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 1xo0_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLKIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.597 174.600 -0.005 0.000 1.055 20 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 20 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 21 D N 2.362 122.760 120.400 -0.003 0.000 2.162 21 D HA -0.060 4.580 4.640 0.000 0.000 0.203 21 D C 1.972 178.278 176.300 0.010 0.000 0.967 21 D CA 1.484 55.486 54.000 0.004 0.000 0.840 21 D CB 0.005 40.807 40.800 0.002 0.000 0.972 21 D HN 0.780 nan 8.370 nan 0.000 0.482 22 E N 1.014 121.218 120.200 0.006 0.000 2.285 22 E HA -0.090 4.260 4.350 0.000 0.000 0.194 22 E C 2.068 178.680 176.600 0.021 0.000 0.997 22 E CA 0.560 56.967 56.400 0.013 0.000 0.845 22 E CB 0.015 29.720 29.700 0.008 0.000 0.782 22 E HN 0.155 nan 8.360 nan 0.000 0.491 23 V N -0.123 119.801 119.914 0.016 0.000 3.052 23 V HA 0.053 4.173 4.120 0.000 0.000 0.254 23 V C 2.357 178.488 176.094 0.061 0.000 1.100 23 V CA 1.191 63.513 62.300 0.038 0.000 1.112 23 V CB -0.403 31.427 31.823 0.013 0.000 0.738 23 V HN 0.201 nan 8.190 nan 0.000 0.469 24 R N 0.654 121.180 120.500 0.043 0.000 2.090 24 R HA -0.153 4.187 4.340 0.000 0.000 0.228 24 R C 2.354 178.680 176.300 0.044 0.000 1.110 24 R CA 1.860 57.987 56.100 0.044 0.000 0.973 24 R CB -0.229 30.087 30.300 0.027 0.000 0.869 24 R HN 0.565 nan 8.270 nan 0.000 0.440 25 K N 0.856 121.280 120.400 0.040 0.000 2.057 25 K HA -0.086 4.234 4.320 0.000 0.000 0.206 25 K C 1.612 178.249 176.600 0.062 0.000 1.050 25 K CA 1.832 58.145 56.287 0.043 0.000 0.935 25 K CB -0.203 32.318 32.500 0.035 0.000 0.715 25 K HN 0.157 nan 8.250 nan 0.000 0.439 26 N N 0.291 119.032 118.700 0.068 0.000 2.166 26 N HA -0.112 4.628 4.740 0.000 0.000 0.186 26 N C 1.324 176.902 175.510 0.113 0.000 1.019 26 N CA 0.967 54.069 53.050 0.088 0.000 0.856 26 N CB -0.170 38.367 38.487 0.084 0.000 0.993 26 N HN 0.127 nan 8.380 nan 0.000 0.426 27 L N 0.577 121.864 121.223 0.107 0.000 2.217 27 L HA 0.103 4.443 4.340 0.000 0.000 0.211 27 L C 2.131 179.083 176.870 0.136 0.000 1.107 27 L CA 1.032 55.946 54.840 0.123 0.000 0.783 27 L CB -0.686 41.432 42.059 0.098 0.000 0.919 27 L HN 0.172 nan 8.230 nan 0.000 0.442 28 M N -1.348 118.313 119.600 0.102 0.000 2.349 28 M HA -0.129 4.351 4.480 0.000 0.000 0.266 28 M C 1.616 178.003 176.300 0.146 0.000 1.076 28 M CA 0.928 56.285 55.300 0.096 0.000 1.126 28 M CB -0.177 32.450 32.600 0.045 0.000 1.392 28 M HN 0.120 nan 8.290 nan 0.000 0.440 29 D N 0.378 120.859 120.400 0.135 0.000 2.097 29 D HA -0.140 4.500 4.640 0.000 0.000 0.197 29 D C 1.885 178.298 176.300 0.189 0.000 0.984 29 D CA 1.406 55.489 54.000 0.138 0.000 0.826 29 D CB -0.150 40.721 40.800 0.118 0.000 0.973 29 D HN 0.289 nan 8.370 nan 0.000 0.460 30 M N -0.596 119.140 119.600 0.226 0.000 2.080 30 M HA -0.191 4.289 4.480 0.000 0.000 0.260 30 M C 2.000 178.487 176.300 0.311 0.000 1.068 30 M CA 1.290 56.778 55.300 0.313 0.000 1.109 30 M CB -0.152 32.643 32.600 0.326 0.000 1.342 30 M HN -0.017 nan 8.290 nan 0.000 0.405 31 F N 0.170 120.177 119.950 0.094 0.000 2.206 31 F HA -0.120 4.407 4.527 0.000 0.000 0.298 31 F C 2.524 178.336 175.800 0.021 0.000 1.090 31 F CA 1.507 59.508 58.000 0.001 0.000 1.323 31 F CB -0.316 38.658 39.000 -0.042 0.000 1.028 31 F HN -0.001 nan 8.300 nan 0.000 0.492 32 R N 0.145 120.848 120.500 0.338 0.000 2.091 32 R HA -0.146 4.194 4.340 0.000 0.000 0.238 32 R C 0.243 176.612 176.300 0.114 0.000 1.136 32 R CA 1.978 58.213 56.100 0.225 0.000 0.959 32 R CB -0.397 29.999 30.300 0.161 0.000 0.856 32 R HN 0.146 nan 8.270 nan 0.000 0.437 33 D N 0.314 120.783 120.400 0.116 0.000 2.894 33 D HA 0.038 4.678 4.640 0.000 0.000 0.273 33 D C 0.737 177.117 176.300 0.133 0.000 1.328 33 D CA -0.083 53.967 54.000 0.084 0.000 0.845 33 D CB 0.487 41.327 40.800 0.067 0.000 1.072 33 D HN 0.406 nan 8.370 nan 0.000 0.484 34 R N -0.023 120.538 120.500 0.101 0.000 2.193 34 R HA -0.083 4.257 4.340 0.000 0.000 0.229 34 R C 1.156 177.687 176.300 0.384 0.000 1.110 34 R CA 0.761 57.029 56.100 0.278 0.000 0.988 34 R CB -0.322 29.789 30.300 -0.314 0.000 0.871 34 R HN 0.156 nan 8.270 nan 0.000 0.458 35 Q N 0.583 120.461 119.800 0.131 0.000 2.541 35 Q HA 0.049 4.389 4.340 0.000 0.000 0.215 35 Q C 1.771 177.773 176.000 0.003 0.000 0.977 35 Q CA 0.716 56.571 55.803 0.086 0.000 0.934 35 Q CB 0.194 28.945 28.738 0.021 0.000 0.988 35 Q HN 0.546 nan 8.270 nan 0.000 0.521 36 A N 0.129 122.896 122.820 -0.088 0.000 2.066 36 A HA 0.006 4.326 4.320 0.000 0.000 0.218 36 A C 0.400 177.559 177.584 -0.709 0.000 1.157 36 A CA 0.774 52.541 52.037 -0.450 0.000 0.670 36 A CB 0.163 18.756 19.000 -0.678 0.000 0.804 36 A HN 0.206 nan 8.150 nan 0.000 0.453 37 F N -0.806 119.139 119.950 -0.009 0.000 2.579 37 F HA 0.474 5.001 4.527 0.000 0.000 0.324 37 F C 0.876 176.634 175.800 -0.070 0.000 1.058 37 F CA -0.560 57.339 58.000 -0.169 0.000 0.944 37 F CB 1.524 40.191 39.000 -0.555 0.000 1.245 37 F HN 0.009 nan 8.300 nan 0.000 0.477 38 S N 0.218 115.986 115.700 0.113 0.000 2.593 38 S HA 0.114 4.584 4.470 0.000 0.000 0.269 38 S C 0.832 175.524 174.600 0.153 0.000 1.334 38 S CA -0.530 57.734 58.200 0.107 0.000 1.015 38 S CB 1.097 64.349 63.200 0.087 0.000 0.912 38 S HN 0.783 nan 8.310 nan 0.000 0.541 39 E N 0.675 120.955 120.200 0.134 0.000 2.160 39 E HA -0.198 4.152 4.350 0.000 0.000 0.195 39 E C 1.561 178.232 176.600 0.119 0.000 0.991 39 E CA 1.407 57.901 56.400 0.156 0.000 0.810 39 E CB -0.284 29.416 29.700 -0.000 0.000 0.742 39 E HN 0.869 nan 8.360 nan 0.000 0.466 40 H N -1.006 118.121 119.070 0.095 0.000 2.423 40 H HA -0.037 4.519 4.556 0.000 0.000 0.297 40 H C 2.101 177.444 175.328 0.025 0.000 1.075 40 H CA 1.495 57.576 56.048 0.054 0.000 1.342 40 H CB 0.334 30.114 29.762 0.030 0.000 1.395 40 H HN 0.058 nan 8.280 nan 0.000 0.530 41 T N -0.613 114.002 114.554 0.101 0.000 2.812 41 T HA -0.169 4.181 4.350 0.000 0.000 0.264 41 T C 1.507 176.133 174.700 -0.124 0.000 1.042 41 T CA 0.986 63.039 62.100 -0.079 0.000 1.140 41 T CB -0.374 68.367 68.868 -0.211 0.000 0.870 41 T HN 0.467 nan 8.240 nan 0.000 0.445 42 W N 1.816 123.122 121.300 0.010 0.000 2.355 42 W HA -0.065 4.595 4.660 0.000 0.000 0.309 42 W C 2.507 179.018 176.519 -0.012 0.000 1.206 42 W CA 0.269 57.603 57.345 -0.019 0.000 1.284 42 W CB -0.002 29.452 29.460 -0.011 0.000 1.145 42 W HN -0.005 nan 8.180 nan 0.000 0.502 43 K N -0.563 119.995 120.400 0.263 0.000 2.063 43 K HA -0.187 4.133 4.320 0.000 0.000 0.208 43 K C 1.784 178.447 176.600 0.104 0.000 1.048 43 K CA 1.283 57.666 56.287 0.161 0.000 0.928 43 K CB -0.821 31.767 32.500 0.148 0.000 0.713 43 K HN 0.177 nan 8.250 nan 0.000 0.442 44 M N 0.433 120.077 119.600 0.073 0.000 2.175 44 M HA -0.076 4.405 4.480 0.000 0.000 0.264 44 M C 2.170 178.464 176.300 -0.011 0.000 1.063 44 M CA 0.914 56.222 55.300 0.013 0.000 1.119 44 M CB -0.955 31.635 32.600 -0.017 0.000 1.377 44 M HN 0.069 nan 8.290 nan 0.000 0.415 45 L N 0.201 121.428 121.223 0.008 0.000 2.027 45 L HA -0.129 4.211 4.340 0.000 0.000 0.206 45 L C 2.075 178.986 176.870 0.068 0.000 1.074 45 L CA 1.689 56.537 54.840 0.014 0.000 0.745 45 L CB -0.720 41.358 42.059 0.032 0.000 0.898 45 L HN 0.246 nan 8.230 nan 0.000 0.433 46 L N -1.253 120.038 121.223 0.114 0.000 2.083 46 L HA -0.194 4.146 4.340 0.000 0.000 0.209 46 L C 2.676 179.572 176.870 0.044 0.000 1.083 46 L CA 1.421 56.313 54.840 0.086 0.000 0.752 46 L CB -0.888 41.223 42.059 0.088 0.000 0.899 46 L HN 0.342 nan 8.230 nan 0.000 0.433 47 S N -0.364 115.356 115.700 0.033 0.000 2.368 47 S HA -0.118 4.352 4.470 0.000 0.000 0.224 47 S C 1.939 176.538 174.600 -0.002 0.000 1.029 47 S CA 1.010 59.221 58.200 0.018 0.000 0.988 47 S CB -0.011 63.197 63.200 0.013 0.000 0.838 47 S HN 0.181 nan 8.310 nan 0.000 0.462 48 V N 0.804 120.682 119.914 -0.061 0.000 2.453 48 V HA -0.158 3.962 4.120 0.000 0.000 0.247 48 V C 2.485 178.636 176.094 0.095 0.000 1.048 48 V CA 1.559 63.793 62.300 -0.110 0.000 1.049 48 V CB -0.842 30.850 31.823 -0.219 0.000 0.672 48 V HN 0.635 nan 8.190 nan 0.000 0.457 49 C N -0.418 118.940 119.300 0.096 0.000 2.440 49 C HA -0.105 4.355 4.460 0.000 0.000 0.278 49 C C 2.867 177.849 174.990 -0.012 0.000 1.295 49 C CA 0.678 59.778 59.018 0.137 0.000 1.738 49 C CB -1.141 26.657 27.740 0.097 0.000 1.987 49 C HN 0.485 nan 8.230 nan 0.000 0.492 50 R N 0.735 121.222 120.500 -0.022 0.000 2.081 50 R HA -0.134 4.206 4.340 0.000 0.000 0.235 50 R C 2.533 178.840 176.300 0.012 0.000 1.131 50 R CA 1.756 57.820 56.100 -0.061 0.000 0.960 50 R CB -0.502 29.787 30.300 -0.019 0.000 0.856 50 R HN 0.596 nan 8.270 nan 0.000 0.436 51 S N 0.424 116.207 115.700 0.140 0.000 2.371 51 S HA -0.151 4.319 4.470 0.000 0.000 0.224 51 S C 1.719 176.524 174.600 0.342 0.000 1.029 51 S CA 0.676 59.047 58.200 0.285 0.000 0.978 51 S CB -0.312 63.145 63.200 0.429 0.000 0.833 51 S HN 0.613 nan 8.310 nan 0.000 0.466 52 W N 2.068 123.403 121.300 0.058 0.000 2.378 52 W HA -0.094 4.566 4.660 0.000 0.000 0.313 52 W C 2.237 178.726 176.519 -0.049 0.000 1.197 52 W CA 1.278 58.496 57.345 -0.212 0.000 1.304 52 W CB -0.845 28.503 29.460 -0.185 0.000 1.148 52 W HN 0.447 nan 8.180 nan 0.000 0.494 53 A N 1.612 124.237 122.820 -0.325 0.000 1.883 53 A HA -0.158 4.162 4.320 0.000 0.000 0.217 53 A C 2.217 179.571 177.584 -0.383 0.000 1.186 53 A CA 3.058 54.718 52.037 -0.629 0.000 0.624 53 A CB -1.486 16.972 19.000 -0.905 0.000 0.822 53 A HN 0.431 nan 8.150 nan 0.000 0.444 54 A N -1.736 120.966 122.820 -0.196 0.000 1.908 54 A HA -0.202 4.118 4.320 0.000 0.000 0.218 54 A C 2.019 179.552 177.584 -0.085 0.000 1.181 54 A CA 1.672 53.645 52.037 -0.107 0.000 0.627 54 A CB -0.949 18.049 19.000 -0.003 0.000 0.818 54 A HN 0.897 nan 8.150 nan 0.000 0.445 55 W N -0.124 121.058 121.300 -0.196 0.000 2.388 55 W HA -0.198 4.462 4.660 0.000 0.000 0.294 55 W C 2.306 178.632 176.519 -0.322 0.000 1.212 55 W CA 1.616 58.824 57.345 -0.228 0.000 1.271 55 W CB -0.551 28.854 29.460 -0.091 0.000 1.126 55 W HN 0.352 nan 8.180 nan 0.000 0.535 56 C N 0.763 119.878 119.300 -0.308 0.000 2.436 56 C HA -0.192 4.268 4.460 0.000 0.000 0.277 56 C C 2.846 177.589 174.990 -0.413 0.000 1.241 56 C CA 1.636 60.375 59.018 -0.465 0.000 1.721 56 C CB -1.271 26.153 27.740 -0.526 0.000 2.043 56 C HN 0.347 nan 8.230 nan 0.000 0.472 57 K N 0.399 120.611 120.400 -0.314 0.000 2.032 57 K HA -0.201 4.119 4.320 0.000 0.000 0.209 57 K C 1.939 178.380 176.600 -0.265 0.000 1.048 57 K CA 1.517 57.663 56.287 -0.235 0.000 0.927 57 K CB -0.504 31.882 32.500 -0.190 0.000 0.712 57 K HN 0.411 nan 8.250 nan 0.000 0.441 58 L N 1.511 122.542 121.223 -0.320 0.000 2.191 58 L HA -0.099 4.241 4.340 0.000 0.000 0.212 58 L C 1.120 177.738 176.870 -0.420 0.000 1.103 58 L CA 1.708 56.352 54.840 -0.327 0.000 0.769 58 L CB -0.208 41.654 42.059 -0.327 0.000 0.908 58 L HN 0.197 nan 8.230 nan 0.000 0.438 59 N N -0.031 118.305 118.700 -0.607 0.000 2.187 59 N HA 0.054 4.794 4.740 0.000 0.000 0.212 59 N C -0.497 174.769 175.510 -0.406 0.000 1.152 59 N CA 0.053 52.731 53.050 -0.620 0.000 0.872 59 N CB 0.210 38.008 38.487 -1.148 0.000 1.025 59 N HN 0.335 nan 8.380 nan 0.000 0.514 60 N N 2.176 120.689 118.700 -0.311 0.000 2.681 60 N HA -0.141 4.599 4.740 0.000 0.000 0.259 60 N C -1.069 174.352 175.510 -0.148 0.000 1.066 60 N CA 0.912 53.849 53.050 -0.189 0.000 0.717 60 N CB -0.438 37.967 38.487 -0.137 0.000 0.885 60 N HN 0.404 nan 8.380 nan 0.000 0.547 61 R N 0.324 120.733 120.500 -0.152 0.000 2.740 61 R HA 0.397 4.737 4.340 0.000 0.000 0.273 61 R C 0.030 176.327 176.300 -0.005 0.000 0.998 61 R CA -0.797 55.270 56.100 -0.054 0.000 0.900 61 R CB 1.396 31.683 30.300 -0.022 0.000 1.223 61 R HN 0.007 nan 8.270 nan 0.000 0.466 62 K N 2.068 122.512 120.400 0.073 0.000 2.322 62 K HA 0.107 4.428 4.320 0.000 0.000 0.283 62 K C 0.762 177.498 176.600 0.227 0.000 1.042 62 K CA -0.134 56.230 56.287 0.128 0.000 0.958 62 K CB 0.908 33.465 32.500 0.095 0.000 0.984 62 K HN 0.675 nan 8.250 nan 0.000 0.473 63 W N 5.051 126.401 121.300 0.084 0.000 3.197 63 W HA 0.145 4.805 4.660 0.000 0.000 0.274 63 W C -0.744 176.203 176.519 0.714 0.000 1.297 63 W CA -0.172 57.306 57.345 0.223 0.000 1.662 63 W CB 0.007 29.357 29.460 -0.184 0.000 1.106 63 W HN 0.348 nan 8.180 nan 0.000 0.663 64 F N 3.117 122.826 119.950 -0.401 0.000 2.722 64 F HA 0.406 4.933 4.527 0.000 0.000 0.336 64 F C -2.444 173.201 175.800 -0.259 0.000 1.216 64 F CA -1.860 55.839 58.000 -0.503 0.000 1.065 64 F CB 1.058 39.328 39.000 -1.217 0.000 1.325 64 F HN -0.365 nan 8.300 nan 0.000 0.524 65 P HA 0.395 nan 4.420 nan 0.000 0.274 65 P C -1.179 176.250 177.300 0.216 0.000 1.237 65 P CA -0.477 62.447 63.100 -0.294 0.000 0.793 65 P CB 0.974 32.504 31.700 -0.284 0.000 0.977 66 A N 1.489 124.624 122.820 0.525 0.000 2.328 66 A HA 0.281 4.601 4.320 0.000 0.000 0.284 66 A C 0.027 177.700 177.584 0.149 0.000 1.160 66 A CA -0.324 51.948 52.037 0.392 0.000 0.818 66 A CB -0.234 18.874 19.000 0.180 0.000 1.087 66 A HN 0.545 nan 8.150 nan 0.000 0.504 67 E N 3.541 123.869 120.200 0.212 0.000 2.283 67 E HA 0.258 4.608 4.350 0.000 0.000 0.278 67 E C -1.431 175.232 176.600 0.104 0.000 1.027 67 E CA -1.671 54.803 56.400 0.123 0.000 0.843 67 E CB 1.083 30.865 29.700 0.138 0.000 1.062 67 E HN 0.454 nan 8.360 nan 0.000 0.401 68 P HA -0.253 nan 4.420 nan 0.000 0.216 68 P C 0.776 178.116 177.300 0.067 0.000 1.154 68 P CA 1.337 64.450 63.100 0.021 0.000 0.865 68 P CB 0.449 32.152 31.700 0.005 0.000 0.789 69 E N -0.528 119.728 120.200 0.094 0.000 2.150 69 E HA -0.133 4.217 4.350 0.000 0.000 0.193 69 E C 1.693 178.406 176.600 0.188 0.000 0.985 69 E CA 1.060 57.530 56.400 0.117 0.000 0.814 69 E CB -0.568 29.196 29.700 0.106 0.000 0.752 69 E HN 0.184 nan 8.360 nan 0.000 0.466 70 D N -0.948 119.605 120.400 0.256 0.000 2.137 70 D HA -0.077 4.563 4.640 0.000 0.000 0.202 70 D C 1.886 178.441 176.300 0.425 0.000 0.970 70 D CA 0.681 54.935 54.000 0.425 0.000 0.837 70 D CB -0.104 41.014 40.800 0.531 0.000 0.981 70 D HN 0.068 nan 8.370 nan 0.000 0.475 71 V N 1.182 121.269 119.914 0.289 0.000 2.490 71 V HA -0.191 3.929 4.120 0.000 0.000 0.250 71 V C 2.525 178.686 176.094 0.110 0.000 1.061 71 V CA 1.308 63.680 62.300 0.120 0.000 1.064 71 V CB -0.422 31.341 31.823 -0.099 0.000 0.670 71 V HN 0.141 nan 8.190 nan 0.000 0.461 72 R N 0.119 120.677 120.500 0.098 0.000 2.075 72 R HA -0.173 4.167 4.340 0.000 0.000 0.232 72 R C 1.982 178.328 176.300 0.076 0.000 1.126 72 R CA 1.894 58.033 56.100 0.066 0.000 0.963 72 R CB -0.290 30.050 30.300 0.066 0.000 0.858 72 R HN 0.486 nan 8.270 nan 0.000 0.435 73 D N -0.583 119.903 120.400 0.143 0.000 2.219 73 D HA -0.173 4.467 4.640 0.000 0.000 0.205 73 D C 1.503 177.823 176.300 0.032 0.000 0.970 73 D CA 0.886 55.001 54.000 0.192 0.000 0.851 73 D CB -0.228 40.822 40.800 0.417 0.000 0.943 73 D HN 0.287 nan 8.370 nan 0.000 0.488 74 Y N 1.435 121.474 120.300 -0.435 0.000 2.184 74 Y HA -0.054 4.496 4.550 0.000 0.000 0.290 74 Y C 2.124 177.864 175.900 -0.268 0.000 1.129 74 Y CA 1.057 58.666 58.100 -0.818 0.000 1.144 74 Y CB -0.457 37.597 38.460 -0.676 0.000 0.995 74 Y HN -0.129 nan 8.280 nan 0.000 0.513 75 L N -0.444 120.640 121.223 -0.231 0.000 2.083 75 L HA -0.245 4.095 4.340 0.000 0.000 0.209 75 L C 2.426 179.164 176.870 -0.219 0.000 1.083 75 L CA 1.193 55.868 54.840 -0.275 0.000 0.752 75 L CB -0.614 41.370 42.059 -0.125 0.000 0.899 75 L HN 0.292 nan 8.230 nan 0.000 0.433 76 L N -1.563 119.598 121.223 -0.103 0.000 2.141 76 L HA -0.243 4.097 4.340 0.000 0.000 0.209 76 L C 2.613 179.462 176.870 -0.035 0.000 1.094 76 L CA 1.006 55.819 54.840 -0.045 0.000 0.763 76 L CB -0.528 41.549 42.059 0.030 0.000 0.908 76 L HN 0.254 nan 8.230 nan 0.000 0.437 77 Y N 0.838 121.037 120.300 -0.167 0.000 2.145 77 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 77 Y C 2.261 178.036 175.900 -0.207 0.000 1.145 77 Y CA 1.445 59.474 58.100 -0.119 0.000 1.148 77 Y CB -0.335 38.052 38.460 -0.122 0.000 0.981 77 Y HN -0.015 nan 8.280 nan 0.000 0.507 78 L N 0.357 121.224 121.223 -0.594 0.000 2.131 78 L HA -0.245 4.095 4.340 0.000 0.000 0.210 78 L C 2.689 179.305 176.870 -0.424 0.000 1.092 78 L CA 1.828 56.276 54.840 -0.653 0.000 0.759 78 L CB -0.680 40.968 42.059 -0.686 0.000 0.903 78 L HN 0.368 nan 8.230 nan 0.000 0.435 79 Q N 0.228 119.850 119.800 -0.298 0.000 2.079 79 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 79 Q C 2.277 178.175 176.000 -0.171 0.000 0.974 79 Q CA 1.624 57.309 55.803 -0.196 0.000 0.840 79 Q CB -0.011 28.648 28.738 -0.133 0.000 0.898 79 Q HN 0.519 nan 8.270 nan 0.000 0.430 80 A N 0.725 123.444 122.820 -0.169 0.000 2.015 80 A HA -0.097 4.223 4.320 0.000 0.000 0.219 80 A C 1.870 179.356 177.584 -0.164 0.000 1.163 80 A CA 0.810 52.774 52.037 -0.122 0.000 0.646 80 A CB -0.292 18.676 19.000 -0.054 0.000 0.806 80 A HN 0.282 nan 8.150 nan 0.000 0.448 81 R N -1.141 119.189 120.500 -0.284 0.000 2.323 81 R HA 0.084 4.424 4.340 0.000 0.000 0.198 81 R C 1.180 177.370 176.300 -0.183 0.000 0.988 81 R CA 0.546 56.483 56.100 -0.272 0.000 1.041 81 R CB -0.243 29.801 30.300 -0.426 0.000 0.926 81 R HN 0.690 nan 8.270 nan 0.000 0.476 82 G N 1.280 109.982 108.800 -0.164 0.000 2.160 82 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 82 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 82 G C 0.080 174.905 174.900 -0.126 0.000 1.022 82 G CA -0.165 44.862 45.100 -0.122 0.000 0.741 82 G HN 0.160 nan 8.290 nan 0.000 0.508 83 L N 0.105 121.229 121.223 -0.165 0.000 2.439 83 L HA 0.634 4.974 4.340 0.000 0.000 0.261 83 L C 1.325 178.123 176.870 -0.120 0.000 1.153 83 L CA -0.340 54.410 54.840 -0.151 0.000 0.808 83 L CB 0.839 42.771 42.059 -0.211 0.000 1.126 83 L HN 0.343 nan 8.230 nan 0.000 0.460 84 A N 1.736 124.502 122.820 -0.090 0.000 2.445 84 A HA 0.245 4.565 4.320 0.000 0.000 0.242 84 A C 1.179 178.720 177.584 -0.071 0.000 1.075 84 A CA -0.487 51.510 52.037 -0.066 0.000 0.777 84 A CB 0.603 19.578 19.000 -0.041 0.000 1.013 84 A HN 0.602 nan 8.150 nan 0.000 0.493 85 V N 2.564 122.442 119.914 -0.059 0.000 2.392 85 V HA -0.233 3.887 4.120 0.000 0.000 0.249 85 V C 2.623 178.691 176.094 -0.042 0.000 1.059 85 V CA 2.243 64.509 62.300 -0.057 0.000 1.051 85 V CB -0.743 31.054 31.823 -0.043 0.000 0.658 85 V HN 0.944 nan 8.190 nan 0.000 0.455 86 K N 0.037 120.420 120.400 -0.027 0.000 2.074 86 K HA -0.193 4.127 4.320 0.000 0.000 0.209 86 K C 2.234 178.832 176.600 -0.003 0.000 1.048 86 K CA 2.163 58.443 56.287 -0.011 0.000 0.926 86 K CB -0.574 31.924 32.500 -0.002 0.000 0.713 86 K HN 0.548 nan 8.250 nan 0.000 0.444 87 T N 1.420 115.966 114.554 -0.013 0.000 2.777 87 T HA -0.040 4.310 4.350 0.000 0.000 0.266 87 T C 1.998 176.706 174.700 0.014 0.000 1.040 87 T CA 1.059 63.166 62.100 0.013 0.000 1.141 87 T CB -0.075 68.776 68.868 -0.029 0.000 0.868 87 T HN 0.162 nan 8.240 nan 0.000 0.444 88 I N 0.951 121.467 120.570 -0.089 0.000 2.361 88 I HA -0.172 3.998 4.170 0.000 0.000 0.251 88 I C 2.677 178.777 176.117 -0.028 0.000 1.133 88 I CA 1.228 62.443 61.300 -0.142 0.000 1.413 88 I CB -0.304 37.590 38.000 -0.176 0.000 1.073 88 I HN 0.272 nan 8.210 nan 0.000 0.424 89 Q N -0.067 119.727 119.800 -0.010 0.000 2.230 89 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 89 Q C 2.126 178.146 176.000 0.032 0.000 0.963 89 Q CA 1.123 56.927 55.803 0.002 0.000 0.866 89 Q CB 0.018 28.751 28.738 -0.009 0.000 0.931 89 Q HN 0.445 nan 8.270 nan 0.000 0.452 90 Q N -0.315 119.526 119.800 0.068 0.000 2.123 90 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 90 Q C 1.523 177.571 176.000 0.080 0.000 0.966 90 Q CA 1.435 57.277 55.803 0.064 0.000 0.845 90 Q CB 0.027 28.810 28.738 0.076 0.000 0.907 90 Q HN 0.505 nan 8.270 nan 0.000 0.439 91 H N -0.491 118.580 119.070 0.001 0.000 2.293 91 H HA -0.122 4.434 4.556 0.000 0.000 0.300 91 H C 2.013 177.350 175.328 0.015 0.000 1.082 91 H CA 1.424 57.501 56.048 0.048 0.000 1.308 91 H CB -0.022 29.796 29.762 0.093 0.000 1.375 91 H HN 0.292 nan 8.280 nan 0.000 0.495 92 L N 1.169 122.466 121.223 0.124 0.000 2.042 92 L HA -0.085 4.255 4.340 0.000 0.000 0.210 92 L C 2.513 179.373 176.870 -0.017 0.000 1.076 92 L CA 1.939 56.789 54.840 0.017 0.000 0.749 92 L CB -1.038 41.017 42.059 -0.007 0.000 0.893 92 L HN 0.249 nan 8.230 nan 0.000 0.432 93 G N -1.454 107.342 108.800 -0.006 0.000 2.459 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 93 G C 1.401 176.275 174.900 -0.044 0.000 1.183 93 G CA 0.619 45.703 45.100 -0.027 0.000 0.776 93 G HN 0.452 nan 8.290 nan 0.000 0.552 94 Q N -0.308 119.461 119.800 -0.052 0.000 2.084 94 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 94 Q C 2.709 178.687 176.000 -0.036 0.000 0.978 94 Q CA 0.631 56.392 55.803 -0.071 0.000 0.844 94 Q CB -0.585 28.102 28.738 -0.084 0.000 0.898 94 Q HN 0.345 nan 8.270 nan 0.000 0.426 95 L N 1.756 122.955 121.223 -0.039 0.000 2.042 95 L HA -0.179 4.161 4.340 0.000 0.000 0.210 95 L C 1.859 178.754 176.870 0.042 0.000 1.076 95 L CA 1.585 56.401 54.840 -0.040 0.000 0.749 95 L CB -1.093 40.846 42.059 -0.201 0.000 0.893 95 L HN 0.220 nan 8.230 nan 0.000 0.432 96 N N -1.271 117.418 118.700 -0.019 0.000 2.244 96 N HA -0.170 4.570 4.740 0.000 0.000 0.183 96 N C 1.836 177.371 175.510 0.042 0.000 1.016 96 N CA 1.110 54.157 53.050 -0.004 0.000 0.866 96 N CB -0.167 38.300 38.487 -0.033 0.000 0.980 96 N HN 0.400 nan 8.380 nan 0.000 0.430 97 M N 0.571 120.175 119.600 0.007 0.000 2.066 97 M HA -0.139 4.341 4.480 0.000 0.000 0.259 97 M C 2.028 178.347 176.300 0.032 0.000 1.074 97 M CA 1.269 56.559 55.300 -0.017 0.000 1.114 97 M CB -0.401 32.131 32.600 -0.114 0.000 1.306 97 M HN 0.067 nan 8.290 nan 0.000 0.411 98 L N 0.026 121.272 121.223 0.037 0.000 1.997 98 L HA -0.379 3.961 4.340 0.000 0.000 0.227 98 L C 2.439 179.365 176.870 0.094 0.000 1.087 98 L CA 2.315 57.181 54.840 0.043 0.000 0.797 98 L CB -0.918 41.152 42.059 0.018 0.000 0.902 98 L HN 0.485 nan 8.230 nan 0.000 0.441 99 H N -1.615 117.522 119.070 0.112 0.000 2.387 99 H HA -0.128 4.428 4.556 0.000 0.000 0.299 99 H C 2.364 177.729 175.328 0.063 0.000 1.090 99 H CA 1.383 57.502 56.048 0.118 0.000 1.332 99 H CB -0.038 29.759 29.762 0.059 0.000 1.386 99 H HN 0.165 nan 8.280 nan 0.000 0.516 100 R N 0.474 121.068 120.500 0.157 0.000 2.075 100 R HA -0.057 4.283 4.340 0.000 0.000 0.232 100 R C 2.047 178.396 176.300 0.081 0.000 1.126 100 R CA 0.771 56.926 56.100 0.092 0.000 0.963 100 R CB 0.168 30.505 30.300 0.062 0.000 0.858 100 R HN 0.203 nan 8.270 nan 0.000 0.435 101 R N 0.024 120.573 120.500 0.083 0.000 2.073 101 R HA -0.017 4.323 4.340 0.000 0.000 0.234 101 R C 2.137 178.492 176.300 0.091 0.000 1.134 101 R CA 1.413 57.566 56.100 0.088 0.000 0.952 101 R CB -0.738 29.617 30.300 0.092 0.000 0.850 101 R HN 0.145 nan 8.270 nan 0.000 0.433 102 S N -0.857 114.902 115.700 0.098 0.000 2.474 102 S HA 0.015 4.485 4.470 0.000 0.000 0.235 102 S C 1.392 176.028 174.600 0.058 0.000 0.997 102 S CA 1.064 59.323 58.200 0.099 0.000 0.949 102 S CB 0.167 63.462 63.200 0.157 0.000 0.766 102 S HN 0.670 nan 8.310 nan 0.000 0.517 103 G N 0.291 109.123 108.800 0.053 0.000 2.213 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 103 G C 0.047 174.959 174.900 0.019 0.000 0.992 103 G CA -0.084 45.035 45.100 0.032 0.000 0.632 103 G HN 0.405 nan 8.290 nan 0.000 0.511 104 L N 2.314 123.549 121.223 0.020 0.000 2.475 104 L HA 0.526 4.866 4.340 0.000 0.000 0.253 104 L C -1.515 175.403 176.870 0.080 0.000 1.198 104 L CA -1.966 52.887 54.840 0.022 0.000 0.814 104 L CB 0.294 42.340 42.059 -0.023 0.000 1.134 104 L HN -0.004 nan 8.230 nan 0.000 0.478 105 P HA 0.213 nan 4.420 nan 0.000 0.286 105 P C -1.356 175.942 177.300 -0.003 0.000 1.269 105 P CA -0.620 62.497 63.100 0.028 0.000 0.787 105 P CB 0.645 32.344 31.700 -0.001 0.000 0.920 106 R N 5.066 125.555 120.500 -0.019 0.000 2.537 106 R HA 0.135 4.475 4.340 0.000 0.000 0.280 106 R C -1.360 174.848 176.300 -0.153 0.000 1.058 106 R CA -1.309 54.737 56.100 -0.090 0.000 1.057 106 R CB -0.364 29.913 30.300 -0.039 0.000 0.973 106 R HN 0.389 nan 8.270 nan 0.000 0.438 107 P HA -0.124 nan 4.420 nan 0.000 0.218 107 P C 0.802 178.033 177.300 -0.116 0.000 1.149 107 P CA 1.137 64.115 63.100 -0.204 0.000 0.817 107 P CB 0.167 31.699 31.700 -0.281 0.000 0.785 108 S N -0.205 115.435 115.700 -0.101 0.000 2.442 108 S HA -0.100 4.370 4.470 0.000 0.000 0.236 108 S C 1.249 175.821 174.600 -0.046 0.000 1.007 108 S CA 1.092 59.255 58.200 -0.063 0.000 0.965 108 S CB -0.845 62.324 63.200 -0.052 0.000 0.773 108 S HN 0.178 nan 8.310 nan 0.000 0.504 109 D N 1.110 121.480 120.400 -0.049 0.000 2.363 109 D HA 0.076 4.716 4.640 0.000 0.000 0.226 109 D C 0.681 176.964 176.300 -0.029 0.000 1.020 109 D CA 0.204 54.184 54.000 -0.033 0.000 0.892 109 D CB 0.004 40.787 40.800 -0.029 0.000 0.900 109 D HN 0.271 nan 8.370 nan 0.000 0.531 110 S N -0.019 115.660 115.700 -0.035 0.000 2.585 110 S HA 0.122 4.592 4.470 0.000 0.000 0.277 110 S C 1.079 175.669 174.600 -0.017 0.000 1.241 110 S CA -0.657 57.529 58.200 -0.024 0.000 1.041 110 S CB 1.605 64.788 63.200 -0.027 0.000 0.987 110 S HN -0.116 nan 8.310 nan 0.000 0.512 111 N N 3.288 121.982 118.700 -0.009 0.000 2.188 111 N HA 0.001 4.741 4.740 0.000 0.000 0.184 111 N C 1.773 177.282 175.510 -0.003 0.000 1.018 111 N CA 1.760 54.806 53.050 -0.006 0.000 0.858 111 N CB -0.481 38.005 38.487 -0.002 0.000 0.989 111 N HN 0.706 nan 8.380 nan 0.000 0.426 112 A N -0.211 122.610 122.820 0.002 0.000 1.898 112 A HA -0.034 4.286 4.320 0.000 0.000 0.216 112 A C 2.361 179.947 177.584 0.003 0.000 1.181 112 A CA 1.404 53.446 52.037 0.008 0.000 0.620 112 A CB -0.750 18.262 19.000 0.020 0.000 0.819 112 A HN 0.168 nan 8.150 nan 0.000 0.442 113 V N -0.677 119.233 119.914 -0.006 0.000 2.379 113 V HA -0.165 3.955 4.120 0.000 0.000 0.245 113 V C 2.755 178.837 176.094 -0.021 0.000 1.044 113 V CA 2.152 64.442 62.300 -0.017 0.000 1.036 113 V CB -0.613 31.189 31.823 -0.035 0.000 0.664 113 V HN 0.539 nan 8.190 nan 0.000 0.453 114 S N -0.212 115.476 115.700 -0.020 0.000 2.382 114 S HA -0.104 4.366 4.470 0.000 0.000 0.228 114 S C 1.875 176.466 174.600 -0.015 0.000 1.027 114 S CA 1.435 59.624 58.200 -0.019 0.000 0.991 114 S CB -0.276 62.915 63.200 -0.016 0.000 0.823 114 S HN 0.445 nan 8.310 nan 0.000 0.469 115 L N 1.174 122.390 121.223 -0.010 0.000 2.072 115 L HA -0.078 4.263 4.340 0.000 0.000 0.205 115 L C 2.396 179.260 176.870 -0.010 0.000 1.079 115 L CA 1.002 55.837 54.840 -0.008 0.000 0.752 115 L CB -0.720 41.338 42.059 -0.002 0.000 0.906 115 L HN 0.294 nan 8.230 nan 0.000 0.436 116 V N -3.535 116.373 119.914 -0.010 0.000 2.358 116 V HA -0.275 3.845 4.120 0.000 0.000 0.246 116 V C 2.452 178.530 176.094 -0.026 0.000 1.047 116 V CA 1.304 63.595 62.300 -0.015 0.000 1.035 116 V CB -0.753 31.061 31.823 -0.014 0.000 0.658 116 V HN 0.300 nan 8.190 nan 0.000 0.452 117 M N 0.749 120.332 119.600 -0.029 0.000 2.108 117 M HA -0.128 4.352 4.480 0.000 0.000 0.261 117 M C 2.345 178.627 176.300 -0.030 0.000 1.066 117 M CA 2.077 57.356 55.300 -0.035 0.000 1.107 117 M CB -1.024 31.556 32.600 -0.033 0.000 1.356 117 M HN 0.403 nan 8.290 nan 0.000 0.406 118 R N -0.805 119.681 120.500 -0.023 0.000 2.075 118 R HA -0.145 4.195 4.340 0.000 0.000 0.232 118 R C 2.406 178.694 176.300 -0.020 0.000 1.126 118 R CA 1.754 57.842 56.100 -0.020 0.000 0.963 118 R CB -0.277 30.014 30.300 -0.015 0.000 0.858 118 R HN 0.436 nan 8.270 nan 0.000 0.435 119 R N 0.359 120.848 120.500 -0.019 0.000 2.066 119 R HA -0.086 4.254 4.340 0.000 0.000 0.232 119 R C 2.125 178.410 176.300 -0.024 0.000 1.131 119 R CA 1.796 57.885 56.100 -0.018 0.000 0.955 119 R CB -0.343 29.949 30.300 -0.014 0.000 0.851 119 R HN 0.272 nan 8.270 nan 0.000 0.432 120 I N 0.597 121.148 120.570 -0.032 0.000 2.142 120 I HA -0.285 3.885 4.170 0.000 0.000 0.240 120 I C 2.916 179.009 176.117 -0.041 0.000 1.078 120 I CA 1.279 62.553 61.300 -0.043 0.000 1.343 120 I CB -0.376 37.588 38.000 -0.060 0.000 1.046 120 I HN 0.264 nan 8.210 nan 0.000 0.405 121 R N 1.132 121.610 120.500 -0.037 0.000 2.096 121 R HA -0.269 4.071 4.340 0.000 0.000 0.240 121 R C 2.348 178.631 176.300 -0.027 0.000 1.139 121 R CA 2.217 58.297 56.100 -0.033 0.000 0.952 121 R CB -0.267 30.016 30.300 -0.028 0.000 0.854 121 R HN 0.303 nan 8.270 nan 0.000 0.436 122 K N 0.559 120.945 120.400 -0.023 0.000 2.057 122 K HA -0.139 4.181 4.320 0.000 0.000 0.206 122 K C 1.796 178.384 176.600 -0.020 0.000 1.050 122 K CA 1.620 57.896 56.287 -0.020 0.000 0.935 122 K CB 0.015 32.506 32.500 -0.016 0.000 0.715 122 K HN 0.209 nan 8.250 nan 0.000 0.439 123 E N 0.188 120.375 120.200 -0.022 0.000 2.077 123 E HA -0.163 4.187 4.350 0.000 0.000 0.193 123 E C 1.817 178.402 176.600 -0.025 0.000 0.989 123 E CA 1.260 57.647 56.400 -0.022 0.000 0.800 123 E CB -0.031 29.655 29.700 -0.024 0.000 0.746 123 E HN 0.339 nan 8.360 nan 0.000 0.452 124 N N 0.026 118.707 118.700 -0.031 0.000 2.244 124 N HA -0.102 4.638 4.740 0.000 0.000 0.183 124 N C 1.680 177.174 175.510 -0.027 0.000 1.016 124 N CA 0.485 53.514 53.050 -0.034 0.000 0.866 124 N CB -0.052 38.410 38.487 -0.043 0.000 0.980 124 N HN -0.048 nan 8.380 nan 0.000 0.430 125 V N 0.873 120.773 119.914 -0.024 0.000 2.515 125 V HA -0.160 3.960 4.120 0.000 0.000 0.250 125 V C 1.406 177.490 176.094 -0.017 0.000 1.058 125 V CA 1.470 63.759 62.300 -0.019 0.000 1.064 125 V CB -0.351 31.461 31.823 -0.018 0.000 0.675 125 V HN 0.222 nan 8.190 nan 0.000 0.461 126 D N 0.453 120.843 120.400 -0.017 0.000 2.144 126 D HA -0.051 4.589 4.640 0.000 0.000 0.200 126 D C 2.116 178.408 176.300 -0.014 0.000 0.978 126 D CA 1.417 55.409 54.000 -0.014 0.000 0.833 126 D CB -0.179 40.612 40.800 -0.014 0.000 0.961 126 D HN 0.426 nan 8.370 nan 0.000 0.470 127 A N -0.328 122.482 122.820 -0.017 0.000 2.209 127 A HA 0.323 4.643 4.320 0.000 0.000 0.212 127 A C 1.508 179.083 177.584 -0.015 0.000 1.158 127 A CA 1.243 53.270 52.037 -0.017 0.000 0.742 127 A CB -0.283 18.704 19.000 -0.021 0.000 0.790 127 A HN 0.281 nan 8.150 nan 0.000 0.472 128 G N -0.564 108.227 108.800 -0.015 0.000 2.288 128 G HA2 -0.166 3.794 3.960 0.000 0.000 0.205 128 G HA3 -0.166 3.794 3.960 0.000 0.000 0.205 128 G C -0.292 174.600 174.900 -0.013 0.000 1.071 128 G CA 0.143 45.236 45.100 -0.012 0.000 0.788 128 G HN 0.659 nan 8.290 nan 0.000 0.491 129 E N 0.492 120.683 120.200 -0.015 0.000 2.289 129 E HA 0.562 4.912 4.350 0.000 0.000 0.278 129 E C 0.756 177.351 176.600 -0.008 0.000 1.032 129 E CA -0.589 55.802 56.400 -0.015 0.000 0.854 129 E CB 0.486 30.173 29.700 -0.021 0.000 1.046 129 E HN 0.615 nan 8.360 nan 0.000 0.409 130 R N 1.927 122.426 120.500 -0.001 0.000 2.698 130 R HA 0.665 5.006 4.340 0.000 0.000 0.275 130 R C -1.073 175.238 176.300 0.019 0.000 1.001 130 R CA -1.041 55.063 56.100 0.007 0.000 0.896 130 R CB 1.261 31.566 30.300 0.008 0.000 1.218 130 R HN 0.377 nan 8.270 nan 0.000 0.462 131 A N 2.305 125.140 122.820 0.026 0.000 2.351 131 A HA 0.421 4.741 4.320 0.000 0.000 0.257 131 A C -0.289 177.337 177.584 0.070 0.000 1.087 131 A CA -0.483 51.583 52.037 0.048 0.000 0.798 131 A CB 0.487 19.514 19.000 0.045 0.000 1.033 131 A HN 0.696 nan 8.150 nan 0.000 0.488 132 K N 0.242 120.717 120.400 0.126 0.000 2.303 132 K HA 0.630 4.950 4.320 0.000 0.000 0.233 132 K C -0.665 175.981 176.600 0.076 0.000 1.046 132 K CA -0.648 55.733 56.287 0.156 0.000 0.895 132 K CB 1.354 34.058 32.500 0.340 0.000 1.220 132 K HN 0.923 nan 8.250 nan 0.000 0.470 133 Q N -1.356 118.305 119.800 -0.231 0.000 2.522 133 Q HA 0.543 4.883 4.340 0.000 0.000 0.285 133 Q C -1.384 173.926 176.000 -1.151 0.000 0.982 133 Q CA -1.081 54.380 55.803 -0.571 0.000 0.805 133 Q CB 1.338 29.977 28.738 -0.165 0.000 1.457 133 Q HN 0.595 nan 8.270 nan 0.000 0.394 134 A N 1.454 123.609 122.820 -1.107 0.000 2.587 134 A HA 0.188 4.508 4.320 0.000 0.000 0.235 134 A C 0.003 177.355 177.584 -0.385 0.000 1.044 134 A CA -0.176 51.402 52.037 -0.766 0.000 0.754 134 A CB -0.187 18.595 19.000 -0.364 0.000 0.968 134 A HN 0.637 nan 8.150 nan 0.000 0.509 135 L N 3.160 124.285 121.223 -0.162 0.000 2.455 135 L HA 0.445 4.785 4.340 0.000 0.000 0.272 135 L C 0.792 177.753 176.870 0.152 0.000 1.174 135 L CA 0.619 55.463 54.840 0.006 0.000 0.869 135 L CB 0.170 42.237 42.059 0.013 0.000 1.130 135 L HN 0.890 nan 8.230 nan 0.000 0.474 136 A N 5.259 128.152 122.820 0.122 0.000 2.477 136 A HA 0.241 4.561 4.320 0.000 0.000 0.246 136 A C -0.514 177.252 177.584 0.304 0.000 1.078 136 A CA -0.111 52.007 52.037 0.135 0.000 0.770 136 A CB -0.362 18.675 19.000 0.061 0.000 1.011 136 A HN 0.735 nan 8.150 nan 0.000 0.494 137 F N 2.483 122.388 119.950 -0.075 0.000 2.359 137 F HA 0.443 4.970 4.527 0.000 0.000 0.370 137 F C 0.193 175.925 175.800 -0.113 0.000 1.077 137 F CA -0.399 57.393 58.000 -0.346 0.000 1.136 137 F CB 0.511 39.105 39.000 -0.676 0.000 1.387 137 F HN 0.767 nan 8.300 nan 0.000 0.468 138 E N 2.100 122.124 120.200 -0.293 0.000 2.561 138 E HA 0.279 4.629 4.350 0.000 0.000 0.254 138 E C 1.092 177.392 176.600 -0.501 0.000 1.213 138 E CA -0.580 55.703 56.400 -0.195 0.000 0.995 138 E CB 0.682 30.362 29.700 -0.034 0.000 1.233 138 E HN 0.570 nan 8.360 nan 0.000 0.556 139 R N 0.147 120.464 120.500 -0.305 0.000 2.096 139 R HA -0.150 4.190 4.340 0.000 0.000 0.235 139 R C 1.874 178.034 176.300 -0.234 0.000 1.127 139 R CA 2.567 58.463 56.100 -0.340 0.000 0.968 139 R CB -0.937 29.321 30.300 -0.070 0.000 0.861 139 R HN 0.711 nan 8.270 nan 0.000 0.440 140 T N -1.643 112.818 114.554 -0.154 0.000 2.833 140 T HA -0.108 4.243 4.350 0.000 0.000 0.269 140 T C 1.216 175.843 174.700 -0.123 0.000 1.054 140 T CA 1.492 63.534 62.100 -0.097 0.000 1.135 140 T CB -0.321 68.530 68.868 -0.028 0.000 0.869 140 T HN 0.258 nan 8.240 nan 0.000 0.466 141 D N 0.262 120.513 120.400 -0.249 0.000 2.162 141 D HA 0.045 4.685 4.640 0.000 0.000 0.203 141 D C 1.668 177.750 176.300 -0.363 0.000 0.967 141 D CA 0.533 54.364 54.000 -0.281 0.000 0.840 141 D CB -0.372 40.095 40.800 -0.554 0.000 0.972 141 D HN 0.351 nan 8.370 nan 0.000 0.482 142 F N 2.518 121.991 119.950 -0.795 0.000 2.186 142 F HA -0.128 4.399 4.527 0.000 0.000 0.299 142 F C 1.705 177.369 175.800 -0.226 0.000 1.090 142 F CA 1.023 58.722 58.000 -0.502 0.000 1.307 142 F CB -0.204 38.408 39.000 -0.646 0.000 1.019 142 F HN -0.230 nan 8.300 nan 0.000 0.489 143 D N -0.066 120.177 120.400 -0.262 0.000 2.097 143 D HA -0.230 4.410 4.640 0.000 0.000 0.195 143 D C 2.254 178.450 176.300 -0.173 0.000 0.989 143 D CA 1.460 55.298 54.000 -0.269 0.000 0.827 143 D CB -0.568 40.133 40.800 -0.165 0.000 0.966 143 D HN 0.433 nan 8.370 nan 0.000 0.456 144 Q N 0.387 120.132 119.800 -0.092 0.000 2.096 144 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 144 Q C 2.077 178.078 176.000 0.002 0.000 0.982 144 Q CA 1.271 57.057 55.803 -0.027 0.000 0.850 144 Q CB 0.093 28.847 28.738 0.027 0.000 0.901 144 Q HN 0.085 nan 8.270 nan 0.000 0.422 145 V N 0.477 120.417 119.914 0.044 0.000 2.379 145 V HA -0.217 3.903 4.120 0.000 0.000 0.245 145 V C 2.411 178.515 176.094 0.017 0.000 1.044 145 V CA 1.902 64.266 62.300 0.106 0.000 1.036 145 V CB -0.551 31.430 31.823 0.265 0.000 0.664 145 V HN 0.340 nan 8.190 nan 0.000 0.453 146 R N 0.441 120.873 120.500 -0.112 0.000 2.080 146 R HA -0.203 4.137 4.340 0.000 0.000 0.236 146 R C 2.722 178.962 176.300 -0.100 0.000 1.137 146 R CA 1.996 57.988 56.100 -0.180 0.000 0.943 146 R CB -0.616 29.433 30.300 -0.418 0.000 0.846 146 R HN 0.627 nan 8.270 nan 0.000 0.431 147 S N 0.457 116.096 115.700 -0.102 0.000 2.383 147 S HA -0.161 4.309 4.470 0.000 0.000 0.229 147 S C 1.971 176.552 174.600 -0.032 0.000 1.030 147 S CA 1.199 59.361 58.200 -0.064 0.000 1.002 147 S CB -0.262 62.901 63.200 -0.062 0.000 0.829 147 S HN 0.322 nan 8.310 nan 0.000 0.467 148 L N -0.232 120.982 121.223 -0.016 0.000 2.179 148 L HA 0.250 4.590 4.340 0.000 0.000 0.208 148 L C 1.554 178.431 176.870 0.012 0.000 1.096 148 L CA 0.814 55.655 54.840 0.002 0.000 0.779 148 L CB -0.075 41.994 42.059 0.017 0.000 0.922 148 L HN 0.383 nan 8.230 nan 0.000 0.443 149 M N -1.931 117.680 119.600 0.017 0.000 2.747 149 M HA 0.129 4.609 4.480 0.000 0.000 0.402 149 M C 0.881 177.196 176.300 0.025 0.000 1.238 149 M CA 0.233 55.550 55.300 0.028 0.000 0.877 149 M CB 0.756 33.384 32.600 0.047 0.000 1.424 149 M HN 0.108 nan 8.290 nan 0.000 0.511 150 E N 1.227 121.431 120.200 0.006 0.000 2.112 150 E HA -0.083 4.267 4.350 0.000 0.000 0.190 150 E C 0.806 177.416 176.600 0.017 0.000 0.979 150 E CA 1.098 57.500 56.400 0.004 0.000 0.814 150 E CB 0.305 29.991 29.700 -0.024 0.000 0.762 150 E HN 0.660 nan 8.360 nan 0.000 0.460 151 N N -0.030 118.678 118.700 0.013 0.000 2.336 151 N HA -0.032 4.708 4.740 0.000 0.000 0.189 151 N C 0.413 175.939 175.510 0.026 0.000 1.113 151 N CA -0.021 53.040 53.050 0.017 0.000 0.858 151 N CB 0.460 38.952 38.487 0.009 0.000 0.970 151 N HN -0.175 nan 8.380 nan 0.000 0.471 152 S N 0.362 116.080 115.700 0.031 0.000 2.552 152 S HA -0.038 4.432 4.470 0.000 0.000 0.289 152 S C 0.517 175.146 174.600 0.048 0.000 1.304 152 S CA -0.201 58.022 58.200 0.038 0.000 1.063 152 S CB 0.391 63.616 63.200 0.042 0.000 0.848 152 S HN 0.160 nan 8.310 nan 0.000 0.499 153 D N 3.016 123.443 120.400 0.045 0.000 2.367 153 D HA 0.071 4.711 4.640 0.000 0.000 0.207 153 D C 0.250 176.587 176.300 0.062 0.000 1.034 153 D CA 0.187 54.217 54.000 0.050 0.000 0.861 153 D CB 0.216 41.039 40.800 0.038 0.000 0.943 153 D HN 0.551 nan 8.370 nan 0.000 0.515 154 R N 0.832 121.369 120.500 0.061 0.000 2.458 154 R HA -0.006 4.334 4.340 0.000 0.000 0.303 154 R C 1.357 177.716 176.300 0.099 0.000 1.013 154 R CA -0.263 55.878 56.100 0.068 0.000 1.026 154 R CB 0.662 30.995 30.300 0.055 0.000 0.948 154 R HN 0.084 nan 8.270 nan 0.000 0.417 155 C N 3.442 122.813 119.300 0.117 0.000 2.403 155 C HA -0.154 4.306 4.460 0.000 0.000 0.277 155 C C 2.716 177.831 174.990 0.208 0.000 1.248 155 C CA 1.381 60.512 59.018 0.188 0.000 1.762 155 C CB -0.534 27.316 27.740 0.184 0.000 2.014 155 C HN 0.811 nan 8.230 nan 0.000 0.486 156 Q N -0.374 119.500 119.800 0.122 0.000 2.172 156 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 156 Q C 1.350 177.369 176.000 0.032 0.000 0.964 156 Q CA 1.678 57.517 55.803 0.060 0.000 0.855 156 Q CB -0.759 27.999 28.738 0.033 0.000 0.918 156 Q HN 0.581 nan 8.270 nan 0.000 0.444 157 D N 1.370 121.806 120.400 0.059 0.000 2.123 157 D HA 0.013 4.653 4.640 0.000 0.000 0.200 157 D C 2.175 178.521 176.300 0.076 0.000 0.976 157 D CA 0.766 54.798 54.000 0.054 0.000 0.831 157 D CB -0.098 40.738 40.800 0.059 0.000 0.974 157 D HN 0.281 nan 8.370 nan 0.000 0.469 158 I N 0.656 121.302 120.570 0.126 0.000 2.226 158 I HA -0.222 3.948 4.170 0.000 0.000 0.245 158 I C 2.627 178.851 176.117 0.179 0.000 1.100 158 I CA 0.862 62.276 61.300 0.189 0.000 1.374 158 I CB -0.119 38.043 38.000 0.270 0.000 1.057 158 I HN -0.078 nan 8.210 nan 0.000 0.413 159 R N 0.998 121.536 120.500 0.063 0.000 2.073 159 R HA -0.139 4.201 4.340 0.000 0.000 0.229 159 R C 2.041 178.204 176.300 -0.227 0.000 1.120 159 R CA 1.534 57.402 56.100 -0.386 0.000 0.967 159 R CB -0.117 29.704 30.300 -0.799 0.000 0.862 159 R HN 0.329 nan 8.270 nan 0.000 0.436 160 N N 0.965 119.584 118.700 -0.135 0.000 2.188 160 N HA -0.151 4.589 4.740 0.000 0.000 0.184 160 N C 1.774 177.284 175.510 0.001 0.000 1.018 160 N CA 0.821 53.806 53.050 -0.108 0.000 0.858 160 N CB -0.213 38.220 38.487 -0.090 0.000 0.989 160 N HN 0.248 nan 8.380 nan 0.000 0.426 161 L N 0.435 121.691 121.223 0.056 0.000 2.056 161 L HA -0.076 4.264 4.340 0.000 0.000 0.207 161 L C 2.155 179.121 176.870 0.161 0.000 1.078 161 L CA 0.952 55.870 54.840 0.129 0.000 0.749 161 L CB -0.370 41.768 42.059 0.132 0.000 0.901 161 L HN 0.121 nan 8.230 nan 0.000 0.433 162 A N -0.194 122.722 122.820 0.159 0.000 1.883 162 A HA -0.315 4.005 4.320 0.000 0.000 0.217 162 A C 2.107 179.820 177.584 0.215 0.000 1.186 162 A CA 1.868 54.039 52.037 0.222 0.000 0.624 162 A CB -0.943 18.214 19.000 0.262 0.000 0.822 162 A HN 0.470 nan 8.150 nan 0.000 0.444 163 F N 0.704 120.612 119.950 -0.070 0.000 2.075 163 F HA -0.158 4.369 4.527 0.000 0.000 0.297 163 F C 1.944 177.547 175.800 -0.329 0.000 1.113 163 F CA 1.882 59.649 58.000 -0.387 0.000 1.218 163 F CB -0.394 38.142 39.000 -0.773 0.000 0.984 163 F HN 0.139 nan 8.300 nan 0.000 0.472 164 L N 0.056 121.093 121.223 -0.310 0.000 2.129 164 L HA -0.198 4.142 4.340 0.000 0.000 0.212 164 L C 2.731 179.312 176.870 -0.482 0.000 1.087 164 L CA 1.323 55.852 54.840 -0.517 0.000 0.757 164 L CB -1.660 40.248 42.059 -0.252 0.000 0.896 164 L HN 0.418 nan 8.230 nan 0.000 0.434 165 G N 0.194 108.872 108.800 -0.202 0.000 2.414 165 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 165 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 165 G C 1.593 176.398 174.900 -0.159 0.000 1.188 165 G CA 0.488 45.499 45.100 -0.149 0.000 0.783 165 G HN 0.246 nan 8.290 nan 0.000 0.537 166 I N 1.416 121.913 120.570 -0.121 0.000 2.286 166 I HA -0.190 3.980 4.170 0.000 0.000 0.248 166 I C 3.259 179.243 176.117 -0.222 0.000 1.115 166 I CA 0.908 62.147 61.300 -0.103 0.000 1.392 166 I CB -0.083 37.915 38.000 -0.002 0.000 1.065 166 I HN 0.256 nan 8.210 nan 0.000 0.418 167 A N 0.123 122.682 122.820 -0.436 0.000 1.865 167 A HA -0.310 4.010 4.320 0.000 0.000 0.217 167 A C 2.279 179.739 177.584 -0.208 0.000 1.191 167 A CA 1.851 53.640 52.037 -0.413 0.000 0.623 167 A CB -1.138 17.465 19.000 -0.661 0.000 0.826 167 A HN 0.523 nan 8.150 nan 0.000 0.444 168 Y N 0.641 120.744 120.300 -0.328 0.000 2.200 168 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 168 Y C 2.254 178.052 175.900 -0.170 0.000 1.137 168 Y CA 1.943 59.902 58.100 -0.234 0.000 1.163 168 Y CB -0.455 37.775 38.460 -0.383 0.000 0.988 168 Y HN 0.488 nan 8.280 nan 0.000 0.518 169 N N -1.265 117.358 118.700 -0.129 0.000 2.142 169 N HA -0.177 4.563 4.740 0.000 0.000 0.186 169 N C 1.577 176.999 175.510 -0.147 0.000 1.023 169 N CA 1.765 54.749 53.050 -0.109 0.000 0.852 169 N CB -0.104 38.387 38.487 0.006 0.000 0.998 169 N HN 0.507 nan 8.380 nan 0.000 0.424 170 T N -2.055 112.416 114.554 -0.138 0.000 3.037 170 T HA 0.151 4.501 4.350 0.000 0.000 0.251 170 T C 1.123 175.728 174.700 -0.159 0.000 1.079 170 T CA 0.039 62.065 62.100 -0.125 0.000 1.067 170 T CB 0.157 68.971 68.868 -0.089 0.000 0.948 170 T HN 0.199 nan 8.240 nan 0.000 0.496 171 L N -0.526 120.585 121.223 -0.187 0.000 4.625 171 L HA -0.134 4.206 4.340 0.000 0.000 0.428 171 L C 0.319 177.071 176.870 -0.198 0.000 1.129 171 L CA 0.359 55.081 54.840 -0.195 0.000 0.978 171 L CB -1.770 40.163 42.059 -0.210 0.000 2.043 171 L HN 0.444 nan 8.230 nan 0.000 0.847 172 L N -0.040 121.090 121.223 -0.155 0.000 2.452 172 L HA 0.112 4.452 4.340 0.000 0.000 0.267 172 L C 1.134 177.960 176.870 -0.073 0.000 1.188 172 L CA 0.011 54.780 54.840 -0.120 0.000 0.821 172 L CB 0.491 42.505 42.059 -0.075 0.000 1.102 172 L HN 0.006 nan 8.230 nan 0.000 0.470 173 K N 1.253 121.634 120.400 -0.032 0.000 2.120 173 K HA 0.143 4.463 4.320 0.000 0.000 0.245 173 K C 1.264 177.924 176.600 0.101 0.000 1.024 173 K CA -0.251 56.078 56.287 0.071 0.000 0.906 173 K CB 0.711 33.277 32.500 0.111 0.000 1.051 173 K HN 0.506 nan 8.250 nan 0.000 0.491 174 I N -1.212 119.450 120.570 0.153 0.000 2.226 174 I HA -0.210 3.961 4.170 0.000 0.000 0.245 174 I C 1.862 178.048 176.117 0.115 0.000 1.100 174 I CA 1.643 63.044 61.300 0.169 0.000 1.374 174 I CB -0.542 37.559 38.000 0.169 0.000 1.057 174 I HN 0.527 nan 8.210 nan 0.000 0.413 175 A N 1.196 124.069 122.820 0.088 0.000 2.019 175 A HA -0.178 4.142 4.320 0.000 0.000 0.219 175 A C 2.185 179.813 177.584 0.075 0.000 1.164 175 A CA 1.827 53.908 52.037 0.073 0.000 0.644 175 A CB -0.651 18.396 19.000 0.078 0.000 0.805 175 A HN 0.654 nan 8.150 nan 0.000 0.449 176 E N -0.565 119.680 120.200 0.074 0.000 2.158 176 E HA -0.004 4.346 4.350 0.000 0.000 0.191 176 E C 1.657 178.318 176.600 0.102 0.000 0.982 176 E CA 0.823 57.263 56.400 0.067 0.000 0.823 176 E CB -0.155 29.561 29.700 0.028 0.000 0.766 176 E HN 0.693 nan 8.360 nan 0.000 0.468 177 I N 1.071 121.716 120.570 0.125 0.000 2.617 177 I HA -0.144 4.027 4.170 0.000 0.000 0.256 177 I C 2.365 178.635 176.117 0.256 0.000 1.167 177 I CA 0.525 61.945 61.300 0.200 0.000 1.469 177 I CB -0.057 38.063 38.000 0.201 0.000 1.098 177 I HN 0.057 nan 8.210 nan 0.000 0.436 178 A N 0.872 123.786 122.820 0.157 0.000 2.015 178 A HA -0.120 4.200 4.320 0.000 0.000 0.219 178 A C 2.298 179.916 177.584 0.055 0.000 1.163 178 A CA 1.166 53.253 52.037 0.083 0.000 0.646 178 A CB -0.404 18.592 19.000 -0.006 0.000 0.806 178 A HN 0.345 nan 8.150 nan 0.000 0.448 179 R N -0.630 119.952 120.500 0.136 0.000 2.246 179 R HA 0.229 4.570 4.340 0.000 0.000 0.199 179 R C -0.167 176.355 176.300 0.371 0.000 0.984 179 R CA -0.071 56.173 56.100 0.241 0.000 1.015 179 R CB -0.184 30.224 30.300 0.180 0.000 0.930 179 R HN 0.446 nan 8.270 nan 0.000 0.475 180 I N 3.890 124.639 120.570 0.298 0.000 2.742 180 I HA -0.104 4.066 4.170 0.000 0.000 0.287 180 I C 0.696 176.978 176.117 0.275 0.000 1.186 180 I CA 0.599 62.048 61.300 0.248 0.000 1.417 180 I CB 0.101 38.230 38.000 0.215 0.000 1.377 180 I HN 0.073 nan 8.210 nan 0.000 0.556 181 R N 5.085 125.673 120.500 0.147 0.000 2.691 181 R HA 0.454 4.794 4.340 0.000 0.000 0.259 181 R C 0.797 177.108 176.300 0.018 0.000 1.048 181 R CA -0.929 55.187 56.100 0.027 0.000 1.086 181 R CB 0.570 30.789 30.300 -0.134 0.000 1.166 181 R HN 0.290 nan 8.270 nan 0.000 0.526 182 V N 1.250 121.154 119.914 -0.017 0.000 2.343 182 V HA -0.292 3.828 4.120 0.000 0.000 0.247 182 V C 1.972 178.058 176.094 -0.013 0.000 1.051 182 V CA 2.355 64.644 62.300 -0.018 0.000 1.036 182 V CB -0.911 30.889 31.823 -0.038 0.000 0.654 182 V HN 0.787 nan 8.190 nan 0.000 0.451 183 K N 0.532 120.918 120.400 -0.023 0.000 2.585 183 K HA -0.112 4.208 4.320 0.000 0.000 0.194 183 K C 0.835 177.439 176.600 0.006 0.000 1.037 183 K CA 1.494 57.771 56.287 -0.017 0.000 0.964 183 K CB -0.315 32.167 32.500 -0.030 0.000 0.787 183 K HN 0.371 nan 8.250 nan 0.000 0.488 184 D N 0.659 121.077 120.400 0.031 0.000 2.349 184 D HA 0.103 4.743 4.640 0.000 0.000 0.214 184 D C 0.103 176.446 176.300 0.072 0.000 1.063 184 D CA 0.156 54.202 54.000 0.075 0.000 0.847 184 D CB 0.242 41.107 40.800 0.107 0.000 0.933 184 D HN 0.268 nan 8.370 nan 0.000 0.513 185 I N 1.030 121.625 120.570 0.041 0.000 2.359 185 I HA 0.333 4.503 4.170 0.000 0.000 0.294 185 I C 0.681 176.813 176.117 0.025 0.000 0.987 185 I CA -0.470 60.852 61.300 0.037 0.000 1.225 185 I CB 1.481 39.496 38.000 0.025 0.000 1.366 185 I HN -0.175 nan 8.210 nan 0.000 0.466 186 S N 6.796 122.514 115.700 0.029 0.000 2.911 186 S HA 0.702 5.172 4.470 0.000 0.000 0.319 186 S C -0.564 174.048 174.600 0.021 0.000 1.154 186 S CA -1.057 57.155 58.200 0.019 0.000 0.857 186 S CB 2.676 65.887 63.200 0.019 0.000 1.279 186 S HN 0.544 nan 8.310 nan 0.000 0.593 187 R N 0.341 120.851 120.500 0.016 0.000 2.599 187 R HA 0.585 4.925 4.340 0.000 0.000 0.295 187 R C 0.279 176.589 176.300 0.017 0.000 0.963 187 R CA -0.400 55.710 56.100 0.017 0.000 0.883 187 R CB 1.022 31.329 30.300 0.012 0.000 1.171 187 R HN 0.916 nan 8.270 nan 0.000 0.450 188 T N -0.807 113.758 114.554 0.019 0.000 3.038 188 T HA 0.057 4.407 4.350 0.000 0.000 0.244 188 T C -0.245 174.465 174.700 0.016 0.000 1.016 188 T CA 0.610 62.721 62.100 0.018 0.000 1.098 188 T CB 0.329 69.209 68.868 0.021 0.000 0.954 188 T HN 0.646 nan 8.240 nan 0.000 0.469 189 D N -1.496 118.915 120.400 0.017 0.000 2.751 189 D HA 0.274 4.914 4.640 0.000 0.000 0.236 189 D C 0.566 176.876 176.300 0.017 0.000 1.196 189 D CA 0.572 54.581 54.000 0.015 0.000 0.741 189 D CB 0.618 41.428 40.800 0.015 0.000 1.474 189 D HN 0.447 nan 8.370 nan 0.000 0.452 190 G N 1.062 109.871 108.800 0.015 0.000 2.269 190 G HA2 0.020 3.980 3.960 0.000 0.000 0.277 190 G HA3 0.020 3.980 3.960 0.000 0.000 0.277 190 G C 1.209 176.119 174.900 0.018 0.000 1.008 190 G CA 1.522 46.631 45.100 0.016 0.000 0.774 190 G HN 1.772 nan 8.290 nan 0.000 0.511 191 G N -1.855 106.955 108.800 0.017 0.000 2.143 191 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 191 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 191 G C 0.501 175.416 174.900 0.024 0.000 0.981 191 G CA 0.975 46.086 45.100 0.019 0.000 0.665 191 G HN 0.920 nan 8.290 nan 0.000 0.528 192 R N -0.795 119.721 120.500 0.026 0.000 2.637 192 R HA 0.640 4.980 4.340 0.000 0.000 0.269 192 R C 0.814 177.133 176.300 0.032 0.000 1.089 192 R CA -0.237 55.883 56.100 0.032 0.000 1.177 192 R CB 0.430 30.750 30.300 0.032 0.000 1.091 192 R HN 0.351 nan 8.270 nan 0.000 0.540 193 M N 1.420 121.043 119.600 0.038 0.000 2.444 193 M HA 0.339 4.819 4.480 0.000 0.000 0.319 193 M C -1.233 175.088 176.300 0.036 0.000 1.183 193 M CA -0.818 54.505 55.300 0.037 0.000 1.032 193 M CB 1.233 33.859 32.600 0.044 0.000 1.569 193 M HN 0.205 nan 8.290 nan 0.000 0.468 194 L N 3.216 124.461 121.223 0.037 0.000 2.406 194 L HA 0.555 4.895 4.340 0.000 0.000 0.272 194 L C -1.473 175.428 176.870 0.052 0.000 0.980 194 L CA -0.065 54.800 54.840 0.041 0.000 0.831 194 L CB 1.746 43.830 42.059 0.040 0.000 1.253 194 L HN 0.549 nan 8.230 nan 0.000 0.406 195 I N 4.355 124.955 120.570 0.050 0.000 2.371 195 I HA 0.236 4.406 4.170 0.000 0.000 0.282 195 I C -0.035 176.117 176.117 0.059 0.000 1.031 195 I CA -0.489 60.846 61.300 0.058 0.000 1.180 195 I CB 0.811 38.837 38.000 0.044 0.000 1.336 195 I HN 0.516 nan 8.210 nan 0.000 0.467 196 H N 7.522 126.602 119.070 0.017 0.000 3.232 196 H HA 0.227 4.783 4.556 0.000 0.000 0.254 196 H C -0.514 174.827 175.328 0.020 0.000 1.213 196 H CA 0.093 56.149 56.048 0.013 0.000 1.503 196 H CB 0.594 30.362 29.762 0.010 0.000 1.563 196 H HN 0.445 nan 8.280 nan 0.000 0.490 197 I N 3.021 123.397 120.570 -0.322 0.000 3.210 197 I HA 0.360 4.530 4.170 0.000 0.000 0.316 197 I C 0.596 176.513 176.117 -0.334 0.000 1.067 197 I CA -0.326 60.835 61.300 -0.232 0.000 1.047 197 I CB 1.806 39.739 38.000 -0.112 0.000 1.352 197 I HN 0.734 nan 8.210 nan 0.000 0.565 198 G N 1.919 110.620 108.800 -0.166 0.000 2.782 198 G HA2 0.514 4.474 3.960 0.000 0.000 0.280 198 G HA3 0.514 4.474 3.960 0.000 0.000 0.280 198 G C -0.299 174.557 174.900 -0.074 0.000 1.526 198 G CA -0.504 44.522 45.100 -0.123 0.000 1.083 198 G HN 0.655 nan 8.290 nan 0.000 0.552 199 R N 0.419 120.870 120.500 -0.081 0.000 2.543 199 R HA 0.267 4.607 4.340 0.000 0.000 0.323 199 R C 0.145 176.409 176.300 -0.061 0.000 1.002 199 R CA -0.289 55.766 56.100 -0.075 0.000 1.106 199 R CB 0.499 30.733 30.300 -0.110 0.000 1.280 199 R HN 0.378 nan 8.270 nan 0.000 0.549 200 T N 0.146 114.674 114.554 -0.043 0.000 2.807 200 T HA 0.334 4.684 4.350 0.000 0.000 0.279 200 T C 0.022 174.715 174.700 -0.011 0.000 0.993 200 T CA -1.095 60.988 62.100 -0.029 0.000 0.970 200 T CB 1.969 70.821 68.868 -0.026 0.000 0.950 200 T HN 0.229 nan 8.240 nan 0.000 0.441 201 K N 0.027 120.424 120.400 -0.005 0.000 2.618 201 K HA 0.326 4.646 4.320 0.000 0.000 0.207 201 K C 0.102 176.704 176.600 0.004 0.000 1.058 201 K CA -0.529 55.760 56.287 0.004 0.000 1.086 201 K CB 0.136 32.643 32.500 0.012 0.000 0.827 201 K HN 0.653 nan 8.250 nan 0.000 0.481 202 T N -2.479 112.075 114.554 0.001 0.000 2.924 202 T HA 0.310 4.660 4.350 0.000 0.000 0.291 202 T C 0.556 175.256 174.700 0.001 0.000 1.045 202 T CA -1.046 61.055 62.100 0.001 0.000 1.015 202 T CB 1.587 70.456 68.868 0.001 0.000 1.103 202 T HN 0.087 nan 8.240 nan 0.000 0.496 203 L N 2.033 123.256 121.223 -0.000 0.000 2.056 203 L HA 0.220 4.560 4.340 0.000 0.000 0.207 203 L C 0.853 177.724 176.870 0.002 0.000 1.078 203 L CA 1.450 56.291 54.840 0.001 0.000 0.749 203 L CB 0.004 42.062 42.059 -0.002 0.000 0.901 203 L HN 0.640 nan 8.230 nan 0.000 0.433 204 V N 1.709 121.624 119.914 0.001 0.000 2.221 204 V HA 0.417 4.537 4.120 0.000 0.000 0.258 204 V C -0.012 176.083 176.094 0.002 0.000 1.179 204 V CA 0.394 62.696 62.300 0.002 0.000 1.022 204 V CB -1.054 30.770 31.823 0.002 0.000 1.228 204 V HN 0.575 nan 8.190 nan 0.000 0.487 205 S N 1.656 117.357 115.700 0.002 0.000 2.703 205 S HA 0.454 4.924 4.470 0.000 0.000 0.273 205 S C -0.520 174.080 174.600 0.001 0.000 1.178 205 S CA -0.670 57.530 58.200 -0.001 0.000 0.838 205 S CB 1.852 65.050 63.200 -0.004 0.000 1.178 205 S HN 0.316 nan 8.310 nan 0.000 0.494 206 T N 0.688 115.240 114.554 -0.003 0.000 2.856 206 T HA 0.586 4.936 4.350 0.000 0.000 0.292 206 T C 1.590 176.292 174.700 0.004 0.000 0.980 206 T CA 0.138 62.239 62.100 0.001 0.000 1.091 206 T CB 0.533 69.399 68.868 -0.003 0.000 0.936 206 T HN 1.104 nan 8.240 nan 0.000 0.503 207 A N 4.196 127.028 122.820 0.020 0.000 1.869 207 A HA 0.293 4.613 4.320 0.000 0.000 0.218 207 A C 1.234 178.834 177.584 0.025 0.000 1.203 207 A CA 1.659 53.718 52.037 0.037 0.000 0.638 207 A CB -1.032 18.006 19.000 0.064 0.000 0.831 207 A HN 1.107 nan 8.150 nan 0.000 0.450 208 G N -3.889 104.925 108.800 0.024 0.000 2.660 208 G HA2 0.523 4.484 3.960 0.000 0.000 0.290 208 G HA3 0.523 4.484 3.960 0.000 0.000 0.290 208 G C -1.252 173.600 174.900 -0.080 0.000 1.432 208 G CA 0.093 45.139 45.100 -0.090 0.000 0.807 208 G HN 0.603 nan 8.290 nan 0.000 0.485 209 V N -0.450 119.367 119.914 -0.161 0.000 3.158 209 V HA 0.693 4.813 4.120 0.000 0.000 0.315 209 V C -0.743 175.300 176.094 -0.086 0.000 1.148 209 V CA -0.993 61.256 62.300 -0.086 0.000 1.042 209 V CB 2.175 33.947 31.823 -0.085 0.000 1.101 209 V HN 0.667 nan 8.190 nan 0.000 0.448 210 E N 1.701 121.889 120.200 -0.021 0.000 2.182 210 E HA 0.378 4.728 4.350 0.000 0.000 0.258 210 E C -1.219 175.377 176.600 -0.006 0.000 0.879 210 E CA -0.775 55.631 56.400 0.010 0.000 0.754 210 E CB 1.928 31.659 29.700 0.052 0.000 1.162 210 E HN 0.362 nan 8.360 nan 0.000 0.419 211 K N 1.323 121.715 120.400 -0.013 0.000 2.227 211 K HA 0.527 4.847 4.320 0.000 0.000 0.280 211 K C -0.385 176.217 176.600 0.004 0.000 1.041 211 K CA -0.478 55.799 56.287 -0.016 0.000 0.905 211 K CB 1.711 34.194 32.500 -0.030 0.000 1.068 211 K HN 0.485 nan 8.250 nan 0.000 0.470 212 A N 4.564 127.387 122.820 0.005 0.000 2.312 212 A HA 0.647 4.967 4.320 0.000 0.000 0.326 212 A C -0.389 177.208 177.584 0.022 0.000 1.172 212 A CA -0.745 51.302 52.037 0.018 0.000 0.821 212 A CB 0.489 19.500 19.000 0.018 0.000 1.166 212 A HN 0.646 nan 8.150 nan 0.000 0.493 213 L N 2.226 123.471 121.223 0.036 0.000 2.325 213 L HA 0.456 4.796 4.340 0.000 0.000 0.278 213 L C 1.099 178.004 176.870 0.059 0.000 1.023 213 L CA -0.693 54.177 54.840 0.051 0.000 0.811 213 L CB 1.719 43.816 42.059 0.064 0.000 1.249 213 L HN 0.916 nan 8.230 nan 0.000 0.431 214 S N 2.143 117.888 115.700 0.075 0.000 2.572 214 S HA 0.066 4.536 4.470 0.000 0.000 0.262 214 S C 1.147 175.791 174.600 0.074 0.000 1.375 214 S CA -0.306 57.941 58.200 0.078 0.000 0.996 214 S CB 0.495 63.758 63.200 0.105 0.000 0.892 214 S HN 0.599 nan 8.310 nan 0.000 0.562 215 L N 1.672 122.932 121.223 0.062 0.000 2.083 215 L HA 0.027 4.368 4.340 0.000 0.000 0.209 215 L C 2.862 179.769 176.870 0.062 0.000 1.083 215 L CA 1.449 56.321 54.840 0.053 0.000 0.752 215 L CB -1.368 40.715 42.059 0.041 0.000 0.899 215 L HN 0.998 nan 8.230 nan 0.000 0.433 216 G N -0.324 108.518 108.800 0.070 0.000 2.453 216 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 216 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 216 G C 1.561 176.524 174.900 0.104 0.000 1.201 216 G CA 0.892 46.035 45.100 0.072 0.000 0.784 216 G HN 0.162 nan 8.290 nan 0.000 0.545 217 V N 1.133 121.135 119.914 0.147 0.000 2.469 217 V HA -0.201 3.919 4.120 0.000 0.000 0.251 217 V C 3.145 179.319 176.094 0.134 0.000 1.064 217 V CA 2.312 64.718 62.300 0.176 0.000 1.066 217 V CB -0.891 31.041 31.823 0.182 0.000 0.667 217 V HN 0.402 nan 8.190 nan 0.000 0.461 218 T N -0.562 114.053 114.554 0.103 0.000 2.788 218 T HA -0.187 4.163 4.350 0.000 0.000 0.268 218 T C 1.898 176.649 174.700 0.085 0.000 1.044 218 T CA 1.329 63.481 62.100 0.085 0.000 1.139 218 T CB -0.194 68.713 68.868 0.064 0.000 0.867 218 T HN 0.504 nan 8.240 nan 0.000 0.454 219 K N 0.645 121.093 120.400 0.080 0.000 2.211 219 K HA 0.104 4.424 4.320 0.000 0.000 0.203 219 K C 2.155 178.813 176.600 0.096 0.000 1.050 219 K CA 0.714 57.044 56.287 0.073 0.000 0.945 219 K CB -0.208 32.326 32.500 0.057 0.000 0.732 219 K HN 0.317 nan 8.250 nan 0.000 0.451 220 L N 0.424 121.719 121.223 0.121 0.000 2.072 220 L HA -0.150 4.190 4.340 0.000 0.000 0.205 220 L C 2.225 179.216 176.870 0.201 0.000 1.079 220 L CA 0.898 55.831 54.840 0.155 0.000 0.752 220 L CB -0.350 41.816 42.059 0.177 0.000 0.906 220 L HN -0.027 nan 8.230 nan 0.000 0.436 221 V N -0.467 119.560 119.914 0.189 0.000 2.548 221 V HA -0.191 3.929 4.120 0.000 0.000 0.249 221 V C 2.250 178.456 176.094 0.188 0.000 1.055 221 V CA 1.348 63.782 62.300 0.224 0.000 1.065 221 V CB -0.453 31.465 31.823 0.159 0.000 0.681 221 V HN 0.430 nan 8.190 nan 0.000 0.462 222 E N 0.559 120.831 120.200 0.119 0.000 2.051 222 E HA -0.263 4.087 4.350 0.000 0.000 0.192 222 E C 2.365 179.003 176.600 0.063 0.000 0.991 222 E CA 1.443 57.882 56.400 0.066 0.000 0.799 222 E CB -0.220 29.509 29.700 0.048 0.000 0.748 222 E HN 0.480 nan 8.360 nan 0.000 0.449 223 R N 0.865 121.426 120.500 0.102 0.000 2.193 223 R HA -0.157 4.183 4.340 0.000 0.000 0.229 223 R C 2.023 178.412 176.300 0.149 0.000 1.110 223 R CA 1.300 57.461 56.100 0.101 0.000 0.988 223 R CB -0.363 30.005 30.300 0.113 0.000 0.871 223 R HN 0.457 nan 8.270 nan 0.000 0.458 224 W N 0.569 121.890 121.300 0.036 0.000 2.480 224 W HA -0.060 4.600 4.660 0.000 0.000 0.299 224 W C 1.224 177.748 176.519 0.009 0.000 1.187 224 W CA 0.671 58.040 57.345 0.039 0.000 1.347 224 W CB -0.173 29.325 29.460 0.064 0.000 1.121 224 W HN 0.065 nan 8.180 nan 0.000 0.533 225 I N 2.214 122.507 120.570 -0.461 0.000 2.454 225 I HA -0.327 3.843 4.170 0.000 0.000 0.254 225 I C 2.839 178.715 176.117 -0.402 0.000 1.156 225 I CA 1.831 62.786 61.300 -0.574 0.000 1.433 225 I CB -0.540 37.312 38.000 -0.247 0.000 1.082 225 I HN 0.046 nan 8.210 nan 0.000 0.432 226 S N 0.206 115.760 115.700 -0.243 0.000 2.388 226 S HA -0.037 4.433 4.470 0.000 0.000 0.223 226 S C 1.887 176.383 174.600 -0.174 0.000 1.034 226 S CA 0.714 58.818 58.200 -0.160 0.000 0.963 226 S CB -0.418 62.737 63.200 -0.076 0.000 0.827 226 S HN 0.205 nan 8.310 nan 0.000 0.481 227 V N 2.628 122.437 119.914 -0.175 0.000 3.217 227 V HA 0.016 4.136 4.120 0.000 0.000 0.264 227 V C 2.761 178.710 176.094 -0.241 0.000 1.135 227 V CA 1.442 63.668 62.300 -0.123 0.000 1.142 227 V CB -0.357 31.469 31.823 0.006 0.000 0.754 227 V HN 0.822 nan 8.190 nan 0.000 0.484 228 S N -0.505 114.877 115.700 -0.531 0.000 2.517 228 S HA 0.319 4.789 4.470 0.000 0.000 0.228 228 S C 1.712 176.077 174.600 -0.392 0.000 1.060 228 S CA 0.848 58.645 58.200 -0.672 0.000 0.937 228 S CB 0.543 62.739 63.200 -1.673 0.000 0.840 228 S HN 1.126 nan 8.310 nan 0.000 0.546 229 G N 0.956 109.531 108.800 -0.376 0.000 2.132 229 G HA2 -0.260 3.700 3.960 0.000 0.000 0.228 229 G HA3 -0.260 3.700 3.960 0.000 0.000 0.228 229 G C 0.742 175.527 174.900 -0.191 0.000 1.000 229 G CA 0.508 45.475 45.100 -0.222 0.000 0.693 229 G HN 1.408 nan 8.290 nan 0.000 0.515 230 V N -2.626 117.134 119.914 -0.257 0.000 2.809 230 V HA 0.332 4.452 4.120 0.000 0.000 0.256 230 V C 2.703 178.733 176.094 -0.106 0.000 1.080 230 V CA 2.126 64.341 62.300 -0.142 0.000 1.102 230 V CB -0.648 31.107 31.823 -0.113 0.000 0.705 230 V HN 1.377 nan 8.190 nan 0.000 0.475 231 A N 0.119 122.859 122.820 -0.134 0.000 2.209 231 A HA -0.076 4.244 4.320 0.000 0.000 0.212 231 A C 1.615 179.155 177.584 -0.074 0.000 1.158 231 A CA 1.169 53.149 52.037 -0.095 0.000 0.742 231 A CB -0.688 18.252 19.000 -0.100 0.000 0.790 231 A HN 0.499 nan 8.150 nan 0.000 0.472 232 D N 0.225 120.580 120.400 -0.075 0.000 2.392 232 D HA 0.037 4.677 4.640 0.000 0.000 0.228 232 D C -0.362 175.910 176.300 -0.046 0.000 1.003 232 D CA 0.980 54.946 54.000 -0.057 0.000 0.917 232 D CB 0.072 40.839 40.800 -0.055 0.000 0.890 232 D HN 0.442 nan 8.370 nan 0.000 0.532 233 D N -2.040 118.331 120.400 -0.048 0.000 2.484 233 D HA 0.077 4.717 4.640 0.000 0.000 0.206 233 D C -2.225 174.043 176.300 -0.053 0.000 1.322 233 D CA -1.333 52.641 54.000 -0.045 0.000 0.913 233 D CB 1.519 42.295 40.800 -0.039 0.000 1.559 233 D HN -0.276 nan 8.370 nan 0.000 0.565 234 P HA -0.148 nan 4.420 nan 0.000 0.217 234 P C 0.992 178.246 177.300 -0.078 0.000 1.151 234 P CA 0.987 64.054 63.100 -0.055 0.000 0.849 234 P CB 0.276 31.949 31.700 -0.046 0.000 0.787 235 N N -1.244 117.402 118.700 -0.089 0.000 2.520 235 N HA -0.055 4.685 4.740 0.000 0.000 0.185 235 N C 0.471 175.854 175.510 -0.211 0.000 1.068 235 N CA 0.653 53.618 53.050 -0.140 0.000 0.911 235 N CB -0.754 37.667 38.487 -0.109 0.000 0.961 235 N HN 0.206 nan 8.380 nan 0.000 0.446 236 N N 0.801 119.423 118.700 -0.131 0.000 2.492 236 N HA -0.008 4.732 4.740 0.000 0.000 0.260 236 N C -0.396 175.057 175.510 -0.094 0.000 1.215 236 N CA 0.184 53.180 53.050 -0.090 0.000 0.923 236 N CB 0.221 38.696 38.487 -0.020 0.000 1.092 236 N HN 0.096 nan 8.380 nan 0.000 0.448 237 Y N 1.719 122.057 120.300 0.063 0.000 2.346 237 Y HA 0.012 4.562 4.550 0.000 0.000 0.330 237 Y C 1.847 177.802 175.900 0.091 0.000 1.178 237 Y CA -0.250 57.903 58.100 0.088 0.000 1.331 237 Y CB 0.793 39.325 38.460 0.120 0.000 1.253 237 Y HN 0.438 nan 8.280 nan 0.000 0.529 238 L N 2.269 123.622 121.223 0.216 0.000 1.997 238 L HA -0.220 4.120 4.340 0.000 0.000 0.216 238 L C 0.036 176.948 176.870 0.071 0.000 1.074 238 L CA 1.757 56.614 54.840 0.027 0.000 0.763 238 L CB -0.124 41.837 42.059 -0.162 0.000 0.890 238 L HN 0.496 nan 8.230 nan 0.000 0.434 239 F N -1.133 119.027 119.950 0.350 0.000 2.422 239 F HA 0.343 4.870 4.527 0.000 0.000 0.333 239 F C 0.602 176.542 175.800 0.233 0.000 1.095 239 F CA -0.942 57.202 58.000 0.240 0.000 1.038 239 F CB 1.119 40.130 39.000 0.019 0.000 1.156 239 F HN 0.149 nan 8.300 nan 0.000 0.483 240 C N 1.183 120.762 119.300 0.466 0.000 3.340 240 C HA 0.619 5.079 4.460 0.000 0.000 0.333 240 C C -0.471 174.652 174.990 0.222 0.000 1.464 240 C CA -1.448 57.759 59.018 0.314 0.000 1.337 240 C CB 1.777 29.718 27.740 0.336 0.000 1.740 240 C HN 0.836 nan 8.230 nan 0.000 0.450 241 R N 0.344 120.938 120.500 0.156 0.000 2.590 241 R HA 0.526 4.866 4.340 0.000 0.000 0.274 241 R C -1.206 175.181 176.300 0.145 0.000 1.061 241 R CA 0.194 56.356 56.100 0.103 0.000 1.081 241 R CB 0.857 31.201 30.300 0.074 0.000 0.984 241 R HN 0.693 nan 8.270 nan 0.000 0.448 242 V N 5.405 125.383 119.914 0.107 0.000 2.398 242 V HA 0.265 4.385 4.120 0.000 0.000 0.282 242 V C 0.269 176.406 176.094 0.073 0.000 1.014 242 V CA -0.701 61.673 62.300 0.125 0.000 0.838 242 V CB 1.381 33.297 31.823 0.154 0.000 1.018 242 V HN 0.753 nan 8.190 nan 0.000 0.432 243 R N 2.612 123.151 120.500 0.065 0.000 2.863 243 R HA 0.121 4.461 4.340 0.000 0.000 0.273 243 R C 1.772 178.097 176.300 0.040 0.000 1.057 243 R CA -0.018 56.109 56.100 0.045 0.000 1.191 243 R CB 0.487 30.812 30.300 0.041 0.000 1.104 243 R HN 0.778 nan 8.270 nan 0.000 0.519 244 K N 0.980 121.398 120.400 0.030 0.000 2.442 244 K HA -0.166 4.154 4.320 0.000 0.000 0.199 244 K C 0.320 176.938 176.600 0.029 0.000 1.044 244 K CA 1.757 58.060 56.287 0.027 0.000 0.941 244 K CB -0.175 32.337 32.500 0.021 0.000 0.759 244 K HN 0.528 nan 8.250 nan 0.000 0.472 245 N N 0.554 119.273 118.700 0.032 0.000 2.295 245 N HA 0.064 4.804 4.740 0.000 0.000 0.221 245 N C 0.648 176.182 175.510 0.040 0.000 1.129 245 N CA 0.354 53.423 53.050 0.032 0.000 0.836 245 N CB 0.204 38.708 38.487 0.028 0.000 1.040 245 N HN 0.361 nan 8.380 nan 0.000 0.494 246 G N -0.339 108.491 108.800 0.049 0.000 2.283 246 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 246 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 246 G C -0.592 174.352 174.900 0.074 0.000 1.029 246 G CA 0.581 45.720 45.100 0.065 0.000 0.840 246 G HN 0.327 nan 8.290 nan 0.000 0.505 247 V N 0.372 120.328 119.914 0.070 0.000 2.409 247 V HA 0.754 4.874 4.120 0.000 0.000 0.291 247 V C 0.793 176.941 176.094 0.088 0.000 1.020 247 V CA -0.526 61.813 62.300 0.065 0.000 0.848 247 V CB 1.376 33.225 31.823 0.043 0.000 0.990 247 V HN 0.989 nan 8.190 nan 0.000 0.430 248 A N 4.001 126.884 122.820 0.104 0.000 2.425 248 A HA 0.724 5.044 4.320 0.000 0.000 0.242 248 A C 0.563 178.204 177.584 0.095 0.000 1.077 248 A CA 0.312 52.438 52.037 0.149 0.000 0.781 248 A CB 0.547 19.626 19.000 0.132 0.000 1.020 248 A HN 1.538 nan 8.150 nan 0.000 0.494 249 A N 3.014 125.908 122.820 0.123 0.000 3.030 249 A HA 0.621 4.941 4.320 0.000 0.000 0.335 249 A C -2.570 175.075 177.584 0.103 0.000 1.089 249 A CA -1.382 50.708 52.037 0.089 0.000 0.807 249 A CB -0.259 18.789 19.000 0.080 0.000 1.099 249 A HN 0.602 nan 8.150 nan 0.000 0.474 250 P HA 0.218 nan 4.420 nan 0.000 0.267 250 P C 0.069 177.427 177.300 0.097 0.000 1.195 250 P CA 0.577 63.730 63.100 0.088 0.000 0.773 250 P CB 0.691 32.404 31.700 0.023 0.000 0.837 251 S N 0.279 116.059 115.700 0.134 0.000 2.556 251 S HA 0.571 5.041 4.470 0.000 0.000 0.280 251 S C -0.181 174.522 174.600 0.170 0.000 1.141 251 S CA -0.057 58.227 58.200 0.140 0.000 0.883 251 S CB 0.743 64.041 63.200 0.164 0.000 1.103 251 S HN 0.351 nan 8.310 nan 0.000 0.453 252 A N 2.414 125.277 122.820 0.072 0.000 2.303 252 A HA 0.288 4.608 4.320 0.000 0.000 0.217 252 A C 1.656 179.247 177.584 0.013 0.000 1.205 252 A CA 1.090 53.081 52.037 -0.077 0.000 0.875 252 A CB -0.417 18.523 19.000 -0.100 0.000 0.910 252 A HN 1.280 nan 8.150 nan 0.000 0.501 253 T N -4.487 110.170 114.554 0.173 0.000 2.990 253 T HA 0.264 4.614 4.350 0.000 0.000 0.249 253 T C 0.694 175.570 174.700 0.294 0.000 1.039 253 T CA 0.694 62.917 62.100 0.205 0.000 1.036 253 T CB 0.012 68.945 68.868 0.108 0.000 0.994 253 T HN 0.121 nan 8.240 nan 0.000 0.489 254 S N 1.524 117.400 115.700 0.292 0.000 2.482 254 S HA 0.554 5.024 4.470 0.000 0.000 0.303 254 S C -0.769 173.825 174.600 -0.010 0.000 1.091 254 S CA -0.881 57.398 58.200 0.133 0.000 1.057 254 S CB 1.327 64.578 63.200 0.085 0.000 1.031 254 S HN 0.655 nan 8.310 nan 0.000 0.485 255 Q N 2.991 122.602 119.800 -0.316 0.000 2.333 255 Q HA 0.616 4.956 4.340 0.000 0.000 0.266 255 Q C -0.787 175.088 176.000 -0.208 0.000 1.053 255 Q CA -1.067 54.409 55.803 -0.546 0.000 0.890 255 Q CB 1.082 29.251 28.738 -0.948 0.000 1.337 255 Q HN 0.523 nan 8.270 nan 0.000 0.474 256 L N 2.180 123.316 121.223 -0.146 0.000 2.380 256 L HA 0.162 4.502 4.340 0.000 0.000 0.273 256 L C 0.247 177.055 176.870 -0.104 0.000 1.138 256 L CA -0.311 54.472 54.840 -0.094 0.000 0.832 256 L CB 1.179 43.179 42.059 -0.097 0.000 1.124 256 L HN 0.869 nan 8.230 nan 0.000 0.454 257 S N 0.360 116.011 115.700 -0.082 0.000 2.572 257 S HA 0.013 4.483 4.470 0.000 0.000 0.279 257 S C 1.240 175.800 174.600 -0.067 0.000 1.341 257 S CA -0.177 57.988 58.200 -0.059 0.000 1.043 257 S CB 1.212 64.388 63.200 -0.040 0.000 0.887 257 S HN 0.783 nan 8.310 nan 0.000 0.516 258 T N -0.130 114.404 114.554 -0.033 0.000 2.962 258 T HA -0.104 4.246 4.350 0.000 0.000 0.270 258 T C 1.653 176.332 174.700 -0.034 0.000 1.088 258 T CA 0.909 62.995 62.100 -0.023 0.000 1.127 258 T CB -0.335 68.542 68.868 0.015 0.000 0.883 258 T HN 0.630 nan 8.240 nan 0.000 0.493 259 R N 2.082 122.561 120.500 -0.034 0.000 2.092 259 R HA 0.249 4.589 4.340 0.000 0.000 0.231 259 R C 2.526 178.791 176.300 -0.058 0.000 1.119 259 R CA 1.487 57.567 56.100 -0.033 0.000 0.970 259 R CB -1.142 29.144 30.300 -0.023 0.000 0.864 259 R HN 0.452 nan 8.270 nan 0.000 0.440 260 A N 0.315 123.081 122.820 -0.091 0.000 1.930 260 A HA -0.037 4.283 4.320 0.000 0.000 0.217 260 A C 2.170 179.617 177.584 -0.228 0.000 1.175 260 A CA 1.244 53.199 52.037 -0.137 0.000 0.627 260 A CB -0.497 18.416 19.000 -0.144 0.000 0.815 260 A HN 0.345 nan 8.150 nan 0.000 0.443 261 L N -0.777 120.289 121.223 -0.260 0.000 2.093 261 L HA -0.165 4.175 4.340 0.000 0.000 0.208 261 L C 2.455 179.240 176.870 -0.141 0.000 1.085 261 L CA 1.425 56.007 54.840 -0.430 0.000 0.755 261 L CB -0.602 41.280 42.059 -0.295 0.000 0.904 261 L HN 0.467 nan 8.230 nan 0.000 0.435 262 E N 0.143 120.349 120.200 0.009 0.000 2.150 262 E HA -0.125 4.225 4.350 0.000 0.000 0.193 262 E C 2.235 178.903 176.600 0.113 0.000 0.985 262 E CA 0.853 57.331 56.400 0.130 0.000 0.814 262 E CB -0.197 29.534 29.700 0.052 0.000 0.752 262 E HN 0.539 nan 8.360 nan 0.000 0.466 263 G N 1.428 110.230 108.800 0.003 0.000 2.408 263 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 263 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 263 G C 1.590 176.488 174.900 -0.004 0.000 1.150 263 G CA 0.388 45.487 45.100 -0.002 0.000 0.776 263 G HN 0.121 nan 8.290 nan 0.000 0.542 264 I N -0.404 120.098 120.570 -0.114 0.000 2.286 264 I HA -0.131 4.039 4.170 0.000 0.000 0.248 264 I C 2.398 178.498 176.117 -0.028 0.000 1.115 264 I CA 0.803 62.000 61.300 -0.170 0.000 1.392 264 I CB -0.222 37.499 38.000 -0.464 0.000 1.065 264 I HN 0.051 nan 8.210 nan 0.000 0.418 265 F N 1.393 121.357 119.950 0.023 0.000 2.113 265 F HA -0.177 4.350 4.527 0.000 0.000 0.297 265 F C 2.506 178.458 175.800 0.254 0.000 1.103 265 F CA 1.596 59.669 58.000 0.120 0.000 1.248 265 F CB -0.417 38.644 39.000 0.102 0.000 0.999 265 F HN 0.090 nan 8.300 nan 0.000 0.475 266 E N -0.213 120.199 120.200 0.353 0.000 2.107 266 E HA -0.101 4.249 4.350 0.000 0.000 0.191 266 E C 2.350 179.093 176.600 0.238 0.000 0.982 266 E CA 0.933 57.481 56.400 0.246 0.000 0.809 266 E CB -0.446 29.329 29.700 0.124 0.000 0.756 266 E HN 0.333 nan 8.360 nan 0.000 0.459 267 A N 1.248 124.174 122.820 0.177 0.000 1.902 267 A HA -0.184 4.136 4.320 0.000 0.000 0.217 267 A C 2.389 180.089 177.584 0.194 0.000 1.181 267 A CA 1.914 54.033 52.037 0.137 0.000 0.623 267 A CB -0.992 18.049 19.000 0.068 0.000 0.818 267 A HN 0.180 nan 8.150 nan 0.000 0.443 268 T N -1.409 113.303 114.554 0.263 0.000 2.833 268 T HA -0.143 4.207 4.350 0.000 0.000 0.269 268 T C 1.859 176.876 174.700 0.529 0.000 1.054 268 T CA 1.390 63.703 62.100 0.357 0.000 1.135 268 T CB -0.404 68.676 68.868 0.353 0.000 0.869 268 T HN 0.676 nan 8.240 nan 0.000 0.466 269 H N 0.882 120.220 119.070 0.447 0.000 2.428 269 H HA 0.143 4.699 4.556 0.000 0.000 0.296 269 H C 2.541 177.966 175.328 0.162 0.000 1.062 269 H CA 0.892 57.033 56.048 0.156 0.000 1.350 269 H CB 0.072 29.693 29.762 -0.236 0.000 1.403 269 H HN 0.210 nan 8.280 nan 0.000 0.533 270 R N 0.493 121.122 120.500 0.215 0.000 2.066 270 R HA -0.082 4.258 4.340 0.000 0.000 0.232 270 R C 2.621 178.961 176.300 0.066 0.000 1.131 270 R CA 0.701 56.876 56.100 0.125 0.000 0.955 270 R CB -0.270 30.100 30.300 0.116 0.000 0.851 270 R HN 0.305 nan 8.270 nan 0.000 0.432 271 L N 1.070 122.349 121.223 0.093 0.000 2.021 271 L HA -0.249 4.091 4.340 0.000 0.000 0.215 271 L C 1.986 178.850 176.870 -0.010 0.000 1.074 271 L CA 1.900 56.774 54.840 0.057 0.000 0.760 271 L CB -0.262 41.856 42.059 0.098 0.000 0.889 271 L HN 0.313 nan 8.230 nan 0.000 0.433 272 I N -2.281 118.268 120.570 -0.035 0.000 2.703 272 I HA -0.222 3.948 4.170 0.000 0.000 0.259 272 I C 1.358 177.109 176.117 -0.610 0.000 1.151 272 I CA 0.737 61.869 61.300 -0.280 0.000 1.470 272 I CB -0.020 37.819 38.000 -0.267 0.000 1.112 272 I HN 0.207 nan 8.210 nan 0.000 0.437 273 Y N 0.551 120.693 120.300 -0.262 0.000 2.471 273 Y HA 0.457 5.007 4.550 0.000 0.000 0.249 273 Y C 1.225 177.044 175.900 -0.135 0.000 1.116 273 Y CA 0.121 58.066 58.100 -0.258 0.000 1.240 273 Y CB 0.376 38.534 38.460 -0.504 0.000 1.251 273 Y HN 0.129 nan 8.280 nan 0.000 0.527 274 G N 1.201 110.013 108.800 0.020 0.000 2.796 274 G HA2 0.027 3.987 3.960 0.000 0.000 0.571 274 G HA3 0.027 3.987 3.960 0.000 0.000 0.571 274 G C 0.083 175.021 174.900 0.064 0.000 1.370 274 G CA -0.862 44.258 45.100 0.033 0.000 0.856 274 G HN 0.675 nan 8.290 nan 0.000 0.538 275 A N 0.269 123.117 122.820 0.048 0.000 2.639 275 A HA 0.406 4.726 4.320 0.000 0.000 0.229 275 A C 1.096 178.711 177.584 0.052 0.000 1.062 275 A CA 2.075 54.140 52.037 0.046 0.000 0.761 275 A CB -0.001 19.016 19.000 0.028 0.000 0.988 275 A HN 1.423 nan 8.150 nan 0.000 0.510 276 K N -0.107 120.317 120.400 0.041 0.000 2.170 276 K HA 0.060 4.380 4.320 0.000 0.000 0.241 276 K C 0.151 176.758 176.600 0.011 0.000 1.071 276 K CA 1.023 57.324 56.287 0.022 0.000 0.822 276 K CB 0.100 32.597 32.500 -0.006 0.000 1.097 276 K HN 0.696 nan 8.250 nan 0.000 0.522 277 D N 0.208 120.604 120.400 -0.006 0.000 2.340 277 D HA 0.018 4.658 4.640 0.000 0.000 0.220 277 D C -0.409 175.883 176.300 -0.012 0.000 1.039 277 D CA 0.275 54.270 54.000 -0.008 0.000 0.866 277 D CB -0.015 40.775 40.800 -0.017 0.000 0.913 277 D HN 0.568 nan 8.370 nan 0.000 0.523 278 D N -0.389 120.003 120.400 -0.014 0.000 2.839 278 D HA -0.203 4.437 4.640 0.000 0.000 0.229 278 D C 0.546 176.834 176.300 -0.019 0.000 1.170 278 D CA 1.049 55.039 54.000 -0.016 0.000 0.698 278 D CB -0.743 40.052 40.800 -0.009 0.000 1.067 278 D HN 0.243 nan 8.370 nan 0.000 0.422 279 S N -2.124 113.562 115.700 -0.024 0.000 2.528 279 S HA 0.391 4.861 4.470 0.000 0.000 0.219 279 S C 2.074 176.655 174.600 -0.032 0.000 0.985 279 S CA 0.386 58.571 58.200 -0.025 0.000 0.914 279 S CB 0.937 64.122 63.200 -0.025 0.000 0.776 279 S HN 0.731 nan 8.310 nan 0.000 0.526 280 G N 1.192 109.968 108.800 -0.039 0.000 2.336 280 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 280 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 280 G C 0.174 175.035 174.900 -0.065 0.000 1.053 280 G CA 0.099 45.170 45.100 -0.048 0.000 0.625 280 G HN 0.487 nan 8.290 nan 0.000 0.511 281 Q N 0.384 120.147 119.800 -0.061 0.000 2.714 281 Q HA 0.291 4.631 4.340 0.000 0.000 0.269 281 Q C 0.763 176.694 176.000 -0.116 0.000 1.189 281 Q CA 0.609 56.368 55.803 -0.073 0.000 1.039 281 Q CB 0.296 29.004 28.738 -0.049 0.000 1.339 281 Q HN 0.551 nan 8.270 nan 0.000 0.537 282 R N -0.584 119.823 120.500 -0.154 0.000 2.787 282 R HA 0.209 4.549 4.340 0.000 0.000 0.271 282 R C -0.927 175.246 176.300 -0.210 0.000 0.993 282 R CA -0.473 55.439 56.100 -0.313 0.000 0.993 282 R CB 0.788 30.764 30.300 -0.540 0.000 1.155 282 R HN 0.705 nan 8.270 nan 0.000 0.486 283 Y N 1.105 121.349 120.300 -0.093 0.000 3.477 283 Y HA -0.272 4.279 4.550 0.000 0.000 0.216 283 Y C 0.671 176.475 175.900 -0.160 0.000 1.296 283 Y CA -0.217 57.814 58.100 -0.116 0.000 1.535 283 Y CB -1.554 36.856 38.460 -0.084 0.000 1.482 283 Y HN 0.591 nan 8.280 nan 0.000 0.597 284 L N -1.026 120.147 121.223 -0.085 0.000 2.307 284 L HA 0.217 4.557 4.340 0.000 0.000 0.211 284 L C 1.617 178.259 176.870 -0.379 0.000 1.099 284 L CA 0.841 55.586 54.840 -0.158 0.000 0.816 284 L CB 0.015 42.005 42.059 -0.116 0.000 0.952 284 L HN 0.448 nan 8.230 nan 0.000 0.455 285 A N -1.811 120.736 122.820 -0.456 0.000 2.414 285 A HA 0.487 4.807 4.320 0.000 0.000 0.278 285 A C -1.469 175.790 177.584 -0.542 0.000 1.228 285 A CA -0.584 50.869 52.037 -0.974 0.000 0.857 285 A CB 0.464 19.145 19.000 -0.533 0.000 1.389 285 A HN 0.008 nan 8.150 nan 0.000 0.452 286 W N 1.096 122.215 121.300 -0.301 0.000 2.202 286 W HA 0.495 5.155 4.660 0.000 0.000 0.332 286 W C 0.559 176.980 176.519 -0.163 0.000 1.263 286 W CA 0.005 57.276 57.345 -0.124 0.000 1.223 286 W CB 1.000 30.537 29.460 0.128 0.000 1.128 286 W HN 0.870 nan 8.180 nan 0.000 0.573 287 S N -0.116 115.513 115.700 -0.118 0.000 2.841 287 S HA 0.625 5.095 4.470 0.000 0.000 0.318 287 S C 0.986 175.205 174.600 -0.635 0.000 1.127 287 S CA -0.234 57.851 58.200 -0.192 0.000 0.883 287 S CB 1.207 64.414 63.200 0.012 0.000 1.271 287 S HN 0.519 nan 8.310 nan 0.000 0.567 288 G N -0.195 108.442 108.800 -0.273 0.000 2.462 288 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 288 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 288 G C 0.856 175.682 174.900 -0.124 0.000 1.121 288 G CA 0.955 45.961 45.100 -0.157 0.000 0.758 288 G HN 0.766 nan 8.290 nan 0.000 0.559 289 H N -0.291 118.602 119.070 -0.294 0.000 2.551 289 H HA 0.332 4.888 4.556 0.000 0.000 0.271 289 H C 2.520 177.657 175.328 -0.319 0.000 0.984 289 H CA 0.010 55.920 56.048 -0.230 0.000 1.164 289 H CB 0.366 30.043 29.762 -0.143 0.000 1.437 289 H HN 0.222 nan 8.280 nan 0.000 0.550 290 S N 0.166 115.639 115.700 -0.379 0.000 2.382 290 S HA -0.157 4.313 4.470 0.000 0.000 0.228 290 S C 2.352 176.889 174.600 -0.106 0.000 1.027 290 S CA 1.017 59.050 58.200 -0.279 0.000 0.991 290 S CB -0.052 62.943 63.200 -0.340 0.000 0.823 290 S HN 0.587 nan 8.310 nan 0.000 0.469 291 A N 1.230 124.012 122.820 -0.065 0.000 1.968 291 A HA 0.022 4.342 4.320 0.000 0.000 0.217 291 A C 2.107 179.712 177.584 0.035 0.000 1.169 291 A CA 0.934 53.073 52.037 0.171 0.000 0.638 291 A CB -0.321 18.802 19.000 0.204 0.000 0.812 291 A HN 0.356 nan 8.150 nan 0.000 0.446 292 R N -0.717 119.741 120.500 -0.070 0.000 2.073 292 R HA -0.048 4.292 4.340 0.000 0.000 0.229 292 R C 2.009 178.287 176.300 -0.036 0.000 1.120 292 R CA 1.424 57.480 56.100 -0.074 0.000 0.967 292 R CB -0.304 29.892 30.300 -0.174 0.000 0.862 292 R HN 0.369 nan 8.270 nan 0.000 0.436 293 V N -0.337 119.427 119.914 -0.250 0.000 2.358 293 V HA -0.145 3.975 4.120 0.000 0.000 0.246 293 V C 2.268 178.293 176.094 -0.115 0.000 1.047 293 V CA 2.116 64.143 62.300 -0.455 0.000 1.035 293 V CB -0.714 30.745 31.823 -0.607 0.000 0.658 293 V HN 0.562 nan 8.190 nan 0.000 0.452 294 G N -0.583 108.210 108.800 -0.013 0.000 2.403 294 G HA2 -0.114 3.846 3.960 0.000 0.000 0.216 294 G HA3 -0.114 3.846 3.960 0.000 0.000 0.216 294 G C 1.720 176.699 174.900 0.132 0.000 1.154 294 G CA 0.880 46.036 45.100 0.094 0.000 0.784 294 G HN 0.590 nan 8.290 nan 0.000 0.538 295 A N 1.001 123.841 122.820 0.034 0.000 1.969 295 A HA 0.388 4.708 4.320 0.000 0.000 0.218 295 A C 2.726 180.282 177.584 -0.045 0.000 1.169 295 A CA 1.907 53.826 52.037 -0.197 0.000 0.635 295 A CB -0.522 18.183 19.000 -0.491 0.000 0.810 295 A HN 0.641 nan 8.150 nan 0.000 0.445 296 A N 0.074 122.931 122.820 0.061 0.000 1.898 296 A HA -0.112 4.208 4.320 0.000 0.000 0.216 296 A C 2.230 179.854 177.584 0.065 0.000 1.181 296 A CA 1.431 53.535 52.037 0.112 0.000 0.620 296 A CB -0.373 18.763 19.000 0.226 0.000 0.819 296 A HN 0.539 nan 8.150 nan 0.000 0.442 297 R N -0.236 120.305 120.500 0.068 0.000 2.073 297 R HA -0.070 4.270 4.340 0.000 0.000 0.229 297 R C 1.512 177.844 176.300 0.053 0.000 1.120 297 R CA 1.346 57.479 56.100 0.054 0.000 0.967 297 R CB -0.323 30.009 30.300 0.054 0.000 0.862 297 R HN 0.420 nan 8.270 nan 0.000 0.436 298 D N 0.487 120.931 120.400 0.074 0.000 2.144 298 D HA -0.148 4.493 4.640 0.000 0.000 0.199 298 D C 1.771 178.104 176.300 0.056 0.000 0.984 298 D CA 1.245 55.297 54.000 0.086 0.000 0.834 298 D CB -0.029 40.871 40.800 0.167 0.000 0.955 298 D HN 0.188 nan 8.370 nan 0.000 0.465 299 M N 0.038 119.659 119.600 0.035 0.000 2.394 299 M HA -0.053 4.427 4.480 0.000 0.000 0.264 299 M C 1.908 178.220 176.300 0.020 0.000 1.073 299 M CA 0.767 56.080 55.300 0.022 0.000 1.111 299 M CB 0.218 32.826 32.600 0.013 0.000 1.401 299 M HN -0.020 nan 8.290 nan 0.000 0.448 300 A N -0.331 122.501 122.820 0.019 0.000 1.943 300 A HA -0.014 4.306 4.320 0.000 0.000 0.213 300 A C 2.052 179.643 177.584 0.013 0.000 1.181 300 A CA 0.726 52.768 52.037 0.009 0.000 0.653 300 A CB -0.318 18.684 19.000 0.002 0.000 0.833 300 A HN 0.337 nan 8.150 nan 0.000 0.451 301 R N -0.388 120.125 120.500 0.022 0.000 2.096 301 R HA -0.057 4.283 4.340 0.000 0.000 0.235 301 R C 1.833 178.146 176.300 0.021 0.000 1.127 301 R CA 1.136 57.249 56.100 0.022 0.000 0.968 301 R CB -0.245 30.073 30.300 0.030 0.000 0.861 301 R HN 0.456 nan 8.270 nan 0.000 0.440 302 A N 0.176 123.011 122.820 0.025 0.000 2.302 302 A HA 0.213 4.533 4.320 0.000 0.000 0.219 302 A C 0.845 178.439 177.584 0.017 0.000 1.243 302 A CA 0.496 52.547 52.037 0.024 0.000 0.856 302 A CB -0.117 18.902 19.000 0.031 0.000 0.893 302 A HN 0.400 nan 8.150 nan 0.000 0.491 303 G N -0.149 108.658 108.800 0.012 0.000 2.370 303 G HA2 -0.139 3.821 3.960 0.000 0.000 0.293 303 G HA3 -0.139 3.821 3.960 0.000 0.000 0.293 303 G C -0.031 174.873 174.900 0.007 0.000 0.992 303 G CA 0.387 45.492 45.100 0.007 0.000 1.247 303 G HN 0.714 nan 8.290 nan 0.000 0.505 304 V N 1.078 120.997 119.914 0.008 0.000 2.567 304 V HA 0.566 4.686 4.120 0.000 0.000 0.289 304 V C 1.202 177.298 176.094 0.004 0.000 1.049 304 V CA -0.081 62.224 62.300 0.008 0.000 0.969 304 V CB 1.770 33.600 31.823 0.012 0.000 0.995 304 V HN 0.985 nan 8.190 nan 0.000 0.471 305 S N 4.104 119.807 115.700 0.004 0.000 2.546 305 S HA 0.087 4.557 4.470 0.000 0.000 0.290 305 S C 1.145 175.746 174.600 0.001 0.000 1.290 305 S CA -0.586 57.614 58.200 0.001 0.000 1.069 305 S CB 0.276 63.477 63.200 0.003 0.000 0.846 305 S HN 0.461 nan 8.310 nan 0.000 0.495 306 I N 4.061 124.626 120.570 -0.009 0.000 2.181 306 I HA -0.134 4.036 4.170 0.000 0.000 0.247 306 I C -0.281 175.839 176.117 0.006 0.000 1.081 306 I CA 0.826 62.117 61.300 -0.015 0.000 1.340 306 I CB -2.121 35.859 38.000 -0.034 0.000 1.036 306 I HN 0.576 nan 8.210 nan 0.000 0.417 307 P HA -0.183 nan 4.420 nan 0.000 0.215 307 P C 1.497 178.818 177.300 0.034 0.000 1.153 307 P CA 1.527 64.640 63.100 0.022 0.000 0.853 307 P CB -0.099 31.609 31.700 0.013 0.000 0.788 308 E N -0.631 119.585 120.200 0.027 0.000 2.268 308 E HA -0.056 4.294 4.350 0.000 0.000 0.195 308 E C 2.114 178.743 176.600 0.048 0.000 0.995 308 E CA 0.587 57.004 56.400 0.028 0.000 0.836 308 E CB -0.282 29.428 29.700 0.018 0.000 0.763 308 E HN 0.335 nan 8.360 nan 0.000 0.491 309 I N 0.158 120.766 120.570 0.062 0.000 2.716 309 I HA -0.173 3.997 4.170 0.000 0.000 0.259 309 I C 2.269 178.531 176.117 0.243 0.000 1.172 309 I CA 0.594 61.960 61.300 0.109 0.000 1.478 309 I CB 0.036 38.069 38.000 0.054 0.000 1.104 309 I HN 0.121 nan 8.210 nan 0.000 0.439 310 M N -0.382 119.341 119.600 0.205 0.000 2.287 310 M HA -0.147 4.333 4.480 0.000 0.000 0.266 310 M C 2.338 178.750 176.300 0.187 0.000 1.079 310 M CA 1.249 56.744 55.300 0.325 0.000 1.146 310 M CB -0.258 32.457 32.600 0.193 0.000 1.374 310 M HN 0.140 nan 8.290 nan 0.000 0.435 311 Q N 0.761 120.614 119.800 0.088 0.000 2.124 311 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 311 Q C 1.876 177.863 176.000 -0.021 0.000 0.977 311 Q CA 1.951 57.766 55.803 0.020 0.000 0.850 311 Q CB -0.118 28.628 28.738 0.013 0.000 0.901 311 Q HN 0.525 nan 8.270 nan 0.000 0.429 312 A N 0.189 123.016 122.820 0.011 0.000 1.851 312 A HA -0.117 4.203 4.320 0.000 0.000 0.216 312 A C 2.227 179.720 177.584 -0.152 0.000 1.195 312 A CA 1.945 53.961 52.037 -0.035 0.000 0.622 312 A CB -1.191 17.823 19.000 0.023 0.000 0.831 312 A HN 0.530 nan 8.150 nan 0.000 0.444 313 G N -2.312 106.351 108.800 -0.229 0.000 2.880 313 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 313 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 313 G C 1.087 175.413 174.900 -0.957 0.000 1.157 313 G CA 0.603 45.159 45.100 -0.908 0.000 0.779 313 G HN 1.774 nan 8.290 nan 0.000 0.539 314 G N -0.957 107.564 108.800 -0.464 0.000 2.212 314 G HA2 -0.227 3.733 3.960 0.000 0.000 0.255 314 G HA3 -0.227 3.733 3.960 0.000 0.000 0.255 314 G C 0.052 174.779 174.900 -0.288 0.000 1.062 314 G CA -0.230 44.674 45.100 -0.326 0.000 0.815 314 G HN 0.245 nan 8.290 nan 0.000 0.497 315 W N 0.457 121.727 121.300 -0.049 0.000 2.390 315 W HA 0.482 5.142 4.660 0.000 0.000 0.312 315 W C 1.441 177.933 176.519 -0.044 0.000 1.123 315 W CA 0.055 57.367 57.345 -0.054 0.000 1.202 315 W CB 1.089 30.504 29.460 -0.075 0.000 1.251 315 W HN 0.314 nan 8.180 nan 0.000 0.511 316 T N -1.148 113.511 114.554 0.175 0.000 3.065 316 T HA -0.029 4.321 4.350 0.000 0.000 0.252 316 T C 0.328 175.073 174.700 0.074 0.000 1.099 316 T CA 0.314 62.468 62.100 0.091 0.000 1.063 316 T CB 0.048 68.948 68.868 0.054 0.000 0.948 316 T HN 0.453 nan 8.240 nan 0.000 0.506 317 N N 0.300 119.053 118.700 0.089 0.000 3.167 317 N HA 0.494 5.234 4.740 0.000 0.000 0.323 317 N C -0.708 174.769 175.510 -0.055 0.000 1.478 317 N CA -0.795 52.263 53.050 0.013 0.000 0.753 317 N CB 1.457 39.940 38.487 -0.006 0.000 1.721 317 N HN 0.024 nan 8.380 nan 0.000 0.618 318 V N -2.741 117.094 119.914 -0.131 0.000 2.711 318 V HA 0.518 4.638 4.120 0.000 0.000 0.335 318 V C -0.532 175.394 176.094 -0.280 0.000 1.235 318 V CA -0.588 61.561 62.300 -0.252 0.000 1.250 318 V CB -0.420 31.290 31.823 -0.188 0.000 1.469 318 V HN 0.549 nan 8.190 nan 0.000 0.646 319 N N 0.581 119.118 118.700 -0.273 0.000 2.415 319 N HA 0.243 4.983 4.740 0.000 0.000 0.174 319 N C 1.347 176.661 175.510 -0.327 0.000 1.048 319 N CA 0.524 53.434 53.050 -0.232 0.000 0.895 319 N CB 0.290 38.694 38.487 -0.139 0.000 1.036 319 N HN 0.400 nan 8.380 nan 0.000 0.449 320 I N 0.004 120.275 120.570 -0.497 0.000 2.556 320 I HA 0.029 4.199 4.170 0.000 0.000 0.251 320 I C 2.201 177.661 176.117 -1.095 0.000 1.105 320 I CA 0.470 61.367 61.300 -0.671 0.000 1.436 320 I CB -1.033 36.655 38.000 -0.520 0.000 1.139 320 I HN -0.060 nan 8.210 nan 0.000 0.438 321 V N 0.928 120.068 119.914 -1.290 0.000 2.380 321 V HA -0.312 3.808 4.120 0.000 0.000 0.251 321 V C 2.454 178.180 176.094 -0.614 0.000 1.063 321 V CA 1.864 63.465 62.300 -1.165 0.000 1.055 321 V CB -0.337 30.817 31.823 -1.115 0.000 0.657 321 V HN 0.299 nan 8.190 nan 0.000 0.455 322 M N 0.636 119.954 119.600 -0.471 0.000 2.374 322 M HA -0.073 4.407 4.480 0.000 0.000 0.264 322 M C 1.821 178.003 176.300 -0.196 0.000 1.067 322 M CA 1.583 56.723 55.300 -0.267 0.000 1.103 322 M CB -1.062 31.411 32.600 -0.213 0.000 1.402 322 M HN 0.498 nan 8.290 nan 0.000 0.444 323 N N -1.425 117.121 118.700 -0.255 0.000 2.300 323 N HA -0.124 4.617 4.740 0.000 0.000 0.179 323 N C 1.165 176.725 175.510 0.084 0.000 1.016 323 N CA 0.953 53.944 53.050 -0.098 0.000 0.876 323 N CB 0.044 38.466 38.487 -0.107 0.000 0.979 323 N HN 0.340 nan 8.380 nan 0.000 0.432 324 Y N 1.306 121.527 120.300 -0.132 0.000 2.314 324 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 324 Y C 2.077 177.930 175.900 -0.078 0.000 1.129 324 Y CA 0.270 58.309 58.100 -0.101 0.000 1.201 324 Y CB -0.438 37.953 38.460 -0.115 0.000 0.999 324 Y HN 0.107 nan 8.280 nan 0.000 0.541 325 I N -0.913 119.695 120.570 0.063 0.000 3.927 325 I HA 0.246 4.416 4.170 0.000 0.000 0.332 325 I C 2.018 178.131 176.117 -0.005 0.000 1.485 325 I CA -0.076 61.235 61.300 0.018 0.000 1.131 325 I CB -0.070 37.923 38.000 -0.013 0.000 1.092 325 I HN -0.091 nan 8.210 nan 0.000 0.410 326 R N 3.043 123.540 120.500 -0.006 0.000 2.127 326 R HA -0.187 4.153 4.340 0.000 0.000 0.238 326 R C 0.715 177.010 176.300 -0.008 0.000 1.134 326 R CA 2.264 58.354 56.100 -0.016 0.000 0.975 326 R CB -0.718 29.573 30.300 -0.016 0.000 0.865 326 R HN 0.634 nan 8.270 nan 0.000 0.447 327 N N 0.998 119.700 118.700 0.002 0.000 2.251 327 N HA 0.074 4.814 4.740 0.000 0.000 0.217 327 N C -0.033 175.480 175.510 0.005 0.000 1.124 327 N CA -0.152 52.900 53.050 0.003 0.000 0.843 327 N CB 0.068 38.559 38.487 0.006 0.000 1.024 327 N HN 0.187 nan 8.380 nan 0.000 0.501 328 L N 0.706 121.932 121.223 0.004 0.000 2.349 328 L HA 0.170 4.510 4.340 0.000 0.000 0.275 328 L C 1.049 177.920 176.870 0.001 0.000 1.115 328 L CA -0.367 54.476 54.840 0.006 0.000 0.820 328 L CB 0.891 42.954 42.059 0.006 0.000 1.135 328 L HN -0.005 nan 8.230 nan 0.000 0.445 329 D N 0.795 121.197 120.400 0.003 0.000 2.265 329 D HA -0.145 4.495 4.640 0.000 0.000 0.208 329 D C 1.861 178.160 176.300 -0.001 0.000 0.977 329 D CA 1.658 55.658 54.000 0.001 0.000 0.871 329 D CB 0.339 41.141 40.800 0.003 0.000 0.925 329 D HN 0.707 nan 8.370 nan 0.000 0.485 330 S N 0.296 115.995 115.700 -0.001 0.000 2.481 330 S HA -0.073 4.397 4.470 0.000 0.000 0.231 330 S C 1.099 175.693 174.600 -0.010 0.000 0.996 330 S CA 0.528 58.725 58.200 -0.004 0.000 0.942 330 S CB 0.205 63.403 63.200 -0.002 0.000 0.768 330 S HN 0.066 nan 8.310 nan 0.000 0.520 331 E N 2.022 122.215 120.200 -0.012 0.000 2.830 331 E HA 0.186 4.536 4.350 0.000 0.000 0.225 331 E C 0.405 176.995 176.600 -0.016 0.000 1.109 331 E CA 0.124 56.514 56.400 -0.018 0.000 1.392 331 E CB 0.252 29.937 29.700 -0.024 0.000 1.349 331 E HN 0.737 nan 8.360 nan 0.000 0.433 332 T N -2.372 112.175 114.554 -0.012 0.000 3.065 332 T HA 0.354 4.704 4.350 0.000 0.000 0.252 332 T C 1.064 175.757 174.700 -0.012 0.000 1.099 332 T CA 0.186 62.279 62.100 -0.011 0.000 1.063 332 T CB 0.474 69.337 68.868 -0.007 0.000 0.948 332 T HN 0.337 nan 8.240 nan 0.000 0.506 333 G N 0.412 109.203 108.800 -0.014 0.000 2.663 333 G HA2 0.237 4.197 3.960 0.000 0.000 0.686 333 G HA3 0.237 4.197 3.960 0.000 0.000 0.686 333 G C 0.655 175.547 174.900 -0.012 0.000 1.288 333 G CA -0.460 44.631 45.100 -0.015 0.000 0.836 333 G HN 0.659 nan 8.290 nan 0.000 0.584 334 A N -0.099 122.714 122.820 -0.013 0.000 1.902 334 A HA 0.102 4.422 4.320 0.000 0.000 0.217 334 A C 2.624 180.202 177.584 -0.009 0.000 1.181 334 A CA 2.883 54.913 52.037 -0.011 0.000 0.623 334 A CB -0.371 18.622 19.000 -0.011 0.000 0.818 334 A HN 0.952 nan 8.150 nan 0.000 0.443 335 M N -0.260 119.335 119.600 -0.009 0.000 2.082 335 M HA -0.118 4.362 4.480 0.000 0.000 0.258 335 M C 2.160 178.456 176.300 -0.007 0.000 1.069 335 M CA 1.364 56.659 55.300 -0.008 0.000 1.102 335 M CB -1.365 31.230 32.600 -0.008 0.000 1.336 335 M HN 0.216 nan 8.290 nan 0.000 0.404 336 V N -0.878 119.032 119.914 -0.007 0.000 2.490 336 V HA -0.254 3.866 4.120 0.000 0.000 0.250 336 V C 2.491 178.582 176.094 -0.005 0.000 1.061 336 V CA 1.625 63.922 62.300 -0.006 0.000 1.064 336 V CB -0.694 31.125 31.823 -0.006 0.000 0.670 336 V HN 0.420 nan 8.190 nan 0.000 0.461 337 R N -0.552 119.945 120.500 -0.006 0.000 2.073 337 R HA -0.114 4.226 4.340 0.000 0.000 0.234 337 R C 2.247 178.544 176.300 -0.005 0.000 1.134 337 R CA 1.557 57.654 56.100 -0.005 0.000 0.952 337 R CB -0.292 30.004 30.300 -0.006 0.000 0.850 337 R HN 0.386 nan 8.270 nan 0.000 0.433 338 L N 0.167 121.387 121.223 -0.005 0.000 2.027 338 L HA -0.164 4.176 4.340 0.000 0.000 0.206 338 L C 2.233 179.101 176.870 -0.004 0.000 1.074 338 L CA 1.264 56.101 54.840 -0.005 0.000 0.745 338 L CB -0.286 41.769 42.059 -0.005 0.000 0.898 338 L HN 0.207 nan 8.230 nan 0.000 0.433 339 L N -0.866 120.354 121.223 -0.004 0.000 2.083 339 L HA -0.210 4.130 4.340 0.000 0.000 0.209 339 L C 2.199 179.067 176.870 -0.003 0.000 1.083 339 L CA 1.214 56.051 54.840 -0.003 0.000 0.752 339 L CB -0.312 41.745 42.059 -0.004 0.000 0.899 339 L HN 0.274 nan 8.230 nan 0.000 0.433 340 E N -0.680 119.518 120.200 -0.003 0.000 2.511 340 E HA -0.081 4.269 4.350 0.000 0.000 0.196 340 E C -0.210 176.388 176.600 -0.002 0.000 1.066 340 E CA 0.065 56.463 56.400 -0.002 0.000 0.871 340 E CB 0.267 29.966 29.700 -0.002 0.000 0.863 340 E HN 0.317 nan 8.360 nan 0.000 0.520 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683