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 2ohj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAAAKRISD GVYWTGVLDW DLRNYHGYTL QGTTYNAYLV CGDEGVALID DATA SEQUENCE NSYPGTFDEL MARVEDALQQ VGMERVDYII QNHVEKDHSG VLVELHRRFP DATA SEQUENCE EAPIYCTEVA VKGLLKHYPS LREAEFMTVK TGDVLDLGGK TLTFLETPLL DATA SEQUENCE HWPDSMFTLL DEDGILFSND AFGQHLCCPQ RLDREIPEYI LMDAARKFYA DATA SEQUENCE NLITPLSKLV LKKFDEVKEL GLLERIQMIA PSHGQIWTDP MKIIEAYTGW DATA SEQUENCE ATGMVDERVT VIYDTMHGST RKMAHAIAEG AMSEGVDVRV YCLHEDDRSE DATA SEQUENCE IVKDILESGA IALGAPTIYD EPYPSVGDLL MYLRGLKFNR TLTRKALVFG DATA SEQUENCE SMGGNGGATG TMKELLAEAG FDVACEEEVY YVPTGDELDA CFEAGRKLAA DATA SEQUENCE EIR 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 2.632 123.036 120.400 0.005 0.000 2.268 2 K HA 0.735 5.055 4.320 0.000 0.000 0.276 2 K C -1.116 175.502 176.600 0.030 0.000 1.080 2 K CA -0.221 56.075 56.287 0.014 0.000 0.910 2 K CB 1.368 33.880 32.500 0.020 0.000 1.163 2 K HN 0.572 nan 8.250 nan 0.000 0.465 3 A N 2.066 124.902 122.820 0.026 0.000 2.437 3 A HA 0.654 4.974 4.320 0.000 0.000 0.293 3 A C -1.120 176.495 177.584 0.051 0.000 1.038 3 A CA -0.718 51.348 52.037 0.050 0.000 0.708 3 A CB 1.405 20.425 19.000 0.032 0.000 1.251 3 A HN 0.650 nan 8.150 nan 0.000 0.409 4 A N 1.572 124.452 122.820 0.100 0.000 2.310 4 A HA 0.801 5.121 4.320 0.000 0.000 0.299 4 A C 0.667 178.356 177.584 0.176 0.000 1.147 4 A CA 0.233 52.340 52.037 0.117 0.000 0.818 4 A CB 0.514 19.590 19.000 0.127 0.000 1.096 4 A HN 2.284 nan 8.150 nan 0.000 0.495 5 A N 1.514 124.429 122.820 0.158 0.000 2.272 5 A HA 0.651 4.971 4.320 0.000 0.000 0.275 5 A C 0.159 177.968 177.584 0.376 0.000 1.096 5 A CA -0.310 51.880 52.037 0.254 0.000 0.822 5 A CB 0.346 19.451 19.000 0.177 0.000 1.088 5 A HN 0.737 nan 8.150 nan 0.000 0.495 6 K N 0.580 121.271 120.400 0.486 0.000 2.535 6 K HA 0.282 4.602 4.320 0.000 0.000 0.253 6 K C -0.284 176.453 176.600 0.228 0.000 0.953 6 K CA -0.276 56.210 56.287 0.332 0.000 0.863 6 K CB 0.843 33.491 32.500 0.247 0.000 1.111 6 K HN 0.679 nan 8.250 nan 0.000 0.431 7 R N 4.215 124.740 120.500 0.041 0.000 2.484 7 R HA 0.084 4.424 4.340 0.000 0.000 0.293 7 R C 0.095 176.288 176.300 -0.179 0.000 1.023 7 R CA 0.343 56.211 56.100 -0.387 0.000 1.037 7 R CB 0.365 30.413 30.300 -0.420 0.000 0.951 7 R HN 0.737 nan 8.270 nan 0.000 0.418 8 I N 1.407 121.869 120.570 -0.180 0.000 4.139 8 I HA 0.144 4.314 4.170 0.000 0.000 0.320 8 I C 0.110 176.170 176.117 -0.094 0.000 1.290 8 I CA 0.644 61.905 61.300 -0.064 0.000 1.253 8 I CB 0.798 38.836 38.000 0.064 0.000 1.122 8 I HN 0.553 nan 8.210 nan 0.000 0.421 9 S N -1.375 114.242 115.700 -0.138 0.000 2.655 9 S HA 0.197 4.667 4.470 0.000 0.000 0.266 9 S C -1.757 172.768 174.600 -0.125 0.000 1.149 9 S CA -0.808 57.329 58.200 -0.105 0.000 0.818 9 S CB 0.782 63.938 63.200 -0.073 0.000 1.130 9 S HN 0.076 nan 8.310 nan 0.000 0.476 10 D N 0.647 121.006 120.400 -0.068 0.000 2.382 10 D HA 0.457 5.097 4.640 0.000 0.000 0.259 10 D C 1.181 177.486 176.300 0.008 0.000 1.224 10 D CA 1.790 55.769 54.000 -0.035 0.000 0.894 10 D CB 0.207 41.000 40.800 -0.011 0.000 1.127 10 D HN 0.983 nan 8.370 nan 0.000 0.487 11 G N 2.613 111.449 108.800 0.060 0.000 2.168 11 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 11 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 11 G C 0.024 175.054 174.900 0.217 0.000 0.997 11 G CA 0.391 45.608 45.100 0.195 0.000 0.708 11 G HN 0.544 nan 8.290 nan 0.000 0.520 12 V N -0.126 119.818 119.914 0.049 0.000 2.531 12 V HA 0.702 4.822 4.120 0.000 0.000 0.301 12 V C -0.556 175.511 176.094 -0.045 0.000 1.034 12 V CA -1.089 61.288 62.300 0.127 0.000 0.865 12 V CB 1.489 33.386 31.823 0.123 0.000 0.995 12 V HN 0.255 nan 8.190 nan 0.000 0.424 13 Y N 1.767 122.194 120.300 0.212 0.000 2.477 13 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 13 Y C -0.428 175.663 175.900 0.318 0.000 0.981 13 Y CA -0.640 57.595 58.100 0.225 0.000 1.033 13 Y CB 1.962 40.499 38.460 0.129 0.000 1.245 13 Y HN 0.770 nan 8.280 nan 0.000 0.455 14 W N 4.252 125.711 121.300 0.264 0.000 2.304 14 W HA 0.415 5.075 4.660 0.000 0.000 0.313 14 W C 0.008 176.553 176.519 0.044 0.000 1.323 14 W CA -0.235 57.166 57.345 0.093 0.000 1.223 14 W CB 0.976 30.466 29.460 0.051 0.000 1.237 14 W HN 0.510 nan 8.180 nan 0.000 0.535 15 T N 3.268 117.365 114.554 -0.762 0.000 3.866 15 T HA 0.459 4.809 4.350 0.000 0.000 0.241 15 T C 0.107 174.217 174.700 -0.982 0.000 1.017 15 T CA -0.267 61.404 62.100 -0.716 0.000 1.300 15 T CB -0.386 68.304 68.868 -0.296 0.000 0.968 15 T HN 0.522 nan 8.240 nan 0.000 0.595 16 G N 0.555 108.244 108.800 -1.851 0.000 2.702 16 G HA2 0.708 4.668 3.960 0.000 0.000 0.254 16 G HA3 0.708 4.668 3.960 0.000 0.000 0.254 16 G C -1.201 173.325 174.900 -0.623 0.000 1.380 16 G CA -0.886 43.564 45.100 -1.084 0.000 1.042 16 G HN 0.479 nan 8.290 nan 0.000 0.557 17 V N 0.024 119.861 119.914 -0.128 0.000 2.709 17 V HA 0.393 4.513 4.120 0.000 0.000 0.308 17 V C -0.558 175.558 176.094 0.037 0.000 1.062 17 V CA -0.497 61.821 62.300 0.030 0.000 0.901 17 V CB 1.800 33.727 31.823 0.172 0.000 1.003 17 V HN 0.502 nan 8.190 nan 0.000 0.425 18 L N 3.875 125.084 121.223 -0.025 0.000 2.255 18 L HA 0.471 4.811 4.340 0.000 0.000 0.289 18 L C -0.172 176.468 176.870 -0.384 0.000 1.046 18 L CA -0.245 54.404 54.840 -0.318 0.000 0.816 18 L CB 0.933 42.668 42.059 -0.540 0.000 1.197 18 L HN 0.547 nan 8.230 nan 0.000 0.427 19 D N 2.799 122.948 120.400 -0.418 0.000 2.524 19 D HA 0.084 4.724 4.640 0.000 0.000 0.222 19 D C 0.651 176.842 176.300 -0.182 0.000 1.142 19 D CA -0.320 53.527 54.000 -0.255 0.000 0.973 19 D CB 0.368 40.965 40.800 -0.337 0.000 1.025 19 D HN 0.368 nan 8.370 nan 0.000 0.519 20 W N 1.262 122.539 121.300 -0.039 0.000 2.392 20 W HA -0.068 4.592 4.660 0.000 0.000 0.279 20 W C 1.537 178.034 176.519 -0.037 0.000 1.225 20 W CA 0.281 57.610 57.345 -0.027 0.000 1.233 20 W CB 0.337 29.793 29.460 -0.007 0.000 1.122 20 W HN 0.297 nan 8.180 nan 0.000 0.561 21 D N -0.743 119.754 120.400 0.162 0.000 2.388 21 D HA 0.025 4.665 4.640 0.000 0.000 0.208 21 D C 0.679 176.977 176.300 -0.003 0.000 1.035 21 D CA 0.057 54.107 54.000 0.083 0.000 0.875 21 D CB -0.155 40.689 40.800 0.074 0.000 0.984 21 D HN -0.027 nan 8.370 nan 0.000 0.508 22 L N 1.956 123.134 121.223 -0.076 0.000 2.490 22 L HA 0.018 4.359 4.340 0.000 0.000 0.274 22 L C 1.083 177.886 176.870 -0.112 0.000 1.201 22 L CA 0.587 55.325 54.840 -0.171 0.000 0.869 22 L CB 0.453 42.300 42.059 -0.354 0.000 1.123 22 L HN -0.215 nan 8.230 nan 0.000 0.484 23 R N 2.171 122.615 120.500 -0.093 0.000 2.513 23 R HA 0.308 4.648 4.340 0.000 0.000 0.245 23 R C -0.435 175.869 176.300 0.006 0.000 0.908 23 R CA -0.128 55.958 56.100 -0.023 0.000 1.023 23 R CB -0.068 30.230 30.300 -0.003 0.000 1.338 23 R HN 0.676 nan 8.270 nan 0.000 0.575 24 N N 0.433 119.127 118.700 -0.011 0.000 2.777 24 N HA 0.147 4.887 4.740 0.000 0.000 0.260 24 N C -1.714 173.868 175.510 0.119 0.000 1.113 24 N CA -0.515 52.574 53.050 0.065 0.000 0.996 24 N CB 1.000 39.505 38.487 0.030 0.000 1.584 24 N HN 0.109 nan 8.380 nan 0.000 0.573 25 Y N 0.031 120.273 120.300 -0.097 0.000 2.687 25 Y HA 0.323 4.873 4.550 0.000 0.000 0.338 25 Y C -0.225 175.603 175.900 -0.121 0.000 1.189 25 Y CA -1.096 56.888 58.100 -0.193 0.000 1.097 25 Y CB 0.910 39.144 38.460 -0.377 0.000 1.342 25 Y HN 0.654 nan 8.280 nan 0.000 0.461 26 H N 1.375 120.321 119.070 -0.205 0.000 3.047 26 H HA -0.162 4.394 4.556 0.000 0.000 0.263 26 H C 1.230 176.527 175.328 -0.052 0.000 1.168 26 H CA 1.599 57.496 56.048 -0.250 0.000 1.152 26 H CB -1.350 28.090 29.762 -0.537 0.000 1.278 26 H HN 1.744 nan 8.280 nan 0.000 0.339 27 G N -1.008 107.837 108.800 0.076 0.000 2.141 27 G HA2 -0.340 3.620 3.960 0.000 0.000 0.242 27 G HA3 -0.340 3.620 3.960 0.000 0.000 0.242 27 G C -0.243 174.662 174.900 0.009 0.000 0.982 27 G CA 0.294 45.388 45.100 -0.010 0.000 0.662 27 G HN 0.640 nan 8.290 nan 0.000 0.527 28 Y N 1.545 121.828 120.300 -0.028 0.000 2.406 28 Y HA 0.576 5.126 4.550 0.000 0.000 0.340 28 Y C 0.559 176.476 175.900 0.027 0.000 0.975 28 Y CA -0.096 58.012 58.100 0.014 0.000 1.056 28 Y CB 1.817 40.298 38.460 0.034 0.000 1.210 28 Y HN 0.366 nan 8.280 nan 0.000 0.448 29 T N 4.847 119.441 114.554 0.067 0.000 2.928 29 T HA 0.784 5.134 4.350 0.000 0.000 0.284 29 T C -0.744 174.082 174.700 0.210 0.000 1.008 29 T CA -0.616 61.549 62.100 0.108 0.000 1.057 29 T CB 1.603 70.479 68.868 0.014 0.000 1.018 29 T HN 0.785 nan 8.240 nan 0.000 0.493 30 L N -1.016 120.315 121.223 0.179 0.000 2.775 30 L HA 0.675 5.015 4.340 0.000 0.000 0.263 30 L C -0.831 176.109 176.870 0.118 0.000 1.017 30 L CA -1.275 53.689 54.840 0.207 0.000 0.891 30 L CB 2.015 44.215 42.059 0.235 0.000 1.482 30 L HN 0.544 nan 8.230 nan 0.000 0.410 31 Q N 1.208 121.084 119.800 0.126 0.000 2.640 31 Q HA 0.617 4.957 4.340 0.000 0.000 0.389 31 Q C 0.005 176.058 176.000 0.088 0.000 1.012 31 Q CA 0.760 56.623 55.803 0.100 0.000 1.060 31 Q CB 0.219 29.025 28.738 0.113 0.000 1.332 31 Q HN 1.217 nan 8.270 nan 0.000 0.418 32 G N -0.080 108.743 108.800 0.040 0.000 2.712 32 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 32 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 32 G C -0.504 174.376 174.900 -0.033 0.000 1.321 32 G CA -0.343 44.748 45.100 -0.014 0.000 0.813 32 G HN 0.464 nan 8.290 nan 0.000 0.599 33 T N -1.104 113.371 114.554 -0.133 0.000 2.754 33 T HA 0.924 5.274 4.350 0.000 0.000 0.296 33 T C 0.247 174.779 174.700 -0.280 0.000 1.205 33 T CA 1.017 63.070 62.100 -0.078 0.000 1.009 33 T CB 1.604 70.545 68.868 0.121 0.000 1.368 33 T HN 2.239 nan 8.240 nan 0.000 0.509 34 T N 0.274 114.725 114.554 -0.171 0.000 2.908 34 T HA 0.717 5.067 4.350 0.000 0.000 0.290 34 T C -1.659 172.895 174.700 -0.242 0.000 1.034 34 T CA -0.598 61.350 62.100 -0.253 0.000 1.010 34 T CB 1.108 69.960 68.868 -0.027 0.000 1.068 34 T HN 0.474 nan 8.240 nan 0.000 0.481 35 Y N 1.352 121.762 120.300 0.184 0.000 2.478 35 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 35 Y C 0.258 176.214 175.900 0.093 0.000 0.967 35 Y CA -1.668 56.517 58.100 0.142 0.000 1.255 35 Y CB 0.266 38.788 38.460 0.104 0.000 1.103 35 Y HN 0.545 nan 8.280 nan 0.000 0.497 36 N N 2.710 121.535 118.700 0.208 0.000 2.430 36 N HA 0.542 5.282 4.740 0.000 0.000 0.265 36 N C -0.413 174.977 175.510 -0.200 0.000 1.100 36 N CA -0.079 53.002 53.050 0.051 0.000 0.961 36 N CB 1.449 40.066 38.487 0.218 0.000 1.075 36 N HN 0.705 nan 8.380 nan 0.000 0.478 37 A N 2.471 124.955 122.820 -0.561 0.000 2.413 37 A HA 0.766 5.086 4.320 0.000 0.000 0.307 37 A C -1.556 175.617 177.584 -0.685 0.000 1.087 37 A CA -0.587 51.198 52.037 -0.421 0.000 0.750 37 A CB 1.059 19.922 19.000 -0.229 0.000 1.296 37 A HN 0.571 nan 8.150 nan 0.000 0.423 38 Y N 0.159 120.443 120.300 -0.027 0.000 2.406 38 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 38 Y C -0.533 175.348 175.900 -0.032 0.000 0.975 38 Y CA -0.663 57.454 58.100 0.029 0.000 1.056 38 Y CB 2.108 40.655 38.460 0.145 0.000 1.210 38 Y HN 0.571 nan 8.280 nan 0.000 0.448 39 L N 4.271 125.602 121.223 0.180 0.000 2.257 39 L HA 0.633 4.973 4.340 0.000 0.000 0.290 39 L C -1.042 175.936 176.870 0.181 0.000 1.044 39 L CA -0.472 54.436 54.840 0.113 0.000 0.810 39 L CB 0.785 42.883 42.059 0.065 0.000 1.193 39 L HN 0.478 nan 8.230 nan 0.000 0.425 40 V N 4.470 124.438 119.914 0.089 0.000 2.370 40 V HA 0.327 4.447 4.120 0.000 0.000 0.283 40 V C -0.446 175.695 176.094 0.078 0.000 1.023 40 V CA -0.552 61.807 62.300 0.099 0.000 0.857 40 V CB 1.184 33.022 31.823 0.026 0.000 0.985 40 V HN 0.826 nan 8.190 nan 0.000 0.443 41 C N 4.999 124.365 119.300 0.109 0.000 2.264 41 C HA 0.747 5.207 4.460 0.000 0.000 0.322 41 C C 1.171 176.201 174.990 0.067 0.000 1.210 41 C CA -0.773 58.293 59.018 0.079 0.000 1.539 41 C CB -0.063 27.733 27.740 0.092 0.000 2.167 41 C HN 1.032 nan 8.230 nan 0.000 0.463 42 G N 1.705 110.535 108.800 0.049 0.000 2.525 42 G HA2 0.276 4.236 3.960 0.000 0.000 0.287 42 G HA3 0.276 4.236 3.960 0.000 0.000 0.287 42 G C 0.458 175.380 174.900 0.036 0.000 1.350 42 G CA -0.132 44.992 45.100 0.039 0.000 1.039 42 G HN 0.611 nan 8.290 nan 0.000 0.513 43 D N -0.459 119.959 120.400 0.030 0.000 2.218 43 D HA -0.064 4.576 4.640 0.000 0.000 0.204 43 D C 2.041 178.357 176.300 0.027 0.000 0.976 43 D CA 1.562 55.577 54.000 0.026 0.000 0.853 43 D CB 0.320 41.133 40.800 0.022 0.000 0.939 43 D HN 0.753 nan 8.370 nan 0.000 0.481 44 E N -1.108 119.114 120.200 0.037 0.000 2.535 44 E HA 0.222 4.572 4.350 0.000 0.000 0.216 44 E C 0.834 177.466 176.600 0.054 0.000 0.845 44 E CA -0.156 56.268 56.400 0.040 0.000 1.306 44 E CB 0.782 30.508 29.700 0.044 0.000 1.291 44 E HN 0.035 nan 8.360 nan 0.000 0.635 45 G N 1.089 109.942 108.800 0.088 0.000 2.524 45 G HA2 0.513 4.473 3.960 0.000 0.000 0.310 45 G HA3 0.513 4.473 3.960 0.000 0.000 0.310 45 G C -1.172 173.792 174.900 0.107 0.000 1.279 45 G CA -0.544 44.646 45.100 0.150 0.000 0.974 45 G HN -0.006 nan 8.290 nan 0.000 0.484 46 V N 0.736 120.676 119.914 0.045 0.000 2.448 46 V HA 0.749 4.869 4.120 0.000 0.000 0.295 46 V C 0.289 176.408 176.094 0.042 0.000 1.025 46 V CA -0.768 61.534 62.300 0.004 0.000 0.859 46 V CB 1.199 32.964 31.823 -0.096 0.000 0.988 46 V HN 1.123 nan 8.190 nan 0.000 0.431 47 A N 4.924 127.781 122.820 0.061 0.000 2.331 47 A HA 0.875 5.195 4.320 0.000 0.000 0.320 47 A C -1.073 176.500 177.584 -0.018 0.000 1.138 47 A CA -0.553 51.519 52.037 0.058 0.000 0.790 47 A CB 1.327 20.340 19.000 0.021 0.000 1.206 47 A HN 0.846 nan 8.150 nan 0.000 0.470 48 L N 3.472 124.683 121.223 -0.022 0.000 2.282 48 L HA 0.616 4.956 4.340 0.000 0.000 0.288 48 L C -0.825 176.045 176.870 -0.000 0.000 1.033 48 L CA -0.192 54.634 54.840 -0.023 0.000 0.807 48 L CB 0.847 42.889 42.059 -0.028 0.000 1.209 48 L HN 0.591 nan 8.230 nan 0.000 0.423 49 I N 5.524 126.080 120.570 -0.024 0.000 2.307 49 I HA 0.329 4.499 4.170 0.000 0.000 0.289 49 I C -0.582 175.591 176.117 0.093 0.000 1.021 49 I CA -0.627 60.666 61.300 -0.012 0.000 1.224 49 I CB 0.653 38.502 38.000 -0.251 0.000 1.376 49 I HN 0.671 nan 8.210 nan 0.000 0.470 50 D N 4.206 124.685 120.400 0.132 0.000 10.448 50 D HA -0.209 4.431 4.640 0.000 0.000 0.360 50 D C -0.460 175.904 176.300 0.108 0.000 3.024 50 D CA 1.107 55.208 54.000 0.169 0.000 2.424 50 D CB -0.051 40.896 40.800 0.244 0.000 1.149 50 D HN 0.897 nan 8.370 nan 0.000 1.024 51 N N -1.357 117.411 118.700 0.114 0.000 2.698 51 N HA 0.675 5.415 4.740 0.000 0.000 0.186 51 N C -0.799 174.757 175.510 0.076 0.000 1.712 51 N CA 0.236 53.326 53.050 0.068 0.000 1.153 51 N CB 0.511 39.038 38.487 0.066 0.000 2.112 51 N HN 0.652 nan 8.380 nan 0.000 0.308 52 S N -3.091 112.623 115.700 0.023 0.000 2.727 52 S HA 0.331 4.801 4.470 0.000 0.000 0.278 52 S C -1.540 172.965 174.600 -0.158 0.000 1.186 52 S CA -0.955 57.225 58.200 -0.034 0.000 0.836 52 S CB 0.356 63.620 63.200 0.107 0.000 1.186 52 S HN 0.491 nan 8.310 nan 0.000 0.499 53 Y N 2.637 122.655 120.300 -0.469 0.000 2.578 53 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 53 Y C -2.537 173.276 175.900 -0.144 0.000 1.231 53 Y CA -0.628 57.228 58.100 -0.407 0.000 1.461 53 Y CB 0.193 38.317 38.460 -0.560 0.000 1.323 53 Y HN 0.408 nan 8.280 nan 0.000 0.590 54 P HA 0.073 nan 4.420 nan 0.000 0.265 54 P C 0.296 177.528 177.300 -0.113 0.000 1.187 54 P CA 2.175 65.035 63.100 -0.400 0.000 0.766 54 P CB 0.401 31.802 31.700 -0.499 0.000 0.820 55 G N 1.959 110.749 108.800 -0.017 0.000 2.176 55 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 55 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 55 G C 0.689 175.662 174.900 0.123 0.000 0.979 55 G CA 0.524 45.665 45.100 0.069 0.000 0.641 55 G HN 0.679 nan 8.290 nan 0.000 0.530 56 T N -2.420 112.216 114.554 0.137 0.000 3.134 56 T HA 0.422 4.772 4.350 0.000 0.000 0.260 56 T C 1.623 176.405 174.700 0.138 0.000 1.027 56 T CA 0.675 62.863 62.100 0.147 0.000 0.913 56 T CB -0.017 68.961 68.868 0.183 0.000 1.046 56 T HN 0.476 nan 8.240 nan 0.000 0.553 57 F N 3.368 123.312 119.950 -0.011 0.000 2.120 57 F HA -0.136 4.391 4.527 0.000 0.000 0.300 57 F C 1.531 177.317 175.800 -0.023 0.000 1.095 57 F CA 1.679 59.662 58.000 -0.029 0.000 1.249 57 F CB -0.404 38.567 39.000 -0.048 0.000 0.995 57 F HN 0.138 nan 8.300 nan 0.000 0.480 58 D N -0.047 120.331 120.400 -0.037 0.000 2.117 58 D HA -0.213 4.427 4.640 0.000 0.000 0.197 58 D C 2.225 178.422 176.300 -0.171 0.000 0.987 58 D CA 1.575 55.486 54.000 -0.148 0.000 0.829 58 D CB -0.473 40.319 40.800 -0.013 0.000 0.961 58 D HN 0.572 nan 8.370 nan 0.000 0.460 59 E N 0.339 120.487 120.200 -0.086 0.000 2.047 59 E HA -0.135 4.215 4.350 0.000 0.000 0.191 59 E C 2.309 178.828 176.600 -0.134 0.000 0.987 59 E CA 0.347 56.708 56.400 -0.066 0.000 0.799 59 E CB -0.175 29.529 29.700 0.007 0.000 0.752 59 E HN 0.179 nan 8.360 nan 0.000 0.449 60 L N 0.239 121.366 121.223 -0.159 0.000 2.042 60 L HA -0.198 4.142 4.340 0.000 0.000 0.210 60 L C 2.523 179.236 176.870 -0.262 0.000 1.076 60 L CA 1.456 56.171 54.840 -0.208 0.000 0.749 60 L CB -0.196 41.781 42.059 -0.137 0.000 0.893 60 L HN 0.285 nan 8.230 nan 0.000 0.432 61 M N -0.324 119.037 119.600 -0.398 0.000 2.132 61 M HA -0.053 4.427 4.480 0.000 0.000 0.263 61 M C 2.300 178.453 176.300 -0.245 0.000 1.065 61 M CA 1.847 56.895 55.300 -0.421 0.000 1.122 61 M CB -0.870 31.241 32.600 -0.815 0.000 1.365 61 M HN 0.359 nan 8.290 nan 0.000 0.411 62 A N 0.116 122.810 122.820 -0.209 0.000 1.917 62 A HA -0.241 4.079 4.320 0.000 0.000 0.219 62 A C 2.296 179.818 177.584 -0.103 0.000 1.182 62 A CA 2.072 54.035 52.037 -0.124 0.000 0.633 62 A CB -0.664 18.285 19.000 -0.085 0.000 0.819 62 A HN 0.575 nan 8.150 nan 0.000 0.448 63 R N -0.930 119.493 120.500 -0.128 0.000 2.090 63 R HA -0.017 4.323 4.340 0.000 0.000 0.228 63 R C 2.066 178.290 176.300 -0.126 0.000 1.110 63 R CA 1.226 57.254 56.100 -0.120 0.000 0.973 63 R CB -0.599 29.578 30.300 -0.206 0.000 0.869 63 R HN 0.411 nan 8.270 nan 0.000 0.440 64 V N 1.684 121.513 119.914 -0.141 0.000 2.287 64 V HA -0.257 3.863 4.120 0.000 0.000 0.248 64 V C 2.052 178.089 176.094 -0.095 0.000 1.053 64 V CA 1.903 64.137 62.300 -0.110 0.000 1.027 64 V CB -0.475 31.310 31.823 -0.063 0.000 0.646 64 V HN 0.342 nan 8.190 nan 0.000 0.447 65 E N -0.164 119.990 120.200 -0.078 0.000 2.085 65 E HA -0.297 4.053 4.350 0.000 0.000 0.194 65 E C 1.976 178.528 176.600 -0.080 0.000 0.994 65 E CA 1.708 58.071 56.400 -0.063 0.000 0.801 65 E CB -0.208 29.458 29.700 -0.057 0.000 0.743 65 E HN 0.731 nan 8.360 nan 0.000 0.453 66 D N 0.159 120.510 120.400 -0.081 0.000 2.097 66 D HA -0.138 4.502 4.640 0.000 0.000 0.195 66 D C 1.920 178.135 176.300 -0.142 0.000 0.989 66 D CA 1.579 55.536 54.000 -0.071 0.000 0.827 66 D CB -0.074 40.710 40.800 -0.027 0.000 0.966 66 D HN 0.147 nan 8.370 nan 0.000 0.456 67 A N 0.316 123.002 122.820 -0.223 0.000 1.892 67 A HA -0.174 4.146 4.320 0.000 0.000 0.218 67 A C 2.458 179.727 177.584 -0.525 0.000 1.188 67 A CA 1.568 53.269 52.037 -0.560 0.000 0.631 67 A CB -1.106 17.586 19.000 -0.513 0.000 0.822 67 A HN 0.399 nan 8.150 nan 0.000 0.447 68 L N -0.698 120.354 121.223 -0.284 0.000 2.012 68 L HA -0.264 4.076 4.340 0.000 0.000 0.210 68 L C 2.978 179.765 176.870 -0.138 0.000 1.073 68 L CA 1.885 56.614 54.840 -0.185 0.000 0.748 68 L CB -0.546 41.450 42.059 -0.104 0.000 0.891 68 L HN 0.606 nan 8.230 nan 0.000 0.431 69 Q N 0.212 119.946 119.800 -0.111 0.000 2.124 69 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 69 Q C 2.052 178.014 176.000 -0.063 0.000 0.977 69 Q CA 1.717 57.479 55.803 -0.068 0.000 0.850 69 Q CB -0.069 28.641 28.738 -0.048 0.000 0.901 69 Q HN 0.604 nan 8.270 nan 0.000 0.429 70 Q N -0.149 119.589 119.800 -0.103 0.000 2.084 70 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 70 Q C 2.086 178.079 176.000 -0.012 0.000 0.978 70 Q CA 1.948 57.723 55.803 -0.046 0.000 0.844 70 Q CB 0.083 28.800 28.738 -0.035 0.000 0.898 70 Q HN 0.464 nan 8.270 nan 0.000 0.426 71 V N -3.880 115.984 119.914 -0.082 0.000 3.608 71 V HA 0.333 4.453 4.120 0.000 0.000 0.269 71 V C 1.073 177.164 176.094 -0.006 0.000 1.245 71 V CA 0.552 62.852 62.300 -0.001 0.000 1.138 71 V CB -0.307 31.518 31.823 0.003 0.000 0.841 71 V HN 0.383 nan 8.190 nan 0.000 0.451 72 G N 0.622 109.406 108.800 -0.027 0.000 2.256 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.272 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.272 72 G C -0.270 174.618 174.900 -0.019 0.000 1.076 72 G CA 0.812 45.902 45.100 -0.016 0.000 0.882 72 G HN 0.551 nan 8.290 nan 0.000 0.497 73 M N -1.714 117.865 119.600 -0.035 0.000 2.755 73 M HA 0.619 5.099 4.480 0.000 0.000 0.298 73 M C 0.872 177.150 176.300 -0.036 0.000 1.251 73 M CA -0.821 54.459 55.300 -0.033 0.000 0.817 73 M CB 1.841 34.418 32.600 -0.038 0.000 1.760 73 M HN 0.044 nan 8.290 nan 0.000 0.473 74 E N -0.028 120.154 120.200 -0.029 0.000 2.444 74 E HA 0.124 4.475 4.350 0.000 0.000 0.209 74 E C -0.307 176.305 176.600 0.020 0.000 0.806 74 E CA 0.068 56.465 56.400 -0.005 0.000 1.240 74 E CB 1.447 31.152 29.700 0.007 0.000 1.238 74 E HN 0.553 nan 8.360 nan 0.000 0.591 75 R N 0.320 120.799 120.500 -0.035 0.000 2.854 75 R HA 0.595 4.935 4.340 0.000 0.000 0.271 75 R C -0.582 175.486 176.300 -0.388 0.000 0.996 75 R CA -0.748 55.301 56.100 -0.086 0.000 0.961 75 R CB 1.460 31.769 30.300 0.016 0.000 1.182 75 R HN -0.242 nan 8.270 nan 0.000 0.479 76 V N 2.343 121.649 119.914 -1.013 0.000 2.461 76 V HA 0.050 4.170 4.120 0.000 0.000 0.275 76 V C 0.179 175.888 176.094 -0.643 0.000 1.047 76 V CA -0.072 61.676 62.300 -0.921 0.000 0.955 76 V CB 1.247 32.321 31.823 -1.248 0.000 0.988 76 V HN 0.865 nan 8.190 nan 0.000 0.471 77 D N 2.766 122.883 120.400 -0.471 0.000 2.338 77 D HA 0.087 4.727 4.640 0.000 0.000 0.208 77 D C -0.374 175.441 176.300 -0.809 0.000 0.997 77 D CA 1.156 54.770 54.000 -0.644 0.000 0.880 77 D CB 0.547 40.866 40.800 -0.802 0.000 0.980 77 D HN 0.600 nan 8.370 nan 0.000 0.509 78 Y N -0.029 120.223 120.300 -0.080 0.000 2.457 78 Y HA 0.470 5.020 4.550 0.000 0.000 0.343 78 Y C -0.223 175.673 175.900 -0.005 0.000 0.994 78 Y CA -0.845 57.255 58.100 0.002 0.000 1.031 78 Y CB 1.816 40.230 38.460 -0.076 0.000 1.246 78 Y HN -0.327 nan 8.280 nan 0.000 0.449 79 I N 4.728 125.431 120.570 0.221 0.000 2.339 79 I HA 0.440 4.610 4.170 0.000 0.000 0.290 79 I C -0.673 175.573 176.117 0.216 0.000 0.994 79 I CA -0.480 60.916 61.300 0.160 0.000 1.191 79 I CB 1.170 39.246 38.000 0.127 0.000 1.343 79 I HN 0.497 nan 8.210 nan 0.000 0.458 80 I N 5.798 126.471 120.570 0.172 0.000 2.404 80 I HA 0.306 4.476 4.170 0.000 0.000 0.293 80 I C -0.440 175.787 176.117 0.184 0.000 0.992 80 I CA -0.615 60.803 61.300 0.197 0.000 1.149 80 I CB 1.832 39.941 38.000 0.182 0.000 1.315 80 I HN 0.480 nan 8.210 nan 0.000 0.446 81 Q N 4.801 124.721 119.800 0.200 0.000 2.464 81 Q HA 0.330 4.670 4.340 0.000 0.000 0.256 81 Q C 0.057 176.201 176.000 0.240 0.000 1.020 81 Q CA -0.292 55.644 55.803 0.221 0.000 0.716 81 Q CB 0.693 29.555 28.738 0.207 0.000 1.230 81 Q HN 0.431 nan 8.270 nan 0.000 0.494 82 N N 1.868 120.736 118.700 0.279 0.000 2.512 82 N HA -0.040 4.700 4.740 0.000 0.000 0.183 82 N C -0.463 175.164 175.510 0.194 0.000 1.073 82 N CA 0.743 53.912 53.050 0.200 0.000 0.911 82 N CB 0.061 38.593 38.487 0.076 0.000 0.964 82 N HN 0.639 nan 8.380 nan 0.000 0.447 83 H N -4.159 114.985 119.070 0.124 0.000 3.037 83 H HA 0.195 4.751 4.556 0.000 0.000 0.336 83 H C 0.629 176.015 175.328 0.098 0.000 1.323 83 H CA -1.048 55.060 56.048 0.100 0.000 1.159 83 H CB 0.481 30.281 29.762 0.064 0.000 1.882 83 H HN -0.223 nan 8.280 nan 0.000 0.535 84 V N -1.868 118.133 119.914 0.145 0.000 3.354 84 V HA 0.097 4.217 4.120 0.000 0.000 0.258 84 V C 0.723 176.724 176.094 -0.155 0.000 1.159 84 V CA 1.003 63.301 62.300 -0.002 0.000 1.125 84 V CB -0.698 31.111 31.823 -0.023 0.000 0.774 84 V HN 0.781 nan 8.190 nan 0.000 0.464 85 E N 2.706 122.846 120.200 -0.099 0.000 2.652 85 E HA -0.143 4.207 4.350 0.000 0.000 0.255 85 E C 1.487 177.999 176.600 -0.147 0.000 0.952 85 E CA 0.843 57.175 56.400 -0.114 0.000 0.947 85 E CB 0.631 30.302 29.700 -0.049 0.000 0.912 85 E HN 0.711 nan 8.360 nan 0.000 0.489 86 K N 3.308 123.635 120.400 -0.120 0.000 2.281 86 K HA -0.225 4.095 4.320 0.000 0.000 0.203 86 K C 0.573 177.075 176.600 -0.165 0.000 1.046 86 K CA 1.718 57.944 56.287 -0.102 0.000 0.938 86 K CB -0.090 32.386 32.500 -0.040 0.000 0.737 86 K HN 0.630 nan 8.250 nan 0.000 0.458 87 D N -0.187 120.093 120.400 -0.200 0.000 2.349 87 D HA -0.134 4.506 4.640 0.000 0.000 0.224 87 D C 0.953 176.804 176.300 -0.749 0.000 1.029 87 D CA 0.621 54.347 54.000 -0.456 0.000 0.879 87 D CB -0.106 40.468 40.800 -0.378 0.000 0.906 87 D HN 0.444 nan 8.370 nan 0.000 0.528 88 H N -0.895 118.081 119.070 -0.158 0.000 3.170 88 H HA 0.273 4.829 4.556 0.000 0.000 0.264 88 H C 0.933 176.207 175.328 -0.090 0.000 1.113 88 H CA 0.782 56.738 56.048 -0.152 0.000 1.194 88 H CB 0.718 30.262 29.762 -0.364 0.000 1.553 88 H HN 0.299 nan 8.280 nan 0.000 0.538 89 S N -0.510 115.174 115.700 -0.026 0.000 2.666 89 S HA 0.152 4.622 4.470 0.000 0.000 0.239 89 S C 1.972 176.509 174.600 -0.105 0.000 1.031 89 S CA 0.253 58.457 58.200 0.006 0.000 1.015 89 S CB 0.224 63.491 63.200 0.112 0.000 0.981 89 S HN 0.237 nan 8.310 nan 0.000 0.547 90 G N 2.032 110.750 108.800 -0.138 0.000 2.498 90 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 90 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 90 G C 1.086 175.829 174.900 -0.262 0.000 1.119 90 G CA 1.224 46.192 45.100 -0.219 0.000 0.766 90 G HN 1.178 nan 8.290 nan 0.000 0.552 91 V N -2.031 117.772 119.914 -0.185 0.000 3.085 91 V HA 0.441 4.561 4.120 0.000 0.000 0.345 91 V C 1.742 177.731 176.094 -0.175 0.000 1.397 91 V CA -0.311 61.901 62.300 -0.147 0.000 1.165 91 V CB 0.334 32.218 31.823 0.102 0.000 1.153 91 V HN 0.066 nan 8.190 nan 0.000 0.495 92 L N 0.708 121.774 121.223 -0.262 0.000 2.046 92 L HA -0.016 4.324 4.340 0.000 0.000 0.208 92 L C 2.386 179.138 176.870 -0.198 0.000 1.077 92 L CA 2.286 57.010 54.840 -0.194 0.000 0.747 92 L CB -0.458 41.464 42.059 -0.228 0.000 0.896 92 L HN 0.243 nan 8.230 nan 0.000 0.432 93 V N -0.255 119.458 119.914 -0.335 0.000 2.295 93 V HA -0.304 3.816 4.120 0.000 0.000 0.246 93 V C 2.498 178.453 176.094 -0.232 0.000 1.049 93 V CA 2.100 64.261 62.300 -0.231 0.000 1.024 93 V CB -0.582 31.081 31.823 -0.267 0.000 0.648 93 V HN 0.511 nan 8.190 nan 0.000 0.447 94 E N -0.160 119.790 120.200 -0.416 0.000 2.072 94 E HA -0.170 4.180 4.350 0.000 0.000 0.191 94 E C 2.242 178.487 176.600 -0.591 0.000 0.985 94 E CA 1.095 57.047 56.400 -0.746 0.000 0.801 94 E CB -0.193 28.643 29.700 -1.439 0.000 0.750 94 E HN 0.481 nan 8.360 nan 0.000 0.452 95 L N 0.256 121.340 121.223 -0.231 0.000 2.046 95 L HA -0.231 4.109 4.340 0.000 0.000 0.208 95 L C 2.632 179.565 176.870 0.105 0.000 1.077 95 L CA 1.479 56.397 54.840 0.131 0.000 0.747 95 L CB -0.388 41.806 42.059 0.224 0.000 0.896 95 L HN 0.249 nan 8.230 nan 0.000 0.432 96 H N -0.026 119.012 119.070 -0.053 0.000 2.387 96 H HA -0.173 4.383 4.556 0.000 0.000 0.299 96 H C 2.395 177.678 175.328 -0.075 0.000 1.090 96 H CA 1.681 57.698 56.048 -0.051 0.000 1.332 96 H CB 0.077 29.780 29.762 -0.098 0.000 1.386 96 H HN 0.055 nan 8.280 nan 0.000 0.516 97 R N -0.362 120.001 120.500 -0.228 0.000 2.092 97 R HA -0.114 4.226 4.340 0.000 0.000 0.231 97 R C 2.297 178.434 176.300 -0.272 0.000 1.119 97 R CA 1.434 57.373 56.100 -0.269 0.000 0.970 97 R CB -0.012 30.159 30.300 -0.215 0.000 0.864 97 R HN 0.187 nan 8.270 nan 0.000 0.440 98 R N -0.346 119.982 120.500 -0.287 0.000 2.093 98 R HA -0.020 4.320 4.340 0.000 0.000 0.224 98 R C -0.256 175.646 176.300 -0.662 0.000 1.101 98 R CA 1.265 57.093 56.100 -0.452 0.000 0.979 98 R CB 0.144 30.182 30.300 -0.438 0.000 0.877 98 R HN 0.062 nan 8.270 nan 0.000 0.441 99 F N 0.556 120.459 119.950 -0.077 0.000 2.449 99 F HA 0.426 4.953 4.527 0.000 0.000 0.344 99 F C -1.847 173.852 175.800 -0.169 0.000 1.180 99 F CA -2.826 55.118 58.000 -0.093 0.000 1.209 99 F CB 1.835 40.804 39.000 -0.051 0.000 1.440 99 F HN -0.016 nan 8.300 nan 0.000 0.526 100 P HA -0.124 nan 4.420 nan 0.000 0.220 100 P C 1.243 178.485 177.300 -0.097 0.000 1.148 100 P CA 1.225 64.174 63.100 -0.251 0.000 0.803 100 P CB 0.422 32.002 31.700 -0.201 0.000 0.782 101 E N -0.555 119.634 120.200 -0.018 0.000 2.435 101 E HA 0.121 4.471 4.350 0.000 0.000 0.195 101 E C 0.845 177.441 176.600 -0.007 0.000 1.029 101 E CA 0.053 56.448 56.400 -0.008 0.000 0.865 101 E CB -0.483 29.207 29.700 -0.016 0.000 0.833 101 E HN 0.126 nan 8.360 nan 0.000 0.510 102 A N 3.299 126.129 122.820 0.016 0.000 2.347 102 A HA 0.377 4.697 4.320 0.000 0.000 0.287 102 A C -2.285 175.340 177.584 0.069 0.000 1.199 102 A CA -1.321 50.715 52.037 -0.000 0.000 0.851 102 A CB 0.040 19.040 19.000 -0.000 0.000 1.118 102 A HN -0.132 nan 8.150 nan 0.000 0.525 103 P HA 0.266 nan 4.420 nan 0.000 0.272 103 P C -0.618 176.756 177.300 0.123 0.000 1.223 103 P CA 0.046 63.198 63.100 0.086 0.000 0.784 103 P CB 0.495 32.283 31.700 0.147 0.000 0.923 104 I N 2.392 122.910 120.570 -0.087 0.000 2.304 104 I HA 0.229 4.399 4.170 0.000 0.000 0.291 104 I C -0.116 176.020 176.117 0.032 0.000 1.018 104 I CA -0.597 60.691 61.300 -0.020 0.000 1.260 104 I CB 0.240 38.085 38.000 -0.259 0.000 1.390 104 I HN 0.276 nan 8.210 nan 0.000 0.475 105 Y N 6.136 126.459 120.300 0.038 0.000 2.341 105 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 105 Y C 0.472 176.331 175.900 -0.070 0.000 0.997 105 Y CA -0.339 57.724 58.100 -0.061 0.000 1.149 105 Y CB 1.224 39.597 38.460 -0.143 0.000 1.171 105 Y HN 0.735 nan 8.280 nan 0.000 0.494 106 C N -0.292 119.004 119.300 -0.007 0.000 3.275 106 C HA 0.664 5.124 4.460 0.000 0.000 0.340 106 C C 0.078 175.041 174.990 -0.045 0.000 1.366 106 C CA -0.998 58.027 59.018 0.012 0.000 1.227 106 C CB 0.811 28.624 27.740 0.121 0.000 1.512 106 C HN 0.872 nan 8.230 nan 0.000 0.461 107 T N -1.653 112.893 114.554 -0.014 0.000 2.813 107 T HA 0.267 4.617 4.350 0.000 0.000 0.297 107 T C 0.800 175.478 174.700 -0.037 0.000 1.036 107 T CA 0.745 62.832 62.100 -0.023 0.000 1.044 107 T CB 0.774 69.648 68.868 0.009 0.000 0.993 107 T HN 0.977 nan 8.240 nan 0.000 0.535 108 E N 0.039 120.211 120.200 -0.046 0.000 2.118 108 E HA -0.127 4.223 4.350 0.000 0.000 0.195 108 E C 1.947 178.505 176.600 -0.069 0.000 0.992 108 E CA 0.995 57.355 56.400 -0.067 0.000 0.804 108 E CB -0.150 29.519 29.700 -0.052 0.000 0.741 108 E HN 0.570 nan 8.360 nan 0.000 0.458 109 V N 0.955 120.847 119.914 -0.036 0.000 2.427 109 V HA -0.239 3.881 4.120 0.000 0.000 0.248 109 V C 2.383 178.465 176.094 -0.021 0.000 1.051 109 V CA 1.622 63.908 62.300 -0.024 0.000 1.048 109 V CB -0.667 31.158 31.823 0.003 0.000 0.666 109 V HN 0.404 nan 8.190 nan 0.000 0.456 110 A N 0.041 122.858 122.820 -0.005 0.000 1.940 110 A HA -0.169 4.151 4.320 0.000 0.000 0.219 110 A C 2.394 179.945 177.584 -0.054 0.000 1.176 110 A CA 2.093 54.138 52.037 0.013 0.000 0.631 110 A CB -0.672 18.364 19.000 0.061 0.000 0.814 110 A HN 0.354 nan 8.150 nan 0.000 0.446 111 V N 0.189 120.003 119.914 -0.168 0.000 2.255 111 V HA -0.345 3.775 4.120 0.000 0.000 0.247 111 V C 2.449 178.365 176.094 -0.298 0.000 1.051 111 V CA 2.494 64.539 62.300 -0.426 0.000 1.018 111 V CB -0.823 30.669 31.823 -0.552 0.000 0.641 111 V HN 0.567 nan 8.190 nan 0.000 0.445 112 K N 0.268 120.561 120.400 -0.178 0.000 2.001 112 K HA -0.191 4.129 4.320 0.000 0.000 0.214 112 K C 2.281 178.843 176.600 -0.063 0.000 1.050 112 K CA 1.828 58.048 56.287 -0.112 0.000 0.934 112 K CB -0.866 31.589 32.500 -0.074 0.000 0.718 112 K HN 0.567 nan 8.250 nan 0.000 0.443 113 G N 1.196 109.986 108.800 -0.017 0.000 2.418 113 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 113 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 113 G C 1.515 176.499 174.900 0.140 0.000 1.158 113 G CA 0.612 45.754 45.100 0.069 0.000 0.771 113 G HN 0.096 nan 8.290 nan 0.000 0.545 114 L N -0.198 121.065 121.223 0.066 0.000 2.056 114 L HA 0.027 4.368 4.340 0.000 0.000 0.207 114 L C 2.845 179.780 176.870 0.108 0.000 1.078 114 L CA 0.567 55.483 54.840 0.126 0.000 0.749 114 L CB -0.311 41.885 42.059 0.227 0.000 0.901 114 L HN 0.179 nan 8.230 nan 0.000 0.433 115 L N -0.577 120.656 121.223 0.017 0.000 2.156 115 L HA -0.165 4.175 4.340 0.000 0.000 0.208 115 L C 2.534 179.386 176.870 -0.032 0.000 1.095 115 L CA 0.759 55.607 54.840 0.013 0.000 0.770 115 L CB -0.312 41.714 42.059 -0.055 0.000 0.914 115 L HN 0.143 nan 8.230 nan 0.000 0.439 116 K N -0.374 119.982 120.400 -0.073 0.000 2.148 116 K HA -0.151 4.169 4.320 0.000 0.000 0.204 116 K C 1.966 178.406 176.600 -0.267 0.000 1.050 116 K CA 1.372 57.570 56.287 -0.149 0.000 0.942 116 K CB -0.037 32.362 32.500 -0.167 0.000 0.724 116 K HN 0.301 nan 8.250 nan 0.000 0.446 117 H N -2.086 116.762 119.070 -0.371 0.000 2.363 117 H HA 0.022 4.578 4.556 0.000 0.000 0.301 117 H C -0.164 174.748 175.328 -0.694 0.000 1.074 117 H CA 1.473 57.090 56.048 -0.718 0.000 1.354 117 H CB 0.216 29.179 29.762 -1.332 0.000 1.397 117 H HN 0.075 nan 8.280 nan 0.000 0.516 118 Y N -1.204 119.165 120.300 0.114 0.000 2.662 118 Y HA 0.290 4.840 4.550 0.000 0.000 0.358 118 Y C -2.069 173.854 175.900 0.039 0.000 1.041 118 Y CA -3.232 54.903 58.100 0.058 0.000 1.184 118 Y CB 0.889 39.380 38.460 0.051 0.000 1.114 118 Y HN 0.051 nan 8.280 nan 0.000 0.650 119 P HA -0.192 nan 4.420 nan 0.000 0.219 119 P C 1.692 179.036 177.300 0.073 0.000 1.146 119 P CA 1.986 65.123 63.100 0.062 0.000 0.808 119 P CB 0.283 31.998 31.700 0.025 0.000 0.779 120 S N -0.909 114.841 115.700 0.083 0.000 2.500 120 S HA -0.076 4.394 4.470 0.000 0.000 0.239 120 S C 1.579 176.212 174.600 0.055 0.000 0.989 120 S CA 0.745 58.982 58.200 0.061 0.000 0.951 120 S CB -1.471 61.759 63.200 0.050 0.000 0.759 120 S HN 0.134 nan 8.310 nan 0.000 0.523 121 L N 1.820 123.091 121.223 0.081 0.000 2.627 121 L HA 0.140 4.480 4.340 0.000 0.000 0.233 121 L C 2.617 179.565 176.870 0.130 0.000 1.144 121 L CA 0.140 55.010 54.840 0.050 0.000 0.892 121 L CB -0.506 41.641 42.059 0.147 0.000 1.039 121 L HN 0.473 nan 8.230 nan 0.000 0.442 122 R N 0.537 121.096 120.500 0.099 0.000 2.170 122 R HA -0.226 4.114 4.340 0.000 0.000 0.242 122 R C 1.772 178.123 176.300 0.086 0.000 1.145 122 R CA 1.665 57.818 56.100 0.088 0.000 0.984 122 R CB -0.472 29.857 30.300 0.049 0.000 0.869 122 R HN 0.362 nan 8.270 nan 0.000 0.455 123 E N 2.120 122.354 120.200 0.057 0.000 2.447 123 E HA 0.093 4.443 4.350 0.000 0.000 0.195 123 E C 0.190 176.804 176.600 0.022 0.000 1.028 123 E CA 0.466 56.895 56.400 0.049 0.000 0.876 123 E CB 0.197 29.934 29.700 0.061 0.000 0.885 123 E HN 0.402 nan 8.360 nan 0.000 0.500 124 A N 1.251 124.015 122.820 -0.094 0.000 2.346 124 A HA 0.163 4.483 4.320 0.000 0.000 0.252 124 A C 0.016 177.471 177.584 -0.214 0.000 1.089 124 A CA -0.220 51.615 52.037 -0.338 0.000 0.797 124 A CB 0.249 18.713 19.000 -0.893 0.000 1.047 124 A HN 0.274 nan 8.150 nan 0.000 0.494 125 E N 0.603 120.660 120.200 -0.237 0.000 2.130 125 E HA 0.454 4.804 4.350 0.000 0.000 0.284 125 E C -1.574 174.832 176.600 -0.323 0.000 1.018 125 E CA -0.158 56.154 56.400 -0.147 0.000 0.817 125 E CB 0.303 29.976 29.700 -0.045 0.000 1.078 125 E HN 0.427 nan 8.360 nan 0.000 0.396 126 F N 3.469 123.372 119.950 -0.079 0.000 2.422 126 F HA 0.395 4.922 4.527 0.000 0.000 0.333 126 F C 0.475 176.148 175.800 -0.212 0.000 1.095 126 F CA -0.895 57.029 58.000 -0.126 0.000 1.038 126 F CB 1.355 40.296 39.000 -0.098 0.000 1.156 126 F HN 0.264 nan 8.300 nan 0.000 0.483 127 M N 2.974 122.443 119.600 -0.218 0.000 2.023 127 M HA 0.189 4.669 4.480 0.000 0.000 0.325 127 M C -0.273 175.841 176.300 -0.309 0.000 0.963 127 M CA -0.629 54.423 55.300 -0.414 0.000 0.928 127 M CB 1.061 33.026 32.600 -1.059 0.000 1.429 127 M HN 0.686 nan 8.290 nan 0.000 0.404 128 T N 1.248 115.716 114.554 -0.143 0.000 2.930 128 T HA 0.485 4.835 4.350 0.000 0.000 0.306 128 T C 0.282 174.908 174.700 -0.124 0.000 1.045 128 T CA -0.596 61.438 62.100 -0.111 0.000 1.134 128 T CB 0.621 69.446 68.868 -0.072 0.000 0.961 128 T HN 0.539 nan 8.240 nan 0.000 0.545 129 V N -0.198 119.636 119.914 -0.134 0.000 2.914 129 V HA 0.835 4.955 4.120 0.000 0.000 0.314 129 V C -0.532 175.546 176.094 -0.027 0.000 1.084 129 V CA -1.275 60.959 62.300 -0.111 0.000 0.963 129 V CB 1.841 33.450 31.823 -0.356 0.000 1.025 129 V HN 1.143 nan 8.190 nan 0.000 0.432 130 K N 0.653 121.079 120.400 0.043 0.000 2.400 130 K HA 0.614 4.934 4.320 0.000 0.000 0.246 130 K C -0.333 176.335 176.600 0.114 0.000 0.995 130 K CA -0.711 55.612 56.287 0.059 0.000 0.840 130 K CB 2.260 34.785 32.500 0.041 0.000 1.293 130 K HN 0.926 nan 8.250 nan 0.000 0.445 131 T N 1.013 115.624 114.554 0.095 0.000 2.849 131 T HA 0.138 4.488 4.350 0.000 0.000 0.289 131 T C 0.984 175.747 174.700 0.105 0.000 1.010 131 T CA 1.679 63.843 62.100 0.106 0.000 1.161 131 T CB 0.180 69.086 68.868 0.064 0.000 0.989 131 T HN 0.875 nan 8.240 nan 0.000 0.523 132 G N 3.344 112.217 108.800 0.122 0.000 2.213 132 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 132 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 132 G C -0.022 174.949 174.900 0.117 0.000 0.991 132 G CA -0.227 44.929 45.100 0.093 0.000 0.629 132 G HN 0.682 nan 8.290 nan 0.000 0.517 133 D N 0.244 120.760 120.400 0.194 0.000 2.382 133 D HA 0.489 5.129 4.640 0.000 0.000 0.240 133 D C 0.320 176.795 176.300 0.291 0.000 1.146 133 D CA 0.470 54.624 54.000 0.256 0.000 0.897 133 D CB 1.848 42.834 40.800 0.310 0.000 1.197 133 D HN 0.195 nan 8.370 nan 0.000 0.432 134 V N 2.115 122.163 119.914 0.223 0.000 2.789 134 V HA 0.338 4.458 4.120 0.000 0.000 0.311 134 V C -0.657 175.506 176.094 0.116 0.000 1.073 134 V CA -0.876 61.467 62.300 0.073 0.000 0.921 134 V CB 2.309 34.136 31.823 0.007 0.000 1.009 134 V HN 0.286 nan 8.190 nan 0.000 0.426 135 L N 3.579 124.771 121.223 -0.051 0.000 2.343 135 L HA 0.644 4.985 4.340 0.000 0.000 0.278 135 L C -0.709 176.026 176.870 -0.224 0.000 0.996 135 L CA 0.006 54.736 54.840 -0.183 0.000 0.831 135 L CB 1.503 43.325 42.059 -0.394 0.000 1.232 135 L HN 0.672 nan 8.230 nan 0.000 0.413 136 D N 4.453 124.754 120.400 -0.166 0.000 2.280 136 D HA 0.250 4.890 4.640 0.000 0.000 0.243 136 D C 0.440 176.677 176.300 -0.106 0.000 1.129 136 D CA -0.007 53.930 54.000 -0.106 0.000 0.848 136 D CB 1.172 41.945 40.800 -0.045 0.000 1.107 136 D HN 0.660 nan 8.370 nan 0.000 0.471 137 L N 2.605 123.783 121.223 -0.074 0.000 2.640 137 L HA 0.351 4.691 4.340 0.000 0.000 0.230 137 L C 1.008 177.893 176.870 0.025 0.000 1.123 137 L CA -0.038 54.799 54.840 -0.006 0.000 0.900 137 L CB 0.065 42.120 42.059 -0.006 0.000 1.146 137 L HN 0.662 nan 8.230 nan 0.000 0.484 138 G N -0.046 108.760 108.800 0.009 0.000 3.110 138 G HA2 0.116 4.076 3.960 0.000 0.000 0.506 138 G HA3 0.116 4.076 3.960 0.000 0.000 0.506 138 G C 0.696 175.602 174.900 0.009 0.000 1.077 138 G CA -0.161 44.948 45.100 0.015 0.000 0.960 138 G HN 0.511 nan 8.290 nan 0.000 0.434 139 G N 0.778 109.580 108.800 0.002 0.000 2.234 139 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 139 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 139 G C 0.380 175.276 174.900 -0.006 0.000 0.987 139 G CA 1.438 46.538 45.100 -0.000 0.000 0.625 139 G HN 1.377 nan 8.290 nan 0.000 0.532 140 K N 0.240 120.633 120.400 -0.011 0.000 2.427 140 K HA 0.623 4.943 4.320 0.000 0.000 0.252 140 K C -0.663 175.908 176.600 -0.047 0.000 0.931 140 K CA -0.036 56.238 56.287 -0.021 0.000 0.793 140 K CB 2.339 34.836 32.500 -0.006 0.000 1.211 140 K HN 0.231 nan 8.250 nan 0.000 0.426 141 T N 2.204 116.720 114.554 -0.064 0.000 2.861 141 T HA 0.531 4.881 4.350 0.000 0.000 0.287 141 T C -0.894 173.717 174.700 -0.147 0.000 1.003 141 T CA -0.822 61.216 62.100 -0.104 0.000 0.977 141 T CB 0.530 69.347 68.868 -0.085 0.000 0.996 141 T HN 0.375 nan 8.240 nan 0.000 0.448 142 L N 4.165 125.242 121.223 -0.243 0.000 2.282 142 L HA 0.514 4.854 4.340 0.000 0.000 0.288 142 L C 0.328 176.848 176.870 -0.584 0.000 1.033 142 L CA -0.837 53.768 54.840 -0.392 0.000 0.807 142 L CB 1.700 43.473 42.059 -0.477 0.000 1.209 142 L HN 0.693 nan 8.230 nan 0.000 0.423 143 T N 2.404 116.661 114.554 -0.495 0.000 2.824 143 T HA 0.591 4.941 4.350 0.000 0.000 0.280 143 T C -0.471 173.945 174.700 -0.474 0.000 0.995 143 T CA -0.324 61.535 62.100 -0.402 0.000 1.009 143 T CB 0.941 69.724 68.868 -0.142 0.000 0.955 143 T HN 0.075 nan 8.240 nan 0.000 0.452 144 F N 2.248 122.242 119.950 0.073 0.000 2.422 144 F HA 0.687 5.214 4.527 0.000 0.000 0.333 144 F C -0.079 175.778 175.800 0.096 0.000 1.095 144 F CA -1.321 56.739 58.000 0.100 0.000 1.038 144 F CB 1.135 40.195 39.000 0.100 0.000 1.156 144 F HN 0.249 nan 8.300 nan 0.000 0.483 145 L N 2.804 124.201 121.223 0.290 0.000 2.406 145 L HA 0.431 4.771 4.340 0.000 0.000 0.270 145 L C -0.664 176.262 176.870 0.093 0.000 0.982 145 L CA -0.392 54.550 54.840 0.170 0.000 0.843 145 L CB 1.306 43.469 42.059 0.173 0.000 1.225 145 L HN 0.580 nan 8.230 nan 0.000 0.412 146 E N 2.301 122.531 120.200 0.051 0.000 2.384 146 E HA 0.279 4.629 4.350 0.000 0.000 0.266 146 E C -0.166 176.366 176.600 -0.113 0.000 1.012 146 E CA 0.441 56.839 56.400 -0.003 0.000 0.901 146 E CB 0.519 30.223 29.700 0.006 0.000 0.967 146 E HN 0.622 nan 8.360 nan 0.000 0.435 147 T N -0.004 114.460 114.554 -0.150 0.000 3.585 147 T HA 0.215 4.565 4.350 0.000 0.000 0.252 147 T C -2.129 172.513 174.700 -0.098 0.000 1.382 147 T CA -1.605 60.347 62.100 -0.247 0.000 1.584 147 T CB 0.620 69.147 68.868 -0.569 0.000 0.892 147 T HN 0.179 nan 8.240 nan 0.000 0.671 148 P HA -0.059 nan 4.420 nan 0.000 0.216 148 P C 0.952 178.212 177.300 -0.068 0.000 1.150 148 P CA 0.694 63.783 63.100 -0.018 0.000 0.837 148 P CB -0.150 31.526 31.700 -0.040 0.000 0.786 149 L N -2.182 118.935 121.223 -0.177 0.000 3.742 149 L HA -0.269 4.071 4.340 0.000 0.000 0.431 149 L C 1.255 177.943 176.870 -0.304 0.000 1.220 149 L CA 0.053 54.712 54.840 -0.302 0.000 0.863 149 L CB -2.074 39.670 42.059 -0.523 0.000 1.751 149 L HN -0.031 nan 8.230 nan 0.000 0.922 150 L N -0.967 120.105 121.223 -0.251 0.000 3.437 150 L HA -0.420 3.920 4.340 0.000 0.000 0.069 150 L C 1.752 178.420 176.870 -0.336 0.000 4.438 150 L CA 2.918 57.545 54.840 -0.355 0.000 0.479 150 L CB -0.956 40.807 42.059 -0.493 0.000 3.549 150 L HN 0.584 nan 8.230 nan 0.000 0.729 151 H N -2.752 116.291 119.070 -0.044 0.000 2.586 151 H HA 0.147 4.703 4.556 0.000 0.000 0.273 151 H C -0.094 175.447 175.328 0.356 0.000 0.997 151 H CA 0.539 56.644 56.048 0.096 0.000 1.177 151 H CB 0.019 29.825 29.762 0.073 0.000 1.471 151 H HN 0.423 nan 8.280 nan 0.000 0.538 152 W N 2.736 124.068 121.300 0.052 0.000 1.864 152 W HA 0.324 4.984 4.660 0.000 0.000 0.296 152 W C -1.929 174.607 176.519 0.028 0.000 0.794 152 W CA -2.978 54.399 57.345 0.052 0.000 2.180 152 W CB 0.310 29.798 29.460 0.047 0.000 2.332 152 W HN 0.063 nan 8.180 nan 0.000 0.417 153 P HA -0.110 nan 4.420 nan 0.000 0.233 153 P C 0.971 178.328 177.300 0.096 0.000 1.167 153 P CA 1.418 64.584 63.100 0.110 0.000 0.770 153 P CB 0.301 32.045 31.700 0.074 0.000 0.837 154 D N -1.345 119.130 120.400 0.125 0.000 2.305 154 D HA 0.009 4.649 4.640 0.000 0.000 0.206 154 D C 0.427 176.802 176.300 0.125 0.000 0.974 154 D CA 0.127 54.191 54.000 0.106 0.000 0.871 154 D CB -0.358 40.508 40.800 0.109 0.000 0.947 154 D HN -0.010 nan 8.370 nan 0.000 0.516 155 S N 0.609 116.408 115.700 0.166 0.000 2.579 155 S HA 0.400 4.870 4.470 0.000 0.000 0.275 155 S C 0.427 175.087 174.600 0.100 0.000 1.345 155 S CA -0.235 58.061 58.200 0.160 0.000 1.031 155 S CB 0.679 64.045 63.200 0.275 0.000 0.892 155 S HN 0.384 nan 8.310 nan 0.000 0.529 156 M N 0.798 120.465 119.600 0.111 0.000 2.578 156 M HA 0.640 5.120 4.480 0.000 0.000 0.276 156 M C -1.922 174.571 176.300 0.322 0.000 1.245 156 M CA -0.851 54.528 55.300 0.132 0.000 0.871 156 M CB 1.219 33.926 32.600 0.178 0.000 1.722 156 M HN 0.268 nan 8.290 nan 0.000 0.473 157 F N 0.750 120.799 119.950 0.164 0.000 2.397 157 F HA 0.654 5.181 4.527 0.000 0.000 0.331 157 F C 0.227 176.150 175.800 0.205 0.000 1.090 157 F CA -0.790 57.312 58.000 0.170 0.000 1.065 157 F CB 1.990 41.080 39.000 0.150 0.000 1.184 157 F HN 0.589 nan 8.300 nan 0.000 0.499 158 T N 4.359 119.146 114.554 0.388 0.000 2.779 158 T HA 0.532 4.882 4.350 0.000 0.000 0.280 158 T C -0.790 174.039 174.700 0.215 0.000 0.987 158 T CA -0.439 61.801 62.100 0.232 0.000 0.966 158 T CB 1.272 70.251 68.868 0.185 0.000 0.933 158 T HN 0.382 nan 8.240 nan 0.000 0.442 159 L N 4.296 125.542 121.223 0.038 0.000 2.305 159 L HA 0.601 4.941 4.340 0.000 0.000 0.284 159 L C -0.978 175.879 176.870 -0.022 0.000 1.013 159 L CA -0.978 53.867 54.840 0.007 0.000 0.819 159 L CB 1.138 43.185 42.059 -0.021 0.000 1.227 159 L HN 0.461 nan 8.230 nan 0.000 0.417 160 L N 4.481 125.717 121.223 0.022 0.000 2.288 160 L HA 0.331 4.671 4.340 0.000 0.000 0.283 160 L C 0.602 177.441 176.870 -0.051 0.000 1.072 160 L CA 0.368 55.217 54.840 0.015 0.000 0.862 160 L CB 0.534 42.673 42.059 0.133 0.000 1.245 160 L HN 0.604 nan 8.230 nan 0.000 0.432 161 D N 1.318 121.682 120.400 -0.060 0.000 2.317 161 D HA -0.077 4.563 4.640 0.000 0.000 0.211 161 D C 1.251 177.517 176.300 -0.057 0.000 0.966 161 D CA 0.647 54.609 54.000 -0.064 0.000 0.876 161 D CB 0.595 41.360 40.800 -0.058 0.000 0.927 161 D HN 0.570 nan 8.370 nan 0.000 0.519 162 E N 0.103 120.275 120.200 -0.047 0.000 2.299 162 E HA -0.055 4.295 4.350 0.000 0.000 0.193 162 E C 0.676 177.249 176.600 -0.044 0.000 0.998 162 E CA 0.602 56.978 56.400 -0.040 0.000 0.851 162 E CB 0.176 29.859 29.700 -0.028 0.000 0.795 162 E HN 0.393 nan 8.360 nan 0.000 0.492 163 D N -1.098 119.271 120.400 -0.052 0.000 2.367 163 D HA 0.121 4.761 4.640 0.000 0.000 0.207 163 D C 0.855 177.093 176.300 -0.103 0.000 1.034 163 D CA 0.643 54.601 54.000 -0.069 0.000 0.861 163 D CB 0.581 41.344 40.800 -0.061 0.000 0.943 163 D HN 0.170 nan 8.370 nan 0.000 0.515 164 G N 1.367 110.102 108.800 -0.109 0.000 2.283 164 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 164 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 164 G C 0.073 174.850 174.900 -0.206 0.000 1.029 164 G CA -0.096 44.921 45.100 -0.138 0.000 0.840 164 G HN 0.366 nan 8.290 nan 0.000 0.505 165 I N -0.004 120.410 120.570 -0.260 0.000 2.315 165 I HA 0.389 4.559 4.170 0.000 0.000 0.291 165 I C 0.317 176.110 176.117 -0.540 0.000 1.006 165 I CA -0.992 60.030 61.300 -0.463 0.000 1.265 165 I CB 1.444 39.067 38.000 -0.629 0.000 1.387 165 I HN 0.080 nan 8.210 nan 0.000 0.475 166 L N 8.077 128.987 121.223 -0.522 0.000 2.260 166 L HA 0.424 4.764 4.340 0.000 0.000 0.289 166 L C -0.974 175.545 176.870 -0.585 0.000 1.057 166 L CA 0.227 54.801 54.840 -0.443 0.000 0.811 166 L CB 0.212 42.054 42.059 -0.362 0.000 1.184 166 L HN 0.232 nan 8.230 nan 0.000 0.429 167 F N 3.722 123.544 119.950 -0.214 0.000 2.375 167 F HA 0.253 4.780 4.527 0.000 0.000 0.362 167 F C 1.316 177.017 175.800 -0.164 0.000 1.129 167 F CA -0.159 57.727 58.000 -0.189 0.000 1.154 167 F CB 0.751 39.679 39.000 -0.120 0.000 1.205 167 F HN 0.655 nan 8.300 nan 0.000 0.513 168 S N 1.869 117.514 115.700 -0.091 0.000 2.575 168 S HA 0.179 4.649 4.470 0.000 0.000 0.237 168 S C 0.543 175.189 174.600 0.077 0.000 0.975 168 S CA -0.120 57.838 58.200 -0.404 0.000 0.960 168 S CB -1.191 61.775 63.200 -0.390 0.000 0.822 168 S HN 0.865 nan 8.310 nan 0.000 0.472 169 N N 2.125 120.891 118.700 0.110 0.000 1.161 169 N HA -0.331 4.409 4.740 0.000 0.000 0.111 169 N C -0.138 175.450 175.510 0.130 0.000 0.779 169 N CA 1.754 54.745 53.050 -0.098 0.000 0.845 169 N CB -1.598 36.551 38.487 -0.563 0.000 1.034 169 N HN 0.105 nan 8.380 nan 0.000 0.629 170 D N -0.010 120.512 120.400 0.204 0.000 2.269 170 D HA 0.147 4.787 4.640 0.000 0.000 0.208 170 D C 0.671 177.274 176.300 0.506 0.000 0.963 170 D CA 1.274 55.523 54.000 0.415 0.000 0.864 170 D CB -0.784 40.224 40.800 0.346 0.000 0.936 170 D HN 0.802 nan 8.370 nan 0.000 0.505 171 A N -0.003 123.122 122.820 0.509 0.000 2.540 171 A HA 0.132 4.452 4.320 0.000 0.000 0.239 171 A C 0.104 177.624 177.584 -0.107 0.000 1.061 171 A CA -0.073 52.066 52.037 0.169 0.000 0.758 171 A CB -0.434 18.545 19.000 -0.035 0.000 0.991 171 A HN 0.252 nan 8.150 nan 0.000 0.502 172 F N -0.728 119.296 119.950 0.124 0.000 2.914 172 F HA -0.220 4.307 4.527 0.000 0.000 0.304 172 F C 1.262 177.139 175.800 0.128 0.000 0.712 172 F CA 0.671 58.628 58.000 -0.072 0.000 1.211 172 F CB -1.963 36.840 39.000 -0.329 0.000 1.515 172 F HN 0.909 nan 8.300 nan 0.000 0.350 173 G N -0.263 108.470 108.800 -0.112 0.000 2.599 173 G HA2 0.554 4.514 3.960 0.000 0.000 0.264 173 G HA3 0.554 4.514 3.960 0.000 0.000 0.264 173 G C -0.389 173.994 174.900 -0.862 0.000 1.200 173 G CA -0.212 44.554 45.100 -0.557 0.000 0.896 173 G HN 0.263 nan 8.290 nan 0.000 0.536 174 Q N -0.856 118.620 119.800 -0.541 0.000 2.353 174 Q HA 0.291 4.631 4.340 0.000 0.000 0.275 174 Q C -1.270 174.654 176.000 -0.127 0.000 1.029 174 Q CA -0.789 54.898 55.803 -0.192 0.000 0.848 174 Q CB 1.638 30.422 28.738 0.077 0.000 1.390 174 Q HN 0.586 nan 8.270 nan 0.000 0.401 175 H N 2.263 121.497 119.070 0.273 0.000 3.008 175 H HA 0.419 4.975 4.556 0.000 0.000 0.268 175 H C -0.766 174.641 175.328 0.132 0.000 1.323 175 H CA 0.144 56.303 56.048 0.186 0.000 1.401 175 H CB -0.133 29.744 29.762 0.193 0.000 1.556 175 H HN 0.403 nan 8.280 nan 0.000 0.502 176 L N 1.761 123.065 121.223 0.135 0.000 2.445 176 L HA 0.286 4.626 4.340 0.000 0.000 0.262 176 L C -0.546 176.297 176.870 -0.044 0.000 0.974 176 L CA -0.670 54.202 54.840 0.053 0.000 0.822 176 L CB 2.904 44.972 42.059 0.014 0.000 1.339 176 L HN 0.477 nan 8.230 nan 0.000 0.409 177 C N 3.114 122.362 119.300 -0.088 0.000 2.437 177 C HA 0.728 5.188 4.460 0.000 0.000 0.307 177 C C -0.255 174.573 174.990 -0.269 0.000 1.093 177 C CA -0.577 58.275 59.018 -0.277 0.000 1.463 177 C CB -1.027 26.489 27.740 -0.374 0.000 1.926 177 C HN 0.860 nan 8.230 nan 0.000 0.420 178 C N 6.113 125.257 119.300 -0.261 0.000 2.614 178 C HA 0.530 4.990 4.460 0.000 0.000 0.320 178 C C -1.011 173.874 174.990 -0.174 0.000 1.200 178 C CA -0.898 58.047 59.018 -0.122 0.000 1.700 178 C CB 1.766 29.453 27.740 -0.089 0.000 2.275 178 C HN 0.618 nan 8.230 nan 0.000 0.492 179 P HA -0.090 nan 4.420 nan 0.000 0.218 179 P C -0.151 177.079 177.300 -0.116 0.000 1.148 179 P CA 1.254 64.361 63.100 0.011 0.000 0.822 179 P CB 0.085 31.860 31.700 0.125 0.000 0.784 180 Q N -0.408 119.323 119.800 -0.116 0.000 2.304 180 Q HA 0.176 4.516 4.340 0.000 0.000 0.260 180 Q C 1.241 177.089 176.000 -0.252 0.000 0.965 180 Q CA 0.167 55.879 55.803 -0.152 0.000 0.898 180 Q CB 0.461 29.137 28.738 -0.104 0.000 1.196 180 Q HN -0.014 nan 8.270 nan 0.000 0.402 181 R N 1.515 121.838 120.500 -0.295 0.000 2.246 181 R HA 0.197 4.537 4.340 0.000 0.000 0.199 181 R C -0.062 176.058 176.300 -0.300 0.000 0.984 181 R CA 0.325 56.182 56.100 -0.405 0.000 1.015 181 R CB 0.090 30.098 30.300 -0.486 0.000 0.930 181 R HN 0.530 nan 8.270 nan 0.000 0.475 182 L N 1.522 122.605 121.223 -0.233 0.000 2.331 182 L HA 0.156 4.496 4.340 0.000 0.000 0.275 182 L C 1.401 178.118 176.870 -0.255 0.000 1.022 182 L CA -0.812 53.896 54.840 -0.220 0.000 0.812 182 L CB 1.354 43.321 42.059 -0.155 0.000 1.257 182 L HN -0.024 nan 8.230 nan 0.000 0.435 183 D N 1.987 122.183 120.400 -0.340 0.000 2.133 183 D HA -0.290 4.350 4.640 0.000 0.000 0.192 183 D C 1.556 177.725 176.300 -0.218 0.000 1.001 183 D CA 1.962 55.711 54.000 -0.418 0.000 0.844 183 D CB -0.176 40.270 40.800 -0.589 0.000 0.944 183 D HN 0.690 nan 8.370 nan 0.000 0.447 184 R N 0.282 120.699 120.500 -0.138 0.000 2.307 184 R HA 0.152 4.492 4.340 0.000 0.000 0.199 184 R C 1.463 177.724 176.300 -0.064 0.000 1.000 184 R CA 0.564 56.619 56.100 -0.074 0.000 1.023 184 R CB -0.375 29.895 30.300 -0.048 0.000 0.908 184 R HN 0.198 nan 8.270 nan 0.000 0.473 185 E N 1.331 121.480 120.200 -0.087 0.000 2.479 185 E HA 0.135 4.485 4.350 0.000 0.000 0.193 185 E C 0.547 177.116 176.600 -0.053 0.000 1.049 185 E CA 0.074 56.434 56.400 -0.067 0.000 0.870 185 E CB 0.257 29.908 29.700 -0.082 0.000 0.944 185 E HN 0.506 nan 8.360 nan 0.000 0.492 186 I N -2.957 117.578 120.570 -0.058 0.000 3.067 186 I HA 0.550 4.720 4.170 0.000 0.000 0.312 186 I C -2.722 173.394 176.117 -0.002 0.000 1.073 186 I CA -3.237 58.044 61.300 -0.030 0.000 1.016 186 I CB 1.352 39.324 38.000 -0.047 0.000 1.227 186 I HN -0.348 nan 8.210 nan 0.000 0.456 187 P HA 0.086 nan 4.420 nan 0.000 0.268 187 P C 0.285 177.637 177.300 0.085 0.000 1.204 187 P CA -0.028 63.114 63.100 0.070 0.000 0.768 187 P CB 0.680 32.444 31.700 0.105 0.000 0.842 188 E N 2.107 122.365 120.200 0.096 0.000 2.118 188 E HA -0.249 4.101 4.350 0.000 0.000 0.195 188 E C 1.318 178.005 176.600 0.144 0.000 0.992 188 E CA 1.301 57.767 56.400 0.109 0.000 0.804 188 E CB -0.204 29.564 29.700 0.114 0.000 0.741 188 E HN 0.553 nan 8.360 nan 0.000 0.458 189 Y N 1.322 121.674 120.300 0.086 0.000 2.097 189 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 189 Y C 2.093 178.062 175.900 0.117 0.000 1.152 189 Y CA 2.006 60.168 58.100 0.103 0.000 1.136 189 Y CB -0.301 38.210 38.460 0.084 0.000 0.975 189 Y HN -0.007 nan 8.280 nan 0.000 0.498 190 I N -0.520 120.144 120.570 0.158 0.000 2.127 190 I HA -0.320 3.850 4.170 0.000 0.000 0.241 190 I C 2.413 178.539 176.117 0.015 0.000 1.075 190 I CA 1.538 62.888 61.300 0.084 0.000 1.334 190 I CB -0.718 37.360 38.000 0.130 0.000 1.040 190 I HN 0.342 nan 8.210 nan 0.000 0.405 191 L N 0.519 121.759 121.223 0.029 0.000 1.990 191 L HA -0.263 4.077 4.340 0.000 0.000 0.213 191 L C 2.420 179.376 176.870 0.143 0.000 1.072 191 L CA 2.120 56.977 54.840 0.028 0.000 0.755 191 L CB -0.435 41.605 42.059 -0.032 0.000 0.889 191 L HN 0.159 nan 8.230 nan 0.000 0.432 192 M N -1.225 118.461 119.600 0.143 0.000 2.288 192 M HA -0.097 4.383 4.480 0.000 0.000 0.266 192 M C 1.971 178.368 176.300 0.161 0.000 1.072 192 M CA 1.336 56.785 55.300 0.248 0.000 1.132 192 M CB -1.355 31.380 32.600 0.225 0.000 1.386 192 M HN 0.367 nan 8.290 nan 0.000 0.432 193 D N 0.485 120.834 120.400 -0.084 0.000 2.149 193 D HA -0.009 4.631 4.640 0.000 0.000 0.201 193 D C 1.925 178.260 176.300 0.058 0.000 0.972 193 D CA 1.429 55.356 54.000 -0.122 0.000 0.835 193 D CB 0.272 40.818 40.800 -0.423 0.000 0.966 193 D HN 0.247 nan 8.370 nan 0.000 0.476 194 A N 0.340 123.230 122.820 0.117 0.000 1.930 194 A HA 0.107 4.427 4.320 0.000 0.000 0.217 194 A C 2.306 180.085 177.584 0.324 0.000 1.175 194 A CA 1.835 54.009 52.037 0.228 0.000 0.627 194 A CB -0.878 18.244 19.000 0.203 0.000 0.815 194 A HN 0.289 nan 8.150 nan 0.000 0.443 195 A N -0.092 122.941 122.820 0.355 0.000 1.898 195 A HA -0.151 4.169 4.320 0.000 0.000 0.216 195 A C 2.235 180.048 177.584 0.383 0.000 1.181 195 A CA 1.690 54.037 52.037 0.517 0.000 0.620 195 A CB -0.540 18.911 19.000 0.751 0.000 0.819 195 A HN 0.558 nan 8.150 nan 0.000 0.442 196 R N -0.020 120.557 120.500 0.128 0.000 2.096 196 R HA -0.220 4.120 4.340 0.000 0.000 0.240 196 R C 2.275 178.447 176.300 -0.213 0.000 1.139 196 R CA 2.187 58.015 56.100 -0.453 0.000 0.952 196 R CB -0.301 29.898 30.300 -0.168 0.000 0.854 196 R HN 0.536 nan 8.270 nan 0.000 0.436 197 K N -0.666 119.769 120.400 0.060 0.000 2.097 197 K HA -0.174 4.146 4.320 0.000 0.000 0.205 197 K C 1.964 178.748 176.600 0.306 0.000 1.050 197 K CA 1.503 57.864 56.287 0.123 0.000 0.938 197 K CB -0.227 32.356 32.500 0.139 0.000 0.718 197 K HN 0.177 nan 8.250 nan 0.000 0.442 198 F N 0.338 120.479 119.950 0.318 0.000 2.134 198 F HA -0.218 4.309 4.527 0.000 0.000 0.299 198 F C 2.115 178.050 175.800 0.226 0.000 1.097 198 F CA 1.517 59.748 58.000 0.384 0.000 1.264 198 F CB -0.304 38.885 39.000 0.315 0.000 1.001 198 F HN 0.097 nan 8.300 nan 0.000 0.479 199 Y N 0.264 120.689 120.300 0.208 0.000 2.114 199 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 199 Y C 2.453 178.256 175.900 -0.162 0.000 1.143 199 Y CA 1.763 59.812 58.100 -0.085 0.000 1.135 199 Y CB -0.764 37.424 38.460 -0.453 0.000 0.980 199 Y HN 0.066 nan 8.280 nan 0.000 0.499 200 A N 0.468 123.333 122.820 0.076 0.000 1.917 200 A HA -0.257 4.063 4.320 0.000 0.000 0.219 200 A C 1.997 179.545 177.584 -0.060 0.000 1.182 200 A CA 2.179 54.244 52.037 0.046 0.000 0.633 200 A CB -0.786 18.265 19.000 0.084 0.000 0.819 200 A HN 0.665 nan 8.150 nan 0.000 0.448 201 N N -1.111 117.592 118.700 0.006 0.000 2.415 201 N HA 0.121 4.861 4.740 0.000 0.000 0.176 201 N C 1.270 176.743 175.510 -0.062 0.000 1.042 201 N CA 1.043 54.109 53.050 0.026 0.000 0.902 201 N CB 0.196 38.829 38.487 0.243 0.000 0.986 201 N HN 0.482 nan 8.380 nan 0.000 0.447 202 L N -0.432 120.715 121.223 -0.127 0.000 2.803 202 L HA 0.275 4.615 4.340 0.000 0.000 0.246 202 L C 1.348 178.145 176.870 -0.122 0.000 1.100 202 L CA 0.131 54.901 54.840 -0.116 0.000 0.919 202 L CB 0.520 42.423 42.059 -0.260 0.000 1.285 202 L HN -0.037 nan 8.230 nan 0.000 0.522 203 I N -1.271 119.064 120.570 -0.392 0.000 4.139 203 I HA 0.040 4.210 4.170 0.000 0.000 0.320 203 I C 2.143 177.817 176.117 -0.738 0.000 1.290 203 I CA 0.527 61.419 61.300 -0.680 0.000 1.253 203 I CB -0.714 36.591 38.000 -1.159 0.000 1.122 203 I HN 0.055 nan 8.210 nan 0.000 0.421 204 T N 3.878 118.059 114.554 -0.622 0.000 2.594 204 T HA -0.137 4.213 4.350 0.000 0.000 0.266 204 T C -0.422 174.075 174.700 -0.339 0.000 1.070 204 T CA 2.177 64.037 62.100 -0.401 0.000 1.166 204 T CB -1.673 66.807 68.868 -0.646 0.000 0.862 204 T HN 0.274 nan 8.240 nan 0.000 0.436 205 P HA 0.085 nan 4.420 nan 0.000 0.230 205 P C 0.967 178.143 177.300 -0.208 0.000 1.158 205 P CA 0.847 63.805 63.100 -0.236 0.000 0.769 205 P CB -0.329 31.257 31.700 -0.190 0.000 0.807 206 L N -1.473 119.581 121.223 -0.281 0.000 2.628 206 L HA 0.181 4.521 4.340 0.000 0.000 0.229 206 L C 2.158 178.867 176.870 -0.268 0.000 1.137 206 L CA 0.041 54.693 54.840 -0.314 0.000 0.909 206 L CB -0.643 41.123 42.059 -0.488 0.000 1.137 206 L HN -0.138 nan 8.230 nan 0.000 0.470 207 S N 0.490 116.074 115.700 -0.194 0.000 2.374 207 S HA -0.161 4.309 4.470 0.000 0.000 0.227 207 S C 2.014 176.542 174.600 -0.120 0.000 1.037 207 S CA 1.323 59.467 58.200 -0.093 0.000 1.024 207 S CB -0.064 63.144 63.200 0.013 0.000 0.861 207 S HN 0.380 nan 8.310 nan 0.000 0.456 208 K N 1.063 121.391 120.400 -0.120 0.000 2.057 208 K HA 0.017 4.337 4.320 0.000 0.000 0.207 208 K C 2.027 178.541 176.600 -0.143 0.000 1.049 208 K CA 0.956 57.175 56.287 -0.113 0.000 0.931 208 K CB -0.692 31.751 32.500 -0.094 0.000 0.714 208 K HN 0.366 nan 8.250 nan 0.000 0.440 209 L N 0.541 121.658 121.223 -0.177 0.000 2.156 209 L HA -0.106 4.234 4.340 0.000 0.000 0.208 209 L C 2.413 179.149 176.870 -0.223 0.000 1.095 209 L CA 0.420 55.144 54.840 -0.192 0.000 0.770 209 L CB -0.430 41.492 42.059 -0.228 0.000 0.914 209 L HN -0.150 nan 8.230 nan 0.000 0.439 210 V N 0.006 119.752 119.914 -0.280 0.000 2.261 210 V HA -0.277 3.843 4.120 0.000 0.000 0.246 210 V C 2.397 178.139 176.094 -0.586 0.000 1.047 210 V CA 1.717 63.784 62.300 -0.388 0.000 1.015 210 V CB -0.374 31.239 31.823 -0.350 0.000 0.642 210 V HN 0.326 nan 8.190 nan 0.000 0.446 211 L N -0.528 120.432 121.223 -0.438 0.000 2.042 211 L HA -0.251 4.089 4.340 0.000 0.000 0.210 211 L C 2.592 179.395 176.870 -0.112 0.000 1.076 211 L CA 1.846 56.503 54.840 -0.305 0.000 0.749 211 L CB -0.663 41.311 42.059 -0.142 0.000 0.893 211 L HN 0.288 nan 8.230 nan 0.000 0.432 212 K N -0.159 120.182 120.400 -0.099 0.000 2.097 212 K HA -0.218 4.102 4.320 0.000 0.000 0.206 212 K C 2.190 178.798 176.600 0.012 0.000 1.049 212 K CA 1.129 57.394 56.287 -0.036 0.000 0.933 212 K CB -0.045 32.420 32.500 -0.059 0.000 0.717 212 K HN -0.052 nan 8.250 nan 0.000 0.442 213 K N 0.503 120.901 120.400 -0.003 0.000 2.097 213 K HA -0.093 4.227 4.320 0.000 0.000 0.206 213 K C 1.681 178.465 176.600 0.307 0.000 1.049 213 K CA 1.306 57.648 56.287 0.092 0.000 0.933 213 K CB -0.236 32.289 32.500 0.041 0.000 0.717 213 K HN -0.022 nan 8.250 nan 0.000 0.442 214 F N 1.482 121.477 119.950 0.075 0.000 2.134 214 F HA -0.141 4.386 4.527 0.000 0.000 0.299 214 F C 1.796 177.627 175.800 0.051 0.000 1.097 214 F CA 1.237 59.291 58.000 0.089 0.000 1.264 214 F CB -0.895 38.161 39.000 0.094 0.000 1.001 214 F HN 0.124 nan 8.300 nan 0.000 0.479 215 D N -0.279 120.258 120.400 0.228 0.000 2.144 215 D HA -0.150 4.490 4.640 0.000 0.000 0.200 215 D C 2.233 178.585 176.300 0.087 0.000 0.978 215 D CA 0.986 55.059 54.000 0.122 0.000 0.833 215 D CB -0.373 40.474 40.800 0.078 0.000 0.961 215 D HN 0.371 nan 8.370 nan 0.000 0.470 216 E N 0.563 120.816 120.200 0.089 0.000 2.047 216 E HA -0.130 4.220 4.350 0.000 0.000 0.191 216 E C 2.109 178.752 176.600 0.072 0.000 0.987 216 E CA 0.635 57.074 56.400 0.064 0.000 0.799 216 E CB 0.147 29.878 29.700 0.050 0.000 0.752 216 E HN -0.031 nan 8.360 nan 0.000 0.449 217 V N 1.584 121.562 119.914 0.106 0.000 2.252 217 V HA -0.320 3.800 4.120 0.000 0.000 0.249 217 V C 2.568 178.688 176.094 0.043 0.000 1.056 217 V CA 2.393 64.747 62.300 0.090 0.000 1.022 217 V CB -0.537 31.359 31.823 0.122 0.000 0.641 217 V HN 0.291 nan 8.190 nan 0.000 0.445 218 K N -0.385 120.040 120.400 0.041 0.000 2.103 218 K HA -0.264 4.056 4.320 0.000 0.000 0.207 218 K C 2.095 178.704 176.600 0.016 0.000 1.048 218 K CA 1.909 58.205 56.287 0.016 0.000 0.930 218 K CB -0.102 32.412 32.500 0.024 0.000 0.716 218 K HN 0.423 nan 8.250 nan 0.000 0.444 219 E N 0.407 120.623 120.200 0.027 0.000 2.208 219 E HA -0.058 4.292 4.350 0.000 0.000 0.193 219 E C 1.450 178.059 176.600 0.016 0.000 0.988 219 E CA 0.828 57.240 56.400 0.020 0.000 0.828 219 E CB 0.081 29.795 29.700 0.024 0.000 0.763 219 E HN 0.325 nan 8.360 nan 0.000 0.478 220 L N -0.947 120.288 121.223 0.020 0.000 2.599 220 L HA 0.224 4.564 4.340 0.000 0.000 0.230 220 L C 1.099 177.973 176.870 0.006 0.000 1.141 220 L CA 0.304 55.154 54.840 0.017 0.000 0.877 220 L CB -0.073 42.002 42.059 0.027 0.000 1.009 220 L HN 0.308 nan 8.230 nan 0.000 0.447 221 G N 0.618 109.419 108.800 0.001 0.000 2.298 221 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 221 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 221 G C 0.491 175.379 174.900 -0.019 0.000 1.075 221 G CA 0.324 45.417 45.100 -0.011 0.000 0.960 221 G HN 0.367 nan 8.290 nan 0.000 0.502 222 L N -1.143 120.070 121.223 -0.018 0.000 2.515 222 L HA 0.361 4.701 4.340 0.000 0.000 0.223 222 L C 2.702 179.537 176.870 -0.058 0.000 1.079 222 L CA -0.010 54.813 54.840 -0.029 0.000 0.857 222 L CB -0.138 41.918 42.059 -0.004 0.000 1.050 222 L HN 0.348 nan 8.230 nan 0.000 0.476 223 L N 0.879 122.064 121.223 -0.063 0.000 2.072 223 L HA -0.167 4.173 4.340 0.000 0.000 0.205 223 L C 2.507 179.313 176.870 -0.108 0.000 1.079 223 L CA 1.525 56.303 54.840 -0.103 0.000 0.752 223 L CB -0.054 41.944 42.059 -0.103 0.000 0.906 223 L HN 0.444 nan 8.230 nan 0.000 0.436 224 E N -0.327 119.824 120.200 -0.082 0.000 2.401 224 E HA -0.228 4.122 4.350 0.000 0.000 0.199 224 E C 1.406 177.957 176.600 -0.083 0.000 1.023 224 E CA 0.771 57.124 56.400 -0.078 0.000 0.859 224 E CB -0.073 29.592 29.700 -0.058 0.000 0.780 224 E HN 0.458 nan 8.360 nan 0.000 0.523 225 R N 0.885 121.332 120.500 -0.088 0.000 2.509 225 R HA 0.229 4.569 4.340 0.000 0.000 0.300 225 R C -0.254 175.976 176.300 -0.118 0.000 0.985 225 R CA -0.368 55.678 56.100 -0.090 0.000 1.092 225 R CB 0.121 30.377 30.300 -0.073 0.000 1.237 225 R HN 0.229 nan 8.270 nan 0.000 0.546 226 I N -1.060 119.424 120.570 -0.144 0.000 2.337 226 I HA 0.213 4.383 4.170 0.000 0.000 0.291 226 I C 0.876 176.888 176.117 -0.175 0.000 1.046 226 I CA -0.111 61.078 61.300 -0.185 0.000 1.324 226 I CB 1.438 39.291 38.000 -0.244 0.000 1.409 226 I HN -0.184 nan 8.210 nan 0.000 0.494 227 Q N 4.952 124.649 119.800 -0.171 0.000 2.392 227 Q HA 0.435 4.775 4.340 0.000 0.000 0.219 227 Q C 0.052 175.956 176.000 -0.160 0.000 0.895 227 Q CA 0.506 56.221 55.803 -0.147 0.000 0.929 227 Q CB 0.501 29.163 28.738 -0.127 0.000 1.077 227 Q HN 0.837 nan 8.270 nan 0.000 0.532 228 M N -0.121 119.355 119.600 -0.207 0.000 2.490 228 M HA 0.405 4.885 4.480 0.000 0.000 0.286 228 M C -1.962 174.167 176.300 -0.285 0.000 1.185 228 M CA -0.514 54.661 55.300 -0.208 0.000 0.912 228 M CB 1.562 34.042 32.600 -0.199 0.000 1.744 228 M HN -0.055 nan 8.290 nan 0.000 0.494 229 I N 3.549 123.990 120.570 -0.217 0.000 2.382 229 I HA 0.567 4.737 4.170 0.000 0.000 0.286 229 I C -0.258 175.782 176.117 -0.129 0.000 1.002 229 I CA -0.691 60.457 61.300 -0.253 0.000 1.135 229 I CB 1.987 39.764 38.000 -0.372 0.000 1.288 229 I HN 0.820 nan 8.210 nan 0.000 0.448 230 A N 9.346 131.983 122.820 -0.304 0.000 2.540 230 A HA 0.633 4.953 4.320 0.000 0.000 0.340 230 A C -2.502 175.107 177.584 0.043 0.000 1.424 230 A CA -1.433 50.463 52.037 -0.235 0.000 0.940 230 A CB -0.275 18.213 19.000 -0.853 0.000 1.149 230 A HN 0.338 nan 8.150 nan 0.000 0.505 231 P HA 0.270 nan 4.420 nan 0.000 0.279 231 P C 0.615 178.103 177.300 0.313 0.000 1.276 231 P CA -0.332 62.920 63.100 0.253 0.000 0.801 231 P CB 1.211 33.072 31.700 0.268 0.000 1.127 232 S N -1.918 113.901 115.700 0.198 0.000 2.527 232 S HA 0.042 4.512 4.470 0.000 0.000 0.222 232 S C 0.441 174.971 174.600 -0.117 0.000 0.985 232 S CA 0.413 58.645 58.200 0.053 0.000 0.921 232 S CB -0.530 62.531 63.200 -0.232 0.000 0.772 232 S HN 0.469 nan 8.310 nan 0.000 0.529 233 H N -0.648 118.549 119.070 0.213 0.000 2.851 233 H HA 0.509 5.065 4.556 0.000 0.000 0.372 233 H C 0.695 176.026 175.328 0.005 0.000 1.158 233 H CA -0.042 56.083 56.048 0.128 0.000 1.159 233 H CB 1.406 31.198 29.762 0.050 0.000 1.757 233 H HN 0.301 nan 8.280 nan 0.000 0.546 234 G N 2.007 110.868 108.800 0.102 0.000 2.525 234 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 234 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 234 G C -0.622 174.214 174.900 -0.107 0.000 1.238 234 G CA -0.615 44.469 45.100 -0.027 0.000 0.926 234 G HN 0.523 nan 8.290 nan 0.000 0.574 235 Q N 0.024 119.691 119.800 -0.221 0.000 2.340 235 Q HA 0.581 4.921 4.340 0.000 0.000 0.249 235 Q C 0.761 176.532 176.000 -0.381 0.000 0.957 235 Q CA -0.249 55.344 55.803 -0.351 0.000 0.882 235 Q CB 0.875 29.316 28.738 -0.496 0.000 1.235 235 Q HN 0.580 nan 8.270 nan 0.000 0.439 236 I N 1.223 121.619 120.570 -0.291 0.000 2.441 236 I HA 0.088 4.258 4.170 0.000 0.000 0.287 236 I C -0.303 175.640 176.117 -0.290 0.000 1.049 236 I CA -0.361 60.825 61.300 -0.189 0.000 1.381 236 I CB 0.437 38.397 38.000 -0.067 0.000 1.409 236 I HN 0.372 nan 8.210 nan 0.000 0.523 237 W N 5.210 126.433 121.300 -0.128 0.000 2.416 237 W HA 0.234 4.894 4.660 0.000 0.000 0.318 237 W C 1.469 177.885 176.519 -0.171 0.000 1.150 237 W CA -0.541 56.713 57.345 -0.152 0.000 1.392 237 W CB 0.727 30.062 29.460 -0.209 0.000 1.311 237 W HN 0.561 nan 8.180 nan 0.000 0.436 238 T N -2.533 112.041 114.554 0.033 0.000 3.081 238 T HA -0.060 4.290 4.350 0.000 0.000 0.255 238 T C 0.287 174.985 174.700 -0.004 0.000 1.113 238 T CA 0.350 62.437 62.100 -0.021 0.000 1.082 238 T CB 0.062 68.900 68.868 -0.049 0.000 0.939 238 T HN 0.213 nan 8.240 nan 0.000 0.506 239 D N 2.445 122.886 120.400 0.069 0.000 2.483 239 D HA 0.312 4.952 4.640 0.000 0.000 0.281 239 D C -1.703 174.599 176.300 0.003 0.000 1.174 239 D CA -2.619 51.405 54.000 0.040 0.000 0.938 239 D CB 1.493 42.339 40.800 0.078 0.000 1.002 239 D HN 0.066 nan 8.370 nan 0.000 0.501 240 P HA -0.122 nan 4.420 nan 0.000 0.220 240 P C 1.625 178.668 177.300 -0.429 0.000 1.148 240 P CA 0.573 63.476 63.100 -0.329 0.000 0.803 240 P CB 0.245 31.735 31.700 -0.350 0.000 0.782 241 M N -0.095 119.332 119.600 -0.288 0.000 2.229 241 M HA -0.092 4.388 4.480 0.000 0.000 0.264 241 M C 2.151 178.296 176.300 -0.259 0.000 1.063 241 M CA 1.327 56.465 55.300 -0.270 0.000 1.114 241 M CB -1.366 31.123 32.600 -0.185 0.000 1.387 241 M HN 0.005 nan 8.290 nan 0.000 0.420 242 K N 0.262 120.533 120.400 -0.215 0.000 2.032 242 K HA -0.202 4.118 4.320 0.000 0.000 0.209 242 K C 1.891 178.280 176.600 -0.351 0.000 1.048 242 K CA 1.423 57.599 56.287 -0.185 0.000 0.927 242 K CB -0.159 32.329 32.500 -0.020 0.000 0.712 242 K HN 0.160 nan 8.250 nan 0.000 0.441 243 I N 0.960 121.121 120.570 -0.682 0.000 2.584 243 I HA -0.081 4.089 4.170 0.000 0.000 0.255 243 I C 1.696 177.538 176.117 -0.458 0.000 1.145 243 I CA 0.813 61.602 61.300 -0.853 0.000 1.462 243 I CB 0.026 36.872 38.000 -1.923 0.000 1.102 243 I HN 0.199 nan 8.210 nan 0.000 0.433 244 I N 0.440 120.697 120.570 -0.523 0.000 2.179 244 I HA -0.294 3.876 4.170 0.000 0.000 0.242 244 I C 2.290 178.363 176.117 -0.073 0.000 1.088 244 I CA 1.529 62.644 61.300 -0.309 0.000 1.357 244 I CB -0.413 37.279 38.000 -0.513 0.000 1.051 244 I HN 0.242 nan 8.210 nan 0.000 0.409 245 E N 0.816 120.915 120.200 -0.168 0.000 2.077 245 E HA -0.214 4.136 4.350 0.000 0.000 0.193 245 E C 2.352 178.822 176.600 -0.217 0.000 0.989 245 E CA 1.257 57.574 56.400 -0.140 0.000 0.800 245 E CB -0.240 29.368 29.700 -0.152 0.000 0.746 245 E HN 0.525 nan 8.360 nan 0.000 0.452 246 A N 0.948 123.563 122.820 -0.342 0.000 1.865 246 A HA -0.225 4.095 4.320 0.000 0.000 0.217 246 A C 1.948 179.011 177.584 -0.869 0.000 1.191 246 A CA 1.460 53.024 52.037 -0.788 0.000 0.623 246 A CB -0.978 17.496 19.000 -0.877 0.000 0.826 246 A HN 0.243 nan 8.150 nan 0.000 0.444 247 Y N 0.913 120.994 120.300 -0.366 0.000 2.114 247 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 247 Y C 3.059 178.992 175.900 0.055 0.000 1.165 247 Y CA 1.916 60.082 58.100 0.110 0.000 1.148 247 Y CB -1.210 37.600 38.460 0.583 0.000 0.972 247 Y HN 0.334 nan 8.280 nan 0.000 0.504 248 T N -0.808 113.909 114.554 0.271 0.000 2.699 248 T HA -0.230 4.120 4.350 0.000 0.000 0.268 248 T C 2.184 176.869 174.700 -0.025 0.000 1.036 248 T CA 1.564 63.760 62.100 0.160 0.000 1.147 248 T CB -1.027 67.942 68.868 0.168 0.000 0.862 248 T HN 0.589 nan 8.240 nan 0.000 0.446 249 G N 0.205 108.896 108.800 -0.182 0.000 2.418 249 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 249 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 249 G C 1.312 176.115 174.900 -0.162 0.000 1.158 249 G CA 0.444 45.412 45.100 -0.221 0.000 0.771 249 G HN 0.443 nan 8.290 nan 0.000 0.545 250 W N 0.936 122.073 121.300 -0.272 0.000 2.388 250 W HA 0.192 4.852 4.660 0.000 0.000 0.294 250 W C 2.801 179.109 176.519 -0.351 0.000 1.212 250 W CA 0.658 57.700 57.345 -0.505 0.000 1.271 250 W CB -0.954 27.752 29.460 -1.257 0.000 1.126 250 W HN 0.315 nan 8.180 nan 0.000 0.535 251 A N -0.058 122.751 122.820 -0.019 0.000 2.119 251 A HA -0.068 4.252 4.320 0.000 0.000 0.216 251 A C 1.716 179.329 177.584 0.047 0.000 1.152 251 A CA 1.925 54.020 52.037 0.097 0.000 0.708 251 A CB -0.838 18.209 19.000 0.080 0.000 0.805 251 A HN 0.216 nan 8.150 nan 0.000 0.460 252 T N -5.484 109.087 114.554 0.028 0.000 3.085 252 T HA 0.441 4.791 4.350 0.000 0.000 0.264 252 T C 1.130 175.847 174.700 0.028 0.000 1.019 252 T CA 0.913 63.025 62.100 0.020 0.000 0.910 252 T CB 0.192 69.066 68.868 0.009 0.000 1.059 252 T HN 1.576 nan 8.240 nan 0.000 0.542 253 G N 2.430 111.262 108.800 0.054 0.000 2.147 253 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 253 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 253 G C 0.080 175.013 174.900 0.055 0.000 1.005 253 G CA -0.056 45.083 45.100 0.064 0.000 0.713 253 G HN 0.466 nan 8.290 nan 0.000 0.515 254 M N 0.825 120.451 119.600 0.044 0.000 2.292 254 M HA 0.448 4.928 4.480 0.000 0.000 0.342 254 M C 0.722 177.064 176.300 0.069 0.000 1.538 254 M CA -0.154 55.164 55.300 0.029 0.000 1.163 254 M CB 0.082 32.672 32.600 -0.017 0.000 1.823 254 M HN 0.700 nan 8.290 nan 0.000 0.462 255 V N 0.619 120.571 119.914 0.063 0.000 3.040 255 V HA 0.690 4.810 4.120 0.000 0.000 0.312 255 V C -0.233 175.897 176.094 0.060 0.000 1.115 255 V CA -1.134 61.214 62.300 0.080 0.000 0.998 255 V CB 2.424 34.290 31.823 0.072 0.000 1.042 255 V HN 0.608 nan 8.190 nan 0.000 0.433 256 D N 0.696 121.137 120.400 0.068 0.000 2.451 256 D HA 0.303 4.943 4.640 0.000 0.000 0.259 256 D C -0.104 176.223 176.300 0.046 0.000 1.201 256 D CA -0.318 53.714 54.000 0.054 0.000 1.028 256 D CB 0.867 41.704 40.800 0.061 0.000 1.095 256 D HN 0.768 nan 8.370 nan 0.000 0.539 257 E N 0.835 121.056 120.200 0.036 0.000 2.104 257 E HA 0.244 4.594 4.350 0.000 0.000 0.278 257 E C 0.104 176.722 176.600 0.028 0.000 1.127 257 E CA 0.216 56.632 56.400 0.027 0.000 0.897 257 E CB 0.831 30.542 29.700 0.018 0.000 1.043 257 E HN 0.121 nan 8.360 nan 0.000 0.410 258 R N 2.288 122.806 120.500 0.031 0.000 2.604 258 R HA 0.418 4.758 4.340 0.000 0.000 0.270 258 R C -1.902 174.416 176.300 0.030 0.000 1.052 258 R CA -0.592 55.528 56.100 0.033 0.000 0.902 258 R CB 1.684 32.015 30.300 0.052 0.000 1.233 258 R HN 0.288 nan 8.270 nan 0.000 0.455 259 V N 2.794 122.722 119.914 0.024 0.000 2.483 259 V HA 0.408 4.528 4.120 0.000 0.000 0.297 259 V C -0.521 175.598 176.094 0.043 0.000 1.027 259 V CA -0.632 61.683 62.300 0.025 0.000 0.855 259 V CB 2.158 33.980 31.823 -0.001 0.000 0.995 259 V HN 0.812 nan 8.190 nan 0.000 0.424 260 T N 4.611 119.206 114.554 0.069 0.000 2.749 260 T HA 0.535 4.885 4.350 0.000 0.000 0.287 260 T C -0.242 174.535 174.700 0.129 0.000 0.970 260 T CA -0.309 61.863 62.100 0.120 0.000 0.980 260 T CB 1.366 70.328 68.868 0.156 0.000 0.924 260 T HN 0.348 nan 8.240 nan 0.000 0.456 261 V N 5.536 125.543 119.914 0.154 0.000 2.398 261 V HA 0.547 4.667 4.120 0.000 0.000 0.286 261 V C -0.217 176.059 176.094 0.303 0.000 1.026 261 V CA -0.724 61.697 62.300 0.202 0.000 0.868 261 V CB 0.990 32.896 31.823 0.138 0.000 0.982 261 V HN 0.773 nan 8.190 nan 0.000 0.443 262 I N 6.431 127.195 120.570 0.324 0.000 2.533 262 I HA 0.678 4.848 4.170 0.000 0.000 0.290 262 I C -0.811 175.473 176.117 0.279 0.000 1.056 262 I CA -0.600 60.858 61.300 0.263 0.000 1.057 262 I CB 1.909 39.981 38.000 0.121 0.000 1.240 262 I HN 0.772 nan 8.210 nan 0.000 0.423 263 Y N 2.865 123.220 120.300 0.091 0.000 2.689 263 Y HA 0.738 5.288 4.550 0.000 0.000 0.333 263 Y C -2.012 173.881 175.900 -0.012 0.000 1.208 263 Y CA -1.044 57.050 58.100 -0.010 0.000 1.055 263 Y CB 1.528 40.033 38.460 0.076 0.000 1.304 263 Y HN 0.407 nan 8.280 nan 0.000 0.455 264 D N -0.034 120.318 120.400 -0.080 0.000 2.523 264 D HA 0.638 5.278 4.640 0.000 0.000 0.236 264 D C -1.507 174.800 176.300 0.011 0.000 1.094 264 D CA -0.015 53.873 54.000 -0.187 0.000 0.942 264 D CB 2.855 43.529 40.800 -0.211 0.000 1.447 264 D HN 0.815 nan 8.370 nan 0.000 0.479 265 T N 0.303 114.764 114.554 -0.155 0.000 2.840 265 T HA 0.399 4.749 4.350 0.000 0.000 0.317 265 T C 0.201 174.704 174.700 -0.328 0.000 1.401 265 T CA -0.287 61.731 62.100 -0.136 0.000 1.028 265 T CB 1.328 70.235 68.868 0.064 0.000 1.317 265 T HN 0.344 nan 8.240 nan 0.000 0.495 266 M N 0.515 119.943 119.600 -0.288 0.000 2.925 266 M HA 0.290 4.770 4.480 0.000 0.000 0.249 266 M C 1.221 177.444 176.300 -0.129 0.000 1.439 266 M CA 0.566 55.683 55.300 -0.306 0.000 1.217 266 M CB 0.321 32.661 32.600 -0.434 0.000 1.245 266 M HN 0.709 nan 8.290 nan 0.000 0.552 267 H N -0.762 118.266 119.070 -0.070 0.000 2.755 267 H HA 0.332 4.888 4.556 0.000 0.000 0.273 267 H C 1.078 176.370 175.328 -0.061 0.000 1.055 267 H CA 0.243 56.255 56.048 -0.060 0.000 1.191 267 H CB 0.804 30.537 29.762 -0.048 0.000 1.536 267 H HN 0.611 nan 8.280 nan 0.000 0.529 268 G N 0.210 109.032 108.800 0.037 0.000 2.213 268 G HA2 -0.357 3.603 3.960 0.000 0.000 0.236 268 G HA3 -0.357 3.603 3.960 0.000 0.000 0.236 268 G C 1.324 176.198 174.900 -0.042 0.000 0.991 268 G CA 0.538 45.627 45.100 -0.017 0.000 0.629 268 G HN 0.363 nan 8.290 nan 0.000 0.517 269 S N 0.249 115.949 115.700 -0.000 0.000 2.368 269 S HA -0.062 4.408 4.470 0.000 0.000 0.224 269 S C 2.361 176.959 174.600 -0.003 0.000 1.029 269 S CA 2.163 60.364 58.200 0.001 0.000 0.988 269 S CB -0.419 62.807 63.200 0.043 0.000 0.838 269 S HN 0.628 nan 8.310 nan 0.000 0.462 270 T N 1.768 116.329 114.554 0.011 0.000 2.833 270 T HA -0.104 4.247 4.350 0.000 0.000 0.269 270 T C 1.816 176.470 174.700 -0.076 0.000 1.054 270 T CA 1.198 63.331 62.100 0.056 0.000 1.135 270 T CB -0.168 68.728 68.868 0.048 0.000 0.869 270 T HN 0.373 nan 8.240 nan 0.000 0.466 271 R N 1.229 121.578 120.500 -0.251 0.000 2.066 271 R HA -0.060 4.280 4.340 0.000 0.000 0.232 271 R C 2.253 178.281 176.300 -0.453 0.000 1.131 271 R CA 1.404 57.156 56.100 -0.580 0.000 0.955 271 R CB -0.058 30.026 30.300 -0.361 0.000 0.851 271 R HN 0.291 nan 8.270 nan 0.000 0.432 272 K N 0.151 120.375 120.400 -0.294 0.000 2.032 272 K HA -0.157 4.163 4.320 0.000 0.000 0.209 272 K C 2.221 178.750 176.600 -0.119 0.000 1.048 272 K CA 2.195 58.354 56.287 -0.214 0.000 0.927 272 K CB -0.196 32.231 32.500 -0.122 0.000 0.712 272 K HN 0.240 nan 8.250 nan 0.000 0.441 273 M N 0.452 120.002 119.600 -0.082 0.000 2.106 273 M HA -0.213 4.267 4.480 0.000 0.000 0.259 273 M C 2.443 178.572 176.300 -0.284 0.000 1.068 273 M CA 1.802 57.036 55.300 -0.110 0.000 1.100 273 M CB -0.463 32.165 32.600 0.047 0.000 1.351 273 M HN 0.247 nan 8.290 nan 0.000 0.404 274 A N -0.680 122.017 122.820 -0.205 0.000 1.930 274 A HA -0.161 4.159 4.320 0.000 0.000 0.217 274 A C 1.799 179.337 177.584 -0.077 0.000 1.175 274 A CA 1.359 53.271 52.037 -0.208 0.000 0.627 274 A CB -1.128 17.765 19.000 -0.179 0.000 0.815 274 A HN 0.550 nan 8.150 nan 0.000 0.443 275 H N -0.814 118.135 119.070 -0.202 0.000 2.357 275 H HA -0.048 4.508 4.556 0.000 0.000 0.301 275 H C 2.591 177.857 175.328 -0.103 0.000 1.082 275 H CA 0.892 56.866 56.048 -0.123 0.000 1.342 275 H CB 0.024 29.732 29.762 -0.090 0.000 1.389 275 H HN 0.566 nan 8.280 nan 0.000 0.511 276 A N 1.252 124.089 122.820 0.028 0.000 1.902 276 A HA -0.133 4.187 4.320 0.000 0.000 0.217 276 A C 2.463 179.994 177.584 -0.088 0.000 1.181 276 A CA 1.120 53.172 52.037 0.027 0.000 0.623 276 A CB -0.718 18.303 19.000 0.035 0.000 0.818 276 A HN 0.265 nan 8.150 nan 0.000 0.443 277 I N -0.217 120.232 120.570 -0.201 0.000 2.163 277 I HA -0.314 3.856 4.170 0.000 0.000 0.243 277 I C 2.958 178.928 176.117 -0.245 0.000 1.085 277 I CA 1.212 62.347 61.300 -0.276 0.000 1.347 277 I CB -0.297 37.444 38.000 -0.430 0.000 1.044 277 I HN 0.363 nan 8.210 nan 0.000 0.408 278 A N -0.044 122.662 122.820 -0.189 0.000 1.972 278 A HA -0.243 4.077 4.320 0.000 0.000 0.219 278 A C 2.169 179.641 177.584 -0.187 0.000 1.169 278 A CA 1.824 53.763 52.037 -0.164 0.000 0.635 278 A CB -0.471 18.444 19.000 -0.142 0.000 0.810 278 A HN 0.381 nan 8.150 nan 0.000 0.446 279 E N 0.035 120.129 120.200 -0.178 0.000 2.051 279 E HA -0.053 4.297 4.350 0.000 0.000 0.192 279 E C 2.062 178.363 176.600 -0.499 0.000 0.991 279 E CA 1.495 57.799 56.400 -0.160 0.000 0.799 279 E CB -0.793 28.944 29.700 0.062 0.000 0.748 279 E HN 0.413 nan 8.360 nan 0.000 0.449 280 G N 0.287 108.513 108.800 -0.956 0.000 2.446 280 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 280 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 280 G C 1.714 176.227 174.900 -0.645 0.000 1.168 280 G CA 1.300 45.513 45.100 -1.477 0.000 0.771 280 G HN 0.445 nan 8.290 nan 0.000 0.551 281 A N 0.520 123.108 122.820 -0.386 0.000 1.902 281 A HA 0.012 4.332 4.320 0.000 0.000 0.217 281 A C 2.468 179.953 177.584 -0.166 0.000 1.181 281 A CA 1.857 53.765 52.037 -0.215 0.000 0.623 281 A CB -0.379 18.530 19.000 -0.151 0.000 0.818 281 A HN 0.386 nan 8.150 nan 0.000 0.443 282 M N 0.468 119.966 119.600 -0.170 0.000 2.159 282 M HA -0.161 4.319 4.480 0.000 0.000 0.263 282 M C 2.396 178.649 176.300 -0.078 0.000 1.063 282 M CA 1.754 56.992 55.300 -0.103 0.000 1.110 282 M CB -0.388 32.161 32.600 -0.084 0.000 1.374 282 M HN 0.662 nan 8.290 nan 0.000 0.411 283 S N -0.267 115.367 115.700 -0.111 0.000 2.469 283 S HA -0.103 4.367 4.470 0.000 0.000 0.238 283 S C 1.413 176.005 174.600 -0.013 0.000 0.998 283 S CA 0.907 59.097 58.200 -0.016 0.000 0.957 283 S CB -0.333 62.916 63.200 0.083 0.000 0.764 283 S HN 0.439 nan 8.310 nan 0.000 0.514 284 E N 0.740 120.910 120.200 -0.049 0.000 2.479 284 E HA 0.214 4.564 4.350 0.000 0.000 0.193 284 E C 1.314 177.904 176.600 -0.017 0.000 1.049 284 E CA 0.482 56.865 56.400 -0.027 0.000 0.870 284 E CB 0.036 29.711 29.700 -0.041 0.000 0.944 284 E HN 0.720 nan 8.360 nan 0.000 0.492 285 G N 1.613 110.402 108.800 -0.018 0.000 2.143 285 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 285 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 285 G C 0.580 175.475 174.900 -0.009 0.000 0.981 285 G CA 0.536 45.630 45.100 -0.009 0.000 0.665 285 G HN 0.283 nan 8.290 nan 0.000 0.528 286 V N -1.997 117.906 119.914 -0.018 0.000 2.863 286 V HA 0.756 4.876 4.120 0.000 0.000 0.307 286 V C 0.506 176.593 176.094 -0.011 0.000 1.061 286 V CA -0.758 61.536 62.300 -0.011 0.000 1.024 286 V CB 1.799 33.614 31.823 -0.013 0.000 1.049 286 V HN 0.172 nan 8.190 nan 0.000 0.471 287 D N 1.607 122.009 120.400 0.004 0.000 2.382 287 D HA 0.436 5.076 4.640 0.000 0.000 0.245 287 D C -0.545 175.754 176.300 -0.002 0.000 1.120 287 D CA 0.358 54.362 54.000 0.007 0.000 0.890 287 D CB 1.265 42.082 40.800 0.029 0.000 1.201 287 D HN 0.607 nan 8.370 nan 0.000 0.433 288 V N 4.938 124.843 119.914 -0.015 0.000 2.709 288 V HA 0.523 4.643 4.120 0.000 0.000 0.308 288 V C -0.047 176.025 176.094 -0.037 0.000 1.062 288 V CA -0.906 61.377 62.300 -0.028 0.000 0.901 288 V CB 1.959 33.747 31.823 -0.058 0.000 1.003 288 V HN 0.471 nan 8.190 nan 0.000 0.425 289 R N 2.715 123.199 120.500 -0.027 0.000 2.670 289 R HA 0.806 5.146 4.340 0.000 0.000 0.289 289 R C -1.550 174.680 176.300 -0.116 0.000 0.965 289 R CA -0.695 55.349 56.100 -0.093 0.000 0.899 289 R CB 2.441 32.744 30.300 0.005 0.000 1.173 289 R HN 0.469 nan 8.270 nan 0.000 0.456 290 V N 3.666 123.421 119.914 -0.265 0.000 2.525 290 V HA 0.426 4.546 4.120 0.000 0.000 0.299 290 V C -1.257 174.673 176.094 -0.273 0.000 1.034 290 V CA -0.852 61.374 62.300 -0.122 0.000 0.863 290 V CB 1.403 33.204 31.823 -0.036 0.000 0.999 290 V HN 0.592 nan 8.190 nan 0.000 0.423 291 Y N 2.432 122.798 120.300 0.110 0.000 2.468 291 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 291 Y C 0.175 176.010 175.900 -0.109 0.000 1.021 291 Y CA -0.650 57.464 58.100 0.024 0.000 1.079 291 Y CB 1.973 40.434 38.460 0.003 0.000 1.226 291 Y HN 0.691 nan 8.280 nan 0.000 0.460 292 C N 5.183 124.453 119.300 -0.049 0.000 2.319 292 C HA 0.428 4.888 4.460 0.000 0.000 0.323 292 C C 1.284 176.160 174.990 -0.189 0.000 1.277 292 C CA -0.663 58.104 59.018 -0.419 0.000 1.517 292 C CB -0.965 26.563 27.740 -0.354 0.000 2.206 292 C HN 1.062 nan 8.230 nan 0.000 0.486 293 L N 2.982 124.072 121.223 -0.221 0.000 2.261 293 L HA -0.106 4.234 4.340 0.000 0.000 0.216 293 L C 2.228 179.083 176.870 -0.026 0.000 1.114 293 L CA 1.391 56.178 54.840 -0.087 0.000 0.777 293 L CB -0.620 41.404 42.059 -0.059 0.000 0.910 293 L HN 0.884 nan 8.230 nan 0.000 0.440 294 H N -0.144 118.851 119.070 -0.125 0.000 2.423 294 H HA -0.103 4.453 4.556 0.000 0.000 0.297 294 H C 2.021 177.328 175.328 -0.036 0.000 1.075 294 H CA 1.427 57.436 56.048 -0.065 0.000 1.342 294 H CB 0.447 30.157 29.762 -0.088 0.000 1.395 294 H HN 0.228 nan 8.280 nan 0.000 0.530 295 E N -0.418 119.784 120.200 0.003 0.000 2.290 295 E HA 0.074 4.424 4.350 0.000 0.000 0.199 295 E C -0.217 176.381 176.600 -0.002 0.000 0.912 295 E CA 0.162 56.562 56.400 0.001 0.000 0.924 295 E CB 0.541 30.276 29.700 0.059 0.000 0.901 295 E HN 0.434 nan 8.360 nan 0.000 0.487 296 D N 1.617 122.025 120.400 0.013 0.000 2.163 296 D HA 0.193 4.833 4.640 0.000 0.000 0.248 296 D C -0.561 175.715 176.300 -0.041 0.000 1.035 296 D CA -0.333 53.689 54.000 0.038 0.000 0.872 296 D CB 1.740 42.646 40.800 0.176 0.000 1.183 296 D HN -0.123 nan 8.370 nan 0.000 0.445 297 D N -0.250 120.114 120.400 -0.060 0.000 2.341 297 D HA 0.042 4.682 4.640 0.000 0.000 0.245 297 D C 1.633 177.838 176.300 -0.159 0.000 1.106 297 D CA -0.419 53.516 54.000 -0.108 0.000 0.905 297 D CB 1.005 41.746 40.800 -0.099 0.000 1.202 297 D HN 0.312 nan 8.370 nan 0.000 0.426 298 R N 1.154 121.544 120.500 -0.183 0.000 2.152 298 R HA -0.144 4.196 4.340 0.000 0.000 0.232 298 R C 1.596 177.827 176.300 -0.114 0.000 1.117 298 R CA 1.640 57.634 56.100 -0.177 0.000 0.981 298 R CB -0.580 29.532 30.300 -0.313 0.000 0.870 298 R HN 0.398 nan 8.270 nan 0.000 0.451 299 S N 0.354 115.952 115.700 -0.170 0.000 2.436 299 S HA -0.026 4.444 4.470 0.000 0.000 0.228 299 S C 1.638 176.127 174.600 -0.185 0.000 1.014 299 S CA 0.475 58.574 58.200 -0.167 0.000 0.950 299 S CB 0.134 63.099 63.200 -0.392 0.000 0.784 299 S HN 0.300 nan 8.310 nan 0.000 0.504 300 E N 1.623 121.707 120.200 -0.194 0.000 2.107 300 E HA 0.095 4.445 4.350 0.000 0.000 0.191 300 E C 2.094 178.483 176.600 -0.352 0.000 0.982 300 E CA 0.766 57.055 56.400 -0.185 0.000 0.809 300 E CB -0.402 29.236 29.700 -0.103 0.000 0.756 300 E HN 0.606 nan 8.360 nan 0.000 0.459 301 I N 1.247 121.512 120.570 -0.509 0.000 2.163 301 I HA -0.235 3.935 4.170 0.000 0.000 0.243 301 I C 2.589 178.566 176.117 -0.234 0.000 1.085 301 I CA 1.309 62.226 61.300 -0.638 0.000 1.347 301 I CB -0.538 37.192 38.000 -0.451 0.000 1.044 301 I HN 0.009 nan 8.210 nan 0.000 0.408 302 V N -1.123 118.764 119.914 -0.045 0.000 2.667 302 V HA -0.188 3.932 4.120 0.000 0.000 0.252 302 V C 2.424 178.591 176.094 0.123 0.000 1.065 302 V CA 1.480 63.860 62.300 0.133 0.000 1.083 302 V CB -0.832 31.177 31.823 0.310 0.000 0.692 302 V HN 0.385 nan 8.190 nan 0.000 0.468 303 K N 0.347 120.761 120.400 0.023 0.000 2.044 303 K HA -0.270 4.050 4.320 0.000 0.000 0.210 303 K C 1.886 178.497 176.600 0.017 0.000 1.049 303 K CA 2.341 58.630 56.287 0.004 0.000 0.927 303 K CB -0.312 32.181 32.500 -0.013 0.000 0.713 303 K HN 0.513 nan 8.250 nan 0.000 0.443 304 D N 0.504 120.920 120.400 0.026 0.000 2.183 304 D HA -0.057 4.583 4.640 0.000 0.000 0.203 304 D C 1.927 178.240 176.300 0.022 0.000 0.969 304 D CA 0.749 54.797 54.000 0.079 0.000 0.842 304 D CB -0.024 40.910 40.800 0.223 0.000 0.957 304 D HN 0.282 nan 8.370 nan 0.000 0.484 305 I N 0.515 121.052 120.570 -0.056 0.000 2.208 305 I HA -0.256 3.914 4.170 0.000 0.000 0.245 305 I C 2.329 178.271 176.117 -0.292 0.000 1.097 305 I CA 0.460 61.630 61.300 -0.217 0.000 1.363 305 I CB -0.163 37.600 38.000 -0.395 0.000 1.051 305 I HN 0.040 nan 8.210 nan 0.000 0.413 306 L N 0.956 122.117 121.223 -0.104 0.000 2.051 306 L HA -0.235 4.105 4.340 0.000 0.000 0.214 306 L C 2.093 178.995 176.870 0.054 0.000 1.076 306 L CA 2.016 56.913 54.840 0.094 0.000 0.758 306 L CB -0.590 41.510 42.059 0.069 0.000 0.890 306 L HN 0.218 nan 8.230 nan 0.000 0.433 307 E N -0.599 119.628 120.200 0.046 0.000 2.437 307 E HA 0.181 4.531 4.350 0.000 0.000 0.189 307 E C 0.097 176.739 176.600 0.070 0.000 1.054 307 E CA 0.061 56.521 56.400 0.099 0.000 0.874 307 E CB 0.135 29.910 29.700 0.126 0.000 1.011 307 E HN 0.388 nan 8.360 nan 0.000 0.474 308 S N -0.625 115.092 115.700 0.028 0.000 2.472 308 S HA 0.444 4.914 4.470 0.000 0.000 0.303 308 S C 1.032 175.643 174.600 0.018 0.000 1.099 308 S CA -0.524 57.692 58.200 0.027 0.000 1.077 308 S CB 1.934 65.148 63.200 0.024 0.000 1.031 308 S HN 0.254 nan 8.310 nan 0.000 0.487 309 G N 1.005 109.824 108.800 0.031 0.000 2.551 309 G HA2 0.455 4.415 3.960 0.000 0.000 0.216 309 G HA3 0.455 4.415 3.960 0.000 0.000 0.216 309 G C 0.224 175.152 174.900 0.045 0.000 1.137 309 G CA 0.456 45.574 45.100 0.030 0.000 0.798 309 G HN 0.935 nan 8.290 nan 0.000 0.536 310 A N -0.338 122.514 122.820 0.054 0.000 2.549 310 A HA 0.728 5.048 4.320 0.000 0.000 0.297 310 A C -1.001 176.626 177.584 0.072 0.000 1.061 310 A CA -0.753 51.329 52.037 0.074 0.000 0.690 310 A CB 1.340 20.370 19.000 0.050 0.000 1.287 310 A HN 0.697 nan 8.150 nan 0.000 0.402 311 I N -1.562 119.056 120.570 0.079 0.000 2.934 311 I HA 0.964 5.134 4.170 0.000 0.000 0.306 311 I C -0.297 175.851 176.117 0.051 0.000 1.110 311 I CA -1.141 60.184 61.300 0.041 0.000 1.019 311 I CB 2.428 40.403 38.000 -0.043 0.000 1.227 311 I HN 0.907 nan 8.210 nan 0.000 0.434 312 A N 4.783 127.661 122.820 0.098 0.000 2.343 312 A HA 0.803 5.123 4.320 0.000 0.000 0.308 312 A C -1.517 176.242 177.584 0.292 0.000 1.092 312 A CA -0.489 51.674 52.037 0.210 0.000 0.751 312 A CB 1.499 20.621 19.000 0.203 0.000 1.203 312 A HN 0.749 nan 8.150 nan 0.000 0.452 313 L N 2.401 123.746 121.223 0.202 0.000 2.356 313 L HA 0.866 5.206 4.340 0.000 0.000 0.277 313 L C 0.066 176.693 176.870 -0.405 0.000 0.996 313 L CA 0.114 54.941 54.840 -0.022 0.000 0.822 313 L CB 1.846 43.846 42.059 -0.098 0.000 1.256 313 L HN 0.879 nan 8.230 nan 0.000 0.413 314 G N 3.414 111.750 108.800 -0.773 0.000 2.682 314 G HA2 0.868 4.828 3.960 0.000 0.000 0.300 314 G HA3 0.868 4.828 3.960 0.000 0.000 0.300 314 G C -1.900 172.677 174.900 -0.538 0.000 1.391 314 G CA -0.115 44.137 45.100 -1.414 0.000 0.990 314 G HN 0.991 nan 8.290 nan 0.000 0.501 315 A N 2.849 125.460 122.820 -0.348 0.000 2.589 315 A HA 0.948 5.268 4.320 0.000 0.000 0.296 315 A C -3.020 174.518 177.584 -0.075 0.000 1.062 315 A CA -1.238 50.726 52.037 -0.121 0.000 0.686 315 A CB 2.191 21.169 19.000 -0.038 0.000 1.282 315 A HN 0.561 nan 8.150 nan 0.000 0.404 316 P HA 0.384 nan 4.420 nan 0.000 0.275 316 P C -0.256 177.048 177.300 0.007 0.000 1.266 316 P CA 0.097 63.185 63.100 -0.019 0.000 0.793 316 P CB 0.541 32.218 31.700 -0.039 0.000 1.074 317 T N 0.948 115.494 114.554 -0.014 0.000 2.837 317 T HA 0.545 4.895 4.350 0.000 0.000 0.285 317 T C 0.027 174.697 174.700 -0.051 0.000 0.984 317 T CA -0.101 61.988 62.100 -0.019 0.000 1.049 317 T CB 0.116 68.971 68.868 -0.021 0.000 0.947 317 T HN 0.288 nan 8.240 nan 0.000 0.472 318 I N 3.697 124.232 120.570 -0.059 0.000 2.503 318 I HA 0.271 4.441 4.170 0.000 0.000 0.282 318 I C -0.986 175.085 176.117 -0.076 0.000 1.059 318 I CA -0.752 60.458 61.300 -0.151 0.000 1.081 318 I CB 0.597 38.534 38.000 -0.105 0.000 1.210 318 I HN 0.692 nan 8.210 nan 0.000 0.450 319 Y N 6.692 126.995 120.300 0.006 0.000 2.967 319 Y HA -0.304 4.246 4.550 0.000 0.000 0.208 319 Y C 0.913 176.812 175.900 -0.002 0.000 1.214 319 Y CA 1.162 59.263 58.100 0.002 0.000 0.915 319 Y CB -1.791 36.668 38.460 -0.003 0.000 1.218 319 Y HN 0.811 nan 8.280 nan 0.000 0.472 320 D N -2.859 117.605 120.400 0.106 0.000 2.876 320 D HA -0.165 4.475 4.640 0.000 0.000 0.196 320 D C 0.100 176.424 176.300 0.039 0.000 1.014 320 D CA 1.397 55.436 54.000 0.065 0.000 1.012 320 D CB -0.420 40.421 40.800 0.068 0.000 1.080 320 D HN 0.560 nan 8.370 nan 0.000 0.438 321 E N 0.250 120.471 120.200 0.035 0.000 2.263 321 E HA 0.520 4.870 4.350 0.000 0.000 0.264 321 E C -2.430 174.172 176.600 0.004 0.000 0.923 321 E CA -1.773 54.636 56.400 0.015 0.000 0.802 321 E CB 1.533 31.240 29.700 0.012 0.000 1.228 321 E HN -0.043 nan 8.360 nan 0.000 0.417 322 P HA -0.009 nan 4.420 nan 0.000 0.270 322 P C -0.245 177.072 177.300 0.028 0.000 1.223 322 P CA -0.165 62.943 63.100 0.013 0.000 0.785 322 P CB 0.142 31.843 31.700 0.002 0.000 0.923 323 Y N 4.138 124.406 120.300 -0.053 0.000 2.969 323 Y HA -0.096 4.454 4.550 0.000 0.000 0.339 323 Y C -0.856 175.025 175.900 -0.032 0.000 1.272 323 Y CA -0.527 57.545 58.100 -0.046 0.000 1.577 323 Y CB -0.226 38.204 38.460 -0.050 0.000 1.234 323 Y HN 0.411 nan 8.280 nan 0.000 0.590 324 P HA -0.227 nan 4.420 nan 0.000 0.219 324 P C 1.389 178.625 177.300 -0.106 0.000 1.146 324 P CA 2.068 65.016 63.100 -0.253 0.000 0.808 324 P CB -0.094 31.414 31.700 -0.319 0.000 0.779 325 S N 0.327 116.019 115.700 -0.012 0.000 2.419 325 S HA -0.149 4.321 4.470 0.000 0.000 0.235 325 S C 2.026 176.651 174.600 0.042 0.000 1.019 325 S CA 1.501 59.744 58.200 0.071 0.000 0.982 325 S CB -1.966 61.348 63.200 0.189 0.000 0.789 325 S HN 0.198 nan 8.310 nan 0.000 0.490 326 V N 0.522 120.466 119.914 0.049 0.000 2.809 326 V HA 0.213 4.333 4.120 0.000 0.000 0.256 326 V C 2.230 178.326 176.094 0.003 0.000 1.080 326 V CA 1.496 63.804 62.300 0.014 0.000 1.102 326 V CB -1.547 30.276 31.823 0.001 0.000 0.705 326 V HN 0.460 nan 8.190 nan 0.000 0.475 327 G N 0.131 108.929 108.800 -0.003 0.000 2.408 327 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 327 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 327 G C 1.395 176.299 174.900 0.006 0.000 1.150 327 G CA 0.895 45.993 45.100 -0.003 0.000 0.776 327 G HN 0.577 nan 8.290 nan 0.000 0.542 328 D N 0.504 120.902 120.400 -0.003 0.000 2.078 328 D HA -0.118 4.522 4.640 0.000 0.000 0.193 328 D C 2.480 178.794 176.300 0.023 0.000 0.990 328 D CA 1.036 55.032 54.000 -0.007 0.000 0.827 328 D CB -0.212 40.566 40.800 -0.037 0.000 0.975 328 D HN 0.183 nan 8.370 nan 0.000 0.451 329 L N 0.873 122.109 121.223 0.022 0.000 2.046 329 L HA -0.113 4.227 4.340 0.000 0.000 0.208 329 L C 2.544 179.478 176.870 0.107 0.000 1.077 329 L CA 1.314 56.195 54.840 0.068 0.000 0.747 329 L CB -0.638 41.436 42.059 0.024 0.000 0.896 329 L HN 0.100 nan 8.230 nan 0.000 0.432 330 L N -1.304 119.953 121.223 0.057 0.000 2.083 330 L HA -0.250 4.090 4.340 0.000 0.000 0.209 330 L C 2.604 179.527 176.870 0.088 0.000 1.083 330 L CA 1.849 56.724 54.840 0.058 0.000 0.752 330 L CB -0.517 41.557 42.059 0.025 0.000 0.899 330 L HN 0.437 nan 8.230 nan 0.000 0.433 331 M N -1.585 118.068 119.600 0.088 0.000 2.099 331 M HA -0.259 4.221 4.480 0.000 0.000 0.262 331 M C 2.415 178.802 176.300 0.145 0.000 1.067 331 M CA 1.705 57.059 55.300 0.092 0.000 1.124 331 M CB -0.251 32.390 32.600 0.068 0.000 1.353 331 M HN 0.113 nan 8.290 nan 0.000 0.410 332 Y N 1.329 121.637 120.300 0.015 0.000 2.081 332 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 332 Y C 1.908 177.837 175.900 0.048 0.000 1.163 332 Y CA 2.141 60.252 58.100 0.019 0.000 1.135 332 Y CB -0.789 37.681 38.460 0.017 0.000 0.970 332 Y HN 0.246 nan 8.280 nan 0.000 0.498 333 L N -0.481 120.829 121.223 0.144 0.000 2.191 333 L HA -0.216 4.124 4.340 0.000 0.000 0.212 333 L C 2.598 179.537 176.870 0.115 0.000 1.103 333 L CA 1.617 56.553 54.840 0.161 0.000 0.769 333 L CB -0.530 41.700 42.059 0.285 0.000 0.908 333 L HN 0.128 nan 8.230 nan 0.000 0.438 334 R N 0.456 121.007 120.500 0.083 0.000 2.115 334 R HA -0.095 4.245 4.340 0.000 0.000 0.226 334 R C 2.259 178.552 176.300 -0.012 0.000 1.100 334 R CA 1.266 57.398 56.100 0.053 0.000 0.980 334 R CB -0.343 29.989 30.300 0.054 0.000 0.875 334 R HN 0.313 nan 8.270 nan 0.000 0.445 335 G N 0.549 109.318 108.800 -0.051 0.000 2.421 335 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 335 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 335 G C 1.355 176.135 174.900 -0.199 0.000 1.143 335 G CA 0.392 45.421 45.100 -0.119 0.000 0.784 335 G HN 0.239 nan 8.290 nan 0.000 0.541 336 L N -0.618 120.444 121.223 -0.268 0.000 2.270 336 L HA 0.148 4.488 4.340 0.000 0.000 0.210 336 L C 0.801 177.446 176.870 -0.376 0.000 1.104 336 L CA 0.337 54.931 54.840 -0.409 0.000 0.804 336 L CB -0.148 41.556 42.059 -0.592 0.000 0.937 336 L HN 0.174 nan 8.230 nan 0.000 0.450 337 K N -0.444 119.841 120.400 -0.193 0.000 3.393 337 K HA -0.239 4.081 4.320 0.000 0.000 0.272 337 K C 0.405 176.910 176.600 -0.159 0.000 1.004 337 K CA 0.139 56.352 56.287 -0.123 0.000 0.764 337 K CB -2.026 30.409 32.500 -0.108 0.000 1.373 337 K HN 0.064 nan 8.250 nan 0.000 0.458 338 F N 1.656 121.520 119.950 -0.143 0.000 2.250 338 F HA -0.211 4.316 4.527 0.000 0.000 0.301 338 F C 2.361 178.025 175.800 -0.227 0.000 1.077 338 F CA 1.871 59.754 58.000 -0.196 0.000 1.348 338 F CB -0.241 38.586 39.000 -0.289 0.000 1.040 338 F HN 0.477 nan 8.300 nan 0.000 0.509 339 N N 1.039 119.689 118.700 -0.085 0.000 2.417 339 N HA -0.228 4.512 4.740 0.000 0.000 0.187 339 N C 1.542 177.023 175.510 -0.050 0.000 1.027 339 N CA 1.083 54.079 53.050 -0.091 0.000 0.891 339 N CB -0.690 37.745 38.487 -0.087 0.000 0.956 339 N HN 0.354 nan 8.380 nan 0.000 0.442 340 R N 0.084 120.554 120.500 -0.050 0.000 2.235 340 R HA -0.021 4.319 4.340 0.000 0.000 0.213 340 R C 1.961 178.250 176.300 -0.018 0.000 1.059 340 R CA 1.611 57.682 56.100 -0.047 0.000 0.997 340 R CB -0.066 30.187 30.300 -0.078 0.000 0.884 340 R HN 0.601 nan 8.270 nan 0.000 0.462 341 T N -2.541 112.023 114.554 0.016 0.000 3.071 341 T HA 0.183 4.533 4.350 0.000 0.000 0.239 341 T C 0.358 175.079 174.700 0.036 0.000 0.997 341 T CA -0.057 62.074 62.100 0.053 0.000 1.134 341 T CB 0.402 69.347 68.868 0.128 0.000 0.928 341 T HN 0.058 nan 8.240 nan 0.000 0.453 342 L N 0.785 122.021 121.223 0.021 0.000 2.735 342 L HA 0.472 4.812 4.340 0.000 0.000 0.258 342 L C -1.494 175.334 176.870 -0.069 0.000 0.920 342 L CA -0.319 54.515 54.840 -0.009 0.000 0.958 342 L CB 1.699 43.764 42.059 0.010 0.000 1.499 342 L HN 0.035 nan 8.230 nan 0.000 0.441 343 T N 4.752 119.260 114.554 -0.077 0.000 2.855 343 T HA 0.398 4.748 4.350 0.000 0.000 0.290 343 T C 0.397 175.036 174.700 -0.101 0.000 0.941 343 T CA -0.148 61.876 62.100 -0.126 0.000 1.030 343 T CB -0.388 68.439 68.868 -0.068 0.000 0.935 343 T HN 0.505 nan 8.240 nan 0.000 0.564 344 R N 2.464 122.853 120.500 -0.184 0.000 2.582 344 R HA 0.284 4.624 4.340 0.000 0.000 0.271 344 R C 0.564 176.944 176.300 0.133 0.000 1.078 344 R CA -0.668 55.417 56.100 -0.024 0.000 1.127 344 R CB 0.576 30.868 30.300 -0.012 0.000 1.038 344 R HN 0.315 nan 8.270 nan 0.000 0.500 345 K N 1.039 121.519 120.400 0.133 0.000 2.237 345 K HA 0.369 4.689 4.320 0.000 0.000 0.270 345 K C -0.515 176.198 176.600 0.188 0.000 1.015 345 K CA -0.185 56.186 56.287 0.139 0.000 0.949 345 K CB 1.568 34.117 32.500 0.081 0.000 0.976 345 K HN 0.672 nan 8.250 nan 0.000 0.472 346 A N 2.580 125.491 122.820 0.152 0.000 2.381 346 A HA 0.469 4.789 4.320 0.000 0.000 0.299 346 A C -1.419 176.210 177.584 0.075 0.000 1.049 346 A CA -0.779 51.315 52.037 0.095 0.000 0.715 346 A CB 1.023 20.048 19.000 0.042 0.000 1.222 346 A HN 0.538 nan 8.150 nan 0.000 0.428 347 L N 4.005 125.275 121.223 0.079 0.000 2.282 347 L HA 0.770 5.110 4.340 0.000 0.000 0.288 347 L C -0.232 176.741 176.870 0.173 0.000 1.033 347 L CA -0.392 54.512 54.840 0.107 0.000 0.807 347 L CB 1.668 43.778 42.059 0.086 0.000 1.209 347 L HN 0.883 nan 8.230 nan 0.000 0.423 348 V N 3.218 123.227 119.914 0.158 0.000 2.630 348 V HA 0.830 4.950 4.120 0.000 0.000 0.305 348 V C -0.609 175.640 176.094 0.257 0.000 1.046 348 V CA -0.515 61.875 62.300 0.150 0.000 0.934 348 V CB 1.259 33.105 31.823 0.038 0.000 1.003 348 V HN 0.868 nan 8.190 nan 0.000 0.451 349 F N 0.784 120.745 119.950 0.017 0.000 2.686 349 F HA 1.060 5.587 4.527 0.000 0.000 0.311 349 F C -0.206 175.608 175.800 0.023 0.000 1.128 349 F CA -0.158 57.853 58.000 0.018 0.000 0.946 349 F CB 1.462 40.470 39.000 0.013 0.000 1.336 349 F HN 1.200 nan 8.300 nan 0.000 0.457 350 G N 0.293 109.170 108.800 0.127 0.000 2.340 350 G HA2 0.444 4.404 3.960 0.000 0.000 0.298 350 G HA3 0.444 4.404 3.960 0.000 0.000 0.298 350 G C -2.198 172.742 174.900 0.067 0.000 1.498 350 G CA -0.455 44.659 45.100 0.023 0.000 0.847 350 G HN 0.907 nan 8.290 nan 0.000 0.594 351 S N -1.024 114.700 115.700 0.039 0.000 2.617 351 S HA 0.865 5.335 4.470 0.000 0.000 0.283 351 S C 0.039 174.633 174.600 -0.009 0.000 1.189 351 S CA -0.004 58.214 58.200 0.029 0.000 1.036 351 S CB 0.804 64.028 63.200 0.040 0.000 1.014 351 S HN 1.291 nan 8.310 nan 0.000 0.522 352 M N 1.883 121.455 119.600 -0.047 0.000 2.644 352 M HA 0.668 5.148 4.480 0.000 0.000 0.273 352 M C 0.178 176.304 176.300 -0.290 0.000 1.253 352 M CA -0.573 54.672 55.300 -0.092 0.000 0.852 352 M CB 0.974 33.553 32.600 -0.035 0.000 1.708 352 M HN 0.434 nan 8.290 nan 0.000 0.471 353 G N -1.281 107.336 108.800 -0.304 0.000 3.192 353 G HA2 0.584 4.544 3.960 0.000 0.000 0.239 353 G HA3 0.584 4.544 3.960 0.000 0.000 0.239 353 G C 0.270 175.061 174.900 -0.181 0.000 1.084 353 G CA 0.321 45.027 45.100 -0.656 0.000 0.784 353 G HN 1.199 nan 8.290 nan 0.000 0.540 354 G N 0.493 109.281 108.800 -0.021 0.000 3.420 354 G HA2 -0.004 3.956 3.960 0.000 0.000 0.142 354 G HA3 -0.004 3.956 3.960 0.000 0.000 0.142 354 G C 0.568 175.473 174.900 0.009 0.000 1.209 354 G CA 0.125 45.249 45.100 0.040 0.000 1.454 354 G HN 0.159 nan 8.290 nan 0.000 0.728 355 N N 0.979 119.687 118.700 0.013 0.000 2.446 355 N HA 0.332 5.072 4.740 0.000 0.000 0.179 355 N C 1.324 176.838 175.510 0.008 0.000 1.054 355 N CA 0.651 53.706 53.050 0.009 0.000 0.905 355 N CB 0.508 39.008 38.487 0.021 0.000 0.973 355 N HN 0.943 nan 8.380 nan 0.000 0.448 356 G N -0.010 108.793 108.800 0.005 0.000 2.601 356 G HA2 -0.115 3.845 3.960 0.000 0.000 0.261 356 G HA3 -0.115 3.845 3.960 0.000 0.000 0.261 356 G C 0.615 175.521 174.900 0.010 0.000 1.289 356 G CA 0.007 45.109 45.100 0.003 0.000 0.920 356 G HN 0.640 nan 8.290 nan 0.000 0.571 357 G N -3.326 105.479 108.800 0.009 0.000 2.813 357 G HA2 0.312 4.272 3.960 0.000 0.000 0.194 357 G HA3 0.312 4.272 3.960 0.000 0.000 0.194 357 G C 1.628 176.532 174.900 0.007 0.000 1.010 357 G CA 1.339 46.446 45.100 0.011 0.000 0.771 357 G HN 2.277 nan 8.290 nan 0.000 0.485 358 A N 0.947 123.767 122.820 0.001 0.000 1.902 358 A HA 0.098 4.418 4.320 0.000 0.000 0.217 358 A C 2.673 180.249 177.584 -0.014 0.000 1.181 358 A CA 3.448 55.480 52.037 -0.008 0.000 0.623 358 A CB -1.198 17.792 19.000 -0.015 0.000 0.818 358 A HN 1.377 nan 8.150 nan 0.000 0.443 359 T N -2.660 111.889 114.554 -0.009 0.000 2.777 359 T HA 0.036 4.386 4.350 0.000 0.000 0.266 359 T C 1.924 176.627 174.700 0.006 0.000 1.040 359 T CA 1.515 63.613 62.100 -0.004 0.000 1.141 359 T CB -0.956 67.922 68.868 0.016 0.000 0.868 359 T HN 0.421 nan 8.240 nan 0.000 0.444 360 G N 1.104 109.910 108.800 0.011 0.000 2.408 360 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 360 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 360 G C 1.682 176.589 174.900 0.012 0.000 1.150 360 G CA 1.265 46.373 45.100 0.014 0.000 0.776 360 G HN 0.521 nan 8.290 nan 0.000 0.542 361 T N 1.462 116.020 114.554 0.007 0.000 2.674 361 T HA -0.126 4.224 4.350 0.000 0.000 0.265 361 T C 2.530 177.232 174.700 0.003 0.000 1.039 361 T CA 1.475 63.579 62.100 0.006 0.000 1.150 361 T CB -0.240 68.630 68.868 0.004 0.000 0.864 361 T HN 0.197 nan 8.240 nan 0.000 0.427 362 M N 0.626 120.221 119.600 -0.008 0.000 2.159 362 M HA -0.100 4.380 4.480 0.000 0.000 0.263 362 M C 2.367 178.663 176.300 -0.007 0.000 1.063 362 M CA 1.545 56.834 55.300 -0.019 0.000 1.110 362 M CB -0.401 32.172 32.600 -0.044 0.000 1.374 362 M HN 0.158 nan 8.290 nan 0.000 0.411 363 K N 0.294 120.699 120.400 0.007 0.000 2.009 363 K HA -0.238 4.082 4.320 0.000 0.000 0.210 363 K C 1.921 178.541 176.600 0.033 0.000 1.049 363 K CA 1.869 58.170 56.287 0.024 0.000 0.929 363 K CB -0.436 32.081 32.500 0.029 0.000 0.714 363 K HN 0.449 nan 8.250 nan 0.000 0.440 364 E N 1.387 121.604 120.200 0.028 0.000 2.048 364 E HA -0.249 4.101 4.350 0.000 0.000 0.202 364 E C 2.073 178.697 176.600 0.040 0.000 1.021 364 E CA 1.535 57.954 56.400 0.032 0.000 0.825 364 E CB -0.188 29.527 29.700 0.024 0.000 0.756 364 E HN 0.243 nan 8.360 nan 0.000 0.454 365 L N 0.455 121.698 121.223 0.033 0.000 2.093 365 L HA -0.148 4.192 4.340 0.000 0.000 0.208 365 L C 2.792 179.700 176.870 0.063 0.000 1.085 365 L CA 0.663 55.528 54.840 0.040 0.000 0.755 365 L CB -0.332 41.742 42.059 0.024 0.000 0.904 365 L HN 0.231 nan 8.230 nan 0.000 0.435 366 L N -0.366 120.885 121.223 0.047 0.000 2.093 366 L HA -0.183 4.157 4.340 0.000 0.000 0.208 366 L C 2.887 179.880 176.870 0.204 0.000 1.085 366 L CA 1.082 55.971 54.840 0.080 0.000 0.755 366 L CB -0.621 41.419 42.059 -0.030 0.000 0.904 366 L HN 0.247 nan 8.230 nan 0.000 0.435 367 A N -0.099 122.802 122.820 0.136 0.000 1.877 367 A HA -0.230 4.090 4.320 0.000 0.000 0.216 367 A C 2.146 179.798 177.584 0.113 0.000 1.186 367 A CA 1.687 53.799 52.037 0.126 0.000 0.620 367 A CB -0.469 18.580 19.000 0.082 0.000 0.822 367 A HN 0.446 nan 8.150 nan 0.000 0.443 368 E N -0.362 119.894 120.200 0.093 0.000 2.153 368 E HA -0.122 4.228 4.350 0.000 0.000 0.194 368 E C 1.976 178.634 176.600 0.096 0.000 0.988 368 E CA 0.947 57.393 56.400 0.076 0.000 0.811 368 E CB -0.252 29.483 29.700 0.059 0.000 0.746 368 E HN 0.610 nan 8.360 nan 0.000 0.466 369 A N 0.328 123.240 122.820 0.154 0.000 2.238 369 A HA 0.238 4.558 4.320 0.000 0.000 0.208 369 A C 1.490 179.203 177.584 0.214 0.000 1.177 369 A CA 0.801 52.961 52.037 0.206 0.000 0.804 369 A CB -0.138 19.030 19.000 0.280 0.000 0.823 369 A HN 0.309 nan 8.150 nan 0.000 0.482 370 G N -1.817 107.076 108.800 0.155 0.000 2.164 370 G HA2 -0.196 3.764 3.960 0.000 0.000 0.212 370 G HA3 -0.196 3.764 3.960 0.000 0.000 0.212 370 G C -0.219 174.590 174.900 -0.152 0.000 1.031 370 G CA -0.093 45.009 45.100 0.003 0.000 0.730 370 G HN 0.293 nan 8.290 nan 0.000 0.501 371 F N -0.069 119.912 119.950 0.050 0.000 2.483 371 F HA 0.596 5.123 4.527 0.000 0.000 0.329 371 F C 0.369 176.188 175.800 0.031 0.000 1.064 371 F CA -0.943 57.080 58.000 0.038 0.000 0.986 371 F CB 1.631 40.650 39.000 0.031 0.000 1.218 371 F HN -0.005 nan 8.300 nan 0.000 0.484 372 D N 1.942 122.462 120.400 0.199 0.000 2.467 372 D HA 0.225 4.865 4.640 0.000 0.000 0.220 372 D C -0.930 175.447 176.300 0.129 0.000 1.103 372 D CA -0.166 53.906 54.000 0.121 0.000 0.886 372 D CB 0.795 41.641 40.800 0.076 0.000 1.025 372 D HN 0.137 nan 8.370 nan 0.000 0.514 373 V N 4.281 124.263 119.914 0.113 0.000 2.397 373 V HA 0.278 4.398 4.120 0.000 0.000 0.262 373 V C 1.534 177.671 176.094 0.071 0.000 1.047 373 V CA 0.001 62.357 62.300 0.093 0.000 1.003 373 V CB 0.304 32.174 31.823 0.079 0.000 1.037 373 V HN 0.644 nan 8.190 nan 0.000 0.480 374 A N 4.481 127.343 122.820 0.069 0.000 1.878 374 A HA 0.172 4.493 4.320 0.000 0.000 0.213 374 A C 1.088 178.701 177.584 0.048 0.000 1.192 374 A CA 1.412 53.482 52.037 0.055 0.000 0.619 374 A CB -0.087 18.944 19.000 0.053 0.000 0.837 374 A HN 1.001 nan 8.150 nan 0.000 0.446 375 C N -3.236 116.096 119.300 0.053 0.000 3.271 375 C HA 0.660 5.120 4.460 0.000 0.000 0.362 375 C C -1.186 173.843 174.990 0.065 0.000 1.567 375 C CA -0.410 58.639 59.018 0.051 0.000 1.144 375 C CB 0.914 28.679 27.740 0.042 0.000 1.807 375 C HN 0.754 nan 8.230 nan 0.000 0.423 376 E N 0.170 120.410 120.200 0.066 0.000 2.356 376 E HA 0.716 5.066 4.350 0.000 0.000 0.275 376 E C -1.782 174.872 176.600 0.090 0.000 0.904 376 E CA -0.362 56.090 56.400 0.087 0.000 0.757 376 E CB 2.095 31.837 29.700 0.070 0.000 1.232 376 E HN 0.608 nan 8.360 nan 0.000 0.442 377 E N 1.886 122.165 120.200 0.133 0.000 2.220 377 E HA 0.263 4.613 4.350 0.000 0.000 0.256 377 E C -1.406 175.279 176.600 0.143 0.000 0.881 377 E CA -0.429 56.043 56.400 0.120 0.000 0.766 377 E CB 2.049 31.808 29.700 0.097 0.000 1.187 377 E HN 0.610 nan 8.360 nan 0.000 0.419 378 E N 2.072 122.330 120.200 0.096 0.000 2.210 378 E HA 0.513 4.863 4.350 0.000 0.000 0.266 378 E C -1.400 175.247 176.600 0.079 0.000 0.883 378 E CA -0.738 55.713 56.400 0.084 0.000 0.761 378 E CB 1.675 31.409 29.700 0.058 0.000 1.156 378 E HN 0.109 nan 8.360 nan 0.000 0.412 379 V N 4.295 124.260 119.914 0.085 0.000 2.709 379 V HA 0.199 4.319 4.120 0.000 0.000 0.308 379 V C -1.108 175.050 176.094 0.106 0.000 1.062 379 V CA -0.879 61.478 62.300 0.095 0.000 0.901 379 V CB 1.623 33.499 31.823 0.089 0.000 1.003 379 V HN 0.695 nan 8.190 nan 0.000 0.425 380 Y N 5.954 126.236 120.300 -0.029 0.000 2.480 380 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 380 Y C 0.415 176.315 175.900 0.001 0.000 1.031 380 Y CA -0.118 57.920 58.100 -0.103 0.000 1.295 380 Y CB -0.467 37.941 38.460 -0.087 0.000 1.162 380 Y HN 0.706 nan 8.280 nan 0.000 0.523 381 Y N 1.190 121.309 120.300 -0.302 0.000 2.854 381 Y HA -0.397 4.153 4.550 0.000 0.000 0.466 381 Y C 0.484 176.317 175.900 -0.112 0.000 1.170 381 Y CA 0.592 58.528 58.100 -0.273 0.000 2.593 381 Y CB -1.843 36.341 38.460 -0.459 0.000 1.203 381 Y HN 0.308 nan 8.280 nan 0.000 0.629 382 V N 4.902 124.882 119.914 0.109 0.000 2.521 382 V HA 0.195 4.315 4.120 0.000 0.000 0.286 382 V C -1.777 174.348 176.094 0.051 0.000 1.034 382 V CA -1.158 61.170 62.300 0.048 0.000 1.045 382 V CB 0.615 32.439 31.823 0.003 0.000 0.974 382 V HN 0.357 nan 8.190 nan 0.000 0.480 383 P HA 0.157 nan 4.420 nan 0.000 0.271 383 P C 0.079 177.398 177.300 0.031 0.000 1.216 383 P CA -0.073 63.053 63.100 0.042 0.000 0.776 383 P CB 0.622 32.340 31.700 0.030 0.000 0.881 384 T N -1.037 113.540 114.554 0.038 0.000 2.754 384 T HA 0.264 4.614 4.350 0.000 0.000 0.286 384 T C 1.832 176.540 174.700 0.014 0.000 0.997 384 T CA 0.115 62.231 62.100 0.026 0.000 0.982 384 T CB 0.039 68.927 68.868 0.032 0.000 1.027 384 T HN 0.433 nan 8.240 nan 0.000 0.529 385 G N 0.320 109.123 108.800 0.005 0.000 2.476 385 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 385 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 385 G C 1.180 176.076 174.900 -0.005 0.000 1.164 385 G CA 0.941 46.038 45.100 -0.005 0.000 0.768 385 G HN 0.788 nan 8.290 nan 0.000 0.560 386 D N 0.598 120.998 120.400 0.001 0.000 2.104 386 D HA -0.062 4.578 4.640 0.000 0.000 0.194 386 D C 2.511 178.818 176.300 0.012 0.000 0.994 386 D CA 1.050 55.052 54.000 0.002 0.000 0.830 386 D CB -0.296 40.509 40.800 0.007 0.000 0.959 386 D HN 0.490 nan 8.370 nan 0.000 0.452 387 E N -0.254 119.960 120.200 0.022 0.000 2.153 387 E HA -0.130 4.220 4.350 0.000 0.000 0.194 387 E C 1.880 178.496 176.600 0.026 0.000 0.988 387 E CA 0.246 56.664 56.400 0.030 0.000 0.811 387 E CB 0.093 29.818 29.700 0.042 0.000 0.746 387 E HN 0.104 nan 8.360 nan 0.000 0.466 388 L N 1.382 122.617 121.223 0.020 0.000 2.072 388 L HA -0.142 4.198 4.340 0.000 0.000 0.205 388 L C 1.610 178.507 176.870 0.044 0.000 1.079 388 L CA 1.668 56.522 54.840 0.022 0.000 0.752 388 L CB -0.731 41.336 42.059 0.013 0.000 0.906 388 L HN 0.042 nan 8.230 nan 0.000 0.436 389 D N -0.292 120.119 120.400 0.019 0.000 2.123 389 D HA -0.168 4.472 4.640 0.000 0.000 0.196 389 D C 2.218 178.561 176.300 0.072 0.000 0.992 389 D CA 1.494 55.500 54.000 0.011 0.000 0.833 389 D CB -0.034 40.741 40.800 -0.042 0.000 0.954 389 D HN 0.306 nan 8.370 nan 0.000 0.455 390 A N 0.252 123.101 122.820 0.049 0.000 1.902 390 A HA -0.199 4.121 4.320 0.000 0.000 0.217 390 A C 2.539 180.154 177.584 0.051 0.000 1.181 390 A CA 1.360 53.427 52.037 0.050 0.000 0.623 390 A CB -0.975 18.046 19.000 0.035 0.000 0.818 390 A HN 0.360 nan 8.150 nan 0.000 0.443 391 C N -2.041 117.280 119.300 0.035 0.000 2.429 391 C HA -0.096 4.364 4.460 0.000 0.000 0.277 391 C C 2.422 177.414 174.990 0.003 0.000 1.262 391 C CA 0.985 59.991 59.018 -0.021 0.000 1.733 391 C CB -1.662 26.040 27.740 -0.065 0.000 2.010 391 C HN 0.703 nan 8.230 nan 0.000 0.483 392 F N 2.078 121.984 119.950 -0.073 0.000 2.102 392 F HA -0.191 4.336 4.527 0.000 0.000 0.298 392 F C 2.414 178.185 175.800 -0.049 0.000 1.105 392 F CA 2.260 60.223 58.000 -0.061 0.000 1.239 392 F CB -0.272 38.703 39.000 -0.042 0.000 0.991 392 F HN 0.165 nan 8.300 nan 0.000 0.474 393 E N 0.870 121.244 120.200 0.291 0.000 2.077 393 E HA -0.174 4.176 4.350 0.000 0.000 0.193 393 E C 2.115 178.734 176.600 0.031 0.000 0.989 393 E CA 1.466 57.967 56.400 0.168 0.000 0.800 393 E CB -0.576 29.207 29.700 0.138 0.000 0.746 393 E HN 0.420 nan 8.360 nan 0.000 0.452 394 A N 0.230 123.052 122.820 0.004 0.000 1.883 394 A HA -0.103 4.218 4.320 0.000 0.000 0.217 394 A C 2.501 180.041 177.584 -0.072 0.000 1.186 394 A CA 1.989 54.009 52.037 -0.029 0.000 0.624 394 A CB -1.435 17.543 19.000 -0.036 0.000 0.822 394 A HN 0.431 nan 8.150 nan 0.000 0.444 395 G N -1.137 107.580 108.800 -0.138 0.000 2.422 395 G HA2 -0.203 3.758 3.960 0.000 0.000 0.218 395 G HA3 -0.203 3.758 3.960 0.000 0.000 0.218 395 G C 1.725 176.511 174.900 -0.189 0.000 1.140 395 G CA 0.890 45.881 45.100 -0.182 0.000 0.775 395 G HN 0.521 nan 8.290 nan 0.000 0.545 396 R N 0.575 120.941 120.500 -0.223 0.000 2.073 396 R HA -0.039 4.301 4.340 0.000 0.000 0.234 396 R C 2.462 178.720 176.300 -0.070 0.000 1.134 396 R CA 1.683 57.680 56.100 -0.171 0.000 0.952 396 R CB -0.325 29.907 30.300 -0.114 0.000 0.850 396 R HN 0.328 nan 8.270 nan 0.000 0.433 397 K N 0.399 120.776 120.400 -0.038 0.000 2.026 397 K HA -0.176 4.144 4.320 0.000 0.000 0.208 397 K C 2.199 178.789 176.600 -0.015 0.000 1.048 397 K CA 1.315 57.595 56.287 -0.012 0.000 0.929 397 K CB -0.200 32.301 32.500 0.002 0.000 0.713 397 K HN 0.112 nan 8.250 nan 0.000 0.439 398 L N 1.155 122.363 121.223 -0.026 0.000 2.012 398 L HA -0.155 4.185 4.340 0.000 0.000 0.210 398 L C 2.260 179.120 176.870 -0.017 0.000 1.073 398 L CA 2.181 57.013 54.840 -0.015 0.000 0.748 398 L CB -0.743 41.305 42.059 -0.018 0.000 0.891 398 L HN 0.243 nan 8.230 nan 0.000 0.431 399 A N -0.648 122.148 122.820 -0.040 0.000 1.908 399 A HA -0.148 4.172 4.320 0.000 0.000 0.218 399 A C 2.443 180.015 177.584 -0.020 0.000 1.181 399 A CA 1.909 53.925 52.037 -0.036 0.000 0.627 399 A CB -1.192 17.769 19.000 -0.064 0.000 0.818 399 A HN 0.588 nan 8.150 nan 0.000 0.445 400 A N -0.284 122.525 122.820 -0.018 0.000 1.933 400 A HA -0.149 4.171 4.320 0.000 0.000 0.218 400 A C 1.953 179.538 177.584 0.002 0.000 1.175 400 A CA 2.099 54.133 52.037 -0.005 0.000 0.628 400 A CB -0.471 18.528 19.000 -0.001 0.000 0.814 400 A HN 0.588 nan 8.150 nan 0.000 0.444 401 E N 0.474 120.676 120.200 0.005 0.000 2.110 401 E HA -0.166 4.184 4.350 0.000 0.000 0.193 401 E C 1.498 178.105 176.600 0.013 0.000 0.988 401 E CA 1.661 58.068 56.400 0.011 0.000 0.804 401 E CB -0.427 29.282 29.700 0.016 0.000 0.745 401 E HN 0.768 nan 8.360 nan 0.000 0.458 402 I N -1.899 118.678 120.570 0.012 0.000 3.728 402 I HA 0.208 4.378 4.170 0.000 0.000 0.307 402 I C 0.855 176.979 176.117 0.012 0.000 1.276 402 I CA -0.078 61.231 61.300 0.014 0.000 1.285 402 I CB -0.007 38.004 38.000 0.018 0.000 1.038 402 I HN -0.179 nan 8.210 nan 0.000 0.445 403 R N 0.000 120.505 120.500 0.008 0.000 2.786 403 R HA 0.000 4.340 4.340 0.000 0.000 0.208 403 R CA 0.000 56.105 56.100 0.008 0.000 0.921 403 R CB 0.000 30.303 30.300 0.005 0.000 0.687 403 R HN 0.000 nan 8.270 nan 0.000 0.535