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 1a8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE PICTTRDGVE IFYKDWGQGR PVVFIHGWPL NGDAWQDQLK AVVDAGYRGI DATA SEQUENCE AHDRRGHGHS TPVWDGYDFD TFADDLNDLL TDLDLRDVTL VAHSMGGGEL DATA SEQUENCE ARYVGRHGTG RLRSAVLLSA IPPVMIKSDK NPDGVPDEVF DALKNGVLTE DATA SEQUENCE RSQFWKDTAE GFFSANRPGN KVTQGNKDAF WYMAMAQTIE GGVRCVDAFG DATA SEQUENCE YTDFTEDLKK FDIPTLVVHG DDDQVVPIDA TGRKSAQIIP NAELKVYEGS DATA SEQUENCE SHGIAMVPGD KEKFNRDLLE FLNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.846 177.300 -0.757 0.000 1.155 1 P CA 0.000 62.645 63.100 -0.758 0.000 0.800 1 P CB 0.000 31.208 31.700 -0.821 0.000 0.726 2 I N 0.600 121.029 120.570 -0.234 0.000 2.509 2 I HA 0.349 4.518 4.170 -0.003 0.000 0.293 2 I C 0.030 176.288 176.117 0.235 0.000 1.020 2 I CA -0.793 60.540 61.300 0.056 0.000 1.088 2 I CB 1.690 39.750 38.000 0.100 0.000 1.267 2 I HN 0.573 nan 8.210 nan 0.000 0.430 3 C N 5.708 125.192 119.300 0.307 0.000 2.322 3 C HA 0.671 5.130 4.460 -0.003 0.000 0.324 3 C C 0.464 175.526 174.990 0.120 0.000 1.284 3 C CA 0.007 59.136 59.018 0.186 0.000 1.606 3 C CB 0.458 28.238 27.740 0.067 0.000 2.251 3 C HN 0.879 nan 8.230 nan 0.000 0.502 4 T N 5.455 120.060 114.554 0.085 0.000 2.767 4 T HA 0.428 4.776 4.350 -0.003 0.000 0.288 4 T C 0.642 175.373 174.700 0.051 0.000 0.963 4 T CA -0.007 62.136 62.100 0.072 0.000 1.019 4 T CB 1.030 69.935 68.868 0.062 0.000 0.923 4 T HN 0.927 nan 8.240 nan 0.000 0.468 5 T N 0.587 115.174 114.554 0.055 0.000 2.732 5 T HA 0.208 4.557 4.350 -0.003 0.000 0.287 5 T C 1.692 176.413 174.700 0.036 0.000 0.993 5 T CA -0.874 61.251 62.100 0.041 0.000 0.966 5 T CB 0.621 69.520 68.868 0.052 0.000 1.047 5 T HN 0.669 nan 8.240 nan 0.000 0.527 6 R N 0.391 120.909 120.500 0.031 0.000 2.193 6 R HA -0.091 4.247 4.340 -0.003 0.000 0.229 6 R C 0.449 176.768 176.300 0.031 0.000 1.110 6 R CA 1.599 57.716 56.100 0.029 0.000 0.988 6 R CB -0.547 29.771 30.300 0.030 0.000 0.871 6 R HN 0.585 nan 8.270 nan 0.000 0.458 7 D N -0.073 120.349 120.400 0.035 0.000 2.349 7 D HA 0.116 4.754 4.640 -0.003 0.000 0.214 7 D C 0.866 177.190 176.300 0.039 0.000 1.063 7 D CA 0.901 54.922 54.000 0.035 0.000 0.847 7 D CB 0.894 41.714 40.800 0.033 0.000 0.933 7 D HN 0.545 nan 8.370 nan 0.000 0.513 8 G N 0.698 109.524 108.800 0.043 0.000 2.141 8 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.242 8 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.242 8 G C 0.365 175.301 174.900 0.059 0.000 0.982 8 G CA 0.057 45.185 45.100 0.048 0.000 0.662 8 G HN 0.269 nan 8.290 nan 0.000 0.527 9 V N 0.771 120.724 119.914 0.065 0.000 2.649 9 V HA 0.392 4.510 4.120 -0.003 0.000 0.292 9 V C 0.619 176.773 176.094 0.100 0.000 1.055 9 V CA -0.207 62.142 62.300 0.082 0.000 1.023 9 V CB 1.601 33.473 31.823 0.081 0.000 0.992 9 V HN 0.377 nan 8.190 nan 0.000 0.480 10 E N 4.342 124.614 120.200 0.119 0.000 2.115 10 E HA 0.379 4.727 4.350 -0.003 0.000 0.282 10 E C -0.979 175.738 176.600 0.194 0.000 0.987 10 E CA -0.542 55.946 56.400 0.146 0.000 0.797 10 E CB 1.345 31.130 29.700 0.142 0.000 1.086 10 E HN 0.359 nan 8.360 nan 0.000 0.397 11 I N 4.169 124.866 120.570 0.212 0.000 2.312 11 I HA 0.188 4.357 4.170 -0.003 0.000 0.290 11 I C -0.135 176.198 176.117 0.360 0.000 1.008 11 I CA -0.621 60.844 61.300 0.274 0.000 1.226 11 I CB 0.127 38.261 38.000 0.224 0.000 1.371 11 I HN 0.481 nan 8.210 nan 0.000 0.468 12 F N 9.233 129.327 119.950 0.239 0.000 2.389 12 F HA 0.465 4.990 4.527 -0.003 0.000 0.337 12 F C -0.504 175.478 175.800 0.304 0.000 1.112 12 F CA -0.003 58.119 58.000 0.205 0.000 1.192 12 F CB 0.582 39.687 39.000 0.175 0.000 1.185 12 F HN 0.404 nan 8.300 nan 0.000 0.552 13 Y N 1.678 121.584 120.300 -0.657 0.000 2.609 13 Y HA 0.556 5.104 4.550 -0.003 0.000 0.336 13 Y C -1.757 173.834 175.900 -0.516 0.000 1.129 13 Y CA -1.837 56.067 58.100 -0.326 0.000 1.040 13 Y CB 0.821 39.226 38.460 -0.091 0.000 1.310 13 Y HN 0.447 nan 8.280 nan 0.000 0.460 14 K N 1.450 121.740 120.400 -0.183 0.000 2.156 14 K HA 0.387 4.705 4.320 -0.003 0.000 0.271 14 K C -1.548 174.979 176.600 -0.121 0.000 0.995 14 K CA -0.783 55.344 56.287 -0.266 0.000 0.890 14 K CB 1.260 33.492 32.500 -0.447 0.000 1.073 14 K HN 0.746 nan 8.250 nan 0.000 0.454 15 D N 3.185 123.569 120.400 -0.027 0.000 2.386 15 D HA 0.200 4.839 4.640 -0.003 0.000 0.247 15 D C -1.512 174.989 176.300 0.336 0.000 1.336 15 D CA -0.446 53.649 54.000 0.157 0.000 0.976 15 D CB 0.528 41.485 40.800 0.262 0.000 1.257 15 D HN 0.282 nan 8.370 nan 0.000 0.570 16 W N 3.011 124.365 121.300 0.090 0.000 2.606 16 W HA 0.688 5.346 4.660 -0.002 0.000 0.332 16 W C 0.922 177.485 176.519 0.073 0.000 1.052 16 W CA -0.414 56.972 57.345 0.069 0.000 1.223 16 W CB 1.311 30.815 29.460 0.072 0.000 1.383 16 W HN 0.669 nan 8.180 nan 0.000 0.524 17 G N 2.168 111.119 108.800 0.252 0.000 2.760 17 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.246 17 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.246 17 G C -1.197 173.776 174.900 0.122 0.000 1.359 17 G CA -0.851 44.346 45.100 0.161 0.000 0.861 17 G HN 0.448 nan 8.290 nan 0.000 0.541 18 Q N -0.806 119.044 119.800 0.083 0.000 2.389 18 Q HA 0.762 5.100 4.340 -0.003 0.000 0.277 18 Q C 0.435 176.455 176.000 0.033 0.000 1.082 18 Q CA 0.822 56.657 55.803 0.053 0.000 0.810 18 Q CB 1.994 30.748 28.738 0.028 0.000 1.374 18 Q HN 2.525 nan 8.270 nan 0.000 0.422 19 G N 0.623 109.438 108.800 0.024 0.000 2.334 19 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.315 19 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.315 19 G C -1.523 173.402 174.900 0.041 0.000 1.284 19 G CA -1.078 44.017 45.100 -0.008 0.000 0.985 19 G HN 0.583 nan 8.290 nan 0.000 0.504 20 R N 0.957 121.492 120.500 0.058 0.000 2.590 20 R HA 0.435 4.773 4.340 -0.003 0.000 0.274 20 R C -2.061 174.337 176.300 0.163 0.000 1.061 20 R CA -0.829 55.339 56.100 0.114 0.000 1.081 20 R CB 0.488 30.887 30.300 0.165 0.000 0.984 20 R HN 0.331 nan 8.270 nan 0.000 0.448 21 P HA 0.096 nan 4.420 nan 0.000 0.280 21 P C -1.194 176.079 177.300 -0.044 0.000 1.244 21 P CA -0.249 62.867 63.100 0.027 0.000 0.784 21 P CB 1.302 32.988 31.700 -0.023 0.000 0.913 22 V N 4.363 124.227 119.914 -0.083 0.000 2.376 22 V HA 0.252 4.370 4.120 -0.003 0.000 0.287 22 V C 0.077 175.964 176.094 -0.346 0.000 1.015 22 V CA -0.692 61.438 62.300 -0.284 0.000 0.834 22 V CB 1.974 33.592 31.823 -0.343 0.000 1.001 22 V HN 0.237 nan 8.190 nan 0.000 0.428 23 V N 5.704 125.362 119.914 -0.426 0.000 2.370 23 V HA 0.523 4.642 4.120 -0.003 0.000 0.283 23 V C -0.542 175.269 176.094 -0.472 0.000 1.023 23 V CA -0.416 61.702 62.300 -0.303 0.000 0.857 23 V CB 1.448 33.127 31.823 -0.239 0.000 0.985 23 V HN 0.650 nan 8.190 nan 0.000 0.443 24 F N 5.078 124.834 119.950 -0.322 0.000 2.421 24 F HA 0.628 5.153 4.527 -0.003 0.000 0.337 24 F C 0.249 175.886 175.800 -0.271 0.000 1.105 24 F CA -0.563 57.042 58.000 -0.659 0.000 1.049 24 F CB 1.465 39.631 39.000 -1.390 0.000 1.139 24 F HN 0.248 nan 8.300 nan 0.000 0.479 25 I N 3.486 124.110 120.570 0.090 0.000 2.420 25 I HA 0.203 4.371 4.170 -0.003 0.000 0.282 25 I C -0.359 176.045 176.117 0.478 0.000 1.019 25 I CA -0.815 60.614 61.300 0.215 0.000 1.130 25 I CB 1.004 39.077 38.000 0.122 0.000 1.262 25 I HN 0.669 nan 8.210 nan 0.000 0.454 26 H N 4.143 123.473 119.070 0.433 0.000 2.597 26 H HA 0.735 5.290 4.556 -0.003 0.000 0.370 26 H C 0.394 175.778 175.328 0.093 0.000 1.281 26 H CA -0.479 55.744 56.048 0.291 0.000 1.422 26 H CB 0.633 30.400 29.762 0.008 0.000 1.524 26 H HN 0.518 nan 8.280 nan 0.000 0.607 27 G N -1.032 107.925 108.800 0.261 0.000 2.613 27 G HA2 0.259 4.217 3.960 -0.003 0.000 0.303 27 G HA3 0.259 4.217 3.960 -0.003 0.000 0.303 27 G C -1.461 173.627 174.900 0.312 0.000 1.312 27 G CA -1.231 43.977 45.100 0.179 0.000 1.036 27 G HN 0.790 nan 8.290 nan 0.000 0.513 28 W N 1.070 122.433 121.300 0.105 0.000 2.313 28 W HA 0.564 5.222 4.660 -0.003 0.000 0.328 28 W C -1.811 174.772 176.519 0.107 0.000 1.197 28 W CA -2.201 55.240 57.345 0.161 0.000 1.235 28 W CB 1.748 31.385 29.460 0.296 0.000 1.158 28 W HN 0.271 nan 8.180 nan 0.000 0.578 29 P HA 0.151 nan 4.420 nan 0.000 0.228 29 P C -0.444 176.457 177.300 -0.665 0.000 1.873 29 P CA 0.214 62.758 63.100 -0.927 0.000 1.033 29 P CB 0.099 30.622 31.700 -1.961 0.000 1.707 30 L N 0.500 121.502 121.223 -0.369 0.000 2.884 30 L HA 0.504 4.843 4.340 -0.003 0.000 0.199 30 L C 0.787 177.299 176.870 -0.597 0.000 1.828 30 L CA -0.766 53.781 54.840 -0.488 0.000 2.124 30 L CB 0.001 41.813 42.059 -0.411 0.000 2.736 30 L HN 0.127 nan 8.230 nan 0.000 0.592 31 N N -2.667 115.537 118.700 -0.827 0.000 3.378 31 N HA 0.168 4.906 4.740 -0.003 0.000 0.294 31 N C 0.188 175.311 175.510 -0.645 0.000 1.544 31 N CA -0.126 52.239 53.050 -1.140 0.000 0.872 31 N CB 0.458 38.625 38.487 -0.535 0.000 1.670 31 N HN 0.385 nan 8.380 nan 0.000 0.551 32 G N -1.133 107.509 108.800 -0.264 0.000 2.498 32 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.219 32 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.219 32 G C 0.334 175.252 174.900 0.029 0.000 1.119 32 G CA 0.774 45.919 45.100 0.074 0.000 0.766 32 G HN 0.647 nan 8.290 nan 0.000 0.552 33 D N 0.822 121.186 120.400 -0.060 0.000 2.309 33 D HA 0.003 4.641 4.640 -0.003 0.000 0.212 33 D C 2.564 178.810 176.300 -0.091 0.000 0.968 33 D CA 0.833 54.810 54.000 -0.038 0.000 0.882 33 D CB -0.143 40.643 40.800 -0.024 0.000 0.918 33 D HN 0.337 nan 8.370 nan 0.000 0.503 34 A N -0.895 121.796 122.820 -0.215 0.000 2.248 34 A HA -0.083 4.236 4.320 -0.003 0.000 0.210 34 A C 1.221 178.553 177.584 -0.421 0.000 1.174 34 A CA 0.350 52.174 52.037 -0.355 0.000 0.750 34 A CB -0.645 18.031 19.000 -0.540 0.000 0.780 34 A HN 0.323 nan 8.150 nan 0.000 0.478 35 W N -1.319 119.891 121.300 -0.149 0.000 2.702 35 W HA 0.194 4.853 4.660 -0.003 0.000 0.369 35 W C 1.767 178.117 176.519 -0.282 0.000 0.987 35 W CA -0.406 56.781 57.345 -0.264 0.000 1.702 35 W CB 0.392 29.604 29.460 -0.414 0.000 1.138 35 W HN 0.299 nan 8.180 nan 0.000 0.552 36 Q N 0.751 120.573 119.800 0.037 0.000 2.135 36 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 36 Q C 1.287 177.356 176.000 0.115 0.000 0.981 36 Q CA 1.559 57.399 55.803 0.062 0.000 0.856 36 Q CB -0.123 28.696 28.738 0.135 0.000 0.902 36 Q HN 0.393 nan 8.270 nan 0.000 0.425 37 D N 0.523 120.981 120.400 0.097 0.000 2.104 37 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 37 D C 1.871 178.241 176.300 0.117 0.000 0.994 37 D CA 1.254 55.322 54.000 0.114 0.000 0.830 37 D CB 0.081 40.944 40.800 0.106 0.000 0.959 37 D HN 0.229 nan 8.370 nan 0.000 0.452 38 Q N 0.414 120.265 119.800 0.085 0.000 2.172 38 Q HA 0.029 4.368 4.340 -0.003 0.000 0.200 38 Q C 2.413 178.354 176.000 -0.100 0.000 0.964 38 Q CA 0.307 56.130 55.803 0.034 0.000 0.855 38 Q CB -0.257 28.505 28.738 0.041 0.000 0.918 38 Q HN 0.296 nan 8.270 nan 0.000 0.444 39 L N 0.391 121.471 121.223 -0.237 0.000 2.046 39 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 39 L C 2.386 179.423 176.870 0.278 0.000 1.077 39 L CA 1.483 56.271 54.840 -0.087 0.000 0.747 39 L CB -0.387 41.509 42.059 -0.272 0.000 0.896 39 L HN 0.207 nan 8.230 nan 0.000 0.432 40 K N 0.237 120.837 120.400 0.332 0.000 2.026 40 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 40 K C 2.145 178.866 176.600 0.201 0.000 1.048 40 K CA 1.330 57.794 56.287 0.294 0.000 0.929 40 K CB -0.131 32.500 32.500 0.218 0.000 0.713 40 K HN 0.238 nan 8.250 nan 0.000 0.439 41 A N 1.103 124.024 122.820 0.169 0.000 1.865 41 A HA -0.167 4.152 4.320 -0.003 0.000 0.217 41 A C 2.311 180.005 177.584 0.183 0.000 1.191 41 A CA 2.219 54.346 52.037 0.149 0.000 0.623 41 A CB -1.082 17.997 19.000 0.131 0.000 0.826 41 A HN 0.348 nan 8.150 nan 0.000 0.444 42 V N -2.570 117.477 119.914 0.221 0.000 2.548 42 V HA -0.111 4.007 4.120 -0.003 0.000 0.249 42 V C 2.119 178.420 176.094 0.344 0.000 1.055 42 V CA 2.019 64.490 62.300 0.285 0.000 1.065 42 V CB -1.064 30.906 31.823 0.244 0.000 0.681 42 V HN 0.198 nan 8.190 nan 0.000 0.462 43 V N 0.957 121.044 119.914 0.287 0.000 2.548 43 V HA -0.130 3.989 4.120 -0.003 0.000 0.249 43 V C 2.431 178.621 176.094 0.160 0.000 1.055 43 V CA 2.145 64.592 62.300 0.244 0.000 1.065 43 V CB -0.837 31.149 31.823 0.273 0.000 0.681 43 V HN 0.508 nan 8.190 nan 0.000 0.462 44 D N 0.739 121.226 120.400 0.145 0.000 2.264 44 D HA -0.022 4.616 4.640 -0.003 0.000 0.208 44 D C 1.913 178.264 176.300 0.085 0.000 0.966 44 D CA 1.343 55.398 54.000 0.091 0.000 0.864 44 D CB 0.024 40.872 40.800 0.079 0.000 0.933 44 D HN 0.475 nan 8.370 nan 0.000 0.499 45 A N -0.465 122.437 122.820 0.136 0.000 2.307 45 A HA 0.463 4.782 4.320 -0.003 0.000 0.218 45 A C 1.541 179.115 177.584 -0.016 0.000 1.228 45 A CA 0.753 52.862 52.037 0.120 0.000 0.857 45 A CB 0.016 19.164 19.000 0.247 0.000 0.897 45 A HN 0.187 nan 8.150 nan 0.000 0.495 46 G N -2.013 106.759 108.800 -0.045 0.000 2.130 46 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 46 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 46 G C -0.224 174.463 174.900 -0.355 0.000 0.999 46 G CA 0.144 45.127 45.100 -0.196 0.000 0.686 46 G HN 0.406 nan 8.290 nan 0.000 0.515 47 Y N -0.740 119.593 120.300 0.055 0.000 2.567 47 Y HA 0.739 5.287 4.550 -0.003 0.000 0.333 47 Y C 0.833 176.783 175.900 0.084 0.000 1.106 47 Y CA -1.130 57.003 58.100 0.055 0.000 1.157 47 Y CB 1.036 39.530 38.460 0.056 0.000 1.277 47 Y HN 0.177 nan 8.280 nan 0.000 0.490 48 R N 0.571 121.221 120.500 0.249 0.000 2.312 48 R HA 0.609 4.948 4.340 -0.003 0.000 0.311 48 R C -0.583 175.841 176.300 0.207 0.000 1.004 48 R CA -0.421 55.795 56.100 0.193 0.000 0.902 48 R CB 0.534 30.911 30.300 0.128 0.000 1.073 48 R HN 0.929 nan 8.270 nan 0.000 0.457 49 G N 4.806 113.748 108.800 0.237 0.000 2.478 49 G HA2 0.570 4.528 3.960 -0.003 0.000 0.317 49 G HA3 0.570 4.528 3.960 -0.003 0.000 0.317 49 G C -0.935 174.043 174.900 0.131 0.000 1.259 49 G CA -0.617 44.628 45.100 0.241 0.000 0.933 49 G HN 0.539 nan 8.290 nan 0.000 0.478 50 I N 1.163 121.811 120.570 0.131 0.000 2.545 50 I HA 0.664 4.832 4.170 -0.003 0.000 0.292 50 I C -0.064 176.129 176.117 0.126 0.000 1.040 50 I CA -0.857 60.488 61.300 0.075 0.000 1.068 50 I CB 2.532 40.546 38.000 0.023 0.000 1.251 50 I HN 0.597 nan 8.210 nan 0.000 0.424 51 A N 5.274 128.154 122.820 0.100 0.000 2.442 51 A HA 0.624 4.943 4.320 -0.003 0.000 0.284 51 A C -0.938 176.810 177.584 0.273 0.000 1.058 51 A CA -0.636 51.512 52.037 0.184 0.000 0.738 51 A CB 0.598 19.655 19.000 0.095 0.000 1.242 51 A HN 0.777 nan 8.150 nan 0.000 0.421 52 H N 0.475 119.656 119.070 0.186 0.000 2.544 52 H HA 0.687 5.241 4.556 -0.003 0.000 0.342 52 H C -1.575 173.944 175.328 0.317 0.000 1.185 52 H CA -1.016 55.171 56.048 0.233 0.000 1.264 52 H CB 0.992 30.834 29.762 0.133 0.000 1.607 52 H HN 0.387 nan 8.280 nan 0.000 0.550 53 D N 1.150 121.737 120.400 0.312 0.000 2.233 53 D HA 0.194 4.833 4.640 -0.003 0.000 0.240 53 D C 0.556 177.020 176.300 0.273 0.000 1.074 53 D CA -0.595 53.550 54.000 0.242 0.000 0.838 53 D CB 1.745 42.692 40.800 0.245 0.000 1.124 53 D HN 0.448 nan 8.370 nan 0.000 0.475 54 R N 1.846 122.511 120.500 0.274 0.000 2.756 54 R HA 0.033 4.371 4.340 -0.003 0.000 0.264 54 R C 0.603 177.052 176.300 0.249 0.000 1.026 54 R CA -0.558 55.566 56.100 0.039 0.000 1.121 54 R CB 0.674 30.674 30.300 -0.500 0.000 0.999 54 R HN 0.483 nan 8.270 nan 0.000 0.449 55 R N 2.366 123.024 120.500 0.263 0.000 2.566 55 R HA 0.001 4.340 4.340 -0.003 0.000 0.273 55 R C 0.498 177.079 176.300 0.469 0.000 0.981 55 R CA 0.683 56.959 56.100 0.292 0.000 1.091 55 R CB -0.119 30.297 30.300 0.192 0.000 0.924 55 R HN 0.899 nan 8.270 nan 0.000 0.411 56 G N 1.414 110.418 108.800 0.341 0.000 2.155 56 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.257 56 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.257 56 G C -0.621 174.321 174.900 0.070 0.000 0.983 56 G CA 0.864 46.154 45.100 0.317 0.000 0.676 56 G HN 0.901 nan 8.290 nan 0.000 0.528 57 H N -1.569 117.545 119.070 0.072 0.000 2.865 57 H HA 0.615 5.170 4.556 -0.003 0.000 0.372 57 H C 1.035 176.283 175.328 -0.135 0.000 1.173 57 H CA 0.564 56.575 56.048 -0.062 0.000 1.147 57 H CB 1.276 31.026 29.762 -0.020 0.000 1.805 57 H HN 1.141 nan 8.280 nan 0.000 0.553 58 G N 0.607 109.294 108.800 -0.188 0.000 2.651 58 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.315 58 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.315 58 G C 0.389 175.028 174.900 -0.434 0.000 1.258 58 G CA 0.738 45.620 45.100 -0.363 0.000 1.002 58 G HN 0.765 nan 8.290 nan 0.000 0.551 59 H N 1.214 120.163 119.070 -0.203 0.000 2.542 59 H HA 0.461 5.016 4.556 -0.003 0.000 0.283 59 H C 1.138 176.453 175.328 -0.022 0.000 1.059 59 H CA 0.627 56.517 56.048 -0.264 0.000 1.162 59 H CB 0.047 29.330 29.762 -0.798 0.000 1.539 59 H HN 0.283 nan 8.280 nan 0.000 0.543 60 S N 0.512 116.316 115.700 0.174 0.000 2.645 60 S HA 0.126 4.594 4.470 -0.003 0.000 0.266 60 S C 0.541 175.237 174.600 0.159 0.000 1.258 60 S CA -0.464 57.871 58.200 0.225 0.000 0.990 60 S CB 1.175 64.527 63.200 0.254 0.000 0.967 60 S HN 0.192 nan 8.310 nan 0.000 0.556 61 T N 4.537 119.186 114.554 0.158 0.000 2.905 61 T HA 0.094 4.443 4.350 -0.003 0.000 0.299 61 T C -2.246 172.531 174.700 0.128 0.000 1.024 61 T CA -0.358 61.816 62.100 0.125 0.000 1.151 61 T CB -0.085 68.852 68.868 0.116 0.000 0.987 61 T HN 0.354 nan 8.240 nan 0.000 0.535 62 P HA 0.177 nan 4.420 nan 0.000 0.237 62 P C 0.211 177.615 177.300 0.172 0.000 1.788 62 P CA -0.369 62.806 63.100 0.126 0.000 1.061 62 P CB -0.507 31.243 31.700 0.083 0.000 1.967 63 V N -0.377 119.648 119.914 0.185 0.000 3.003 63 V HA 0.200 4.318 4.120 -0.003 0.000 0.305 63 V C 1.280 177.549 176.094 0.291 0.000 1.078 63 V CA -0.498 61.904 62.300 0.170 0.000 1.083 63 V CB 1.254 33.093 31.823 0.025 0.000 1.039 63 V HN 0.465 nan 8.190 nan 0.000 0.481 64 W N 1.632 122.988 121.300 0.095 0.000 2.539 64 W HA 0.119 4.775 4.660 -0.006 0.000 0.281 64 W C 0.144 176.750 176.519 0.144 0.000 1.220 64 W CA 0.940 58.381 57.345 0.159 0.000 1.332 64 W CB 0.325 29.837 29.460 0.087 0.000 1.095 64 W HN 0.958 nan 8.180 nan 0.000 0.571 65 D N -2.014 118.324 120.400 -0.104 0.000 2.506 65 D HA 0.484 5.123 4.640 -0.003 0.000 0.254 65 D C 0.721 176.768 176.300 -0.420 0.000 1.089 65 D CA -0.051 53.790 54.000 -0.264 0.000 1.050 65 D CB 0.638 41.431 40.800 -0.010 0.000 1.221 65 D HN 0.060 nan 8.370 nan 0.000 0.589 66 G N -1.657 106.954 108.800 -0.316 0.000 2.137 66 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.237 66 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.237 66 G C -0.534 174.074 174.900 -0.487 0.000 1.002 66 G CA -0.166 44.729 45.100 -0.342 0.000 0.702 66 G HN 0.369 nan 8.290 nan 0.000 0.515 67 Y N 1.895 122.066 120.300 -0.214 0.000 2.735 67 Y HA 0.459 5.006 4.550 -0.004 0.000 0.354 67 Y C 0.787 176.379 175.900 -0.513 0.000 1.288 67 Y CA -0.473 57.510 58.100 -0.194 0.000 1.836 67 Y CB -0.120 38.343 38.460 0.006 0.000 1.920 67 Y HN 0.569 nan 8.280 nan 0.000 0.438 68 D N -3.004 116.824 120.400 -0.954 0.000 2.602 68 D HA 0.266 4.904 4.640 -0.003 0.000 0.236 68 D C -0.050 175.655 176.300 -0.993 0.000 1.209 68 D CA -0.750 52.822 54.000 -0.715 0.000 0.831 68 D CB 0.434 41.042 40.800 -0.321 0.000 1.478 68 D HN -0.053 nan 8.370 nan 0.000 0.438 69 F N 0.378 120.203 119.950 -0.208 0.000 2.234 69 F HA -0.039 4.486 4.527 -0.003 0.000 0.299 69 F C 1.814 177.644 175.800 0.050 0.000 1.087 69 F CA 0.908 58.950 58.000 0.071 0.000 1.340 69 F CB -0.293 38.925 39.000 0.364 0.000 1.031 69 F HN 0.382 nan 8.300 nan 0.000 0.500 70 D N -0.466 120.010 120.400 0.128 0.000 2.117 70 D HA -0.134 4.505 4.640 -0.003 0.000 0.197 70 D C 2.292 178.630 176.300 0.064 0.000 0.987 70 D CA 1.789 55.850 54.000 0.100 0.000 0.829 70 D CB -0.671 40.149 40.800 0.034 0.000 0.961 70 D HN 0.185 nan 8.370 nan 0.000 0.460 71 T N 0.718 115.218 114.554 -0.089 0.000 2.777 71 T HA -0.103 4.245 4.350 -0.003 0.000 0.266 71 T C 1.705 176.454 174.700 0.082 0.000 1.040 71 T CA 0.606 62.665 62.100 -0.067 0.000 1.141 71 T CB -0.315 68.423 68.868 -0.218 0.000 0.868 71 T HN 0.031 nan 8.240 nan 0.000 0.444 72 F N 1.990 122.000 119.950 0.100 0.000 2.126 72 F HA 0.022 4.548 4.527 -0.002 0.000 0.299 72 F C 2.705 178.615 175.800 0.184 0.000 1.096 72 F CA 0.250 58.327 58.000 0.129 0.000 1.255 72 F CB -1.496 37.584 39.000 0.134 0.000 0.997 72 F HN 0.159 nan 8.300 nan 0.000 0.479 73 A N -0.108 122.970 122.820 0.430 0.000 1.930 73 A HA -0.156 4.163 4.320 -0.003 0.000 0.217 73 A C 1.946 179.755 177.584 0.375 0.000 1.175 73 A CA 1.887 54.178 52.037 0.423 0.000 0.627 73 A CB -0.736 18.527 19.000 0.439 0.000 0.815 73 A HN 0.271 nan 8.150 nan 0.000 0.443 74 D N 0.196 120.779 120.400 0.306 0.000 2.149 74 D HA -0.084 4.555 4.640 -0.003 0.000 0.201 74 D C 1.216 177.580 176.300 0.106 0.000 0.972 74 D CA 1.142 55.282 54.000 0.233 0.000 0.835 74 D CB -0.376 40.546 40.800 0.202 0.000 0.966 74 D HN 0.349 nan 8.370 nan 0.000 0.476 75 D N 0.283 120.762 120.400 0.131 0.000 2.117 75 D HA -0.118 4.521 4.640 -0.003 0.000 0.197 75 D C 2.126 178.420 176.300 -0.010 0.000 0.987 75 D CA 0.313 54.363 54.000 0.084 0.000 0.829 75 D CB -0.289 40.605 40.800 0.157 0.000 0.961 75 D HN 0.136 nan 8.370 nan 0.000 0.460 76 L N 1.238 122.456 121.223 -0.010 0.000 2.046 76 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 76 L C 1.663 178.398 176.870 -0.225 0.000 1.077 76 L CA 1.656 56.373 54.840 -0.206 0.000 0.747 76 L CB -0.729 41.230 42.059 -0.166 0.000 0.896 76 L HN 0.017 nan 8.230 nan 0.000 0.432 77 N N -0.724 117.924 118.700 -0.088 0.000 2.104 77 N HA -0.234 4.504 4.740 -0.003 0.000 0.190 77 N C 1.294 176.718 175.510 -0.145 0.000 1.024 77 N CA 1.669 54.638 53.050 -0.134 0.000 0.853 77 N CB -0.083 38.089 38.487 -0.525 0.000 1.008 77 N HN 0.436 nan 8.380 nan 0.000 0.424 78 D N 0.897 121.231 120.400 -0.111 0.000 2.144 78 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 78 D C 1.976 178.198 176.300 -0.130 0.000 0.984 78 D CA 0.426 54.374 54.000 -0.087 0.000 0.834 78 D CB -0.263 40.512 40.800 -0.041 0.000 0.955 78 D HN 0.282 nan 8.370 nan 0.000 0.465 79 L N 0.437 121.541 121.223 -0.199 0.000 2.056 79 L HA -0.060 4.279 4.340 -0.003 0.000 0.207 79 L C 2.123 178.822 176.870 -0.285 0.000 1.078 79 L CA 1.295 55.957 54.840 -0.297 0.000 0.749 79 L CB -0.359 41.437 42.059 -0.438 0.000 0.901 79 L HN -0.013 nan 8.230 nan 0.000 0.433 80 L N -1.249 119.816 121.223 -0.264 0.000 2.093 80 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 80 L C 2.284 179.073 176.870 -0.136 0.000 1.085 80 L CA 1.536 56.248 54.840 -0.214 0.000 0.755 80 L CB -1.037 40.889 42.059 -0.221 0.000 0.904 80 L HN 0.285 nan 8.230 nan 0.000 0.435 81 T N -1.305 113.182 114.554 -0.112 0.000 2.812 81 T HA -0.177 4.172 4.350 -0.003 0.000 0.264 81 T C 1.506 176.167 174.700 -0.066 0.000 1.042 81 T CA 1.449 63.506 62.100 -0.072 0.000 1.140 81 T CB -0.183 68.649 68.868 -0.059 0.000 0.870 81 T HN 0.299 nan 8.240 nan 0.000 0.445 82 D N 1.238 121.591 120.400 -0.079 0.000 2.123 82 D HA -0.052 4.586 4.640 -0.003 0.000 0.196 82 D C 1.731 177.997 176.300 -0.056 0.000 0.992 82 D CA 0.941 54.906 54.000 -0.058 0.000 0.833 82 D CB -0.302 40.460 40.800 -0.063 0.000 0.954 82 D HN 0.307 nan 8.370 nan 0.000 0.455 83 L N -0.436 120.733 121.223 -0.090 0.000 2.599 83 L HA 0.050 4.389 4.340 -0.003 0.000 0.230 83 L C 0.327 177.166 176.870 -0.053 0.000 1.141 83 L CA 0.176 54.973 54.840 -0.071 0.000 0.877 83 L CB -0.301 41.686 42.059 -0.120 0.000 1.009 83 L HN 0.035 nan 8.230 nan 0.000 0.447 84 D N 1.486 121.853 120.400 -0.055 0.000 2.735 84 D HA -0.207 4.431 4.640 -0.003 0.000 0.235 84 D C -0.272 176.003 176.300 -0.042 0.000 1.175 84 D CA 0.588 54.564 54.000 -0.041 0.000 0.683 84 D CB -0.880 39.906 40.800 -0.024 0.000 1.008 84 D HN 0.157 nan 8.370 nan 0.000 0.416 85 L N 1.227 122.413 121.223 -0.061 0.000 2.326 85 L HA 0.478 4.816 4.340 -0.003 0.000 0.278 85 L C 1.187 178.029 176.870 -0.047 0.000 1.092 85 L CA -0.423 54.382 54.840 -0.060 0.000 0.810 85 L CB 1.035 43.038 42.059 -0.095 0.000 1.153 85 L HN -0.023 nan 8.230 nan 0.000 0.439 86 R N 1.225 121.705 120.500 -0.034 0.000 2.837 86 R HA 0.246 4.584 4.340 -0.003 0.000 0.271 86 R C -0.633 175.653 176.300 -0.024 0.000 0.993 86 R CA -0.973 55.112 56.100 -0.025 0.000 0.931 86 R CB 1.261 31.552 30.300 -0.016 0.000 1.206 86 R HN 0.605 nan 8.270 nan 0.000 0.474 87 D N 0.068 120.455 120.400 -0.021 0.000 2.772 87 D HA -0.133 4.506 4.640 -0.003 0.000 0.233 87 D C -0.824 175.458 176.300 -0.030 0.000 1.143 87 D CA 0.619 54.607 54.000 -0.020 0.000 0.700 87 D CB -0.612 40.182 40.800 -0.010 0.000 1.076 87 D HN 0.196 nan 8.370 nan 0.000 0.430 88 V N 0.274 120.158 119.914 -0.050 0.000 2.732 88 V HA 0.394 4.512 4.120 -0.003 0.000 0.297 88 V C 1.208 177.244 176.094 -0.097 0.000 1.060 88 V CA 0.021 62.272 62.300 -0.082 0.000 1.038 88 V CB 1.879 33.633 31.823 -0.115 0.000 1.003 88 V HN 0.188 nan 8.190 nan 0.000 0.481 89 T N 5.952 120.424 114.554 -0.136 0.000 2.767 89 T HA 0.555 4.904 4.350 -0.003 0.000 0.284 89 T C -0.314 174.245 174.700 -0.236 0.000 0.973 89 T CA -0.239 61.773 62.100 -0.146 0.000 0.996 89 T CB 0.538 69.311 68.868 -0.157 0.000 0.927 89 T HN 0.342 nan 8.240 nan 0.000 0.456 90 L N 3.643 124.752 121.223 -0.191 0.000 2.289 90 L HA 0.657 4.995 4.340 -0.003 0.000 0.285 90 L C -0.522 176.202 176.870 -0.243 0.000 1.049 90 L CA -0.949 53.745 54.840 -0.243 0.000 0.804 90 L CB 1.455 43.411 42.059 -0.172 0.000 1.195 90 L HN 0.307 nan 8.230 nan 0.000 0.428 91 V N 2.656 122.339 119.914 -0.384 0.000 2.483 91 V HA 0.724 4.842 4.120 -0.003 0.000 0.297 91 V C -0.090 175.909 176.094 -0.159 0.000 1.027 91 V CA -0.458 61.648 62.300 -0.324 0.000 0.855 91 V CB 1.585 33.010 31.823 -0.663 0.000 0.995 91 V HN 0.865 nan 8.190 nan 0.000 0.424 92 A N 3.476 126.329 122.820 0.056 0.000 2.401 92 A HA 0.799 5.117 4.320 -0.003 0.000 0.310 92 A C -0.986 176.806 177.584 0.347 0.000 1.075 92 A CA -0.584 51.580 52.037 0.211 0.000 0.746 92 A CB 1.471 20.523 19.000 0.087 0.000 1.277 92 A HN 0.955 nan 8.150 nan 0.000 0.425 93 H N 1.601 120.870 119.070 0.331 0.000 2.524 93 H HA 0.566 5.121 4.556 -0.002 0.000 0.353 93 H C 0.734 176.052 175.328 -0.016 0.000 1.136 93 H CA 0.531 56.622 56.048 0.072 0.000 1.193 93 H CB 1.665 31.373 29.762 -0.090 0.000 1.558 93 H HN 1.121 nan 8.280 nan 0.000 0.515 94 S N 2.428 117.746 115.700 -0.635 0.000 4.059 94 S HA -0.385 4.084 4.470 -0.003 0.000 0.624 94 S C 1.839 176.303 174.600 -0.226 0.000 2.019 94 S CA 2.426 60.323 58.200 -0.505 0.000 4.197 94 S CB -1.359 61.354 63.200 -0.812 0.000 0.215 94 S HN 0.889 nan 8.310 nan 0.000 0.609 95 M N 1.211 120.719 119.600 -0.153 0.000 2.460 95 M HA 0.208 4.686 4.480 -0.003 0.000 0.263 95 M C 1.817 178.195 176.300 0.130 0.000 1.071 95 M CA 2.124 57.457 55.300 0.055 0.000 1.096 95 M CB -0.963 31.776 32.600 0.232 0.000 1.408 95 M HN 0.513 nan 8.290 nan 0.000 0.463 96 G N 0.855 109.665 108.800 0.016 0.000 2.462 96 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.220 96 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.220 96 G C 1.452 176.363 174.900 0.020 0.000 1.121 96 G CA 0.748 45.864 45.100 0.027 0.000 0.758 96 G HN 0.640 nan 8.290 nan 0.000 0.559 97 G N 0.623 109.389 108.800 -0.057 0.000 2.448 97 G HA2 0.086 4.044 3.960 -0.003 0.000 0.219 97 G HA3 0.086 4.044 3.960 -0.003 0.000 0.219 97 G C 1.665 176.345 174.900 -0.367 0.000 1.127 97 G CA 1.248 46.263 45.100 -0.142 0.000 0.766 97 G HN 0.547 nan 8.290 nan 0.000 0.552 98 G N 0.341 108.803 108.800 -0.564 0.000 2.403 98 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.216 98 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.216 98 G C 1.464 176.108 174.900 -0.426 0.000 1.154 98 G CA 1.007 45.298 45.100 -1.348 0.000 0.784 98 G HN 0.529 nan 8.290 nan 0.000 0.538 99 E N -0.067 120.260 120.200 0.212 0.000 2.085 99 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 99 E C 2.325 179.062 176.600 0.229 0.000 0.994 99 E CA 0.715 57.349 56.400 0.390 0.000 0.801 99 E CB -0.197 29.703 29.700 0.333 0.000 0.743 99 E HN 0.433 nan 8.360 nan 0.000 0.453 100 L N 0.160 121.448 121.223 0.108 0.000 2.027 100 L HA -0.135 4.203 4.340 -0.003 0.000 0.206 100 L C 2.485 179.462 176.870 0.179 0.000 1.074 100 L CA 1.487 56.398 54.840 0.118 0.000 0.745 100 L CB -0.355 41.751 42.059 0.078 0.000 0.898 100 L HN 0.242 nan 8.230 nan 0.000 0.433 101 A N -0.015 122.869 122.820 0.106 0.000 1.877 101 A HA -0.278 4.040 4.320 -0.003 0.000 0.216 101 A C 2.282 180.009 177.584 0.238 0.000 1.186 101 A CA 1.916 54.091 52.037 0.231 0.000 0.620 101 A CB -0.576 18.399 19.000 -0.042 0.000 0.822 101 A HN 0.449 nan 8.150 nan 0.000 0.443 102 R N -1.592 119.043 120.500 0.224 0.000 2.148 102 R HA -0.103 4.236 4.340 -0.003 0.000 0.223 102 R C 1.824 178.262 176.300 0.231 0.000 1.088 102 R CA 1.575 57.840 56.100 0.276 0.000 0.985 102 R CB -0.973 29.557 30.300 0.384 0.000 0.880 102 R HN 0.620 nan 8.270 nan 0.000 0.451 103 Y N -0.293 120.109 120.300 0.169 0.000 2.145 103 Y HA -0.191 4.357 4.550 -0.003 0.000 0.286 103 Y C 1.829 177.784 175.900 0.093 0.000 1.145 103 Y CA 1.964 60.174 58.100 0.183 0.000 1.148 103 Y CB -0.298 38.229 38.460 0.111 0.000 0.981 103 Y HN -0.094 nan 8.280 nan 0.000 0.507 104 V N 0.053 119.972 119.914 0.009 0.000 2.343 104 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 104 V C 2.593 178.604 176.094 -0.138 0.000 1.051 104 V CA 1.983 64.178 62.300 -0.176 0.000 1.036 104 V CB -1.514 30.092 31.823 -0.363 0.000 0.654 104 V HN 0.641 nan 8.190 nan 0.000 0.451 105 G N -0.611 108.175 108.800 -0.024 0.000 2.422 105 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.218 105 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.218 105 G C 1.806 176.637 174.900 -0.116 0.000 1.146 105 G CA 0.662 45.754 45.100 -0.015 0.000 0.769 105 G HN 0.442 nan 8.290 nan 0.000 0.547 106 R N -1.419 118.953 120.500 -0.214 0.000 2.128 106 R HA 0.151 4.490 4.340 -0.003 0.000 0.211 106 R C 1.931 177.854 176.300 -0.629 0.000 1.067 106 R CA 0.739 56.589 56.100 -0.417 0.000 1.010 106 R CB -0.006 29.959 30.300 -0.558 0.000 0.922 106 R HN 0.356 nan 8.270 nan 0.000 0.457 107 H N -0.896 117.961 119.070 -0.356 0.000 2.874 107 H HA 0.270 4.824 4.556 -0.003 0.000 0.264 107 H C 0.957 176.060 175.328 -0.376 0.000 1.007 107 H CA 0.760 56.556 56.048 -0.421 0.000 1.207 107 H CB 1.100 30.399 29.762 -0.773 0.000 1.487 107 H HN 0.338 nan 8.280 nan 0.000 0.505 108 G N 0.963 109.602 108.800 -0.269 0.000 2.741 108 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.222 108 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.222 108 G C 0.722 175.528 174.900 -0.156 0.000 1.364 108 G CA 0.192 45.188 45.100 -0.174 0.000 0.866 108 G HN 0.343 nan 8.290 nan 0.000 0.555 109 T N -2.548 111.954 114.554 -0.088 0.000 3.215 109 T HA 0.507 4.856 4.350 -0.003 0.000 0.271 109 T C 2.048 176.740 174.700 -0.013 0.000 1.012 109 T CA 0.980 63.050 62.100 -0.049 0.000 0.899 109 T CB 0.725 69.545 68.868 -0.079 0.000 1.089 109 T HN 1.816 nan 8.240 nan 0.000 0.552 110 G N 2.200 110.994 108.800 -0.009 0.000 2.432 110 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.219 110 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.219 110 G C 1.665 176.571 174.900 0.010 0.000 1.135 110 G CA -0.011 45.088 45.100 -0.001 0.000 0.767 110 G HN 0.512 nan 8.290 nan 0.000 0.550 111 R N -0.676 119.844 120.500 0.034 0.000 2.317 111 R HA 0.314 4.652 4.340 -0.003 0.000 0.208 111 R C 0.008 176.311 176.300 0.005 0.000 0.914 111 R CA -0.164 55.950 56.100 0.023 0.000 1.060 111 R CB 0.076 30.401 30.300 0.042 0.000 1.015 111 R HN 0.277 nan 8.270 nan 0.000 0.498 112 L N -0.230 120.998 121.223 0.008 0.000 2.331 112 L HA 0.427 4.765 4.340 -0.003 0.000 0.275 112 L C 1.216 178.072 176.870 -0.023 0.000 1.022 112 L CA -0.602 54.229 54.840 -0.015 0.000 0.812 112 L CB 1.890 43.941 42.059 -0.013 0.000 1.257 112 L HN -0.083 nan 8.230 nan 0.000 0.435 113 R N 1.029 121.510 120.500 -0.031 0.000 2.103 113 R HA 0.158 4.497 4.340 -0.003 0.000 0.212 113 R C 0.224 176.512 176.300 -0.021 0.000 1.107 113 R CA 0.906 56.986 56.100 -0.033 0.000 1.025 113 R CB 0.574 30.846 30.300 -0.046 0.000 0.929 113 R HN 0.859 nan 8.270 nan 0.000 0.456 114 S N -1.589 114.111 115.700 0.000 0.000 2.636 114 S HA 0.769 5.238 4.470 -0.003 0.000 0.268 114 S C -1.500 173.179 174.600 0.132 0.000 1.159 114 S CA -0.642 57.615 58.200 0.095 0.000 0.815 114 S CB 1.705 64.951 63.200 0.077 0.000 1.130 114 S HN 0.252 nan 8.310 nan 0.000 0.471 115 A N 0.151 123.119 122.820 0.247 0.000 2.549 115 A HA 0.830 5.149 4.320 -0.003 0.000 0.297 115 A C -1.495 176.126 177.584 0.062 0.000 1.061 115 A CA -0.796 51.324 52.037 0.139 0.000 0.690 115 A CB 1.742 20.852 19.000 0.183 0.000 1.287 115 A HN 1.340 nan 8.150 nan 0.000 0.402 116 V N 1.956 121.853 119.914 -0.027 0.000 2.588 116 V HA 0.474 4.592 4.120 -0.003 0.000 0.304 116 V C -0.718 175.365 176.094 -0.018 0.000 1.042 116 V CA -0.279 61.951 62.300 -0.117 0.000 0.877 116 V CB 1.590 33.351 31.823 -0.104 0.000 0.996 116 V HN 0.734 nan 8.190 nan 0.000 0.425 117 L N 5.581 126.787 121.223 -0.029 0.000 2.318 117 L HA 0.522 4.860 4.340 -0.003 0.000 0.277 117 L C -0.849 176.006 176.870 -0.026 0.000 1.008 117 L CA -0.532 54.301 54.840 -0.011 0.000 0.846 117 L CB 1.560 43.598 42.059 -0.035 0.000 1.220 117 L HN 0.472 nan 8.230 nan 0.000 0.423 118 L N 3.674 124.889 121.223 -0.013 0.000 2.265 118 L HA 0.381 4.720 4.340 -0.003 0.000 0.289 118 L C 0.622 177.373 176.870 -0.198 0.000 1.033 118 L CA 0.417 55.178 54.840 -0.132 0.000 0.814 118 L CB 1.243 43.194 42.059 -0.179 0.000 1.203 118 L HN 0.639 nan 8.230 nan 0.000 0.423 119 S N 3.150 118.602 115.700 -0.413 0.000 3.550 119 S HA -0.168 4.300 4.470 -0.003 0.000 0.372 119 S C 0.300 174.700 174.600 -0.334 0.000 0.966 119 S CA 0.820 58.553 58.200 -0.779 0.000 1.229 119 S CB -1.674 61.165 63.200 -0.600 0.000 0.917 119 S HN 1.112 nan 8.310 nan 0.000 0.496 120 A N 0.737 123.489 122.820 -0.112 0.000 2.294 120 A HA 0.813 5.132 4.320 -0.003 0.000 0.330 120 A C 1.342 178.926 177.584 -0.000 0.000 1.133 120 A CA -0.452 51.541 52.037 -0.073 0.000 0.836 120 A CB 0.485 19.439 19.000 -0.078 0.000 1.190 120 A HN 0.813 nan 8.150 nan 0.000 0.492 121 I N -1.812 118.717 120.570 -0.068 0.000 2.493 121 I HA 0.074 4.242 4.170 -0.003 0.000 0.254 121 I C -1.692 174.428 176.117 0.005 0.000 1.160 121 I CA -0.125 61.164 61.300 -0.018 0.000 1.445 121 I CB -1.469 36.536 38.000 0.008 0.000 1.086 121 I HN 0.188 nan 8.210 nan 0.000 0.433 122 P HA 0.116 nan 4.420 nan 0.000 0.269 122 P C -2.077 175.225 177.300 0.003 0.000 1.215 122 P CA -0.832 62.270 63.100 0.003 0.000 0.780 122 P CB 0.137 31.757 31.700 -0.133 0.000 0.898 123 P HA 0.026 nan 4.420 nan 0.000 0.217 123 P C -0.128 177.261 177.300 0.149 0.000 1.153 123 P CA 0.862 64.016 63.100 0.090 0.000 0.843 123 P CB 0.554 32.269 31.700 0.025 0.000 0.794 124 V N -0.527 119.435 119.914 0.080 0.000 2.924 124 V HA 0.225 4.343 4.120 -0.003 0.000 0.300 124 V C 0.461 176.581 176.094 0.043 0.000 1.227 124 V CA -0.569 61.763 62.300 0.053 0.000 0.954 124 V CB 1.872 33.690 31.823 -0.009 0.000 1.055 124 V HN -0.205 nan 8.190 nan 0.000 0.429 125 M N 4.243 123.872 119.600 0.049 0.000 2.357 125 M HA 0.199 4.678 4.480 -0.003 0.000 0.266 125 M C 0.818 177.172 176.300 0.090 0.000 1.095 125 M CA 0.949 56.304 55.300 0.091 0.000 1.156 125 M CB -0.038 32.680 32.600 0.196 0.000 1.365 125 M HN 0.611 nan 8.290 nan 0.000 0.447 126 I N 2.485 123.048 120.570 -0.011 0.000 2.683 126 I HA -0.053 4.115 4.170 -0.003 0.000 0.286 126 I C 0.737 176.874 176.117 0.035 0.000 1.175 126 I CA 0.213 61.516 61.300 0.005 0.000 1.429 126 I CB 0.142 38.029 38.000 -0.189 0.000 1.371 126 I HN 0.052 nan 8.210 nan 0.000 0.569 127 K N 5.865 126.297 120.400 0.053 0.000 2.382 127 K HA 0.382 4.700 4.320 -0.003 0.000 0.275 127 K C -0.342 176.280 176.600 0.037 0.000 1.009 127 K CA 0.169 56.474 56.287 0.031 0.000 0.970 127 K CB 0.387 32.899 32.500 0.019 0.000 0.934 127 K HN 0.886 nan 8.250 nan 0.000 0.479 128 S N 1.702 117.416 115.700 0.024 0.000 2.727 128 S HA 0.184 4.652 4.470 -0.003 0.000 0.278 128 S C -0.108 174.501 174.600 0.015 0.000 1.186 128 S CA -0.831 57.385 58.200 0.026 0.000 0.836 128 S CB 0.857 64.073 63.200 0.028 0.000 1.186 128 S HN 0.607 nan 8.310 nan 0.000 0.499 129 D N 0.594 121.002 120.400 0.013 0.000 2.219 129 D HA -0.020 4.618 4.640 -0.003 0.000 0.205 129 D C 1.430 177.732 176.300 0.004 0.000 0.970 129 D CA 1.095 55.100 54.000 0.007 0.000 0.851 129 D CB -0.079 40.725 40.800 0.007 0.000 0.943 129 D HN 0.602 nan 8.370 nan 0.000 0.488 130 K N 0.090 120.492 120.400 0.004 0.000 2.305 130 K HA -0.066 4.252 4.320 -0.003 0.000 0.199 130 K C 0.293 176.892 176.600 -0.002 0.000 1.047 130 K CA 0.384 56.671 56.287 0.000 0.000 0.976 130 K CB 0.285 32.785 32.500 -0.000 0.000 0.765 130 K HN -0.115 nan 8.250 nan 0.000 0.474 131 N N 0.518 119.218 118.700 0.000 0.000 2.791 131 N HA 0.169 4.907 4.740 -0.003 0.000 0.265 131 N C -2.338 173.171 175.510 -0.002 0.000 1.580 131 N CA -1.926 51.122 53.050 -0.003 0.000 0.809 131 N CB 1.591 40.078 38.487 0.000 0.000 1.178 131 N HN -0.069 nan 8.380 nan 0.000 0.499 132 P HA 0.045 nan 4.420 nan 0.000 0.229 132 P C -0.207 177.087 177.300 -0.010 0.000 1.160 132 P CA 0.823 63.920 63.100 -0.005 0.000 0.777 132 P CB 0.519 32.215 31.700 -0.005 0.000 0.814 133 D N -0.206 120.186 120.400 -0.014 0.000 2.325 133 D HA 0.131 4.769 4.640 -0.003 0.000 0.225 133 D C 1.396 177.683 176.300 -0.021 0.000 1.096 133 D CA 0.216 54.204 54.000 -0.021 0.000 0.844 133 D CB 0.038 40.821 40.800 -0.028 0.000 0.925 133 D HN 0.127 nan 8.370 nan 0.000 0.513 134 G N -0.061 108.732 108.800 -0.011 0.000 2.535 134 G HA2 0.357 4.316 3.960 -0.003 0.000 0.282 134 G HA3 0.357 4.316 3.960 -0.003 0.000 0.282 134 G C -0.093 174.800 174.900 -0.012 0.000 1.350 134 G CA -0.374 44.727 45.100 0.001 0.000 1.039 134 G HN -0.005 nan 8.290 nan 0.000 0.509 135 V N 2.201 122.116 119.914 0.002 0.000 2.465 135 V HA 0.268 4.386 4.120 -0.003 0.000 0.279 135 V C -1.809 174.226 176.094 -0.098 0.000 1.045 135 V CA -1.199 61.041 62.300 -0.101 0.000 0.938 135 V CB 1.456 33.161 31.823 -0.196 0.000 0.986 135 V HN 0.501 nan 8.190 nan 0.000 0.467 136 P HA 0.116 nan 4.420 nan 0.000 0.272 136 P C 0.579 177.842 177.300 -0.063 0.000 1.223 136 P CA -0.143 62.919 63.100 -0.064 0.000 0.784 136 P CB 0.680 32.343 31.700 -0.062 0.000 0.923 137 D N 1.534 121.990 120.400 0.093 0.000 2.149 137 D HA -0.182 4.456 4.640 -0.003 0.000 0.198 137 D C 1.326 177.705 176.300 0.132 0.000 0.990 137 D CA 1.504 55.646 54.000 0.237 0.000 0.839 137 D CB 0.089 41.035 40.800 0.244 0.000 0.948 137 D HN 0.581 nan 8.370 nan 0.000 0.460 138 E N 0.427 120.648 120.200 0.036 0.000 2.160 138 E HA -0.135 4.213 4.350 -0.003 0.000 0.195 138 E C 2.295 178.876 176.600 -0.033 0.000 0.991 138 E CA 0.485 56.893 56.400 0.014 0.000 0.810 138 E CB 0.051 29.750 29.700 -0.003 0.000 0.742 138 E HN 0.106 nan 8.360 nan 0.000 0.466 139 V N 0.606 120.424 119.914 -0.160 0.000 2.295 139 V HA -0.239 3.880 4.120 -0.003 0.000 0.246 139 V C 1.837 177.817 176.094 -0.190 0.000 1.049 139 V CA 1.668 63.822 62.300 -0.244 0.000 1.024 139 V CB -0.482 31.070 31.823 -0.450 0.000 0.648 139 V HN 0.194 nan 8.190 nan 0.000 0.447 140 F N 0.535 120.509 119.950 0.041 0.000 2.186 140 F HA -0.107 4.418 4.527 -0.004 0.000 0.299 140 F C 2.287 178.106 175.800 0.031 0.000 1.090 140 F CA 1.220 59.234 58.000 0.025 0.000 1.307 140 F CB -0.921 38.099 39.000 0.034 0.000 1.019 140 F HN 0.205 nan 8.300 nan 0.000 0.489 141 D N 0.321 120.842 120.400 0.201 0.000 2.104 141 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 141 D C 2.390 178.725 176.300 0.057 0.000 0.994 141 D CA 1.596 55.660 54.000 0.106 0.000 0.830 141 D CB -0.684 40.162 40.800 0.077 0.000 0.959 141 D HN 0.238 nan 8.370 nan 0.000 0.452 142 A N 0.680 123.533 122.820 0.056 0.000 1.902 142 A HA -0.121 4.198 4.320 -0.003 0.000 0.217 142 A C 2.435 180.056 177.584 0.062 0.000 1.181 142 A CA 0.907 52.974 52.037 0.050 0.000 0.623 142 A CB -0.754 18.289 19.000 0.072 0.000 0.818 142 A HN 0.208 nan 8.150 nan 0.000 0.443 143 L N -0.792 120.522 121.223 0.151 0.000 2.046 143 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 143 L C 2.584 179.438 176.870 -0.028 0.000 1.077 143 L CA 1.844 56.836 54.840 0.252 0.000 0.747 143 L CB -0.494 41.795 42.059 0.383 0.000 0.896 143 L HN 0.350 nan 8.230 nan 0.000 0.432 144 K N -0.143 120.254 120.400 -0.004 0.000 2.097 144 K HA -0.170 4.148 4.320 -0.003 0.000 0.205 144 K C 1.891 178.396 176.600 -0.159 0.000 1.050 144 K CA 1.454 57.707 56.287 -0.057 0.000 0.938 144 K CB -0.285 32.202 32.500 -0.021 0.000 0.718 144 K HN 0.351 nan 8.250 nan 0.000 0.442 145 N N 0.239 118.851 118.700 -0.147 0.000 2.244 145 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 145 N C 1.927 177.253 175.510 -0.307 0.000 1.016 145 N CA 0.731 53.683 53.050 -0.164 0.000 0.866 145 N CB 0.044 38.476 38.487 -0.091 0.000 0.980 145 N HN 0.212 nan 8.380 nan 0.000 0.430 146 G N 0.591 109.051 108.800 -0.567 0.000 2.404 146 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.215 146 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.215 146 G C 1.562 175.810 174.900 -1.086 0.000 1.174 146 G CA 0.600 45.085 45.100 -1.024 0.000 0.780 146 G HN 0.191 nan 8.290 nan 0.000 0.537 147 V N 0.909 120.184 119.914 -1.065 0.000 2.407 147 V HA -0.096 4.022 4.120 -0.003 0.000 0.248 147 V C 2.830 178.742 176.094 -0.303 0.000 1.055 147 V CA 1.354 63.301 62.300 -0.590 0.000 1.049 147 V CB -0.345 31.327 31.823 -0.252 0.000 0.662 147 V HN 0.323 nan 8.190 nan 0.000 0.455 148 L N -0.715 120.365 121.223 -0.238 0.000 2.313 148 L HA -0.073 4.266 4.340 -0.003 0.000 0.214 148 L C 2.471 179.272 176.870 -0.114 0.000 1.119 148 L CA 1.152 55.916 54.840 -0.128 0.000 0.809 148 L CB -0.634 41.372 42.059 -0.088 0.000 0.933 148 L HN 0.344 nan 8.230 nan 0.000 0.449 149 T N -1.470 112.995 114.554 -0.149 0.000 2.770 149 T HA -0.046 4.302 4.350 -0.003 0.000 0.258 149 T C 0.782 175.439 174.700 -0.071 0.000 1.039 149 T CA 0.977 63.020 62.100 -0.095 0.000 1.143 149 T CB 0.174 68.985 68.868 -0.094 0.000 0.866 149 T HN 0.063 nan 8.240 nan 0.000 0.428 150 E N 0.392 120.536 120.200 -0.094 0.000 2.639 150 E HA 0.093 4.442 4.350 -0.003 0.000 0.378 150 E C 0.593 177.147 176.600 -0.076 0.000 1.002 150 E CA -0.155 56.218 56.400 -0.046 0.000 0.747 150 E CB 0.645 30.344 29.700 -0.002 0.000 1.571 150 E HN 0.421 nan 8.360 nan 0.000 0.382 151 R N 1.154 121.579 120.500 -0.125 0.000 2.105 151 R HA -0.100 4.238 4.340 -0.003 0.000 0.239 151 R C 1.651 177.792 176.300 -0.265 0.000 1.135 151 R CA 1.914 57.835 56.100 -0.298 0.000 0.967 151 R CB -0.206 29.987 30.300 -0.178 0.000 0.861 151 R HN 0.206 nan 8.270 nan 0.000 0.442 152 S N 0.608 116.342 115.700 0.058 0.000 2.348 152 S HA -0.232 4.237 4.470 -0.003 0.000 0.221 152 S C 2.042 176.843 174.600 0.336 0.000 1.033 152 S CA 1.571 59.979 58.200 0.347 0.000 1.010 152 S CB -0.195 63.245 63.200 0.400 0.000 0.891 152 S HN 0.513 nan 8.310 nan 0.000 0.442 153 Q N 0.104 120.008 119.800 0.172 0.000 2.124 153 Q HA -0.048 4.290 4.340 -0.003 0.000 0.202 153 Q C 1.719 177.802 176.000 0.138 0.000 0.977 153 Q CA 1.757 57.636 55.803 0.128 0.000 0.850 153 Q CB -0.805 27.983 28.738 0.083 0.000 0.901 153 Q HN 0.643 nan 8.270 nan 0.000 0.429 154 F N -1.056 118.827 119.950 -0.111 0.000 2.171 154 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 154 F C 1.250 177.033 175.800 -0.029 0.000 1.090 154 F CA 1.489 59.378 58.000 -0.185 0.000 1.293 154 F CB -0.405 38.328 39.000 -0.445 0.000 1.013 154 F HN 0.196 nan 8.300 nan 0.000 0.486 155 W N 0.696 122.106 121.300 0.184 0.000 2.388 155 W HA -0.122 4.537 4.660 -0.002 0.000 0.294 155 W C 2.375 179.027 176.519 0.222 0.000 1.212 155 W CA 0.670 58.131 57.345 0.192 0.000 1.271 155 W CB -0.363 29.240 29.460 0.238 0.000 1.126 155 W HN -0.144 nan 8.180 nan 0.000 0.535 156 K N 0.271 120.912 120.400 0.402 0.000 2.063 156 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 156 K C 1.369 178.011 176.600 0.069 0.000 1.048 156 K CA 1.745 58.148 56.287 0.193 0.000 0.928 156 K CB -0.367 32.168 32.500 0.059 0.000 0.713 156 K HN 0.052 nan 8.250 nan 0.000 0.442 157 D N 0.051 120.462 120.400 0.017 0.000 2.149 157 D HA -0.080 4.559 4.640 -0.003 0.000 0.201 157 D C 1.793 178.031 176.300 -0.103 0.000 0.972 157 D CA 1.176 55.154 54.000 -0.036 0.000 0.835 157 D CB -0.297 40.492 40.800 -0.019 0.000 0.966 157 D HN 0.119 nan 8.370 nan 0.000 0.476 158 T N 0.640 115.070 114.554 -0.207 0.000 2.915 158 T HA -0.039 4.310 4.350 -0.003 0.000 0.269 158 T C 1.979 176.518 174.700 -0.268 0.000 1.071 158 T CA 1.030 63.004 62.100 -0.211 0.000 1.132 158 T CB -0.123 68.607 68.868 -0.231 0.000 0.878 158 T HN 0.170 nan 8.240 nan 0.000 0.479 159 A N 1.775 124.359 122.820 -0.394 0.000 1.978 159 A HA -0.143 4.176 4.320 -0.003 0.000 0.220 159 A C 2.279 179.775 177.584 -0.146 0.000 1.170 159 A CA 1.187 52.844 52.037 -0.634 0.000 0.636 159 A CB -0.304 18.502 19.000 -0.322 0.000 0.810 159 A HN 0.341 nan 8.150 nan 0.000 0.448 160 E N -0.341 119.832 120.200 -0.045 0.000 2.038 160 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 160 E C 2.204 178.825 176.600 0.035 0.000 1.000 160 E CA 1.411 57.830 56.400 0.031 0.000 0.803 160 E CB -0.881 28.827 29.700 0.014 0.000 0.750 160 E HN 0.573 nan 8.360 nan 0.000 0.448 161 G N 0.276 109.075 108.800 -0.001 0.000 2.408 161 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 161 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 161 G C 1.508 176.407 174.900 -0.001 0.000 1.150 161 G CA 0.329 45.433 45.100 0.008 0.000 0.776 161 G HN 0.212 nan 8.290 nan 0.000 0.542 162 F N 0.480 120.276 119.950 -0.258 0.000 2.161 162 F HA 0.032 4.557 4.527 -0.003 0.000 0.300 162 F C 1.528 177.093 175.800 -0.391 0.000 1.089 162 F CA 1.156 58.930 58.000 -0.376 0.000 1.282 162 F CB 0.087 38.614 39.000 -0.788 0.000 1.010 162 F HN 0.112 nan 8.300 nan 0.000 0.485 163 F N -0.050 119.979 119.950 0.132 0.000 2.664 163 F HA 0.262 4.787 4.527 -0.002 0.000 0.303 163 F C 1.240 177.052 175.800 0.020 0.000 1.092 163 F CA -0.128 57.913 58.000 0.068 0.000 1.305 163 F CB -0.780 38.252 39.000 0.053 0.000 1.054 163 F HN -0.274 nan 8.300 nan 0.000 0.565 164 S N 0.629 116.410 115.700 0.134 0.000 3.559 164 S HA -0.255 4.213 4.470 -0.003 0.000 0.369 164 S C 1.366 176.024 174.600 0.096 0.000 0.987 164 S CA 0.472 58.724 58.200 0.087 0.000 1.187 164 S CB -1.438 61.802 63.200 0.067 0.000 0.914 164 S HN 0.542 nan 8.310 nan 0.000 0.480 165 A N 0.603 123.490 122.820 0.111 0.000 2.238 165 A HA 0.086 4.405 4.320 -0.003 0.000 0.208 165 A C 1.503 179.114 177.584 0.044 0.000 1.177 165 A CA 0.857 52.943 52.037 0.081 0.000 0.804 165 A CB -0.332 18.724 19.000 0.094 0.000 0.823 165 A HN 0.822 nan 8.150 nan 0.000 0.482 166 N N -0.292 118.432 118.700 0.039 0.000 2.467 166 N HA -0.027 4.711 4.740 -0.003 0.000 0.184 166 N C 0.272 175.795 175.510 0.022 0.000 1.106 166 N CA 0.137 53.202 53.050 0.025 0.000 0.892 166 N CB -0.029 38.471 38.487 0.021 0.000 0.969 166 N HN 0.125 nan 8.380 nan 0.000 0.454 167 R N 1.560 122.076 120.500 0.026 0.000 2.267 167 R HA 0.304 4.643 4.340 -0.003 0.000 0.319 167 R C -2.388 173.922 176.300 0.016 0.000 1.067 167 R CA -2.074 54.039 56.100 0.022 0.000 0.936 167 R CB -0.296 30.020 30.300 0.027 0.000 1.006 167 R HN 0.171 nan 8.270 nan 0.000 0.452 168 P HA -0.034 nan 4.420 nan 0.000 0.263 168 P C 0.704 178.008 177.300 0.007 0.000 1.175 168 P CA 0.777 63.881 63.100 0.007 0.000 0.761 168 P CB 0.455 32.158 31.700 0.006 0.000 0.794 169 G N 1.654 110.456 108.800 0.003 0.000 2.153 169 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.252 169 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.252 169 G C 0.220 175.122 174.900 0.003 0.000 0.994 169 G CA 0.242 45.343 45.100 0.002 0.000 0.698 169 G HN 0.842 nan 8.290 nan 0.000 0.521 170 N N -1.291 117.411 118.700 0.005 0.000 2.381 170 N HA 0.573 5.311 4.740 -0.003 0.000 0.254 170 N C 0.654 176.160 175.510 -0.007 0.000 1.264 170 N CA -0.247 52.807 53.050 0.007 0.000 0.942 170 N CB 0.514 39.011 38.487 0.017 0.000 1.190 170 N HN -0.014 nan 8.380 nan 0.000 0.495 171 K N -0.375 120.018 120.400 -0.011 0.000 2.399 171 K HA 0.307 4.626 4.320 -0.003 0.000 0.204 171 K C -0.960 175.603 176.600 -0.061 0.000 1.023 171 K CA -0.279 55.992 56.287 -0.027 0.000 1.127 171 K CB 0.023 32.513 32.500 -0.017 0.000 0.856 171 K HN 0.462 nan 8.250 nan 0.000 0.514 172 V N 2.243 122.112 119.914 -0.075 0.000 2.572 172 V HA 0.082 4.200 4.120 -0.003 0.000 0.291 172 V C 0.723 176.726 176.094 -0.152 0.000 1.039 172 V CA -0.272 61.929 62.300 -0.166 0.000 1.055 172 V CB 0.761 32.489 31.823 -0.158 0.000 0.969 172 V HN 0.406 nan 8.190 nan 0.000 0.482 173 T N 1.664 116.102 114.554 -0.194 0.000 2.912 173 T HA 0.317 4.666 4.350 -0.003 0.000 0.280 173 T C 0.699 175.316 174.700 -0.139 0.000 0.989 173 T CA -0.399 61.619 62.100 -0.136 0.000 0.995 173 T CB 1.512 70.310 68.868 -0.118 0.000 1.077 173 T HN 0.477 nan 8.240 nan 0.000 0.531 174 Q N 0.940 120.686 119.800 -0.090 0.000 2.119 174 Q HA 0.094 4.432 4.340 -0.003 0.000 0.201 174 Q C 2.289 178.248 176.000 -0.070 0.000 0.972 174 Q CA 2.264 58.024 55.803 -0.071 0.000 0.847 174 Q CB -1.201 27.505 28.738 -0.054 0.000 0.903 174 Q HN 0.973 nan 8.270 nan 0.000 0.433 175 G N 0.156 108.911 108.800 -0.076 0.000 2.469 175 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.219 175 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.219 175 G C 1.276 176.130 174.900 -0.076 0.000 1.150 175 G CA 1.000 46.061 45.100 -0.065 0.000 0.763 175 G HN 0.533 nan 8.290 nan 0.000 0.561 176 N N 0.161 118.759 118.700 -0.170 0.000 2.104 176 N HA -0.084 4.654 4.740 -0.003 0.000 0.190 176 N C 2.212 177.669 175.510 -0.087 0.000 1.024 176 N CA 1.316 54.199 53.050 -0.278 0.000 0.853 176 N CB -0.104 37.927 38.487 -0.760 0.000 1.008 176 N HN 0.319 nan 8.380 nan 0.000 0.424 177 K N 0.357 120.717 120.400 -0.066 0.000 2.057 177 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 177 K C 1.061 177.801 176.600 0.232 0.000 1.050 177 K CA 1.115 57.488 56.287 0.144 0.000 0.935 177 K CB 0.039 32.578 32.500 0.064 0.000 0.715 177 K HN 0.190 nan 8.250 nan 0.000 0.439 178 D N 0.861 121.341 120.400 0.134 0.000 2.144 178 D HA -0.107 4.532 4.640 -0.003 0.000 0.200 178 D C 1.841 178.323 176.300 0.304 0.000 0.978 178 D CA 1.209 55.325 54.000 0.193 0.000 0.833 178 D CB -0.149 40.699 40.800 0.079 0.000 0.961 178 D HN 0.212 nan 8.370 nan 0.000 0.470 179 A N 0.216 123.145 122.820 0.182 0.000 1.969 179 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 179 A C 2.054 179.753 177.584 0.192 0.000 1.169 179 A CA 0.674 52.798 52.037 0.144 0.000 0.635 179 A CB -0.899 18.125 19.000 0.040 0.000 0.810 179 A HN 0.234 nan 8.150 nan 0.000 0.445 180 F N -0.786 119.217 119.950 0.088 0.000 2.069 180 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 180 F C 2.048 177.806 175.800 -0.070 0.000 1.113 180 F CA 2.282 60.253 58.000 -0.047 0.000 1.214 180 F CB -0.503 38.499 39.000 0.004 0.000 0.978 180 F HN 0.492 nan 8.300 nan 0.000 0.474 181 W N -0.114 121.266 121.300 0.133 0.000 2.335 181 W HA -0.307 4.351 4.660 -0.003 0.000 0.311 181 W C 2.395 178.865 176.519 -0.081 0.000 1.213 181 W CA 2.333 59.701 57.345 0.038 0.000 1.274 181 W CB -1.183 28.385 29.460 0.180 0.000 1.148 181 W HN 0.329 nan 8.180 nan 0.000 0.498 182 Y N 0.638 120.876 120.300 -0.104 0.000 2.165 182 Y HA -0.322 4.226 4.550 -0.002 0.000 0.286 182 Y C 2.479 178.083 175.900 -0.492 0.000 1.155 182 Y CA 2.915 60.791 58.100 -0.374 0.000 1.164 182 Y CB -0.652 37.775 38.460 -0.055 0.000 0.978 182 Y HN -0.047 nan 8.280 nan 0.000 0.513 183 M N -0.465 118.955 119.600 -0.300 0.000 2.132 183 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 183 M C 2.437 178.292 176.300 -0.742 0.000 1.065 183 M CA 1.592 56.600 55.300 -0.487 0.000 1.122 183 M CB -0.465 31.881 32.600 -0.423 0.000 1.365 183 M HN 0.432 nan 8.290 nan 0.000 0.411 184 A N -0.094 122.144 122.820 -0.969 0.000 2.067 184 A HA -0.091 4.228 4.320 -0.003 0.000 0.219 184 A C 2.031 179.046 177.584 -0.948 0.000 1.158 184 A CA 1.071 52.320 52.037 -1.315 0.000 0.661 184 A CB -0.429 17.272 19.000 -2.164 0.000 0.801 184 A HN 0.378 nan 8.150 nan 0.000 0.452 185 M N -0.616 118.489 119.600 -0.824 0.000 2.557 185 M HA 0.025 4.503 4.480 -0.003 0.000 0.259 185 M C 2.013 178.014 176.300 -0.500 0.000 1.086 185 M CA 1.095 56.026 55.300 -0.614 0.000 1.096 185 M CB -1.104 30.988 32.600 -0.846 0.000 1.424 185 M HN 0.476 nan 8.290 nan 0.000 0.488 186 A N -0.539 121.947 122.820 -0.557 0.000 2.251 186 A HA 0.023 4.341 4.320 -0.003 0.000 0.209 186 A C 1.107 178.463 177.584 -0.379 0.000 1.187 186 A CA -0.061 51.702 52.037 -0.456 0.000 0.823 186 A CB -0.237 18.448 19.000 -0.524 0.000 0.846 186 A HN 0.508 nan 8.150 nan 0.000 0.486 187 Q N 1.289 120.831 119.800 -0.430 0.000 2.259 187 Q HA 0.345 4.683 4.340 -0.003 0.000 0.249 187 Q C 0.125 175.965 176.000 -0.268 0.000 0.914 187 Q CA -0.164 55.368 55.803 -0.452 0.000 0.904 187 Q CB 0.793 29.170 28.738 -0.602 0.000 1.213 187 Q HN 0.460 nan 8.270 nan 0.000 0.428 188 T N 0.560 114.980 114.554 -0.223 0.000 2.856 188 T HA 0.072 4.420 4.350 -0.003 0.000 0.306 188 T C 1.204 175.855 174.700 -0.082 0.000 1.062 188 T CA -0.423 61.627 62.100 -0.083 0.000 1.083 188 T CB 0.521 69.406 68.868 0.028 0.000 0.984 188 T HN 0.751 nan 8.240 nan 0.000 0.542 189 I N 0.060 120.630 120.570 0.001 0.000 2.493 189 I HA -0.056 4.113 4.170 -0.003 0.000 0.254 189 I C 2.465 178.566 176.117 -0.025 0.000 1.160 189 I CA 1.420 62.734 61.300 0.023 0.000 1.445 189 I CB -0.131 37.900 38.000 0.051 0.000 1.086 189 I HN 0.866 nan 8.210 nan 0.000 0.433 190 E N 0.818 120.981 120.200 -0.063 0.000 2.107 190 E HA -0.100 4.249 4.350 -0.003 0.000 0.191 190 E C 2.034 178.316 176.600 -0.529 0.000 0.982 190 E CA 1.442 57.706 56.400 -0.227 0.000 0.809 190 E CB -0.498 29.030 29.700 -0.286 0.000 0.756 190 E HN 0.462 nan 8.360 nan 0.000 0.459 191 G N -0.152 108.191 108.800 -0.762 0.000 2.408 191 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 191 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 191 G C 1.604 176.340 174.900 -0.274 0.000 1.150 191 G CA 0.608 45.010 45.100 -1.164 0.000 0.776 191 G HN 0.439 nan 8.290 nan 0.000 0.542 192 G N 0.859 109.629 108.800 -0.050 0.000 2.491 192 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 192 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 192 G C 1.965 177.127 174.900 0.436 0.000 1.180 192 G CA 2.543 47.855 45.100 0.354 0.000 0.774 192 G HN 0.838 nan 8.290 nan 0.000 0.562 193 V N -1.984 118.005 119.914 0.125 0.000 2.535 193 V HA 0.145 4.263 4.120 -0.003 0.000 0.246 193 V C 2.581 178.642 176.094 -0.055 0.000 1.045 193 V CA 1.393 63.719 62.300 0.044 0.000 1.058 193 V CB -0.441 31.371 31.823 -0.018 0.000 0.689 193 V HN 0.149 nan 8.190 nan 0.000 0.461 194 R N -0.114 120.309 120.500 -0.128 0.000 2.115 194 R HA 0.013 4.351 4.340 -0.003 0.000 0.226 194 R C 2.290 178.536 176.300 -0.091 0.000 1.100 194 R CA 1.531 57.554 56.100 -0.129 0.000 0.980 194 R CB -1.268 28.954 30.300 -0.131 0.000 0.875 194 R HN 0.583 nan 8.270 nan 0.000 0.445 195 C N 0.323 119.611 119.300 -0.021 0.000 2.422 195 C HA -0.033 4.425 4.460 -0.003 0.000 0.279 195 C C 2.830 177.558 174.990 -0.438 0.000 1.305 195 C CA 0.346 59.382 59.018 0.030 0.000 1.757 195 C CB -0.740 27.216 27.740 0.360 0.000 1.962 195 C HN 0.195 nan 8.230 nan 0.000 0.499 196 V N 1.188 120.690 119.914 -0.687 0.000 2.287 196 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 196 V C 2.169 177.760 176.094 -0.839 0.000 1.053 196 V CA 2.285 63.825 62.300 -1.265 0.000 1.027 196 V CB -0.706 30.752 31.823 -0.609 0.000 0.646 196 V HN 0.464 nan 8.190 nan 0.000 0.447 197 D N 0.347 120.522 120.400 -0.374 0.000 2.123 197 D HA -0.150 4.489 4.640 -0.003 0.000 0.196 197 D C 2.216 178.465 176.300 -0.085 0.000 0.992 197 D CA 1.793 55.693 54.000 -0.167 0.000 0.833 197 D CB -0.341 40.367 40.800 -0.152 0.000 0.954 197 D HN 0.453 nan 8.370 nan 0.000 0.455 198 A N 0.872 123.633 122.820 -0.098 0.000 1.873 198 A HA -0.142 4.176 4.320 -0.003 0.000 0.215 198 A C 2.000 179.801 177.584 0.362 0.000 1.186 198 A CA 1.501 53.605 52.037 0.110 0.000 0.616 198 A CB -1.010 17.971 19.000 -0.031 0.000 0.823 198 A HN 0.362 nan 8.150 nan 0.000 0.442 199 F N 0.004 120.088 119.950 0.224 0.000 2.456 199 F HA 0.269 4.796 4.527 -0.001 0.000 0.298 199 F C 1.884 177.636 175.800 -0.080 0.000 1.104 199 F CA 0.352 58.512 58.000 0.266 0.000 1.435 199 F CB -1.178 37.940 39.000 0.197 0.000 1.078 199 F HN 0.067 nan 8.300 nan 0.000 0.546 200 G N -0.654 107.907 108.800 -0.398 0.000 2.408 200 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.215 200 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.215 200 G C 0.990 175.358 174.900 -0.888 0.000 1.156 200 G CA 0.732 45.095 45.100 -1.227 0.000 0.793 200 G HN 0.502 nan 8.290 nan 0.000 0.535 201 Y N 0.245 120.380 120.300 -0.275 0.000 2.426 201 Y HA 0.284 4.834 4.550 0.000 0.000 0.249 201 Y C 1.017 176.838 175.900 -0.132 0.000 1.103 201 Y CA -0.320 57.675 58.100 -0.176 0.000 1.256 201 Y CB 0.454 38.807 38.460 -0.179 0.000 1.208 201 Y HN -0.096 nan 8.280 nan 0.000 0.519 202 T N 1.659 116.205 114.554 -0.012 0.000 2.869 202 T HA 0.073 4.421 4.350 -0.003 0.000 0.295 202 T C -0.583 173.816 174.700 -0.501 0.000 0.987 202 T CA -0.276 61.675 62.100 -0.248 0.000 1.109 202 T CB 0.696 69.393 68.868 -0.284 0.000 0.932 202 T HN 0.019 nan 8.240 nan 0.000 0.518 203 D N 1.460 121.565 120.400 -0.492 0.000 2.280 203 D HA 0.245 4.883 4.640 -0.003 0.000 0.236 203 D C -0.483 175.488 176.300 -0.549 0.000 1.082 203 D CA -0.873 52.897 54.000 -0.383 0.000 0.834 203 D CB 0.586 41.282 40.800 -0.173 0.000 1.100 203 D HN 0.398 nan 8.370 nan 0.000 0.486 204 F N 1.701 121.609 119.950 -0.071 0.000 2.647 204 F HA 0.124 4.650 4.527 -0.002 0.000 0.300 204 F C 2.207 177.977 175.800 -0.051 0.000 1.106 204 F CA -0.288 57.671 58.000 -0.069 0.000 1.313 204 F CB 0.325 39.263 39.000 -0.103 0.000 1.007 204 F HN 0.280 nan 8.300 nan 0.000 0.536 205 T N -0.385 114.200 114.554 0.052 0.000 2.665 205 T HA -0.185 4.164 4.350 -0.003 0.000 0.268 205 T C 1.901 176.620 174.700 0.032 0.000 1.035 205 T CA 1.655 63.771 62.100 0.027 0.000 1.151 205 T CB -0.048 68.819 68.868 -0.002 0.000 0.862 205 T HN 0.189 nan 8.240 nan 0.000 0.438 206 E N 1.194 121.410 120.200 0.028 0.000 2.204 206 E HA -0.093 4.256 4.350 -0.003 0.000 0.194 206 E C 1.962 178.608 176.600 0.076 0.000 0.989 206 E CA 0.743 57.165 56.400 0.036 0.000 0.824 206 E CB -0.324 29.385 29.700 0.014 0.000 0.756 206 E HN 0.526 nan 8.360 nan 0.000 0.477 207 D N 0.687 121.160 120.400 0.123 0.000 2.144 207 D HA -0.074 4.564 4.640 -0.003 0.000 0.200 207 D C 2.193 178.655 176.300 0.270 0.000 0.978 207 D CA 0.491 54.610 54.000 0.198 0.000 0.833 207 D CB -0.119 40.849 40.800 0.280 0.000 0.961 207 D HN 0.188 nan 8.370 nan 0.000 0.470 208 L N 0.598 121.901 121.223 0.134 0.000 2.131 208 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 208 L C 2.205 179.086 176.870 0.018 0.000 1.092 208 L CA 1.077 55.854 54.840 -0.105 0.000 0.759 208 L CB -0.304 41.614 42.059 -0.235 0.000 0.903 208 L HN -0.061 nan 8.230 nan 0.000 0.435 209 K N 0.244 120.682 120.400 0.064 0.000 2.362 209 K HA -0.104 4.214 4.320 -0.003 0.000 0.200 209 K C 1.668 178.343 176.600 0.125 0.000 1.046 209 K CA 0.760 57.087 56.287 0.068 0.000 0.952 209 K CB 0.050 32.575 32.500 0.041 0.000 0.753 209 K HN 0.304 nan 8.250 nan 0.000 0.466 210 K N 0.063 120.577 120.400 0.190 0.000 2.444 210 K HA 0.061 4.379 4.320 -0.003 0.000 0.193 210 K C -0.169 176.562 176.600 0.218 0.000 1.024 210 K CA -0.053 56.331 56.287 0.162 0.000 1.077 210 K CB 0.170 32.735 32.500 0.107 0.000 0.833 210 K HN -0.058 nan 8.250 nan 0.000 0.517 211 F N 2.523 122.485 119.950 0.021 0.000 2.529 211 F HA -0.034 4.491 4.527 -0.003 0.000 0.365 211 F C 1.081 176.896 175.800 0.025 0.000 1.102 211 F CA -0.240 57.776 58.000 0.027 0.000 1.271 211 F CB 0.582 39.600 39.000 0.030 0.000 1.120 211 F HN 0.157 nan 8.300 nan 0.000 0.579 212 D N 2.001 122.482 120.400 0.134 0.000 2.651 212 D HA 0.143 4.782 4.640 -0.003 0.000 0.280 212 D C -0.431 175.913 176.300 0.072 0.000 1.496 212 D CA 0.045 54.100 54.000 0.092 0.000 0.792 212 D CB -0.928 39.901 40.800 0.049 0.000 1.144 212 D HN 0.372 nan 8.370 nan 0.000 0.470 213 I N -3.572 117.057 120.570 0.098 0.000 2.846 213 I HA 0.710 4.879 4.170 -0.003 0.000 0.307 213 I C -2.738 173.472 176.117 0.154 0.000 1.053 213 I CA -2.816 58.535 61.300 0.084 0.000 1.050 213 I CB 1.925 39.947 38.000 0.037 0.000 1.239 213 I HN -0.415 nan 8.210 nan 0.000 0.439 214 P HA 0.175 nan 4.420 nan 0.000 0.265 214 P C -0.848 176.683 177.300 0.385 0.000 1.193 214 P CA 0.240 63.475 63.100 0.224 0.000 0.765 214 P CB 0.543 32.322 31.700 0.131 0.000 0.823 215 T N 3.108 117.868 114.554 0.344 0.000 2.991 215 T HA 0.434 4.782 4.350 -0.003 0.000 0.303 215 T C -0.938 173.751 174.700 -0.017 0.000 1.015 215 T CA -0.404 61.824 62.100 0.214 0.000 1.007 215 T CB 0.901 69.892 68.868 0.204 0.000 1.034 215 T HN 0.149 nan 8.240 nan 0.000 0.446 216 L N 4.538 125.513 121.223 -0.413 0.000 2.296 216 L HA 0.774 5.113 4.340 -0.003 0.000 0.286 216 L C -1.067 175.652 176.870 -0.252 0.000 1.023 216 L CA -0.462 54.085 54.840 -0.488 0.000 0.812 216 L CB 1.235 42.630 42.059 -1.106 0.000 1.223 216 L HN 0.459 nan 8.230 nan 0.000 0.421 217 V N 6.141 125.974 119.914 -0.135 0.000 2.357 217 V HA 0.521 4.639 4.120 -0.003 0.000 0.284 217 V C -0.326 175.735 176.094 -0.054 0.000 1.018 217 V CA -0.601 61.654 62.300 -0.075 0.000 0.841 217 V CB 1.608 33.401 31.823 -0.050 0.000 0.991 217 V HN 0.557 nan 8.190 nan 0.000 0.437 218 V N 4.596 124.468 119.914 -0.071 0.000 2.513 218 V HA 0.609 4.727 4.120 -0.003 0.000 0.299 218 V C -0.742 175.256 176.094 -0.160 0.000 1.035 218 V CA -0.561 61.645 62.300 -0.156 0.000 0.889 218 V CB 1.813 33.495 31.823 -0.236 0.000 0.988 218 V HN 0.995 nan 8.190 nan 0.000 0.440 219 H N 1.378 120.308 119.070 -0.234 0.000 3.085 219 H HA 0.580 5.134 4.556 -0.003 0.000 0.356 219 H C 0.085 175.358 175.328 -0.091 0.000 1.178 219 H CA -0.092 55.864 56.048 -0.153 0.000 1.214 219 H CB 1.787 31.500 29.762 -0.083 0.000 1.881 219 H HN 0.897 nan 8.280 nan 0.000 0.538 220 G N 0.812 109.648 108.800 0.060 0.000 2.476 220 G HA2 0.164 4.122 3.960 -0.003 0.000 0.269 220 G HA3 0.164 4.122 3.960 -0.003 0.000 0.269 220 G C 0.177 175.190 174.900 0.188 0.000 1.195 220 G CA -0.172 45.010 45.100 0.137 0.000 0.843 220 G HN 0.807 nan 8.290 nan 0.000 0.545 221 D N -0.616 119.866 120.400 0.136 0.000 2.342 221 D HA 0.015 4.653 4.640 -0.003 0.000 0.221 221 D C 0.429 176.770 176.300 0.069 0.000 1.101 221 D CA -0.155 53.900 54.000 0.092 0.000 0.837 221 D CB 0.811 41.651 40.800 0.067 0.000 0.938 221 D HN 0.261 nan 8.370 nan 0.000 0.508 222 D N 0.362 120.807 120.400 0.074 0.000 2.772 222 D HA 0.034 4.673 4.640 -0.003 0.000 0.272 222 D C -0.848 175.478 176.300 0.044 0.000 1.314 222 D CA -0.451 53.580 54.000 0.051 0.000 0.835 222 D CB -0.154 40.675 40.800 0.047 0.000 1.080 222 D HN -0.059 nan 8.370 nan 0.000 0.482 223 D N 0.814 121.252 120.400 0.063 0.000 2.338 223 D HA 0.045 4.684 4.640 -0.003 0.000 0.255 223 D C 0.496 176.793 176.300 -0.006 0.000 1.237 223 D CA 0.161 54.188 54.000 0.045 0.000 0.883 223 D CB 0.996 41.875 40.800 0.131 0.000 1.087 223 D HN 0.260 nan 8.370 nan 0.000 0.485 224 Q N 2.110 121.882 119.800 -0.047 0.000 2.320 224 Q HA 0.085 4.424 4.340 -0.003 0.000 0.201 224 Q C 1.126 177.059 176.000 -0.111 0.000 0.910 224 Q CA -0.009 55.759 55.803 -0.058 0.000 0.946 224 Q CB 1.107 29.825 28.738 -0.033 0.000 1.062 224 Q HN 0.368 nan 8.270 nan 0.000 0.503 225 V N -1.226 118.556 119.914 -0.221 0.000 2.911 225 V HA 0.091 4.210 4.120 -0.003 0.000 0.237 225 V C 0.459 176.371 176.094 -0.302 0.000 1.156 225 V CA 0.397 62.495 62.300 -0.337 0.000 1.180 225 V CB 1.316 32.698 31.823 -0.736 0.000 0.932 225 V HN -0.103 nan 8.190 nan 0.000 0.483 226 V N 4.012 123.752 119.914 -0.290 0.000 2.325 226 V HA 0.386 4.504 4.120 -0.003 0.000 0.280 226 V C -2.654 173.488 176.094 0.081 0.000 1.016 226 V CA -1.747 60.504 62.300 -0.082 0.000 0.818 226 V CB 1.547 33.338 31.823 -0.054 0.000 1.019 226 V HN 0.299 nan 8.190 nan 0.000 0.434 227 P HA 0.199 nan 4.420 nan 0.000 0.271 227 P C 1.104 178.327 177.300 -0.128 0.000 1.226 227 P CA 0.087 63.170 63.100 -0.028 0.000 0.765 227 P CB 1.654 33.328 31.700 -0.043 0.000 0.835 228 I N 2.828 123.283 120.570 -0.192 0.000 2.208 228 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 228 I C 1.254 177.187 176.117 -0.307 0.000 1.097 228 I CA 1.788 62.798 61.300 -0.483 0.000 1.363 228 I CB -0.027 37.810 38.000 -0.272 0.000 1.051 228 I HN 0.214 nan 8.210 nan 0.000 0.413 229 D N 1.013 121.317 120.400 -0.160 0.000 2.218 229 D HA -0.121 4.518 4.640 -0.003 0.000 0.204 229 D C 2.060 178.299 176.300 -0.101 0.000 0.976 229 D CA 1.381 55.313 54.000 -0.112 0.000 0.853 229 D CB -0.035 40.724 40.800 -0.068 0.000 0.939 229 D HN 0.530 nan 8.370 nan 0.000 0.481 230 A N 0.100 122.861 122.820 -0.097 0.000 2.081 230 A HA 0.021 4.339 4.320 -0.003 0.000 0.214 230 A C 2.029 179.569 177.584 -0.072 0.000 1.158 230 A CA 1.673 53.671 52.037 -0.065 0.000 0.724 230 A CB -0.073 18.905 19.000 -0.036 0.000 0.826 230 A HN 0.367 nan 8.150 nan 0.000 0.463 231 T N -4.736 109.742 114.554 -0.127 0.000 3.479 231 T HA 0.342 4.690 4.350 -0.003 0.000 0.197 231 T C 2.026 176.638 174.700 -0.147 0.000 0.912 231 T CA 1.055 63.095 62.100 -0.101 0.000 1.281 231 T CB -1.050 67.794 68.868 -0.039 0.000 1.588 231 T HN 0.300 nan 8.240 nan 0.000 0.389 232 G N 1.414 110.057 108.800 -0.260 0.000 2.513 232 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.219 232 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.219 232 G C 1.850 176.668 174.900 -0.136 0.000 1.160 232 G CA 0.922 45.926 45.100 -0.161 0.000 0.767 232 G HN 0.554 nan 8.290 nan 0.000 0.571 233 R N 0.163 120.562 120.500 -0.170 0.000 2.105 233 R HA -0.036 4.302 4.340 -0.003 0.000 0.239 233 R C 2.655 178.908 176.300 -0.077 0.000 1.135 233 R CA 1.451 57.491 56.100 -0.100 0.000 0.967 233 R CB -0.168 30.075 30.300 -0.095 0.000 0.861 233 R HN 0.363 nan 8.270 nan 0.000 0.442 234 K N -0.158 120.193 120.400 -0.082 0.000 2.137 234 K HA -0.028 4.291 4.320 -0.003 0.000 0.202 234 K C 2.211 178.769 176.600 -0.070 0.000 1.052 234 K CA 1.380 57.628 56.287 -0.064 0.000 0.961 234 K CB 0.059 32.526 32.500 -0.055 0.000 0.741 234 K HN 0.144 nan 8.250 nan 0.000 0.452 235 S N 1.232 116.882 115.700 -0.084 0.000 2.402 235 S HA -0.086 4.382 4.470 -0.003 0.000 0.229 235 S C 2.263 176.794 174.600 -0.115 0.000 1.021 235 S CA 0.912 59.045 58.200 -0.112 0.000 0.974 235 S CB -0.233 62.888 63.200 -0.131 0.000 0.800 235 S HN 0.267 nan 8.310 nan 0.000 0.484 236 A N 1.195 123.965 122.820 -0.084 0.000 2.015 236 A HA -0.024 4.294 4.320 -0.003 0.000 0.219 236 A C 2.335 179.889 177.584 -0.050 0.000 1.163 236 A CA 1.113 53.112 52.037 -0.064 0.000 0.646 236 A CB -0.418 18.556 19.000 -0.043 0.000 0.806 236 A HN 0.491 nan 8.150 nan 0.000 0.448 237 Q N -0.652 119.117 119.800 -0.050 0.000 2.269 237 Q HA 0.127 4.465 4.340 -0.003 0.000 0.201 237 Q C 1.954 177.930 176.000 -0.040 0.000 0.946 237 Q CA 0.857 56.638 55.803 -0.037 0.000 0.877 237 Q CB -0.112 28.607 28.738 -0.032 0.000 0.963 237 Q HN 0.783 nan 8.270 nan 0.000 0.472 238 I N 0.225 120.759 120.570 -0.060 0.000 2.400 238 I HA -0.047 4.121 4.170 -0.003 0.000 0.248 238 I C 0.873 176.945 176.117 -0.074 0.000 1.109 238 I CA 0.172 61.435 61.300 -0.062 0.000 1.425 238 I CB 0.142 38.098 38.000 -0.073 0.000 1.094 238 I HN -0.008 nan 8.210 nan 0.000 0.425 239 I N 3.219 123.712 120.570 -0.129 0.000 2.598 239 I HA 0.037 4.205 4.170 -0.003 0.000 0.284 239 I C -2.087 174.012 176.117 -0.030 0.000 1.140 239 I CA -1.577 59.638 61.300 -0.141 0.000 1.420 239 I CB -0.040 37.802 38.000 -0.262 0.000 1.387 239 I HN -0.191 nan 8.210 nan 0.000 0.553 240 P HA 0.023 nan 4.420 nan 0.000 0.264 240 P C -0.126 177.208 177.300 0.056 0.000 1.193 240 P CA 0.275 63.401 63.100 0.042 0.000 0.763 240 P CB 0.273 32.011 31.700 0.063 0.000 0.810 241 N N -0.845 117.882 118.700 0.045 0.000 2.778 241 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 241 N C 0.102 175.652 175.510 0.067 0.000 1.069 241 N CA 1.308 54.392 53.050 0.056 0.000 0.831 241 N CB -1.755 36.773 38.487 0.068 0.000 1.142 241 N HN 0.581 nan 8.380 nan 0.000 0.573 242 A N 0.669 123.517 122.820 0.047 0.000 2.483 242 A HA 0.300 4.618 4.320 -0.003 0.000 0.238 242 A C 0.513 178.119 177.584 0.037 0.000 1.070 242 A CA 0.177 52.237 52.037 0.039 0.000 0.770 242 A CB 0.354 19.345 19.000 -0.015 0.000 1.008 242 A HN 0.270 nan 8.150 nan 0.000 0.497 243 E N 0.328 120.552 120.200 0.040 0.000 2.204 243 E HA 0.509 4.857 4.350 -0.003 0.000 0.276 243 E C -1.137 175.465 176.600 0.003 0.000 0.974 243 E CA -0.712 55.709 56.400 0.035 0.000 0.815 243 E CB 1.849 31.591 29.700 0.070 0.000 1.119 243 E HN 0.470 nan 8.360 nan 0.000 0.393 244 L N 1.913 123.145 121.223 0.015 0.000 2.341 244 L HA 0.413 4.751 4.340 -0.003 0.000 0.278 244 L C -1.247 175.648 176.870 0.043 0.000 1.005 244 L CA -0.348 54.499 54.840 0.012 0.000 0.818 244 L CB 1.098 43.161 42.059 0.007 0.000 1.259 244 L HN 0.387 nan 8.230 nan 0.000 0.418 245 K N 4.795 125.230 120.400 0.058 0.000 2.483 245 K HA 0.502 4.820 4.320 -0.003 0.000 0.256 245 K C -1.337 175.359 176.600 0.161 0.000 0.961 245 K CA -0.772 55.595 56.287 0.134 0.000 0.873 245 K CB 2.066 34.691 32.500 0.210 0.000 1.107 245 K HN 0.419 nan 8.250 nan 0.000 0.432 246 V N 4.037 124.056 119.914 0.175 0.000 2.461 246 V HA 0.104 4.223 4.120 -0.003 0.000 0.275 246 V C -0.528 175.773 176.094 0.344 0.000 1.047 246 V CA -0.403 62.010 62.300 0.188 0.000 0.955 246 V CB 0.075 31.967 31.823 0.115 0.000 0.988 246 V HN 0.530 nan 8.190 nan 0.000 0.471 247 Y N 3.302 123.643 120.300 0.069 0.000 2.518 247 Y HA 0.322 4.870 4.550 -0.003 0.000 0.344 247 Y C 0.949 176.878 175.900 0.049 0.000 0.982 247 Y CA -1.329 56.806 58.100 0.060 0.000 1.234 247 Y CB 0.259 38.755 38.460 0.060 0.000 1.114 247 Y HN 0.644 nan 8.280 nan 0.000 0.515 248 E N 1.670 121.958 120.200 0.147 0.000 2.415 248 E HA 0.227 4.575 4.350 -0.003 0.000 0.263 248 E C 0.986 177.633 176.600 0.079 0.000 0.995 248 E CA 0.820 57.274 56.400 0.091 0.000 0.915 248 E CB 0.498 30.228 29.700 0.051 0.000 0.951 248 E HN 0.947 nan 8.360 nan 0.000 0.449 249 G N 2.939 111.783 108.800 0.073 0.000 2.162 249 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.260 249 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.260 249 G C 0.300 175.246 174.900 0.077 0.000 0.976 249 G CA 0.375 45.512 45.100 0.062 0.000 0.655 249 G HN 0.455 nan 8.290 nan 0.000 0.533 250 S N 0.041 115.807 115.700 0.110 0.000 2.616 250 S HA 0.741 5.209 4.470 -0.003 0.000 0.277 250 S C 0.827 175.475 174.600 0.080 0.000 1.234 250 S CA 0.142 58.413 58.200 0.118 0.000 1.028 250 S CB 1.644 64.965 63.200 0.203 0.000 0.988 250 S HN 1.248 nan 8.310 nan 0.000 0.522 251 S N 0.884 116.621 115.700 0.062 0.000 2.607 251 S HA 0.250 4.718 4.470 -0.003 0.000 0.272 251 S C 0.844 175.417 174.600 -0.044 0.000 1.166 251 S CA -0.072 58.144 58.200 0.028 0.000 1.021 251 S CB -0.141 63.099 63.200 0.067 0.000 1.113 251 S HN 0.806 nan 8.310 nan 0.000 0.531 252 H N -0.224 118.691 119.070 -0.258 0.000 2.529 252 H HA 0.259 4.814 4.556 -0.003 0.000 0.277 252 H C 1.403 176.444 175.328 -0.478 0.000 0.999 252 H CA 1.083 56.873 56.048 -0.429 0.000 1.256 252 H CB -0.640 28.712 29.762 -0.683 0.000 1.402 252 H HN 0.672 nan 8.280 nan 0.000 0.566 253 G N -0.316 108.262 108.800 -0.370 0.000 4.125 253 G HA2 0.150 4.108 3.960 -0.003 0.000 0.301 253 G HA3 0.150 4.108 3.960 -0.003 0.000 0.301 253 G C 1.052 175.921 174.900 -0.053 0.000 1.273 253 G CA -0.242 44.744 45.100 -0.190 0.000 1.095 253 G HN 0.360 nan 8.290 nan 0.000 0.582 254 I N 0.871 121.327 120.570 -0.189 0.000 2.248 254 I HA -0.297 3.872 4.170 -0.003 0.000 0.248 254 I C 2.978 179.034 176.117 -0.102 0.000 1.107 254 I CA 1.501 62.740 61.300 -0.102 0.000 1.373 254 I CB 0.159 38.053 38.000 -0.176 0.000 1.055 254 I HN 0.341 nan 8.210 nan 0.000 0.418 255 A N -0.383 122.275 122.820 -0.271 0.000 2.119 255 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 255 A C 2.190 179.750 177.584 -0.040 0.000 1.153 255 A CA 1.285 53.227 52.037 -0.159 0.000 0.692 255 A CB -0.338 18.445 19.000 -0.362 0.000 0.799 255 A HN 0.433 nan 8.150 nan 0.000 0.458 256 M N -1.135 118.456 119.600 -0.014 0.000 2.331 256 M HA 0.167 4.645 4.480 -0.003 0.000 0.266 256 M C -0.393 175.925 176.300 0.029 0.000 1.055 256 M CA 0.187 55.512 55.300 0.041 0.000 1.048 256 M CB 1.110 33.795 32.600 0.142 0.000 1.460 256 M HN 0.004 nan 8.290 nan 0.000 0.519 257 V N 2.358 122.303 119.914 0.052 0.000 2.465 257 V HA 0.247 4.365 4.120 -0.003 0.000 0.279 257 V C -2.181 173.920 176.094 0.011 0.000 1.045 257 V CA -1.732 60.568 62.300 0.000 0.000 0.938 257 V CB 0.690 32.548 31.823 0.058 0.000 0.986 257 V HN 0.021 nan 8.190 nan 0.000 0.467 258 P HA 0.165 nan 4.420 nan 0.000 0.265 258 P C 1.010 178.321 177.300 0.018 0.000 1.187 258 P CA 1.698 64.799 63.100 0.001 0.000 0.766 258 P CB 0.533 32.221 31.700 -0.019 0.000 0.820 259 G N 3.153 111.970 108.800 0.029 0.000 3.206 259 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.217 259 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.217 259 G C 1.112 176.041 174.900 0.049 0.000 1.350 259 G CA 0.556 45.673 45.100 0.029 0.000 0.836 259 G HN 0.459 nan 8.290 nan 0.000 0.548 260 D N 1.428 121.869 120.400 0.069 0.000 2.144 260 D HA 0.009 4.648 4.640 -0.003 0.000 0.200 260 D C 2.443 178.858 176.300 0.192 0.000 0.978 260 D CA 1.718 55.792 54.000 0.125 0.000 0.833 260 D CB -0.252 40.636 40.800 0.146 0.000 0.961 260 D HN 0.789 nan 8.370 nan 0.000 0.470 261 K N 0.828 121.320 120.400 0.152 0.000 2.148 261 K HA -0.106 4.213 4.320 -0.003 0.000 0.204 261 K C 1.541 178.270 176.600 0.215 0.000 1.050 261 K CA 1.086 57.493 56.287 0.202 0.000 0.942 261 K CB -0.069 32.513 32.500 0.137 0.000 0.724 261 K HN -0.062 nan 8.250 nan 0.000 0.446 262 E N 1.431 121.715 120.200 0.140 0.000 2.152 262 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 262 E C 1.857 178.525 176.600 0.114 0.000 0.983 262 E CA 0.971 57.438 56.400 0.112 0.000 0.818 262 E CB 0.027 29.768 29.700 0.068 0.000 0.758 262 E HN 0.374 nan 8.360 nan 0.000 0.467 263 K N -0.036 120.433 120.400 0.116 0.000 2.026 263 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 263 K C 1.950 178.687 176.600 0.228 0.000 1.048 263 K CA 1.140 57.474 56.287 0.078 0.000 0.929 263 K CB -0.217 32.235 32.500 -0.080 0.000 0.713 263 K HN 0.146 nan 8.250 nan 0.000 0.439 264 F N 2.508 122.609 119.950 0.252 0.000 2.134 264 F HA -0.163 4.363 4.527 -0.002 0.000 0.299 264 F C 1.740 177.660 175.800 0.199 0.000 1.097 264 F CA 1.484 59.663 58.000 0.299 0.000 1.264 264 F CB -0.395 38.755 39.000 0.250 0.000 1.001 264 F HN 0.131 nan 8.300 nan 0.000 0.479 265 N N 0.557 119.314 118.700 0.095 0.000 2.104 265 N HA -0.203 4.536 4.740 -0.003 0.000 0.190 265 N C 2.026 177.503 175.510 -0.056 0.000 1.024 265 N CA 1.392 54.431 53.050 -0.018 0.000 0.853 265 N CB -0.533 38.012 38.487 0.097 0.000 1.008 265 N HN 0.323 nan 8.380 nan 0.000 0.424 266 R N 0.746 121.250 120.500 0.006 0.000 2.081 266 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 266 R C 1.129 177.426 176.300 -0.004 0.000 1.131 266 R CA 1.457 57.566 56.100 0.014 0.000 0.960 266 R CB -0.010 30.309 30.300 0.032 0.000 0.856 266 R HN 0.127 nan 8.270 nan 0.000 0.436 267 D N 0.320 120.713 120.400 -0.011 0.000 2.117 267 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 267 D C 1.810 178.064 176.300 -0.076 0.000 0.982 267 D CA 0.863 54.864 54.000 0.002 0.000 0.828 267 D CB -0.195 40.667 40.800 0.104 0.000 0.967 267 D HN 0.159 nan 8.370 nan 0.000 0.464 268 L N 0.679 121.724 121.223 -0.298 0.000 2.046 268 L HA -0.103 4.236 4.340 -0.003 0.000 0.208 268 L C 2.170 178.983 176.870 -0.095 0.000 1.077 268 L CA 1.389 56.051 54.840 -0.296 0.000 0.747 268 L CB -0.520 41.204 42.059 -0.558 0.000 0.896 268 L HN 0.009 nan 8.230 nan 0.000 0.432 269 L N -0.699 120.483 121.223 -0.069 0.000 2.141 269 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 269 L C 2.564 179.454 176.870 0.033 0.000 1.094 269 L CA 1.518 56.356 54.840 -0.004 0.000 0.763 269 L CB -0.504 41.581 42.059 0.043 0.000 0.908 269 L HN 0.470 nan 8.230 nan 0.000 0.437 270 E N 0.189 120.415 120.200 0.043 0.000 2.072 270 E HA -0.276 4.072 4.350 -0.003 0.000 0.191 270 E C 2.161 178.804 176.600 0.071 0.000 0.985 270 E CA 1.237 57.673 56.400 0.061 0.000 0.801 270 E CB -0.113 29.630 29.700 0.070 0.000 0.750 270 E HN 0.357 nan 8.360 nan 0.000 0.452 271 F N 1.240 121.160 119.950 -0.050 0.000 2.171 271 F HA -0.088 4.437 4.527 -0.003 0.000 0.300 271 F C 1.844 177.603 175.800 -0.068 0.000 1.090 271 F CA 1.089 59.058 58.000 -0.052 0.000 1.293 271 F CB -0.034 38.925 39.000 -0.068 0.000 1.013 271 F HN 0.015 nan 8.300 nan 0.000 0.486 272 L N -0.013 121.151 121.223 -0.098 0.000 2.353 272 L HA -0.204 4.135 4.340 -0.003 0.000 0.220 272 L C 1.486 178.287 176.870 -0.115 0.000 1.133 272 L CA 0.939 55.646 54.840 -0.222 0.000 0.798 272 L CB -0.705 41.077 42.059 -0.461 0.000 0.922 272 L HN 0.172 nan 8.230 nan 0.000 0.445 273 N N 0.082 118.746 118.700 -0.060 0.000 2.421 273 N HA -0.013 4.726 4.740 -0.003 0.000 0.201 273 N C 0.486 175.931 175.510 -0.109 0.000 1.198 273 N CA 0.183 53.222 53.050 -0.018 0.000 0.838 273 N CB 0.444 38.938 38.487 0.011 0.000 1.011 273 N HN 0.348 nan 8.380 nan 0.000 0.463 274 K N 0.000 120.250 120.400 -0.251 0.000 2.780 274 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 274 K CA 0.000 56.115 56.287 -0.287 0.000 0.838 274 K CB 0.000 32.199 32.500 -0.502 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543