CB 0.893 32.598 31.700 0.008 0.000 0.901 342 K N 1.570 121.987 120.400 0.029 0.000 2.242 342 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 342 K C 0.676 177.305 176.600 0.048 0.000 1.045 342 K CA 2.191 58.499 56.287 0.034 0.000 0.930 342 K CB -1.272 31.244 32.500 0.028 0.000 0.726 342 K HN 0.446 nan 8.250 nan 0.000 0.462 343 D N -0.305 120.138 120.400 0.072 0.000 2.427 343 D HA 0.126 4.765 4.640 -0.001 0.000 0.224 343 D C -0.451 175.959 176.300 0.184 0.000 1.157 343 D CA -0.502 53.555 54.000 0.095 0.000 0.828 343 D CB -0.170 40.675 40.800 0.074 0.000 0.974 343 D HN 0.228 nan 8.370 nan 0.000 0.498 344 L N 0.028 121.334 121.223 0.139 0.000 2.307 344 L HA 0.487 4.827 4.340 -0.001 0.000 0.284 344 L C -0.092 176.824 176.870 0.075 0.000 1.023 344 L CA -0.481 54.434 54.840 0.125 0.000 0.810 344 L CB 1.392 43.424 42.059 -0.044 0.000 1.231 344 L HN -0.038 nan 8.230 nan 0.000 0.423 345 I N 1.866 122.490 120.570 0.090 0.000 3.818 345 I HA 0.274 4.443 4.170 -0.001 0.000 0.242 345 I C 0.190 176.334 176.117 0.046 0.000 1.111 345 I CA -0.321 61.018 61.300 0.064 0.000 1.576 345 I CB 0.267 38.311 38.000 0.074 0.000 1.572 345 I HN 0.427 nan 8.210 nan 0.000 0.450 346 K N 1.137 121.572 120.400 0.058 0.000 2.477 346 K HA 0.737 5.057 4.320 -0.001 0.000 0.255 346 K C -1.430 175.200 176.600 0.049 0.000 0.952 346 K CA -0.607 55.700 56.287 0.034 0.000 0.826 346 K CB 2.970 35.483 32.500 0.021 0.000 1.331 346 K HN 0.172 nan 8.250 nan 0.000 0.437 347 A N 1.555 124.391 122.820 0.027 0.000 2.371 347 A HA 0.670 4.989 4.320 -0.001 0.000 0.311 347 A C -1.040 176.563 177.584 0.033 0.000 1.068 347 A CA -0.659 51.404 52.037 0.044 0.000 0.744 347 A CB 1.295 20.335 19.000 0.066 0.000 1.239 347 A HN 0.313 nan 8.150 nan 0.000 0.435 348 V N 2.540 122.460 119.914 0.009 0.000 2.540 348 V HA 0.429 4.548 4.120 -0.001 0.000 0.302 348 V C -0.479 175.619 176.094 0.006 0.000 1.035 348 V CA -0.551 61.748 62.300 -0.000 0.000 0.873 348 V CB 1.839 33.645 31.823 -0.029 0.000 0.992 348 V HN 0.651 nan 8.190 nan 0.000 0.428 349 V N 6.355 126.284 119.914 0.025 0.000 2.311 349 V HA 0.437 4.556 4.120 -0.001 0.000 0.275 349 V C 0.013 176.111 176.094 0.006 0.000 1.022 349 V CA -0.285 62.040 62.300 0.043 0.000 0.830 349 V CB 1.226 33.071 31.823 0.037 0.000 1.012 349 V HN 0.651 nan 8.190 nan 0.000 0.452 350 I N 6.077 126.583 120.570 -0.106 0.000 2.325 350 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 350 I C 0.101 176.216 176.117 -0.004 0.000 1.019 350 I CA -0.329 60.901 61.300 -0.116 0.000 1.302 350 I CB 1.203 39.010 38.000 -0.322 0.000 1.401 350 I HN 0.409 nan 8.210 nan 0.000 0.485 351 L N 0.000 121.256 121.223 0.055 0.000 2.949 351 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 351 L CA 0.000 54.885 54.840 0.074 0.000 0.813 351 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502