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 2ixn_1_B DATA FIRST_RESID 3 DATA SEQUENCE PEKRLLTPDD MKLWEESPTR AHFTKFIIDL AESVKGHENS QYKEPISESI DATA SEQUENCE NSMMNLLSQI KDITQKHPVI KXXXXSRFGK VEFRDFYDEV SRNSRKILRS DATA SEQUENCE EFPSLTDEQL EQLSIYLDES WGNKRRIDYG SGHELNFMCL LYGLYSYGIF DATA SEQUENCE NLSNDSTNLV LKVFIEYLKI MRILETKYWL EPAGSXXXXG LDDYHFLPFL DATA SEQUENCE FGAFQLTTHK HLKPISIHNN ELVEMFAHRY LYFGCIAFIN KVKXXXSLRW DATA SEQUENCE HSPMLDDISG VKTWSKVAEG MIKMYKAEVL SKLPIMQHFY FSEFLPC 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.342 177.300 0.070 0.000 1.155 3 P CA 0.000 63.131 63.100 0.052 0.000 0.800 3 P CB 0.000 31.735 31.700 0.059 0.000 0.726 4 E N 3.479 123.717 120.200 0.065 0.000 2.216 4 E HA 0.602 4.955 4.350 0.004 0.000 0.279 4 E C 0.043 176.745 176.600 0.171 0.000 0.997 4 E CA -0.240 56.221 56.400 0.101 0.000 0.817 4 E CB 1.789 31.508 29.700 0.031 0.000 1.096 4 E HN 0.376 nan 8.360 nan 0.000 0.393 5 K N 1.335 121.878 120.400 0.239 0.000 2.536 5 K HA 0.530 4.853 4.320 0.004 0.000 0.269 5 K C -0.677 176.000 176.600 0.129 0.000 0.965 5 K CA -1.134 55.274 56.287 0.202 0.000 0.860 5 K CB 1.389 33.952 32.500 0.105 0.000 1.423 5 K HN 0.123 nan 8.250 nan 0.000 0.438 6 R N 1.181 121.640 120.500 -0.069 0.000 2.446 6 R HA 0.144 4.486 4.340 0.004 0.000 0.314 6 R C 0.686 176.981 176.300 -0.009 0.000 1.003 6 R CA 0.134 56.165 56.100 -0.115 0.000 1.018 6 R CB -0.121 30.040 30.300 -0.232 0.000 0.945 6 R HN 0.641 nan 8.270 nan 0.000 0.419 7 L N 2.541 123.800 121.223 0.060 0.000 2.781 7 L HA 0.245 4.587 4.340 0.004 0.000 0.245 7 L C -0.413 176.376 176.870 -0.135 0.000 1.118 7 L CA -0.219 54.569 54.840 -0.087 0.000 0.918 7 L CB 0.438 42.394 42.059 -0.173 0.000 1.246 7 L HN 0.419 nan 8.230 nan 0.000 0.526 8 L N 1.040 122.199 121.223 -0.106 0.000 2.367 8 L HA 0.338 4.681 4.340 0.004 0.000 0.275 8 L C -0.496 176.300 176.870 -0.124 0.000 1.129 8 L CA 0.747 55.507 54.840 -0.134 0.000 0.839 8 L CB 0.853 42.828 42.059 -0.141 0.000 1.133 8 L HN 0.094 nan 8.230 nan 0.000 0.453 9 T N 3.349 117.844 114.554 -0.099 0.000 4.063 9 T HA 0.245 4.598 4.350 0.004 0.000 0.430 9 T C -2.569 172.099 174.700 -0.053 0.000 1.293 9 T CA -0.512 61.543 62.100 -0.075 0.000 1.109 9 T CB 1.487 70.310 68.868 -0.076 0.000 1.320 9 T HN 0.447 nan 8.240 nan 0.000 0.456 10 P HA 0.356 nan 4.420 nan 0.000 0.302 10 P C -0.362 176.928 177.300 -0.017 0.000 1.455 10 P CA -0.038 63.045 63.100 -0.028 0.000 1.200 10 P CB 0.410 32.094 31.700 -0.025 0.000 1.586 11 D N -1.086 119.303 120.400 -0.018 0.000 2.433 11 D HA 0.011 4.654 4.640 0.004 0.000 0.211 11 D C 0.910 177.204 176.300 -0.010 0.000 1.114 11 D CA 0.100 54.092 54.000 -0.012 0.000 0.837 11 D CB -0.309 40.482 40.800 -0.016 0.000 0.984 11 D HN -0.072 nan 8.370 nan 0.000 0.505 12 D N 0.606 120.995 120.400 -0.019 0.000 2.178 12 D HA -0.107 4.536 4.640 0.004 0.000 0.202 12 D C 1.800 178.117 176.300 0.028 0.000 0.974 12 D CA 0.634 54.621 54.000 -0.022 0.000 0.841 12 D CB -0.096 40.668 40.800 -0.059 0.000 0.953 12 D HN 0.139 nan 8.370 nan 0.000 0.478 13 M N 0.661 120.284 119.600 0.038 0.000 2.159 13 M HA -0.143 4.339 4.480 0.004 0.000 0.263 13 M C 1.878 178.244 176.300 0.111 0.000 1.063 13 M CA 1.371 56.738 55.300 0.112 0.000 1.110 13 M CB 0.070 32.712 32.600 0.071 0.000 1.374 13 M HN -0.178 nan 8.290 nan 0.000 0.411 14 K N 0.136 120.562 120.400 0.044 0.000 2.020 14 K HA -0.199 4.124 4.320 0.004 0.000 0.212 14 K C 1.703 178.311 176.600 0.014 0.000 1.050 14 K CA 1.875 58.172 56.287 0.015 0.000 0.929 14 K CB -0.405 32.094 32.500 -0.002 0.000 0.714 14 K HN 0.432 nan 8.250 nan 0.000 0.443 15 L N -0.018 121.222 121.223 0.027 0.000 2.131 15 L HA -0.189 4.153 4.340 0.004 0.000 0.210 15 L C 2.526 179.441 176.870 0.076 0.000 1.092 15 L CA 1.209 56.064 54.840 0.024 0.000 0.759 15 L CB -0.674 41.387 42.059 0.004 0.000 0.903 15 L HN 0.540 nan 8.230 nan 0.000 0.435 16 W N 1.900 123.149 121.300 -0.084 0.000 2.379 16 W HA -0.195 4.469 4.660 0.006 0.000 0.307 16 W C 1.967 178.445 176.519 -0.069 0.000 1.200 16 W CA 1.357 58.654 57.345 -0.080 0.000 1.297 16 W CB 0.011 29.417 29.460 -0.090 0.000 1.140 16 W HN 0.179 nan 8.180 nan 0.000 0.507 17 E N 0.258 120.319 120.200 -0.232 0.000 2.153 17 E HA -0.222 4.130 4.350 0.004 0.000 0.194 17 E C 1.477 177.912 176.600 -0.275 0.000 0.988 17 E CA 1.391 57.583 56.400 -0.346 0.000 0.811 17 E CB -0.211 29.395 29.700 -0.158 0.000 0.746 17 E HN 0.408 nan 8.360 nan 0.000 0.466 18 E N 0.504 120.602 120.200 -0.170 0.000 2.419 18 E HA 0.031 4.383 4.350 0.004 0.000 0.190 18 E C -0.200 176.324 176.600 -0.128 0.000 1.040 18 E CA -0.223 56.099 56.400 -0.131 0.000 0.900 18 E CB 0.623 30.277 29.700 -0.076 0.000 1.054 18 E HN 0.057 nan 8.360 nan 0.000 0.462 19 S N 0.072 115.667 115.700 -0.175 0.000 2.617 19 S HA 0.269 4.742 4.470 0.004 0.000 0.283 19 S C -2.025 172.505 174.600 -0.116 0.000 1.189 19 S CA -1.432 56.709 58.200 -0.099 0.000 1.036 19 S CB 1.826 65.021 63.200 -0.008 0.000 1.014 19 S HN -0.241 nan 8.310 nan 0.000 0.522 20 P HA -0.000 nan 4.420 nan 0.000 0.219 20 P C 1.367 178.693 177.300 0.042 0.000 1.150 20 P CA 1.092 64.154 63.100 -0.063 0.000 0.814 20 P CB -0.274 31.452 31.700 0.043 0.000 0.787 21 T N -0.235 114.417 114.554 0.163 0.000 2.635 21 T HA -0.226 4.127 4.350 0.004 0.000 0.267 21 T C 1.896 176.710 174.700 0.189 0.000 1.040 21 T CA 1.431 63.706 62.100 0.292 0.000 1.156 21 T CB -0.596 68.528 68.868 0.428 0.000 0.863 21 T HN 0.136 nan 8.240 nan 0.000 0.430 22 R N 0.919 121.326 120.500 -0.156 0.000 2.096 22 R HA -0.039 4.304 4.340 0.004 0.000 0.235 22 R C 2.613 178.799 176.300 -0.190 0.000 1.127 22 R CA 1.342 57.130 56.100 -0.519 0.000 0.968 22 R CB -0.433 29.001 30.300 -1.443 0.000 0.861 22 R HN 0.418 nan 8.270 nan 0.000 0.440 23 A N 0.535 123.252 122.820 -0.173 0.000 1.873 23 A HA -0.166 4.157 4.320 0.004 0.000 0.215 23 A C 1.870 179.447 177.584 -0.012 0.000 1.186 23 A CA 1.309 53.269 52.037 -0.129 0.000 0.616 23 A CB -0.777 18.099 19.000 -0.207 0.000 0.823 23 A HN 0.390 nan 8.150 nan 0.000 0.442 24 H N -1.576 117.558 119.070 0.106 0.000 2.267 24 H HA -0.165 4.393 4.556 0.004 0.000 0.297 24 H C 1.992 177.436 175.328 0.193 0.000 1.080 24 H CA 1.884 58.048 56.048 0.193 0.000 1.278 24 H CB -0.897 29.025 29.762 0.266 0.000 1.365 24 H HN 0.580 nan 8.280 nan 0.000 0.489 25 F N 1.460 121.462 119.950 0.087 0.000 2.069 25 F HA -0.251 4.279 4.527 0.005 0.000 0.298 25 F C 2.593 178.431 175.800 0.063 0.000 1.113 25 F CA 1.889 59.810 58.000 -0.131 0.000 1.214 25 F CB -0.528 38.398 39.000 -0.123 0.000 0.978 25 F HN 0.016 nan 8.300 nan 0.000 0.474 26 T N 0.817 115.525 114.554 0.257 0.000 2.620 26 T HA -0.295 4.058 4.350 0.004 0.000 0.267 26 T C 2.112 176.838 174.700 0.042 0.000 1.044 26 T CA 1.866 64.057 62.100 0.152 0.000 1.161 26 T CB -0.350 68.571 68.868 0.089 0.000 0.862 26 T HN 0.099 nan 8.240 nan 0.000 0.438 27 K N 0.015 120.462 120.400 0.078 0.000 2.147 27 K HA -0.054 4.268 4.320 0.004 0.000 0.205 27 K C 2.079 178.720 176.600 0.067 0.000 1.049 27 K CA 1.004 57.339 56.287 0.080 0.000 0.936 27 K CB -0.514 32.077 32.500 0.151 0.000 0.722 27 K HN 0.411 nan 8.250 nan 0.000 0.446 28 F N 1.994 121.895 119.950 -0.082 0.000 2.075 28 F HA -0.230 4.299 4.527 0.004 0.000 0.297 28 F C 1.976 177.624 175.800 -0.253 0.000 1.113 28 F CA 1.251 59.156 58.000 -0.157 0.000 1.218 28 F CB -0.310 38.630 39.000 -0.100 0.000 0.984 28 F HN -0.128 nan 8.300 nan 0.000 0.472 29 I N 0.845 121.200 120.570 -0.358 0.000 2.127 29 I HA -0.334 3.839 4.170 0.004 0.000 0.241 29 I C 2.616 178.543 176.117 -0.316 0.000 1.075 29 I CA 1.785 62.854 61.300 -0.385 0.000 1.334 29 I CB -1.391 36.473 38.000 -0.227 0.000 1.040 29 I HN 0.242 nan 8.210 nan 0.000 0.405 30 I N 0.700 121.138 120.570 -0.220 0.000 2.208 30 I HA -0.323 3.850 4.170 0.004 0.000 0.245 30 I C 2.223 178.158 176.117 -0.303 0.000 1.097 30 I CA 1.385 62.549 61.300 -0.227 0.000 1.363 30 I CB -0.510 37.441 38.000 -0.081 0.000 1.051 30 I HN 0.221 nan 8.210 nan 0.000 0.413 31 D N 0.826 121.063 120.400 -0.273 0.000 2.104 31 D HA -0.161 4.482 4.640 0.004 0.000 0.194 31 D C 2.187 178.229 176.300 -0.430 0.000 0.994 31 D CA 1.390 55.212 54.000 -0.296 0.000 0.830 31 D CB -0.285 40.375 40.800 -0.232 0.000 0.959 31 D HN 0.187 nan 8.370 nan 0.000 0.452 32 L N 0.946 121.804 121.223 -0.608 0.000 2.042 32 L HA -0.146 4.197 4.340 0.004 0.000 0.210 32 L C 2.504 178.985 176.870 -0.648 0.000 1.076 32 L CA 1.528 55.953 54.840 -0.691 0.000 0.749 32 L CB -0.758 40.752 42.059 -0.914 0.000 0.893 32 L HN -0.052 nan 8.230 nan 0.000 0.432 33 A N -0.499 121.961 122.820 -0.599 0.000 1.865 33 A HA -0.285 4.037 4.320 0.004 0.000 0.217 33 A C 2.310 179.507 177.584 -0.646 0.000 1.191 33 A CA 2.081 53.685 52.037 -0.723 0.000 0.623 33 A CB -0.658 17.506 19.000 -1.393 0.000 0.826 33 A HN 0.455 nan 8.150 nan 0.000 0.444 34 E N 0.086 119.977 120.200 -0.515 0.000 2.110 34 E HA -0.152 4.200 4.350 0.004 0.000 0.193 34 E C 2.241 178.755 176.600 -0.142 0.000 0.988 34 E CA 1.476 57.751 56.400 -0.209 0.000 0.804 34 E CB -0.152 29.478 29.700 -0.117 0.000 0.745 34 E HN 0.807 nan 8.360 nan 0.000 0.458 35 S N -0.362 115.198 115.700 -0.234 0.000 2.500 35 S HA -0.090 4.383 4.470 0.004 0.000 0.239 35 S C 1.737 176.189 174.600 -0.246 0.000 0.989 35 S CA 0.657 58.722 58.200 -0.224 0.000 0.951 35 S CB 0.301 63.331 63.200 -0.282 0.000 0.759 35 S HN 0.097 nan 8.310 nan 0.000 0.523 36 V N 0.265 120.068 119.914 -0.184 0.000 3.578 36 V HA 0.247 4.370 4.120 0.004 0.000 0.290 36 V C 1.946 178.124 176.094 0.141 0.000 1.376 36 V CA 0.095 62.335 62.300 -0.101 0.000 1.083 36 V CB -0.207 31.533 31.823 -0.137 0.000 0.911 36 V HN 0.330 nan 8.190 nan 0.000 0.433 37 K N 0.751 121.254 120.400 0.171 0.000 2.032 37 K HA -0.204 4.119 4.320 0.004 0.000 0.218 37 K C 1.866 178.596 176.600 0.217 0.000 1.054 37 K CA 2.159 58.581 56.287 0.225 0.000 0.941 37 K CB -0.552 32.062 32.500 0.190 0.000 0.720 37 K HN 0.539 nan 8.250 nan 0.000 0.449 38 G N -0.449 108.510 108.800 0.266 0.000 2.920 38 G HA2 -0.055 3.908 3.960 0.004 0.000 0.208 38 G HA3 -0.055 3.908 3.960 0.004 0.000 0.208 38 G C -0.059 174.880 174.900 0.065 0.000 1.159 38 G CA -0.002 45.160 45.100 0.102 0.000 0.784 38 G HN 0.273 nan 8.290 nan 0.000 0.535 39 H N 0.414 119.544 119.070 0.101 0.000 2.499 39 H HA 0.315 4.874 4.556 0.005 0.000 0.340 39 H C -0.501 174.877 175.328 0.084 0.000 1.148 39 H CA -0.498 55.589 56.048 0.064 0.000 1.215 39 H CB 1.754 31.523 29.762 0.013 0.000 1.529 39 H HN 0.199 nan 8.280 nan 0.000 0.510 40 E N 1.273 121.482 120.200 0.015 0.000 2.313 40 E HA -0.011 4.341 4.350 0.004 0.000 0.272 40 E C 0.644 177.163 176.600 -0.134 0.000 1.038 40 E CA -0.599 55.660 56.400 -0.235 0.000 0.863 40 E CB 1.001 30.489 29.700 -0.353 0.000 1.060 40 E HN 0.519 nan 8.360 nan 0.000 0.402 41 N N 0.580 119.191 118.700 -0.150 0.000 2.228 41 N HA -0.204 4.538 4.740 0.004 0.000 0.199 41 N C 0.413 175.877 175.510 -0.077 0.000 0.985 41 N CA 1.653 54.678 53.050 -0.041 0.000 0.909 41 N CB -0.105 38.369 38.487 -0.021 0.000 1.020 41 N HN 0.350 nan 8.380 nan 0.000 0.472 42 S N -1.330 114.221 115.700 -0.248 0.000 2.060 42 S HA 0.487 4.960 4.470 0.004 0.000 0.156 42 S C -0.258 173.920 174.600 -0.704 0.000 1.690 42 S CA -0.761 57.087 58.200 -0.587 0.000 1.238 42 S CB 1.159 64.186 63.200 -0.290 0.000 1.150 42 S HN 0.129 nan 8.310 nan 0.000 0.437 43 Q N 1.317 120.718 119.800 -0.664 0.000 2.781 43 Q HA 0.321 4.664 4.340 0.004 0.000 0.316 43 Q C -1.295 174.672 176.000 -0.054 0.000 0.768 43 Q CA -0.406 55.233 55.803 -0.273 0.000 1.035 43 Q CB 0.422 29.126 28.738 -0.057 0.000 1.466 43 Q HN 0.780 nan 8.270 nan 0.000 0.379 44 Y N 0.215 120.564 120.300 0.081 0.000 2.607 44 Y HA 0.023 4.576 4.550 0.005 0.000 0.348 44 Y C 0.867 176.799 175.900 0.053 0.000 1.261 44 Y CA -0.216 57.907 58.100 0.038 0.000 1.480 44 Y CB 0.557 39.031 38.460 0.022 0.000 1.358 44 Y HN -0.065 nan 8.280 nan 0.000 0.630 45 K N 2.257 122.772 120.400 0.191 0.000 2.379 45 K HA -0.062 4.261 4.320 0.004 0.000 0.284 45 K C 0.982 177.654 176.600 0.121 0.000 1.044 45 K CA 0.026 56.386 56.287 0.122 0.000 0.974 45 K CB 0.994 33.529 32.500 0.059 0.000 0.962 45 K HN 0.799 nan 8.250 nan 0.000 0.474 46 E N 4.030 124.290 120.200 0.099 0.000 2.072 46 E HA -0.069 4.284 4.350 0.004 0.000 0.191 46 E C -1.329 175.309 176.600 0.062 0.000 0.985 46 E CA 0.288 56.738 56.400 0.084 0.000 0.801 46 E CB -0.417 29.322 29.700 0.064 0.000 0.750 46 E HN 0.346 nan 8.360 nan 0.000 0.452 47 P HA 0.121 nan 4.420 nan 0.000 0.274 47 P C -1.178 176.149 177.300 0.045 0.000 1.291 47 P CA 0.067 63.193 63.100 0.044 0.000 0.815 47 P CB 0.324 32.047 31.700 0.038 0.000 0.897 48 I N 0.418 121.014 120.570 0.042 0.000 2.291 48 I HA 0.228 4.401 4.170 0.004 0.000 0.290 48 I C 0.673 176.813 176.117 0.039 0.000 1.050 48 I CA -0.401 60.918 61.300 0.031 0.000 1.245 48 I CB 0.407 38.416 38.000 0.015 0.000 1.405 48 I HN 0.079 nan 8.210 nan 0.000 0.478 49 S N 4.542 120.275 115.700 0.054 0.000 2.558 49 S HA -0.020 4.453 4.470 0.004 0.000 0.293 49 S C 1.485 176.139 174.600 0.089 0.000 1.292 49 S CA -0.256 57.995 58.200 0.085 0.000 1.063 49 S CB 0.442 63.722 63.200 0.134 0.000 0.831 49 S HN 0.729 nan 8.310 nan 0.000 0.499 50 E N 2.317 122.569 120.200 0.087 0.000 2.401 50 E HA -0.078 4.274 4.350 0.004 0.000 0.199 50 E C 1.645 178.338 176.600 0.156 0.000 1.023 50 E CA 0.882 57.338 56.400 0.093 0.000 0.859 50 E CB -0.660 29.082 29.700 0.069 0.000 0.780 50 E HN 0.408 nan 8.360 nan 0.000 0.523 51 S N -0.242 115.580 115.700 0.205 0.000 2.414 51 S HA 0.060 4.532 4.470 0.004 0.000 0.227 51 S C 1.683 176.578 174.600 0.492 0.000 1.022 51 S CA 0.256 58.651 58.200 0.324 0.000 0.958 51 S CB -0.017 63.341 63.200 0.263 0.000 0.797 51 S HN 0.166 nan 8.310 nan 0.000 0.493 52 I N 1.876 122.651 120.570 0.342 0.000 2.277 52 I HA -0.062 4.111 4.170 0.004 0.000 0.243 52 I C 2.161 178.387 176.117 0.181 0.000 1.094 52 I CA 1.021 62.468 61.300 0.245 0.000 1.393 52 I CB -1.614 36.431 38.000 0.075 0.000 1.078 52 I HN 0.367 nan 8.210 nan 0.000 0.417 53 N N 0.457 119.231 118.700 0.124 0.000 2.137 53 N HA -0.184 4.559 4.740 0.004 0.000 0.190 53 N C 1.920 177.480 175.510 0.082 0.000 1.017 53 N CA 1.650 54.746 53.050 0.076 0.000 0.859 53 N CB 0.173 38.691 38.487 0.050 0.000 1.002 53 N HN 0.144 nan 8.380 nan 0.000 0.428 54 S N -0.291 115.484 115.700 0.125 0.000 2.387 54 S HA -0.085 4.388 4.470 0.004 0.000 0.226 54 S C 1.665 176.301 174.600 0.059 0.000 1.026 54 S CA 0.701 58.908 58.200 0.012 0.000 0.972 54 S CB -0.156 63.001 63.200 -0.071 0.000 0.814 54 S HN 0.304 nan 8.310 nan 0.000 0.477 55 M N 1.652 121.462 119.600 0.351 0.000 2.062 55 M HA -0.009 4.474 4.480 0.004 0.000 0.259 55 M C 1.808 178.265 176.300 0.262 0.000 1.076 55 M CA 1.531 57.093 55.300 0.437 0.000 1.122 55 M CB -0.772 32.169 32.600 0.569 0.000 1.312 55 M HN 0.110 nan 8.290 nan 0.000 0.412 56 M N 1.017 120.732 119.600 0.192 0.000 2.609 56 M HA -0.268 4.215 4.480 0.004 0.000 0.261 56 M C 1.031 177.393 176.300 0.102 0.000 1.061 56 M CA 2.275 57.648 55.300 0.122 0.000 1.068 56 M CB -2.571 30.061 32.600 0.053 0.000 1.258 56 M HN 0.627 nan 8.290 nan 0.000 0.471 57 N N 0.430 119.167 118.700 0.062 0.000 2.758 57 N HA 0.220 4.963 4.740 0.004 0.000 0.293 57 N C 0.706 176.230 175.510 0.024 0.000 1.273 57 N CA -0.075 52.999 53.050 0.040 0.000 1.022 57 N CB -0.489 38.006 38.487 0.014 0.000 1.334 57 N HN 0.569 nan 8.380 nan 0.000 0.519 58 L N -1.228 120.037 121.223 0.068 0.000 2.425 58 L HA 0.355 4.698 4.340 0.004 0.000 0.215 58 L C 1.295 178.263 176.870 0.163 0.000 1.065 58 L CA 0.192 55.082 54.840 0.082 0.000 0.842 58 L CB 0.043 42.160 42.059 0.097 0.000 1.033 58 L HN 0.158 nan 8.230 nan 0.000 0.474 59 L N 0.475 121.830 121.223 0.220 0.000 2.131 59 L HA -0.157 4.186 4.340 0.004 0.000 0.210 59 L C 2.874 179.819 176.870 0.125 0.000 1.092 59 L CA 1.495 56.481 54.840 0.244 0.000 0.759 59 L CB -0.622 41.604 42.059 0.279 0.000 0.903 59 L HN 0.530 nan 8.230 nan 0.000 0.435 60 S N -0.795 114.955 115.700 0.083 0.000 2.406 60 S HA -0.185 4.287 4.470 0.004 0.000 0.228 60 S C 1.879 176.495 174.600 0.026 0.000 1.020 60 S CA 0.717 58.940 58.200 0.040 0.000 0.965 60 S CB -0.105 63.109 63.200 0.024 0.000 0.798 60 S HN 0.448 nan 8.310 nan 0.000 0.488 61 Q N 0.122 119.942 119.800 0.033 0.000 2.061 61 Q HA -0.086 4.257 4.340 0.004 0.000 0.204 61 Q C 2.072 178.081 176.000 0.015 0.000 0.984 61 Q CA 1.692 57.507 55.803 0.020 0.000 0.846 61 Q CB -0.301 28.447 28.738 0.018 0.000 0.902 61 Q HN 0.507 nan 8.270 nan 0.000 0.421 62 I N 1.154 121.735 120.570 0.019 0.000 2.113 62 I HA -0.278 3.895 4.170 0.004 0.000 0.238 62 I C 2.265 178.361 176.117 -0.035 0.000 1.070 62 I CA 1.476 62.746 61.300 -0.051 0.000 1.332 62 I CB -1.196 36.701 38.000 -0.173 0.000 1.044 62 I HN 0.216 nan 8.210 nan 0.000 0.402 63 K N 0.697 121.065 120.400 -0.052 0.000 2.077 63 K HA -0.278 4.045 4.320 0.004 0.000 0.213 63 K C 1.514 178.101 176.600 -0.023 0.000 1.051 63 K CA 2.444 58.700 56.287 -0.053 0.000 0.929 63 K CB -0.118 32.363 32.500 -0.032 0.000 0.715 63 K HN 0.294 nan 8.250 nan 0.000 0.451 64 D N -0.033 120.364 120.400 -0.005 0.000 2.312 64 D HA -0.049 4.593 4.640 0.004 0.000 0.211 64 D C 1.633 177.945 176.300 0.020 0.000 0.964 64 D CA 0.648 54.647 54.000 -0.003 0.000 0.877 64 D CB 0.071 40.866 40.800 -0.008 0.000 0.924 64 D HN 0.281 nan 8.370 nan 0.000 0.515 65 I N 0.815 121.423 120.570 0.063 0.000 2.315 65 I HA -0.228 3.945 4.170 0.004 0.000 0.248 65 I C 2.058 178.354 176.117 0.298 0.000 1.117 65 I CA 1.002 62.395 61.300 0.155 0.000 1.404 65 I CB -0.461 37.631 38.000 0.153 0.000 1.071 65 I HN 0.072 nan 8.210 nan 0.000 0.419 66 T N 0.002 114.682 114.554 0.211 0.000 2.529 66 T HA -0.314 4.039 4.350 0.004 0.000 0.261 66 T C 1.421 176.158 174.700 0.062 0.000 1.110 66 T CA 1.145 63.288 62.100 0.071 0.000 1.192 66 T CB -0.765 68.024 68.868 -0.132 0.000 0.864 66 T HN 0.373 nan 8.240 nan 0.000 0.407 67 Q N 2.121 121.915 119.800 -0.009 0.000 2.536 67 Q HA -0.033 4.310 4.340 0.004 0.000 0.207 67 Q C 1.197 177.175 176.000 -0.036 0.000 0.940 67 Q CA 0.561 56.344 55.803 -0.033 0.000 1.020 67 Q CB -0.494 28.218 28.738 -0.043 0.000 1.019 67 Q HN 0.742 nan 8.270 nan 0.000 0.554 68 K N -2.040 118.341 120.400 -0.032 0.000 2.609 68 K HA 0.125 4.447 4.320 0.004 0.000 0.195 68 K C -0.812 175.573 176.600 -0.359 0.000 1.144 68 K CA -0.322 55.867 56.287 -0.163 0.000 1.084 68 K CB 0.500 32.881 32.500 -0.198 0.000 0.877 68 K HN 0.084 nan 8.250 nan 0.000 0.540 69 H N 2.412 121.544 119.070 0.103 0.000 2.541 69 H HA 0.307 4.866 4.556 0.004 0.000 0.246 69 H C -2.617 172.799 175.328 0.148 0.000 1.341 69 H CA -1.610 54.526 56.048 0.147 0.000 1.469 69 H CB 1.182 31.079 29.762 0.224 0.000 1.472 69 H HN 0.209 nan 8.280 nan 0.000 0.503 70 P HA 0.015 nan 4.420 nan 0.000 0.274 70 P C 0.073 177.413 177.300 0.066 0.000 1.231 70 P CA -0.285 62.834 63.100 0.033 0.000 0.790 70 P CB 1.608 33.302 31.700 -0.010 0.000 0.951 71 V N 3.049 122.953 119.914 -0.017 0.000 2.732 71 V HA 0.206 4.328 4.120 0.004 0.000 0.297 71 V C 0.829 176.897 176.094 -0.044 0.000 1.060 71 V CA -0.246 62.041 62.300 -0.023 0.000 1.038 71 V CB 0.592 32.338 31.823 -0.128 0.000 1.003 71 V HN 0.364 nan 8.190 nan 0.000 0.481 72 I N 5.232 125.783 120.570 -0.032 0.000 2.382 72 I HA 0.532 4.705 4.170 0.004 0.000 0.285 72 I C -0.189 175.903 176.117 -0.043 0.000 1.007 72 I CA 0.034 61.318 61.300 -0.026 0.000 1.142 72 I CB 0.732 38.732 38.000 0.000 0.000 1.289 72 I HN 0.923 nan 8.210 nan 0.000 0.453 79 R N 0.841 121.033 120.500 -0.514 0.000 2.280 79 R HA 0.067 4.410 4.340 0.004 0.000 0.207 79 R C 0.140 176.368 176.300 -0.119 0.000 1.043 79 R CA 0.781 56.710 56.100 -0.286 0.000 1.006 79 R CB -0.573 29.496 30.300 -0.384 0.000 0.885 79 R HN 0.368 nan 8.270 nan 0.000 0.467 80 F N 0.624 120.750 119.950 0.295 0.000 2.461 80 F HA 0.652 5.185 4.527 0.009 0.000 0.332 80 F C 1.162 177.133 175.800 0.286 0.000 1.073 80 F CA -1.753 56.390 58.000 0.238 0.000 1.017 80 F CB -0.550 38.533 39.000 0.138 0.000 1.301 80 F HN -0.126 nan 8.300 nan 0.000 0.492 81 G N 0.298 109.370 108.800 0.454 0.000 2.559 81 G HA2 0.249 4.212 3.960 0.004 0.000 0.235 81 G HA3 0.249 4.212 3.960 0.004 0.000 0.235 81 G C -0.560 174.498 174.900 0.263 0.000 1.266 81 G CA -0.742 44.552 45.100 0.323 0.000 0.847 81 G HN 0.442 nan 8.290 nan 0.000 0.583 82 K N 1.130 121.665 120.400 0.224 0.000 2.159 82 K HA 0.209 4.532 4.320 0.004 0.000 0.266 82 K C 1.546 178.253 176.600 0.178 0.000 0.975 82 K CA -0.597 55.793 56.287 0.173 0.000 0.865 82 K CB 1.847 34.428 32.500 0.136 0.000 1.087 82 K HN 0.294 nan 8.250 nan 0.000 0.446 83 V N 0.213 120.205 119.914 0.129 0.000 2.407 83 V HA -0.232 3.890 4.120 0.004 0.000 0.248 83 V C 1.543 177.698 176.094 0.102 0.000 1.055 83 V CA 1.344 63.707 62.300 0.104 0.000 1.049 83 V CB -0.705 31.158 31.823 0.067 0.000 0.662 83 V HN 0.669 nan 8.190 nan 0.000 0.455 84 E N 0.575 120.853 120.200 0.130 0.000 2.236 84 E HA -0.282 4.070 4.350 0.004 0.000 0.205 84 E C 1.661 178.242 176.600 -0.032 0.000 1.028 84 E CA 1.986 58.470 56.400 0.140 0.000 0.827 84 E CB -0.753 29.131 29.700 0.307 0.000 0.735 84 E HN 0.732 nan 8.360 nan 0.000 0.470 85 F N 1.075 120.810 119.950 -0.358 0.000 2.154 85 F HA -0.270 4.259 4.527 0.002 0.000 0.301 85 F C 2.008 177.728 175.800 -0.133 0.000 1.087 85 F CA 1.774 59.450 58.000 -0.540 0.000 1.274 85 F CB -0.015 38.761 39.000 -0.373 0.000 1.009 85 F HN -0.117 nan 8.300 nan 0.000 0.485 86 R N 0.223 120.687 120.500 -0.061 0.000 2.075 86 R HA -0.144 4.198 4.340 0.004 0.000 0.232 86 R C 2.055 178.251 176.300 -0.173 0.000 1.126 86 R CA 1.508 57.534 56.100 -0.124 0.000 0.963 86 R CB -0.663 29.608 30.300 -0.048 0.000 0.858 86 R HN 0.329 nan 8.270 nan 0.000 0.435 87 D N 0.516 120.806 120.400 -0.184 0.000 2.126 87 D HA -0.235 4.408 4.640 0.004 0.000 0.190 87 D C 1.685 177.578 176.300 -0.679 0.000 1.001 87 D CA 1.492 55.297 54.000 -0.326 0.000 0.841 87 D CB -0.295 40.368 40.800 -0.227 0.000 0.949 87 D HN 0.133 nan 8.370 nan 0.000 0.446 88 F N 1.067 120.516 119.950 -0.835 0.000 2.069 88 F HA -0.303 4.226 4.527 0.003 0.000 0.298 88 F C 2.426 177.918 175.800 -0.514 0.000 1.113 88 F CA 1.434 59.012 58.000 -0.703 0.000 1.214 88 F CB -0.969 37.737 39.000 -0.489 0.000 0.978 88 F HN -0.029 nan 8.300 nan 0.000 0.474 89 Y N 1.352 121.053 120.300 -0.999 0.000 2.151 89 Y HA -0.301 4.252 4.550 0.005 0.000 0.284 89 Y C 2.187 177.755 175.900 -0.554 0.000 1.166 89 Y CA 2.229 59.790 58.100 -0.898 0.000 1.163 89 Y CB -0.615 37.438 38.460 -0.679 0.000 0.974 89 Y HN 0.144 nan 8.280 nan 0.000 0.511 90 D N -0.248 120.049 120.400 -0.171 0.000 2.269 90 D HA -0.137 4.506 4.640 0.004 0.000 0.208 90 D C 1.891 178.068 176.300 -0.206 0.000 0.963 90 D CA 1.224 55.159 54.000 -0.109 0.000 0.864 90 D CB -0.103 40.680 40.800 -0.029 0.000 0.936 90 D HN 0.588 nan 8.370 nan 0.000 0.505 91 E N 0.205 120.235 120.200 -0.283 0.000 2.158 91 E HA -0.086 4.266 4.350 0.004 0.000 0.191 91 E C 2.021 178.466 176.600 -0.259 0.000 0.982 91 E CA 0.334 56.615 56.400 -0.198 0.000 0.823 91 E CB 0.293 29.948 29.700 -0.075 0.000 0.766 91 E HN -0.055 nan 8.360 nan 0.000 0.468 92 V N 0.326 119.962 119.914 -0.464 0.000 2.332 92 V HA -0.257 3.865 4.120 0.004 0.000 0.248 92 V C 2.326 178.264 176.094 -0.260 0.000 1.055 92 V CA 1.940 64.005 62.300 -0.391 0.000 1.038 92 V CB -0.587 30.903 31.823 -0.556 0.000 0.651 92 V HN 0.238 nan 8.190 nan 0.000 0.450 93 S N -1.033 114.471 115.700 -0.327 0.000 2.383 93 S HA -0.138 4.334 4.470 0.004 0.000 0.227 93 S C 2.103 176.636 174.600 -0.112 0.000 1.026 93 S CA 1.140 59.213 58.200 -0.211 0.000 0.981 93 S CB -0.305 62.776 63.200 -0.198 0.000 0.818 93 S HN 0.467 nan 8.310 nan 0.000 0.472 94 R N 0.871 121.306 120.500 -0.108 0.000 2.237 94 R HA 0.125 4.468 4.340 0.004 0.000 0.219 94 R C 1.104 177.375 176.300 -0.049 0.000 1.080 94 R CA 0.812 56.874 56.100 -0.062 0.000 0.995 94 R CB -0.026 30.242 30.300 -0.053 0.000 0.875 94 R HN 0.435 nan 8.270 nan 0.000 0.462 95 N N -1.344 117.321 118.700 -0.058 0.000 2.211 95 N HA -0.024 4.719 4.740 0.004 0.000 0.216 95 N C 1.218 176.724 175.510 -0.006 0.000 1.240 95 N CA 0.512 53.544 53.050 -0.031 0.000 0.895 95 N CB 0.628 39.093 38.487 -0.036 0.000 1.102 95 N HN 0.036 nan 8.380 nan 0.000 0.498 96 S N 2.123 117.823 115.700 -0.001 0.000 2.429 96 S HA -0.302 4.170 4.470 0.004 0.000 0.251 96 S C 1.904 176.537 174.600 0.055 0.000 1.104 96 S CA 1.275 59.503 58.200 0.048 0.000 1.130 96 S CB -0.489 62.735 63.200 0.040 0.000 1.000 96 S HN 0.314 nan 8.310 nan 0.000 0.449 97 R N 1.287 121.806 120.500 0.031 0.000 2.060 97 R HA 0.062 4.405 4.340 0.004 0.000 0.225 97 R C 2.574 178.889 176.300 0.025 0.000 1.155 97 R CA 1.236 57.356 56.100 0.032 0.000 0.930 97 R CB -0.410 29.900 30.300 0.018 0.000 0.829 97 R HN 0.367 nan 8.270 nan 0.000 0.433 98 K N 1.211 121.617 120.400 0.010 0.000 2.148 98 K HA -0.256 4.067 4.320 0.004 0.000 0.213 98 K C 1.811 178.413 176.600 0.002 0.000 1.050 98 K CA 1.996 58.284 56.287 0.002 0.000 0.932 98 K CB -0.300 32.197 32.500 -0.005 0.000 0.717 98 K HN 0.239 nan 8.250 nan 0.000 0.462 99 I N 0.477 121.055 120.570 0.013 0.000 2.235 99 I HA -0.257 3.916 4.170 0.004 0.000 0.241 99 I C 2.547 178.668 176.117 0.007 0.000 1.085 99 I CA 0.630 61.936 61.300 0.010 0.000 1.378 99 I CB -0.343 37.679 38.000 0.037 0.000 1.076 99 I HN 0.082 nan 8.210 nan 0.000 0.415 100 L N 0.690 121.955 121.223 0.070 0.000 1.997 100 L HA -0.279 4.064 4.340 0.004 0.000 0.216 100 L C 2.840 179.759 176.870 0.082 0.000 1.074 100 L CA 1.650 56.575 54.840 0.142 0.000 0.763 100 L CB -0.595 41.581 42.059 0.196 0.000 0.890 100 L HN 0.240 nan 8.230 nan 0.000 0.434 101 R N 0.556 121.088 120.500 0.054 0.000 2.091 101 R HA -0.186 4.156 4.340 0.004 0.000 0.238 101 R C 2.466 178.756 176.300 -0.017 0.000 1.136 101 R CA 2.060 58.179 56.100 0.032 0.000 0.959 101 R CB -0.613 29.697 30.300 0.017 0.000 0.856 101 R HN 0.506 nan 8.270 nan 0.000 0.437 102 S N -0.521 115.149 115.700 -0.050 0.000 2.423 102 S HA -0.042 4.431 4.470 0.004 0.000 0.231 102 S C 1.460 175.977 174.600 -0.138 0.000 1.014 102 S CA 0.878 59.035 58.200 -0.071 0.000 0.965 102 S CB -0.108 63.057 63.200 -0.059 0.000 0.785 102 S HN 0.319 nan 8.310 nan 0.000 0.495 103 E N 0.616 120.658 120.200 -0.262 0.000 2.250 103 E HA 0.264 4.617 4.350 0.004 0.000 0.192 103 E C -0.347 175.846 176.600 -0.678 0.000 0.986 103 E CA 0.390 56.461 56.400 -0.548 0.000 0.849 103 E CB 0.003 29.214 29.700 -0.815 0.000 0.797 103 E HN 0.742 nan 8.360 nan 0.000 0.482 104 F N 1.274 121.214 119.950 -0.016 0.000 2.622 104 F HA 0.239 4.768 4.527 0.004 0.000 0.338 104 F C -1.582 174.188 175.800 -0.050 0.000 1.334 104 F CA -1.779 56.194 58.000 -0.046 0.000 1.179 104 F CB 1.690 40.647 39.000 -0.072 0.000 1.471 104 F HN -0.114 nan 8.300 nan 0.000 0.576 105 P HA -0.210 nan 4.420 nan 0.000 0.219 105 P C 1.759 179.078 177.300 0.032 0.000 1.146 105 P CA 1.554 64.680 63.100 0.045 0.000 0.808 105 P CB 0.120 31.832 31.700 0.020 0.000 0.779 106 S N -0.204 115.518 115.700 0.037 0.000 2.400 106 S HA -0.124 4.348 4.470 0.004 0.000 0.232 106 S C 1.115 175.685 174.600 -0.050 0.000 1.025 106 S CA 0.494 58.686 58.200 -0.012 0.000 0.993 106 S CB -1.583 61.602 63.200 -0.026 0.000 0.808 106 S HN 0.060 nan 8.310 nan 0.000 0.478 107 L N 2.873 124.065 121.223 -0.052 0.000 2.456 107 L HA 0.272 4.614 4.340 0.004 0.000 0.272 107 L C 0.929 177.741 176.870 -0.098 0.000 1.189 107 L CA -0.359 54.409 54.840 -0.119 0.000 0.846 107 L CB 0.333 42.319 42.059 -0.121 0.000 1.111 107 L HN 0.281 nan 8.230 nan 0.000 0.475 108 T N -2.669 111.798 114.554 -0.145 0.000 2.874 108 T HA 0.166 4.518 4.350 0.004 0.000 0.281 108 T C 0.652 175.298 174.700 -0.090 0.000 0.994 108 T CA -0.878 61.157 62.100 -0.107 0.000 1.015 108 T CB 1.140 69.933 68.868 -0.124 0.000 1.028 108 T HN 0.525 nan 8.240 nan 0.000 0.523 109 D N 0.843 121.209 120.400 -0.057 0.000 2.133 109 D HA -0.135 4.508 4.640 0.004 0.000 0.195 109 D C 1.820 178.095 176.300 -0.042 0.000 0.997 109 D CA 1.423 55.400 54.000 -0.038 0.000 0.840 109 D CB -0.374 40.412 40.800 -0.023 0.000 0.947 109 D HN 0.715 nan 8.370 nan 0.000 0.452 110 E N 0.522 120.689 120.200 -0.055 0.000 2.118 110 E HA -0.167 4.186 4.350 0.004 0.000 0.195 110 E C 2.118 178.686 176.600 -0.053 0.000 0.992 110 E CA 1.077 57.453 56.400 -0.040 0.000 0.804 110 E CB -0.174 29.499 29.700 -0.045 0.000 0.741 110 E HN 0.476 nan 8.360 nan 0.000 0.458 111 Q N -0.550 119.154 119.800 -0.159 0.000 2.376 111 Q HA 0.122 4.465 4.340 0.004 0.000 0.206 111 Q C 2.096 178.039 176.000 -0.095 0.000 0.921 111 Q CA 0.291 55.922 55.803 -0.286 0.000 0.911 111 Q CB 0.229 28.513 28.738 -0.757 0.000 1.032 111 Q HN 0.279 nan 8.270 nan 0.000 0.510 112 L N 0.481 121.672 121.223 -0.052 0.000 2.072 112 L HA -0.145 4.198 4.340 0.004 0.000 0.205 112 L C 2.243 179.148 176.870 0.059 0.000 1.079 112 L CA 0.895 55.748 54.840 0.021 0.000 0.752 112 L CB -0.253 41.816 42.059 0.016 0.000 0.906 112 L HN 0.156 nan 8.230 nan 0.000 0.436 113 E N 0.315 120.539 120.200 0.040 0.000 2.114 113 E HA -0.310 4.043 4.350 0.004 0.000 0.199 113 E C 2.158 178.814 176.600 0.093 0.000 1.008 113 E CA 1.572 58.002 56.400 0.049 0.000 0.810 113 E CB -0.039 29.682 29.700 0.036 0.000 0.739 113 E HN 0.247 nan 8.360 nan 0.000 0.456 114 Q N -0.830 119.071 119.800 0.169 0.000 2.230 114 Q HA 0.072 4.414 4.340 0.004 0.000 0.202 114 Q C 1.880 178.162 176.000 0.470 0.000 0.963 114 Q CA 0.926 56.922 55.803 0.322 0.000 0.866 114 Q CB 0.125 29.145 28.738 0.471 0.000 0.931 114 Q HN 0.345 nan 8.270 nan 0.000 0.452 115 L N -0.879 120.561 121.223 0.362 0.000 2.253 115 L HA 0.017 4.359 4.340 0.004 0.000 0.205 115 L C 2.167 179.225 176.870 0.313 0.000 1.078 115 L CA 0.826 55.911 54.840 0.409 0.000 0.805 115 L CB -0.385 41.816 42.059 0.236 0.000 0.963 115 L HN 0.192 nan 8.230 nan 0.000 0.459 116 S N 0.639 116.435 115.700 0.160 0.000 2.420 116 S HA -0.188 4.284 4.470 0.004 0.000 0.237 116 S C 1.908 176.509 174.600 0.002 0.000 1.023 116 S CA 1.013 59.265 58.200 0.087 0.000 0.991 116 S CB -0.572 62.652 63.200 0.040 0.000 0.792 116 S HN 0.260 nan 8.310 nan 0.000 0.488 117 I N 0.773 121.261 120.570 -0.136 0.000 2.252 117 I HA -0.100 4.072 4.170 0.004 0.000 0.245 117 I C 2.339 178.190 176.117 -0.443 0.000 1.102 117 I CA 1.129 62.165 61.300 -0.440 0.000 1.385 117 I CB -1.997 35.472 38.000 -0.884 0.000 1.064 117 I HN 0.266 nan 8.210 nan 0.000 0.414 118 Y N 0.691 120.918 120.300 -0.122 0.000 2.181 118 Y HA -0.200 4.354 4.550 0.006 0.000 0.288 118 Y C 2.524 178.452 175.900 0.047 0.000 1.146 118 Y CA 0.860 58.943 58.100 -0.029 0.000 1.164 118 Y CB -0.806 37.679 38.460 0.042 0.000 0.982 118 Y HN 0.066 nan 8.280 nan 0.000 0.515 119 L N 0.688 122.050 121.223 0.232 0.000 2.083 119 L HA -0.202 4.141 4.340 0.004 0.000 0.209 119 L C 1.389 178.412 176.870 0.254 0.000 1.083 119 L CA 1.842 56.847 54.840 0.275 0.000 0.752 119 L CB -0.986 41.246 42.059 0.288 0.000 0.899 119 L HN 0.092 nan 8.230 nan 0.000 0.433 120 D N -0.052 120.412 120.400 0.107 0.000 2.178 120 D HA -0.129 4.514 4.640 0.004 0.000 0.201 120 D C 0.990 177.338 176.300 0.080 0.000 0.980 120 D CA 1.299 55.304 54.000 0.009 0.000 0.842 120 D CB 0.044 40.795 40.800 -0.081 0.000 0.948 120 D HN 0.528 nan 8.370 nan 0.000 0.472 121 E N -0.397 119.882 120.200 0.131 0.000 2.815 121 E HA 0.226 4.578 4.350 0.004 0.000 0.211 121 E C 0.135 176.862 176.600 0.211 0.000 1.004 121 E CA -0.029 56.535 56.400 0.274 0.000 1.173 121 E CB 0.892 30.766 29.700 0.290 0.000 1.163 121 E HN -0.056 nan 8.360 nan 0.000 0.449 122 S N -0.383 115.248 115.700 -0.115 0.000 2.577 122 S HA 0.079 4.552 4.470 0.004 0.000 0.219 122 S C 0.447 174.873 174.600 -0.291 0.000 0.962 122 S CA -0.155 57.903 58.200 -0.238 0.000 0.921 122 S CB -0.093 62.843 63.200 -0.441 0.000 0.789 122 S HN 0.460 nan 8.310 nan 0.000 0.497 123 W N 1.084 122.743 121.300 0.598 0.000 2.714 123 W HA 0.545 5.207 4.660 0.003 0.000 0.353 123 W C 0.918 177.855 176.519 0.697 0.000 0.999 123 W CA -0.138 57.599 57.345 0.653 0.000 1.629 123 W CB 0.280 30.139 29.460 0.664 0.000 1.106 123 W HN 0.256 nan 8.180 nan 0.000 0.545 124 G N 1.299 110.366 108.800 0.446 0.000 2.371 124 G HA2 -0.123 3.839 3.960 0.004 0.000 0.663 124 G HA3 -0.123 3.839 3.960 0.004 0.000 0.663 124 G C -1.655 173.343 174.900 0.164 0.000 1.311 124 G CA -1.113 43.891 45.100 -0.160 0.000 0.985 124 G HN 0.050 nan 8.290 nan 0.000 0.566 125 N N -0.670 118.054 118.700 0.039 0.000 2.430 125 N HA 0.562 5.305 4.740 0.004 0.000 0.292 125 N C 1.222 176.812 175.510 0.134 0.000 1.051 125 N CA -0.052 53.112 53.050 0.189 0.000 0.917 125 N CB 1.494 40.079 38.487 0.163 0.000 1.164 125 N HN 0.803 nan 8.380 nan 0.000 0.484 126 K N 3.077 123.417 120.400 -0.100 0.000 2.211 126 K HA 0.014 4.337 4.320 0.004 0.000 0.201 126 K C 1.868 178.422 176.600 -0.076 0.000 1.052 126 K CA 0.631 56.797 56.287 -0.201 0.000 0.973 126 K CB 0.029 31.961 32.500 -0.947 0.000 0.766 126 K HN 0.533 nan 8.250 nan 0.000 0.466 127 R N 0.974 121.430 120.500 -0.073 0.000 2.066 127 R HA 0.017 4.359 4.340 0.004 0.000 0.232 127 R C 1.997 178.292 176.300 -0.008 0.000 1.131 127 R CA 1.436 57.514 56.100 -0.035 0.000 0.955 127 R CB -0.159 30.125 30.300 -0.026 0.000 0.851 127 R HN 0.143 nan 8.270 nan 0.000 0.432 128 R N 0.262 120.763 120.500 0.002 0.000 2.275 128 R HA 0.183 4.526 4.340 0.004 0.000 0.199 128 R C 0.365 176.673 176.300 0.013 0.000 0.989 128 R CA 0.700 56.806 56.100 0.011 0.000 1.016 128 R CB -0.209 30.101 30.300 0.017 0.000 0.918 128 R HN 0.298 nan 8.270 nan 0.000 0.473 129 I N 3.050 123.620 120.570 -0.000 0.000 6.347 129 I HA -0.316 3.857 4.170 0.004 0.000 0.126 129 I C -0.783 175.265 176.117 -0.115 0.000 1.576 129 I CA 0.623 61.854 61.300 -0.114 0.000 2.463 129 I CB -1.741 36.235 38.000 -0.040 0.000 2.990 129 I HN 0.330 nan 8.210 nan 0.000 0.281 130 D N 1.914 122.262 120.400 -0.086 0.000 2.592 130 D HA 0.661 5.304 4.640 0.004 0.000 0.263 130 D C -0.935 175.365 176.300 -0.001 0.000 1.132 130 D CA -0.771 53.240 54.000 0.018 0.000 0.996 130 D CB 1.498 42.347 40.800 0.083 0.000 1.442 130 D HN 0.158 nan 8.370 nan 0.000 0.486 131 Y N -0.704 119.606 120.300 0.016 0.000 2.504 131 Y HA 0.609 5.161 4.550 0.003 0.000 0.344 131 Y C -0.553 175.531 175.900 0.306 0.000 1.023 131 Y CA -0.337 57.764 58.100 0.001 0.000 1.020 131 Y CB 2.036 40.500 38.460 0.007 0.000 1.282 131 Y HN 0.802 nan 8.280 nan 0.000 0.454 132 G N 0.597 109.494 108.800 0.161 0.000 2.870 132 G HA2 0.324 4.286 3.960 0.004 0.000 0.299 132 G HA3 0.324 4.286 3.960 0.004 0.000 0.299 132 G C -0.187 174.735 174.900 0.037 0.000 1.324 132 G CA -0.377 44.829 45.100 0.177 0.000 0.808 132 G HN 0.855 nan 8.290 nan 0.000 0.535 133 S N -1.212 114.561 115.700 0.122 0.000 2.489 133 S HA 0.081 4.553 4.470 0.004 0.000 0.228 133 S C 2.198 176.852 174.600 0.090 0.000 0.995 133 S CA 1.463 59.781 58.200 0.197 0.000 0.934 133 S CB -0.079 63.277 63.200 0.261 0.000 0.771 133 S HN 1.105 nan 8.310 nan 0.000 0.522 134 G N 1.164 109.922 108.800 -0.069 0.000 2.448 134 G HA2 -0.106 3.857 3.960 0.004 0.000 0.218 134 G HA3 -0.106 3.857 3.960 0.004 0.000 0.218 134 G C 1.367 176.118 174.900 -0.248 0.000 1.135 134 G CA 0.536 45.536 45.100 -0.168 0.000 0.784 134 G HN 0.661 nan 8.290 nan 0.000 0.543 135 H N -0.044 118.936 119.070 -0.150 0.000 2.470 135 H HA 0.027 4.586 4.556 0.004 0.000 0.289 135 H C 2.175 177.559 175.328 0.093 0.000 1.033 135 H CA 1.162 57.139 56.048 -0.119 0.000 1.331 135 H CB 0.228 29.755 29.762 -0.392 0.000 1.414 135 H HN 0.527 nan 8.280 nan 0.000 0.545 136 E N 1.117 121.475 120.200 0.263 0.000 2.274 136 E HA -0.104 4.249 4.350 0.004 0.000 0.194 136 E C 2.027 178.900 176.600 0.454 0.000 0.996 136 E CA 0.132 56.864 56.400 0.553 0.000 0.840 136 E CB 0.164 30.285 29.700 0.702 0.000 0.772 136 E HN 0.206 nan 8.360 nan 0.000 0.491 137 L N 1.618 123.035 121.223 0.323 0.000 2.068 137 L HA -0.073 4.270 4.340 0.004 0.000 0.204 137 L C 1.731 178.762 176.870 0.268 0.000 1.076 137 L CA 1.510 56.546 54.840 0.327 0.000 0.753 137 L CB -0.644 41.549 42.059 0.223 0.000 0.910 137 L HN 0.037 nan 8.230 nan 0.000 0.439 138 N N -0.381 118.427 118.700 0.179 0.000 2.091 138 N HA -0.298 4.445 4.740 0.004 0.000 0.193 138 N C 1.832 177.513 175.510 0.285 0.000 1.021 138 N CA 1.902 55.094 53.050 0.236 0.000 0.862 138 N CB -0.693 37.921 38.487 0.212 0.000 1.018 138 N HN 0.408 nan 8.380 nan 0.000 0.429 139 F N 1.371 121.376 119.950 0.092 0.000 2.134 139 F HA -0.067 4.462 4.527 0.004 0.000 0.299 139 F C 2.226 178.087 175.800 0.102 0.000 1.097 139 F CA 1.063 59.047 58.000 -0.027 0.000 1.264 139 F CB -0.102 38.641 39.000 -0.428 0.000 1.001 139 F HN -0.077 nan 8.300 nan 0.000 0.479 140 M N -0.962 118.796 119.600 0.263 0.000 2.159 140 M HA -0.229 4.254 4.480 0.004 0.000 0.263 140 M C 2.468 178.968 176.300 0.333 0.000 1.063 140 M CA 1.068 56.544 55.300 0.294 0.000 1.110 140 M CB -1.985 30.892 32.600 0.463 0.000 1.374 140 M HN 0.265 nan 8.290 nan 0.000 0.411 141 C N 0.236 119.730 119.300 0.324 0.000 2.429 141 C HA -0.164 4.298 4.460 0.004 0.000 0.277 141 C C 2.859 177.805 174.990 -0.073 0.000 1.262 141 C CA 0.741 59.863 59.018 0.173 0.000 1.733 141 C CB -1.216 26.484 27.740 -0.066 0.000 2.010 141 C HN 0.547 nan 8.230 nan 0.000 0.483 142 L N 0.277 121.437 121.223 -0.106 0.000 1.994 142 L HA -0.106 4.236 4.340 0.004 0.000 0.208 142 L C 2.256 179.020 176.870 -0.176 0.000 1.071 142 L CA 1.849 56.602 54.840 -0.145 0.000 0.745 142 L CB -0.776 41.236 42.059 -0.079 0.000 0.892 142 L HN 0.132 nan 8.230 nan 0.000 0.431 143 L N -0.974 120.147 121.223 -0.170 0.000 2.051 143 L HA -0.295 4.047 4.340 0.004 0.000 0.214 143 L C 2.424 179.304 176.870 0.017 0.000 1.076 143 L CA 2.014 56.858 54.840 0.006 0.000 0.758 143 L CB -1.363 40.712 42.059 0.026 0.000 0.890 143 L HN 0.472 nan 8.230 nan 0.000 0.433 144 Y N -0.334 119.784 120.300 -0.304 0.000 2.373 144 Y HA -0.045 4.508 4.550 0.004 0.000 0.293 144 Y C 2.251 177.734 175.900 -0.695 0.000 1.129 144 Y CA 1.339 59.038 58.100 -0.668 0.000 1.226 144 Y CB -0.341 37.805 38.460 -0.524 0.000 1.000 144 Y HN 0.141 nan 8.280 nan 0.000 0.549 145 G N 0.002 108.233 108.800 -0.947 0.000 2.394 145 G HA2 -0.192 3.771 3.960 0.004 0.000 0.215 145 G HA3 -0.192 3.771 3.960 0.004 0.000 0.215 145 G C 1.434 175.782 174.900 -0.919 0.000 1.165 145 G CA 0.842 44.873 45.100 -1.781 0.000 0.784 145 G HN 0.284 nan 8.290 nan 0.000 0.535 146 L N -0.034 120.865 121.223 -0.541 0.000 2.012 146 L HA -0.082 4.261 4.340 0.004 0.000 0.210 146 L C 2.459 179.053 176.870 -0.461 0.000 1.073 146 L CA 1.135 55.658 54.840 -0.529 0.000 0.748 146 L CB -1.553 40.156 42.059 -0.584 0.000 0.891 146 L HN 0.366 nan 8.230 nan 0.000 0.431 147 Y N 1.031 121.071 120.300 -0.433 0.000 2.081 147 Y HA -0.309 4.243 4.550 0.004 0.000 0.280 147 Y C 2.805 178.390 175.900 -0.525 0.000 1.163 147 Y CA 1.900 59.771 58.100 -0.382 0.000 1.135 147 Y CB -0.550 37.610 38.460 -0.500 0.000 0.970 147 Y HN 0.361 nan 8.280 nan 0.000 0.498 148 S N -1.809 113.376 115.700 -0.858 0.000 2.558 148 S HA -0.044 4.429 4.470 0.004 0.000 0.217 148 S C 0.815 174.967 174.600 -0.746 0.000 0.975 148 S CA 0.151 57.769 58.200 -0.971 0.000 0.912 148 S CB -0.792 61.795 63.200 -1.022 0.000 0.776 148 S HN 0.400 nan 8.310 nan 0.000 0.526 149 Y N 1.982 121.974 120.300 -0.514 0.000 2.625 149 Y HA 0.488 5.041 4.550 0.004 0.000 0.285 149 Y C 1.718 177.406 175.900 -0.353 0.000 1.168 149 Y CA -1.064 56.807 58.100 -0.382 0.000 1.250 149 Y CB -0.233 38.015 38.460 -0.353 0.000 1.130 149 Y HN 0.375 nan 8.280 nan 0.000 0.526 150 G N -0.238 108.402 108.800 -0.266 0.000 2.143 150 G HA2 -0.284 3.678 3.960 0.004 0.000 0.249 150 G HA3 -0.284 3.678 3.960 0.004 0.000 0.249 150 G C 0.982 175.737 174.900 -0.243 0.000 0.981 150 G CA 0.585 45.550 45.100 -0.225 0.000 0.665 150 G HN 0.302 nan 8.290 nan 0.000 0.528 151 I N -0.545 119.797 120.570 -0.381 0.000 2.277 151 I HA 0.233 4.406 4.170 0.004 0.000 0.243 151 I C 1.449 177.222 176.117 -0.574 0.000 1.094 151 I CA 0.963 61.906 61.300 -0.595 0.000 1.393 151 I CB -0.721 36.670 38.000 -1.015 0.000 1.078 151 I HN 0.209 nan 8.210 nan 0.000 0.417 152 F N 0.364 120.270 119.950 -0.073 0.000 2.440 152 F HA 0.331 4.860 4.527 0.004 0.000 0.328 152 F C 0.488 176.331 175.800 0.072 0.000 1.070 152 F CA -0.896 57.109 58.000 0.009 0.000 1.011 152 F CB 0.864 39.881 39.000 0.028 0.000 1.226 152 F HN -0.129 nan 8.300 nan 0.000 0.491 153 N N 1.565 120.427 118.700 0.270 0.000 2.407 153 N HA 0.291 5.033 4.740 0.004 0.000 0.277 153 N C 0.675 176.270 175.510 0.142 0.000 0.995 153 N CA -0.427 52.744 53.050 0.202 0.000 0.903 153 N CB 1.048 39.606 38.487 0.117 0.000 1.218 153 N HN 0.578 nan 8.380 nan 0.000 0.487 154 L N 1.424 122.732 121.223 0.141 0.000 2.010 154 L HA -0.293 4.050 4.340 0.004 0.000 0.219 154 L C 1.766 178.633 176.870 -0.005 0.000 1.077 154 L CA 1.775 56.622 54.840 0.012 0.000 0.773 154 L CB -1.095 40.972 42.059 0.014 0.000 0.892 154 L HN 0.642 nan 8.230 nan 0.000 0.436 155 S N 0.948 116.665 115.700 0.028 0.000 2.381 155 S HA -0.229 4.244 4.470 0.004 0.000 0.230 155 S C 1.224 175.825 174.600 0.001 0.000 1.052 155 S CA 2.178 60.387 58.200 0.014 0.000 1.068 155 S CB -0.518 62.699 63.200 0.028 0.000 0.918 155 S HN 0.701 nan 8.310 nan 0.000 0.448 156 N N -0.793 117.915 118.700 0.012 0.000 2.143 156 N HA 0.189 4.931 4.740 0.004 0.000 0.222 156 N C -0.155 175.352 175.510 -0.005 0.000 1.264 156 N CA 0.041 53.095 53.050 0.008 0.000 0.897 156 N CB 0.241 38.744 38.487 0.028 0.000 1.092 156 N HN 0.118 nan 8.380 nan 0.000 0.516 157 D N -0.251 120.139 120.400 -0.018 0.000 2.455 157 D HA -0.015 4.628 4.640 0.004 0.000 0.228 157 D C 1.762 177.959 176.300 -0.172 0.000 1.070 157 D CA 0.675 54.637 54.000 -0.064 0.000 0.881 157 D CB 0.168 40.979 40.800 0.019 0.000 1.087 157 D HN 0.216 nan 8.370 nan 0.000 0.498 158 S N 0.344 115.940 115.700 -0.174 0.000 2.372 158 S HA -0.218 4.254 4.470 0.004 0.000 0.227 158 S C 1.943 176.355 174.600 -0.313 0.000 1.044 158 S CA 2.103 60.136 58.200 -0.277 0.000 1.050 158 S CB -0.782 62.261 63.200 -0.261 0.000 0.901 158 S HN 0.088 nan 8.310 nan 0.000 0.447 159 T N 2.014 116.416 114.554 -0.255 0.000 2.915 159 T HA 0.070 4.422 4.350 0.004 0.000 0.269 159 T C 1.546 176.118 174.700 -0.213 0.000 1.071 159 T CA 1.260 63.188 62.100 -0.287 0.000 1.132 159 T CB -0.454 68.225 68.868 -0.315 0.000 0.878 159 T HN 0.489 nan 8.240 nan 0.000 0.479 160 N N 0.845 119.449 118.700 -0.160 0.000 2.415 160 N HA 0.105 4.847 4.740 0.004 0.000 0.176 160 N C 1.497 176.913 175.510 -0.158 0.000 1.042 160 N CA 0.121 53.108 53.050 -0.105 0.000 0.902 160 N CB -0.381 38.054 38.487 -0.087 0.000 0.986 160 N HN 0.155 nan 8.380 nan 0.000 0.447 161 L N 0.663 121.727 121.223 -0.265 0.000 2.129 161 L HA -0.100 4.243 4.340 0.004 0.000 0.212 161 L C 1.857 178.616 176.870 -0.185 0.000 1.087 161 L CA 1.205 55.854 54.840 -0.319 0.000 0.757 161 L CB -0.563 41.231 42.059 -0.443 0.000 0.896 161 L HN -0.034 nan 8.230 nan 0.000 0.434 162 V N -1.804 117.964 119.914 -0.244 0.000 2.492 162 V HA -0.112 4.011 4.120 0.004 0.000 0.241 162 V C 2.242 178.358 176.094 0.036 0.000 1.041 162 V CA 0.865 63.033 62.300 -0.221 0.000 1.057 162 V CB -0.132 31.356 31.823 -0.558 0.000 0.711 162 V HN 0.245 nan 8.190 nan 0.000 0.468 163 L N -0.752 120.478 121.223 0.012 0.000 2.131 163 L HA -0.004 4.339 4.340 0.004 0.000 0.206 163 L C 2.588 179.567 176.870 0.183 0.000 1.087 163 L CA 1.192 56.117 54.840 0.141 0.000 0.767 163 L CB -0.379 41.800 42.059 0.200 0.000 0.917 163 L HN 0.237 nan 8.230 nan 0.000 0.441 164 K N -0.239 120.203 120.400 0.069 0.000 2.019 164 K HA -0.002 4.321 4.320 0.004 0.000 0.209 164 K C 2.022 178.652 176.600 0.049 0.000 1.032 164 K CA 0.852 57.117 56.287 -0.037 0.000 0.947 164 K CB -0.513 31.894 32.500 -0.155 0.000 0.757 164 K HN -0.010 nan 8.250 nan 0.000 0.444 165 V N 1.498 121.459 119.914 0.079 0.000 2.229 165 V HA -0.234 3.889 4.120 0.004 0.000 0.243 165 V C 2.281 178.560 176.094 0.310 0.000 1.042 165 V CA 1.859 64.278 62.300 0.199 0.000 1.000 165 V CB -0.537 31.399 31.823 0.187 0.000 0.637 165 V HN 0.208 nan 8.190 nan 0.000 0.446 166 F N 0.314 120.374 119.950 0.184 0.000 2.126 166 F HA -0.207 4.322 4.527 0.004 0.000 0.299 166 F C 2.137 178.081 175.800 0.241 0.000 1.096 166 F CA 1.657 59.820 58.000 0.272 0.000 1.255 166 F CB -0.328 38.808 39.000 0.227 0.000 0.997 166 F HN 0.048 nan 8.300 nan 0.000 0.479 167 I N 0.063 120.700 120.570 0.112 0.000 2.264 167 I HA -0.286 3.887 4.170 0.004 0.000 0.248 167 I C 2.456 178.536 176.117 -0.063 0.000 1.111 167 I CA 1.517 62.802 61.300 -0.026 0.000 1.382 167 I CB -0.464 37.584 38.000 0.080 0.000 1.060 167 I HN 0.212 nan 8.210 nan 0.000 0.418 168 E N -0.122 120.093 120.200 0.026 0.000 2.208 168 E HA -0.246 4.106 4.350 0.004 0.000 0.193 168 E C 1.960 178.565 176.600 0.009 0.000 0.988 168 E CA 0.978 57.394 56.400 0.027 0.000 0.828 168 E CB -0.001 29.747 29.700 0.080 0.000 0.763 168 E HN 0.575 nan 8.360 nan 0.000 0.478 169 Y N 0.797 121.001 120.300 -0.160 0.000 2.263 169 Y HA -0.110 4.443 4.550 0.004 0.000 0.292 169 Y C 1.944 177.663 175.900 -0.301 0.000 1.130 169 Y CA 1.119 59.068 58.100 -0.251 0.000 1.179 169 Y CB -0.142 37.964 38.460 -0.590 0.000 0.998 169 Y HN -0.060 nan 8.280 nan 0.000 0.532 170 L N 0.148 121.112 121.223 -0.432 0.000 2.156 170 L HA -0.152 4.190 4.340 0.004 0.000 0.208 170 L C 2.381 179.007 176.870 -0.408 0.000 1.095 170 L CA 1.216 55.731 54.840 -0.541 0.000 0.770 170 L CB -0.436 41.274 42.059 -0.580 0.000 0.914 170 L HN 0.102 nan 8.230 nan 0.000 0.439 171 K N 0.188 120.420 120.400 -0.280 0.000 2.103 171 K HA -0.069 4.254 4.320 0.004 0.000 0.204 171 K C 2.091 178.572 176.600 -0.198 0.000 1.052 171 K CA 1.105 57.267 56.287 -0.209 0.000 0.945 171 K CB -0.057 32.368 32.500 -0.125 0.000 0.722 171 K HN 0.246 nan 8.250 nan 0.000 0.443 172 I N 0.960 121.420 120.570 -0.183 0.000 2.113 172 I HA -0.306 3.867 4.170 0.004 0.000 0.238 172 I C 2.363 178.352 176.117 -0.213 0.000 1.070 172 I CA 1.044 62.249 61.300 -0.157 0.000 1.332 172 I CB -0.196 37.775 38.000 -0.049 0.000 1.044 172 I HN 0.117 nan 8.210 nan 0.000 0.402 173 M N 0.216 119.625 119.600 -0.319 0.000 2.143 173 M HA -0.238 4.244 4.480 0.004 0.000 0.258 173 M C 2.237 178.321 176.300 -0.361 0.000 1.071 173 M CA 1.740 56.809 55.300 -0.386 0.000 1.088 173 M CB -1.308 30.953 32.600 -0.564 0.000 1.360 173 M HN 0.223 nan 8.290 nan 0.000 0.404 174 R N -0.578 119.720 120.500 -0.337 0.000 2.235 174 R HA 0.045 4.388 4.340 0.004 0.000 0.213 174 R C 2.058 178.231 176.300 -0.210 0.000 1.059 174 R CA 0.735 56.640 56.100 -0.325 0.000 0.997 174 R CB -0.173 29.860 30.300 -0.444 0.000 0.884 174 R HN 0.431 nan 8.270 nan 0.000 0.462 175 I N 0.519 120.975 120.570 -0.190 0.000 2.277 175 I HA -0.220 3.953 4.170 0.004 0.000 0.243 175 I C 2.088 178.119 176.117 -0.144 0.000 1.094 175 I CA 1.094 62.302 61.300 -0.153 0.000 1.393 175 I CB -0.356 37.548 38.000 -0.159 0.000 1.078 175 I HN 0.063 nan 8.210 nan 0.000 0.417 176 L N 0.808 121.952 121.223 -0.131 0.000 2.017 176 L HA -0.189 4.154 4.340 0.004 0.000 0.208 176 L C 2.400 179.281 176.870 0.019 0.000 1.073 176 L CA 1.520 56.376 54.840 0.028 0.000 0.745 176 L CB -0.792 41.321 42.059 0.091 0.000 0.894 176 L HN 0.178 nan 8.230 nan 0.000 0.432 177 E N -0.590 119.512 120.200 -0.164 0.000 2.284 177 E HA -0.212 4.141 4.350 0.004 0.000 0.200 177 E C 1.880 178.481 176.600 0.001 0.000 1.008 177 E CA 1.736 58.000 56.400 -0.227 0.000 0.829 177 E CB -0.070 29.329 29.700 -0.501 0.000 0.744 177 E HN 0.485 nan 8.360 nan 0.000 0.491 178 T N -0.493 114.080 114.554 0.032 0.000 3.044 178 T HA 0.004 4.357 4.350 0.004 0.000 0.237 178 T C 1.649 176.454 174.700 0.175 0.000 1.001 178 T CA 0.422 62.597 62.100 0.126 0.000 1.160 178 T CB 0.063 68.966 68.868 0.058 0.000 0.889 178 T HN -0.004 nan 8.240 nan 0.000 0.442 179 K N -0.193 120.153 120.400 -0.089 0.000 2.362 179 K HA -0.017 4.306 4.320 0.004 0.000 0.200 179 K C 0.930 177.273 176.600 -0.429 0.000 1.046 179 K CA 1.336 57.400 56.287 -0.372 0.000 0.952 179 K CB 0.051 32.118 32.500 -0.723 0.000 0.753 179 K HN 0.496 nan 8.250 nan 0.000 0.466 180 Y N -3.024 117.339 120.300 0.105 0.000 2.425 180 Y HA 0.069 4.623 4.550 0.006 0.000 0.261 180 Y C -0.731 175.307 175.900 0.230 0.000 1.084 180 Y CA -0.856 57.291 58.100 0.078 0.000 1.248 180 Y CB 0.916 39.428 38.460 0.088 0.000 1.270 180 Y HN 0.010 nan 8.280 nan 0.000 0.524 181 W N 1.149 122.505 121.300 0.094 0.000 4.359 181 W HA -0.192 4.471 4.660 0.006 0.000 0.384 181 W C -0.881 175.679 176.519 0.067 0.000 1.485 181 W CA -0.758 56.629 57.345 0.070 0.000 0.802 181 W CB -2.099 27.409 29.460 0.079 0.000 2.645 181 W HN -0.083 nan 8.180 nan 0.000 1.286 182 L N 0.893 122.227 121.223 0.186 0.000 2.513 182 L HA 0.023 4.365 4.340 0.004 0.000 0.272 182 L C 1.349 178.364 176.870 0.242 0.000 1.187 182 L CA 0.430 55.316 54.840 0.076 0.000 0.895 182 L CB 0.267 42.273 42.059 -0.089 0.000 1.147 182 L HN -0.039 nan 8.230 nan 0.000 0.483 183 E N 5.324 125.641 120.200 0.195 0.000 2.383 183 E HA 0.158 4.510 4.350 0.004 0.000 0.264 183 E C -2.284 174.446 176.600 0.216 0.000 1.050 183 E CA -1.309 55.207 56.400 0.193 0.000 0.896 183 E CB 0.736 30.518 29.700 0.136 0.000 0.982 183 E HN 0.260 nan 8.360 nan 0.000 0.424 184 P HA 0.108 nan 4.420 nan 0.000 0.276 184 P C -1.464 175.837 177.300 0.002 0.000 1.235 184 P CA -0.058 62.955 63.100 -0.144 0.000 0.772 184 P CB 1.250 32.766 31.700 -0.307 0.000 0.871 185 A N 3.274 126.130 122.820 0.059 0.000 2.322 185 A HA 0.660 4.982 4.320 0.004 0.000 0.269 185 A C 0.609 178.209 177.584 0.027 0.000 1.094 185 A CA 0.247 52.321 52.037 0.061 0.000 0.807 185 A CB -0.556 18.509 19.000 0.107 0.000 1.047 185 A HN 0.814 nan 8.150 nan 0.000 0.487 186 G N 0.636 109.447 108.800 0.019 0.000 3.137 186 G HA2 0.261 4.224 3.960 0.004 0.000 0.686 186 G HA3 0.261 4.224 3.960 0.004 0.000 0.686 186 G C 0.276 175.178 174.900 0.003 0.000 0.988 186 G CA 0.532 45.638 45.100 0.010 0.000 0.789 186 G HN 2.445 nan 8.290 nan 0.000 0.544 193 L N -0.202 120.978 121.223 -0.071 0.000 2.624 193 L HA 0.433 4.775 4.340 0.004 0.000 0.222 193 L C 0.251 176.974 176.870 -0.244 0.000 1.046 193 L CA 1.144 55.839 54.840 -0.240 0.000 0.872 193 L CB 0.779 42.577 42.059 -0.436 0.000 1.190 193 L HN 0.768 nan 8.230 nan 0.000 0.487 194 D N -2.483 117.871 120.400 -0.076 0.000 2.622 194 D HA 0.092 4.735 4.640 0.004 0.000 0.255 194 D C 0.075 176.405 176.300 0.050 0.000 1.246 194 D CA -0.393 53.642 54.000 0.059 0.000 0.795 194 D CB 1.221 42.196 40.800 0.292 0.000 1.369 194 D HN -0.196 nan 8.370 nan 0.000 0.425 195 D N 0.140 120.545 120.400 0.009 0.000 2.144 195 D HA -0.082 4.561 4.640 0.004 0.000 0.199 195 D C 0.693 176.711 176.300 -0.470 0.000 0.984 195 D CA 1.555 55.382 54.000 -0.288 0.000 0.834 195 D CB 0.161 40.708 40.800 -0.421 0.000 0.955 195 D HN 0.469 nan 8.370 nan 0.000 0.465 196 Y N -1.671 118.731 120.300 0.170 0.000 2.723 196 Y HA 0.151 4.703 4.550 0.004 0.000 0.272 196 Y C 1.095 177.043 175.900 0.081 0.000 1.142 196 Y CA -0.250 57.914 58.100 0.108 0.000 1.217 196 Y CB 0.659 39.046 38.460 -0.121 0.000 1.391 196 Y HN -0.115 nan 8.280 nan 0.000 0.479 197 H N -1.189 118.228 119.070 0.577 0.000 2.651 197 H HA 0.265 4.824 4.556 0.005 0.000 0.353 197 H C -0.430 175.270 175.328 0.620 0.000 1.178 197 H CA -0.542 55.853 56.048 0.578 0.000 1.224 197 H CB 2.476 32.501 29.762 0.439 0.000 1.702 197 H HN 0.131 nan 8.280 nan 0.000 0.550 198 F N -0.148 120.175 119.950 0.622 0.000 2.182 198 F HA 0.080 4.610 4.527 0.004 0.000 0.254 198 F C 1.881 177.928 175.800 0.410 0.000 0.972 198 F CA -0.063 58.268 58.000 0.551 0.000 1.182 198 F CB -0.174 39.124 39.000 0.497 0.000 1.382 198 F HN 0.288 nan 8.300 nan 0.000 0.718 199 L N 1.586 123.150 121.223 0.568 0.000 2.082 199 L HA -0.272 4.071 4.340 0.004 0.000 0.223 199 L C -0.960 175.779 176.870 -0.218 0.000 1.086 199 L CA 1.906 56.637 54.840 -0.182 0.000 0.793 199 L CB -2.329 39.339 42.059 -0.652 0.000 0.896 199 L HN 0.197 nan 8.230 nan 0.000 0.441 200 P HA -0.209 nan 4.420 nan 0.000 0.217 200 P C 1.439 178.633 177.300 -0.175 0.000 1.148 200 P CA 1.671 64.792 63.100 0.034 0.000 0.834 200 P CB -0.155 31.401 31.700 -0.240 0.000 0.783 201 F N -1.578 118.341 119.950 -0.052 0.000 2.407 201 F HA -0.042 4.487 4.527 0.004 0.000 0.299 201 F C 2.328 178.241 175.800 0.188 0.000 1.097 201 F CA 0.488 58.411 58.000 -0.128 0.000 1.422 201 F CB -0.736 38.034 39.000 -0.383 0.000 1.067 201 F HN -0.102 nan 8.300 nan 0.000 0.539 202 L N -0.587 120.787 121.223 0.252 0.000 2.062 202 L HA -0.079 4.264 4.340 0.004 0.000 0.202 202 L C 2.242 179.404 176.870 0.487 0.000 1.079 202 L CA 1.870 56.885 54.840 0.292 0.000 0.755 202 L CB -0.963 41.095 42.059 -0.002 0.000 0.913 202 L HN 0.011 nan 8.230 nan 0.000 0.445 203 F N 1.292 121.383 119.950 0.235 0.000 2.095 203 F HA -0.063 4.466 4.527 0.004 0.000 0.298 203 F C 2.724 178.682 175.800 0.264 0.000 1.104 203 F CA 0.913 59.011 58.000 0.163 0.000 1.232 203 F CB -1.917 37.096 39.000 0.021 0.000 0.987 203 F HN 0.190 nan 8.300 nan 0.000 0.475 204 G N -0.383 108.689 108.800 0.454 0.000 2.503 204 G HA2 -0.253 3.710 3.960 0.004 0.000 0.221 204 G HA3 -0.253 3.710 3.960 0.004 0.000 0.221 204 G C 1.884 176.959 174.900 0.292 0.000 1.131 204 G CA 1.301 46.622 45.100 0.369 0.000 0.756 204 G HN 0.519 nan 8.290 nan 0.000 0.572 205 A N 0.099 123.138 122.820 0.365 0.000 1.898 205 A HA 0.291 4.613 4.320 0.004 0.000 0.214 205 A C 2.145 179.737 177.584 0.013 0.000 1.183 205 A CA 1.141 53.251 52.037 0.121 0.000 0.622 205 A CB -0.416 18.705 19.000 0.202 0.000 0.824 205 A HN 0.264 nan 8.150 nan 0.000 0.444 206 F N 0.351 120.366 119.950 0.108 0.000 2.134 206 F HA -0.215 4.314 4.527 0.004 0.000 0.299 206 F C 2.640 178.462 175.800 0.036 0.000 1.097 206 F CA 1.796 59.844 58.000 0.080 0.000 1.264 206 F CB -0.680 38.380 39.000 0.100 0.000 1.001 206 F HN 0.260 nan 8.300 nan 0.000 0.479 207 Q N -0.136 119.812 119.800 0.247 0.000 2.224 207 Q HA -0.250 4.093 4.340 0.004 0.000 0.213 207 Q C 1.433 177.411 176.000 -0.035 0.000 0.998 207 Q CA 1.772 57.676 55.803 0.169 0.000 0.895 207 Q CB -0.461 28.423 28.738 0.243 0.000 0.926 207 Q HN 0.447 nan 8.270 nan 0.000 0.417 208 L N -0.488 120.564 121.223 -0.285 0.000 2.910 208 L HA 0.100 4.443 4.340 0.004 0.000 0.252 208 L C 1.830 178.521 176.870 -0.298 0.000 1.195 208 L CA -0.010 54.485 54.840 -0.575 0.000 1.003 208 L CB 0.258 41.444 42.059 -1.454 0.000 1.328 208 L HN 0.172 nan 8.230 nan 0.000 0.540 209 T N -3.506 110.999 114.554 -0.082 0.000 2.746 209 T HA -0.103 4.249 4.350 0.004 0.000 0.267 209 T C 0.962 175.693 174.700 0.052 0.000 1.039 209 T CA 1.250 63.360 62.100 0.017 0.000 1.142 209 T CB -0.603 68.263 68.868 -0.003 0.000 0.866 209 T HN 0.272 nan 8.240 nan 0.000 0.444 210 T N 1.215 115.793 114.554 0.041 0.000 2.853 210 T HA 0.544 4.896 4.350 0.004 0.000 0.317 210 T C -1.013 173.719 174.700 0.055 0.000 1.059 210 T CA -0.659 61.470 62.100 0.049 0.000 0.954 210 T CB 0.412 69.301 68.868 0.035 0.000 0.994 210 T HN 0.620 nan 8.240 nan 0.000 0.479 211 H N 1.173 120.230 119.070 -0.023 0.000 3.128 211 H HA 0.318 4.876 4.556 0.004 0.000 0.336 211 H C 0.798 176.146 175.328 0.035 0.000 1.026 211 H CA -0.683 55.345 56.048 -0.034 0.000 1.376 211 H CB 1.214 30.880 29.762 -0.160 0.000 1.882 211 H HN 0.201 nan 8.280 nan 0.000 0.479 212 K N 2.073 122.494 120.400 0.034 0.000 2.281 212 K HA -0.160 4.163 4.320 0.004 0.000 0.203 212 K C 0.217 176.949 176.600 0.221 0.000 1.046 212 K CA 1.665 58.033 56.287 0.135 0.000 0.938 212 K CB 0.158 32.753 32.500 0.158 0.000 0.737 212 K HN 0.744 nan 8.250 nan 0.000 0.458 213 H N -2.125 117.151 119.070 0.342 0.000 2.602 213 H HA 0.284 4.843 4.556 0.004 0.000 0.222 213 H C -0.159 175.277 175.328 0.179 0.000 0.886 213 H CA -0.251 55.952 56.048 0.257 0.000 1.008 213 H CB 0.585 30.487 29.762 0.232 0.000 1.380 213 H HN -0.126 nan 8.280 nan 0.000 0.417 214 L N 1.951 123.271 121.223 0.162 0.000 2.417 214 L HA 0.245 4.588 4.340 0.004 0.000 0.268 214 L C -0.119 176.983 176.870 0.386 0.000 1.158 214 L CA -0.045 54.819 54.840 0.041 0.000 0.819 214 L CB 0.553 42.350 42.059 -0.436 0.000 1.112 214 L HN 0.030 nan 8.230 nan 0.000 0.458 215 K N 2.249 122.876 120.400 0.379 0.000 2.443 215 K HA 0.376 4.698 4.320 0.004 0.000 0.251 215 K C -1.997 174.306 176.600 -0.495 0.000 0.972 215 K CA -2.007 54.270 56.287 -0.017 0.000 0.833 215 K CB 1.430 33.874 32.500 -0.093 0.000 1.317 215 K HN 0.006 nan 8.250 nan 0.000 0.441 216 P HA -0.183 nan 4.420 nan 0.000 0.218 216 P C 1.158 178.132 177.300 -0.544 0.000 1.154 216 P CA 1.337 63.599 63.100 -1.396 0.000 0.872 216 P CB 0.096 31.233 31.700 -0.939 0.000 0.790 217 I N -2.042 118.371 120.570 -0.262 0.000 3.001 217 I HA -0.037 4.136 4.170 0.004 0.000 0.268 217 I C 1.432 177.641 176.117 0.153 0.000 1.267 217 I CA 1.198 62.499 61.300 0.003 0.000 1.472 217 I CB -2.089 35.890 38.000 -0.036 0.000 1.089 217 I HN -0.097 nan 8.210 nan 0.000 0.468 218 S N 2.188 117.972 115.700 0.140 0.000 2.515 218 S HA -0.004 4.469 4.470 0.004 0.000 0.231 218 S C 2.008 176.823 174.600 0.357 0.000 0.987 218 S CA 0.741 59.104 58.200 0.272 0.000 0.936 218 S CB -0.653 62.757 63.200 0.350 0.000 0.766 218 S HN 0.715 nan 8.310 nan 0.000 0.528 219 I N -0.525 120.174 120.570 0.216 0.000 2.567 219 I HA -0.117 4.056 4.170 0.004 0.000 0.257 219 I C 1.543 177.682 176.117 0.038 0.000 1.184 219 I CA 1.394 62.746 61.300 0.087 0.000 1.451 219 I CB -0.654 37.276 38.000 -0.117 0.000 1.089 219 I HN 0.251 nan 8.210 nan 0.000 0.441 220 H N 1.380 120.526 119.070 0.127 0.000 2.547 220 H HA 0.196 4.754 4.556 0.005 0.000 0.274 220 H C -0.083 175.325 175.328 0.132 0.000 1.024 220 H CA -0.007 56.107 56.048 0.110 0.000 1.155 220 H CB -0.319 29.481 29.762 0.063 0.000 1.344 220 H HN 0.400 nan 8.280 nan 0.000 0.598 221 N N 1.152 120.007 118.700 0.257 0.000 2.479 221 N HA -0.015 4.728 4.740 0.004 0.000 0.261 221 N C 0.062 175.702 175.510 0.217 0.000 0.979 221 N CA -0.527 52.655 53.050 0.220 0.000 0.930 221 N CB 0.497 39.110 38.487 0.210 0.000 1.172 221 N HN 0.150 nan 8.380 nan 0.000 0.499 222 N N 2.095 120.899 118.700 0.173 0.000 2.521 222 N HA -0.071 4.671 4.740 0.004 0.000 0.188 222 N C 0.684 176.279 175.510 0.142 0.000 1.146 222 N CA 0.364 53.511 53.050 0.162 0.000 0.893 222 N CB 0.300 38.866 38.487 0.131 0.000 0.975 222 N HN 0.684 nan 8.380 nan 0.000 0.451 223 E N 1.117 121.396 120.200 0.132 0.000 2.190 223 E HA -0.013 4.340 4.350 0.004 0.000 0.191 223 E C 1.594 178.264 176.600 0.116 0.000 0.978 223 E CA 0.306 56.766 56.400 0.101 0.000 0.839 223 E CB -0.177 29.567 29.700 0.073 0.000 0.787 223 E HN 0.365 nan 8.360 nan 0.000 0.473 224 L N 1.376 122.711 121.223 0.186 0.000 1.973 224 L HA -0.145 4.197 4.340 0.004 0.000 0.208 224 L C 2.694 179.735 176.870 0.286 0.000 1.073 224 L CA 0.962 55.960 54.840 0.263 0.000 0.746 224 L CB -0.752 41.488 42.059 0.303 0.000 0.891 224 L HN -0.029 nan 8.230 nan 0.000 0.433 225 V N 0.216 120.358 119.914 0.380 0.000 2.311 225 V HA -0.386 3.737 4.120 0.004 0.000 0.259 225 V C 2.471 178.730 176.094 0.276 0.000 1.086 225 V CA 2.362 64.916 62.300 0.423 0.000 1.078 225 V CB -0.663 31.377 31.823 0.361 0.000 0.668 225 V HN 0.467 nan 8.190 nan 0.000 0.452 226 E N 0.364 120.673 120.200 0.182 0.000 2.006 226 E HA -0.211 4.142 4.350 0.004 0.000 0.192 226 E C 2.163 178.805 176.600 0.071 0.000 0.993 226 E CA 1.830 58.306 56.400 0.126 0.000 0.808 226 E CB -0.390 29.361 29.700 0.085 0.000 0.764 226 E HN 0.729 nan 8.360 nan 0.000 0.449 227 M N -1.360 118.206 119.600 -0.056 0.000 2.706 227 M HA 0.018 4.500 4.480 0.004 0.000 0.251 227 M C 0.343 176.284 176.300 -0.599 0.000 1.070 227 M CA 1.405 56.535 55.300 -0.282 0.000 1.073 227 M CB -0.020 32.330 32.600 -0.416 0.000 1.449 227 M HN 0.028 nan 8.290 nan 0.000 0.531 228 F N -0.444 119.428 119.950 -0.130 0.000 2.729 228 F HA 0.504 5.034 4.527 0.004 0.000 0.315 228 F C 2.090 177.822 175.800 -0.113 0.000 1.102 228 F CA -0.094 57.748 58.000 -0.264 0.000 1.204 228 F CB 0.235 38.957 39.000 -0.465 0.000 1.052 228 F HN 0.193 nan 8.300 nan 0.000 0.551 229 A N 0.125 123.079 122.820 0.224 0.000 2.125 229 A HA -0.186 4.137 4.320 0.004 0.000 0.219 229 A C 1.790 179.551 177.584 0.295 0.000 1.156 229 A CA 1.976 54.206 52.037 0.323 0.000 0.671 229 A CB -0.847 18.346 19.000 0.322 0.000 0.794 229 A HN 0.568 nan 8.150 nan 0.000 0.459 230 H N -2.926 116.203 119.070 0.099 0.000 2.885 230 H HA 0.285 4.844 4.556 0.004 0.000 0.260 230 H C 1.737 177.065 175.328 0.000 0.000 0.985 230 H CA 0.407 56.481 56.048 0.044 0.000 1.210 230 H CB -0.195 29.573 29.762 0.010 0.000 1.466 230 H HN 0.433 nan 8.280 nan 0.000 0.493 231 R N -0.170 120.119 120.500 -0.352 0.000 2.161 231 R HA 0.145 4.488 4.340 0.004 0.000 0.213 231 R C -0.309 175.650 176.300 -0.568 0.000 1.055 231 R CA 0.834 56.679 56.100 -0.425 0.000 0.996 231 R CB 0.314 30.393 30.300 -0.367 0.000 0.901 231 R HN 0.195 nan 8.270 nan 0.000 0.456 232 Y N -0.963 119.390 120.300 0.088 0.000 2.457 232 Y HA 0.190 4.743 4.550 0.004 0.000 0.343 232 Y C 0.819 176.836 175.900 0.194 0.000 0.994 232 Y CA -0.894 57.286 58.100 0.133 0.000 1.031 232 Y CB 1.527 40.062 38.460 0.124 0.000 1.246 232 Y HN -0.262 nan 8.280 nan 0.000 0.449 233 L N 1.022 122.426 121.223 0.301 0.000 1.965 233 L HA -0.367 3.975 4.340 0.004 0.000 0.226 233 L C 1.987 178.955 176.870 0.164 0.000 1.083 233 L CA 2.246 57.199 54.840 0.188 0.000 0.790 233 L CB -0.489 41.684 42.059 0.190 0.000 0.898 233 L HN 0.794 nan 8.230 nan 0.000 0.439 234 Y N -0.623 119.711 120.300 0.057 0.000 2.181 234 Y HA -0.331 4.222 4.550 0.005 0.000 0.284 234 Y C 2.260 178.130 175.900 -0.051 0.000 1.179 234 Y CA 1.797 59.873 58.100 -0.040 0.000 1.179 234 Y CB -0.144 38.244 38.460 -0.120 0.000 0.973 234 Y HN 0.035 nan 8.280 nan 0.000 0.519 235 F N -1.408 118.709 119.950 0.279 0.000 2.293 235 F HA 0.041 4.570 4.527 0.004 0.000 0.297 235 F C 2.468 178.391 175.800 0.205 0.000 1.089 235 F CA 1.039 59.194 58.000 0.259 0.000 1.377 235 F CB -1.001 38.151 39.000 0.252 0.000 1.051 235 F HN -0.017 nan 8.300 nan 0.000 0.511 236 G N -0.866 108.132 108.800 0.330 0.000 2.408 236 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 236 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 236 G C 1.659 176.650 174.900 0.153 0.000 1.150 236 G CA 1.171 46.403 45.100 0.220 0.000 0.776 236 G HN 0.405 nan 8.290 nan 0.000 0.542 237 C N 0.133 119.456 119.300 0.039 0.000 2.429 237 C HA 0.049 4.512 4.460 0.004 0.000 0.277 237 C C 2.768 177.880 174.990 0.202 0.000 1.262 237 C CA 0.398 59.426 59.018 0.016 0.000 1.733 237 C CB -0.944 26.592 27.740 -0.340 0.000 2.010 237 C HN 0.456 nan 8.230 nan 0.000 0.483 238 I N 1.466 122.150 120.570 0.190 0.000 2.315 238 I HA -0.177 3.995 4.170 0.004 0.000 0.248 238 I C 2.662 178.921 176.117 0.236 0.000 1.117 238 I CA 1.468 62.899 61.300 0.218 0.000 1.404 238 I CB -0.373 37.732 38.000 0.174 0.000 1.071 238 I HN 0.266 nan 8.210 nan 0.000 0.419 239 A N 0.040 123.017 122.820 0.261 0.000 1.940 239 A HA -0.272 4.051 4.320 0.004 0.000 0.219 239 A C 2.221 179.941 177.584 0.228 0.000 1.176 239 A CA 1.763 53.947 52.037 0.244 0.000 0.631 239 A CB -0.904 18.252 19.000 0.260 0.000 0.814 239 A HN 0.459 nan 8.150 nan 0.000 0.446 240 F N 0.222 120.229 119.950 0.095 0.000 2.123 240 F HA 0.022 4.551 4.527 0.004 0.000 0.289 240 F C 2.002 177.842 175.800 0.067 0.000 1.099 240 F CA 1.255 59.295 58.000 0.068 0.000 1.234 240 F CB -0.282 38.751 39.000 0.055 0.000 1.034 240 F HN 0.138 nan 8.300 nan 0.000 0.479 241 I N 0.808 121.526 120.570 0.248 0.000 2.143 241 I HA -0.435 3.737 4.170 0.004 0.000 0.245 241 I C 1.991 178.080 176.117 -0.047 0.000 1.068 241 I CA 1.654 63.031 61.300 0.127 0.000 1.326 241 I CB -0.727 37.438 38.000 0.274 0.000 1.028 241 I HN 0.249 nan 8.210 nan 0.000 0.412 242 N N 0.619 119.343 118.700 0.039 0.000 2.244 242 N HA -0.117 4.626 4.740 0.004 0.000 0.183 242 N C 1.753 177.212 175.510 -0.084 0.000 1.016 242 N CA 1.004 54.056 53.050 0.003 0.000 0.866 242 N CB -0.115 38.436 38.487 0.107 0.000 0.980 242 N HN 0.378 nan 8.380 nan 0.000 0.430 243 K N 0.489 120.819 120.400 -0.117 0.000 2.025 243 K HA 0.031 4.353 4.320 0.004 0.000 0.207 243 K C 1.763 178.197 176.600 -0.276 0.000 1.049 243 K CA 0.546 56.727 56.287 -0.178 0.000 0.933 243 K CB -0.521 31.861 32.500 -0.198 0.000 0.714 243 K HN -0.012 nan 8.250 nan 0.000 0.438 244 V N 2.262 121.926 119.914 -0.416 0.000 3.241 244 V HA -0.155 3.967 4.120 0.004 0.000 0.269 244 V C 0.873 176.808 176.094 -0.265 0.000 1.151 244 V CA 1.149 63.208 62.300 -0.402 0.000 1.158 244 V CB -0.541 30.986 31.823 -0.493 0.000 0.764 244 V HN 0.355 nan 8.190 nan 0.000 0.508 250 L N 2.969 124.187 121.223 -0.008 0.000 2.093 250 L HA 0.199 4.541 4.340 0.004 0.000 0.208 250 L C 2.612 179.308 176.870 -0.289 0.000 1.085 250 L CA 1.727 56.334 54.840 -0.387 0.000 0.755 250 L CB -1.219 40.743 42.059 -0.162 0.000 0.904 250 L HN 0.765 nan 8.230 nan 0.000 0.435 251 R N -1.459 119.019 120.500 -0.036 0.000 2.115 251 R HA -0.293 4.050 4.340 0.004 0.000 0.239 251 R C 2.207 178.509 176.300 0.003 0.000 1.133 251 R CA 2.285 58.389 56.100 0.007 0.000 0.935 251 R CB -0.978 29.367 30.300 0.075 0.000 0.853 251 R HN 0.563 nan 8.270 nan 0.000 0.433 252 W N 2.572 123.832 121.300 -0.067 0.000 2.378 252 W HA -0.193 4.469 4.660 0.004 0.000 0.313 252 W C 2.197 178.707 176.519 -0.016 0.000 1.197 252 W CA 2.095 59.431 57.345 -0.016 0.000 1.304 252 W CB -0.404 29.081 29.460 0.042 0.000 1.148 252 W HN 0.341 nan 8.180 nan 0.000 0.494 253 H N -1.043 118.037 119.070 0.017 0.000 2.355 253 H HA 0.110 4.669 4.556 0.004 0.000 0.303 253 H C 0.336 175.570 175.328 -0.155 0.000 1.061 253 H CA 1.120 57.090 56.048 -0.129 0.000 1.368 253 H CB -0.775 29.033 29.762 0.076 0.000 1.412 253 H HN -0.129 nan 8.280 nan 0.000 0.523 254 S N 3.017 118.465 115.700 -0.420 0.000 2.252 254 S HA 0.235 4.708 4.470 0.004 0.000 0.180 254 S C -2.042 172.426 174.600 -0.221 0.000 1.534 254 S CA -1.109 56.950 58.200 -0.235 0.000 1.141 254 S CB 1.664 64.781 63.200 -0.139 0.000 1.122 254 S HN 0.240 nan 8.310 nan 0.000 0.475 255 P HA -0.081 nan 4.420 nan 0.000 0.214 255 P C 1.735 178.961 177.300 -0.122 0.000 1.162 255 P CA 0.928 63.939 63.100 -0.149 0.000 0.879 255 P CB 0.041 31.646 31.700 -0.158 0.000 0.786 256 M N -1.194 118.326 119.600 -0.134 0.000 2.144 256 M HA -0.133 4.350 4.480 0.004 0.000 0.260 256 M C 2.128 178.347 176.300 -0.135 0.000 1.067 256 M CA 1.695 56.920 55.300 -0.124 0.000 1.095 256 M CB -1.772 30.752 32.600 -0.127 0.000 1.365 256 M HN -0.006 nan 8.290 nan 0.000 0.406 257 L N -0.761 120.359 121.223 -0.171 0.000 2.141 257 L HA -0.203 4.139 4.340 0.004 0.000 0.209 257 L C 2.144 178.972 176.870 -0.069 0.000 1.094 257 L CA 1.122 55.880 54.840 -0.137 0.000 0.763 257 L CB -0.756 41.205 42.059 -0.164 0.000 0.908 257 L HN 0.250 nan 8.230 nan 0.000 0.437 258 D N 0.187 120.548 120.400 -0.066 0.000 2.097 258 D HA -0.221 4.421 4.640 0.004 0.000 0.197 258 D C 1.793 178.094 176.300 0.002 0.000 0.984 258 D CA 1.178 55.185 54.000 0.013 0.000 0.826 258 D CB 0.082 40.890 40.800 0.014 0.000 0.973 258 D HN 0.113 nan 8.370 nan 0.000 0.460 259 D N -0.198 120.179 120.400 -0.038 0.000 2.120 259 D HA -0.182 4.461 4.640 0.004 0.000 0.191 259 D C 1.943 178.211 176.300 -0.053 0.000 0.994 259 D CA 0.708 54.682 54.000 -0.044 0.000 0.838 259 D CB -0.488 40.282 40.800 -0.050 0.000 0.976 259 D HN 0.231 nan 8.370 nan 0.000 0.447 260 I N 0.536 121.071 120.570 -0.059 0.000 3.010 260 I HA -0.176 3.997 4.170 0.004 0.000 0.271 260 I C 1.816 177.860 176.117 -0.121 0.000 1.293 260 I CA 0.916 62.171 61.300 -0.075 0.000 1.452 260 I CB -0.316 37.654 38.000 -0.051 0.000 1.082 260 I HN 0.045 nan 8.210 nan 0.000 0.484 261 S N -1.486 114.161 115.700 -0.088 0.000 2.548 261 S HA 0.194 4.666 4.470 0.004 0.000 0.215 261 S C 1.622 176.144 174.600 -0.130 0.000 0.976 261 S CA 0.191 58.318 58.200 -0.122 0.000 0.908 261 S CB -0.212 63.017 63.200 0.049 0.000 0.781 261 S HN 0.399 nan 8.310 nan 0.000 0.519 262 G N 1.079 109.816 108.800 -0.107 0.000 4.084 262 G HA2 0.532 4.495 3.960 0.004 0.000 0.293 262 G HA3 0.532 4.495 3.960 0.004 0.000 0.293 262 G C -0.484 174.340 174.900 -0.128 0.000 1.303 262 G CA -0.244 44.788 45.100 -0.114 0.000 1.289 262 G HN 0.328 nan 8.290 nan 0.000 0.609 263 V N 0.645 120.454 119.914 -0.176 0.000 2.919 263 V HA 0.338 4.461 4.120 0.004 0.000 0.316 263 V C 1.051 177.019 176.094 -0.210 0.000 1.077 263 V CA -0.914 61.283 62.300 -0.172 0.000 0.977 263 V CB 2.131 33.847 31.823 -0.179 0.000 1.039 263 V HN 0.429 nan 8.190 nan 0.000 0.441 264 K N 1.357 121.656 120.400 -0.167 0.000 2.167 264 K HA 0.080 4.403 4.320 0.004 0.000 0.203 264 K C 0.354 176.833 176.600 -0.201 0.000 1.052 264 K CA 0.749 56.940 56.287 -0.159 0.000 0.956 264 K CB -0.204 32.233 32.500 -0.105 0.000 0.735 264 K HN 0.600 nan 8.250 nan 0.000 0.451 265 T N 0.064 114.489 114.554 -0.215 0.000 2.907 265 T HA 0.233 4.586 4.350 0.004 0.000 0.292 265 T C -0.013 174.510 174.700 -0.295 0.000 1.043 265 T CA -0.793 61.181 62.100 -0.210 0.000 1.003 265 T CB 1.242 70.058 68.868 -0.086 0.000 1.084 265 T HN 0.219 nan 8.240 nan 0.000 0.483 266 W N 1.222 122.428 121.300 -0.156 0.000 2.341 266 W HA -0.151 4.511 4.660 0.004 0.000 0.283 266 W C 2.642 179.035 176.519 -0.211 0.000 1.215 266 W CA 0.915 58.133 57.345 -0.212 0.000 1.211 266 W CB -0.437 28.891 29.460 -0.220 0.000 1.131 266 W HN 0.591 nan 8.180 nan 0.000 0.552 267 S N -0.038 115.673 115.700 0.018 0.000 2.345 267 S HA -0.187 4.286 4.470 0.004 0.000 0.220 267 S C 1.645 176.193 174.600 -0.087 0.000 1.031 267 S CA 1.371 59.534 58.200 -0.061 0.000 0.996 267 S CB -0.349 62.829 63.200 -0.037 0.000 0.882 267 S HN 0.049 nan 8.310 nan 0.000 0.445 268 K N 0.926 121.276 120.400 -0.082 0.000 2.574 268 K HA 0.118 4.441 4.320 0.004 0.000 0.193 268 K C 1.356 177.907 176.600 -0.082 0.000 1.035 268 K CA 0.248 56.490 56.287 -0.076 0.000 0.982 268 K CB -0.078 32.374 32.500 -0.081 0.000 0.795 268 K HN 0.147 nan 8.250 nan 0.000 0.491 269 V N -0.632 119.221 119.914 -0.101 0.000 2.492 269 V HA -0.019 4.104 4.120 0.004 0.000 0.241 269 V C 2.035 178.122 176.094 -0.012 0.000 1.041 269 V CA 1.407 63.665 62.300 -0.069 0.000 1.057 269 V CB -0.183 31.568 31.823 -0.120 0.000 0.711 269 V HN 0.333 nan 8.190 nan 0.000 0.468 270 A N 0.285 123.049 122.820 -0.093 0.000 1.892 270 A HA -0.293 4.030 4.320 0.004 0.000 0.218 270 A C 2.259 179.805 177.584 -0.063 0.000 1.188 270 A CA 2.144 54.042 52.037 -0.232 0.000 0.631 270 A CB -0.610 17.915 19.000 -0.791 0.000 0.822 270 A HN 0.577 nan 8.150 nan 0.000 0.447 271 E N 0.285 120.455 120.200 -0.050 0.000 2.048 271 E HA -0.217 4.136 4.350 0.004 0.000 0.202 271 E C 2.151 178.796 176.600 0.075 0.000 1.021 271 E CA 2.048 58.467 56.400 0.032 0.000 0.825 271 E CB -0.987 28.718 29.700 0.008 0.000 0.756 271 E HN 0.419 nan 8.360 nan 0.000 0.454 272 G N 1.354 110.187 108.800 0.055 0.000 2.529 272 G HA2 -0.288 3.675 3.960 0.004 0.000 0.219 272 G HA3 -0.288 3.675 3.960 0.004 0.000 0.219 272 G C 1.667 176.668 174.900 0.169 0.000 1.177 272 G CA 1.805 46.955 45.100 0.084 0.000 0.773 272 G HN 0.236 nan 8.290 nan 0.000 0.573 273 M N 0.220 119.940 119.600 0.199 0.000 2.144 273 M HA 0.007 4.490 4.480 0.004 0.000 0.260 273 M C 2.601 179.164 176.300 0.438 0.000 1.067 273 M CA 1.005 56.506 55.300 0.336 0.000 1.095 273 M CB -0.925 31.875 32.600 0.333 0.000 1.365 273 M HN 0.285 nan 8.290 nan 0.000 0.406 274 I N -0.802 119.954 120.570 0.311 0.000 2.277 274 I HA -0.270 3.903 4.170 0.004 0.000 0.243 274 I C 2.401 178.658 176.117 0.234 0.000 1.094 274 I CA 0.916 62.383 61.300 0.278 0.000 1.393 274 I CB -0.266 37.875 38.000 0.236 0.000 1.078 274 I HN 0.257 nan 8.210 nan 0.000 0.417 275 K N 0.064 120.572 120.400 0.181 0.000 2.020 275 K HA -0.248 4.075 4.320 0.004 0.000 0.212 275 K C 2.136 178.825 176.600 0.149 0.000 1.050 275 K CA 1.806 58.172 56.287 0.132 0.000 0.929 275 K CB -0.166 32.392 32.500 0.097 0.000 0.714 275 K HN 0.062 nan 8.250 nan 0.000 0.443 276 M N -0.417 119.316 119.600 0.221 0.000 2.159 276 M HA -0.161 4.322 4.480 0.004 0.000 0.263 276 M C 1.775 178.186 176.300 0.185 0.000 1.063 276 M CA 1.477 56.931 55.300 0.257 0.000 1.110 276 M CB -0.396 32.438 32.600 0.389 0.000 1.374 276 M HN 0.155 nan 8.290 nan 0.000 0.411 277 Y N 0.365 120.667 120.300 0.004 0.000 2.114 277 Y HA -0.285 4.268 4.550 0.004 0.000 0.284 277 Y C 2.094 177.877 175.900 -0.195 0.000 1.143 277 Y CA 2.105 59.940 58.100 -0.442 0.000 1.135 277 Y CB -0.299 37.968 38.460 -0.323 0.000 0.980 277 Y HN 0.130 nan 8.280 nan 0.000 0.499 278 K N -0.290 120.152 120.400 0.070 0.000 2.152 278 K HA -0.173 4.150 4.320 0.004 0.000 0.206 278 K C 2.171 178.739 176.600 -0.054 0.000 1.048 278 K CA 1.382 57.670 56.287 0.002 0.000 0.933 278 K CB -0.392 32.132 32.500 0.039 0.000 0.721 278 K HN 0.416 nan 8.250 nan 0.000 0.447 279 A N -0.061 122.740 122.820 -0.032 0.000 1.943 279 A HA -0.018 4.304 4.320 0.004 0.000 0.213 279 A C 1.824 179.374 177.584 -0.057 0.000 1.181 279 A CA 1.139 53.161 52.037 -0.024 0.000 0.653 279 A CB 0.010 19.020 19.000 0.016 0.000 0.833 279 A HN 0.171 nan 8.150 nan 0.000 0.451 280 E N -1.322 118.813 120.200 -0.109 0.000 2.413 280 E HA 0.113 4.466 4.350 0.004 0.000 0.203 280 E C 1.528 178.002 176.600 -0.210 0.000 0.957 280 E CA 0.807 57.148 56.400 -0.098 0.000 0.950 280 E CB 0.613 30.328 29.700 0.026 0.000 0.957 280 E HN 0.353 nan 8.360 nan 0.000 0.497 281 V N -0.392 119.255 119.914 -0.446 0.000 2.735 281 V HA 0.058 4.181 4.120 0.004 0.000 0.234 281 V C 1.986 177.881 176.094 -0.331 0.000 1.121 281 V CA 0.246 62.256 62.300 -0.483 0.000 1.160 281 V CB -0.573 30.688 31.823 -0.936 0.000 0.908 281 V HN 0.099 nan 8.190 nan 0.000 0.495 282 L N 0.561 121.563 121.223 -0.368 0.000 2.642 282 L HA 0.008 4.351 4.340 0.004 0.000 0.236 282 L C 1.496 178.426 176.870 0.099 0.000 1.169 282 L CA 1.047 55.859 54.840 -0.048 0.000 0.851 282 L CB -0.294 41.771 42.059 0.011 0.000 0.968 282 L HN 0.348 nan 8.230 nan 0.000 0.453 283 S N -1.545 114.149 115.700 -0.009 0.000 2.937 283 S HA 0.149 4.622 4.470 0.004 0.000 0.252 283 S C 0.196 174.795 174.600 -0.002 0.000 1.022 283 S CA -0.347 57.876 58.200 0.037 0.000 1.079 283 S CB 0.485 63.696 63.200 0.018 0.000 1.035 283 S HN 0.038 nan 8.310 nan 0.000 0.594 284 K N 2.090 122.468 120.400 -0.037 0.000 2.267 284 K HA 0.381 4.704 4.320 0.004 0.000 0.282 284 K C 0.749 177.325 176.600 -0.040 0.000 1.078 284 K CA -0.426 55.839 56.287 -0.037 0.000 0.903 284 K CB 0.670 33.142 32.500 -0.047 0.000 1.111 284 K HN 0.003 nan 8.250 nan 0.000 0.475 285 L N 7.287 128.492 121.223 -0.030 0.000 1.971 285 L HA -0.090 4.253 4.340 0.004 0.000 0.215 285 L C -1.087 175.763 176.870 -0.033 0.000 1.072 285 L CA 1.921 56.736 54.840 -0.042 0.000 0.758 285 L CB -0.746 41.293 42.059 -0.033 0.000 0.889 285 L HN 0.653 nan 8.230 nan 0.000 0.433 286 P HA -0.271 nan 4.420 nan 0.000 0.224 286 P C 1.764 179.104 177.300 0.067 0.000 1.154 286 P CA 2.106 65.225 63.100 0.033 0.000 0.868 286 P CB -0.073 31.635 31.700 0.013 0.000 0.782 287 I N -3.294 117.281 120.570 0.008 0.000 2.900 287 I HA -0.024 4.148 4.170 0.004 0.000 0.251 287 I C 2.122 178.222 176.117 -0.028 0.000 1.102 287 I CA 0.443 61.739 61.300 -0.008 0.000 1.457 287 I CB -0.423 37.542 38.000 -0.059 0.000 1.285 287 I HN -0.206 nan 8.210 nan 0.000 0.459 288 M N 0.642 120.177 119.600 -0.109 0.000 2.521 288 M HA -0.227 4.256 4.480 0.004 0.000 0.260 288 M C 1.998 178.179 176.300 -0.199 0.000 1.068 288 M CA 1.447 56.605 55.300 -0.237 0.000 1.060 288 M CB -1.211 31.163 32.600 -0.377 0.000 1.398 288 M HN 0.308 nan 8.290 nan 0.000 0.473 289 Q N -0.933 118.777 119.800 -0.150 0.000 2.297 289 Q HA -0.121 4.221 4.340 0.004 0.000 0.204 289 Q C 0.747 176.470 176.000 -0.462 0.000 0.962 289 Q CA 0.908 56.545 55.803 -0.277 0.000 0.879 289 Q CB 0.273 28.831 28.738 -0.299 0.000 0.947 289 Q HN 0.560 nan 8.270 nan 0.000 0.462 290 H N -1.816 117.142 119.070 -0.186 0.000 2.649 290 H HA 0.096 4.654 4.556 0.004 0.000 0.258 290 H C -1.038 174.036 175.328 -0.423 0.000 1.165 290 H CA -0.343 55.530 56.048 -0.291 0.000 1.006 290 H CB 0.150 29.784 29.762 -0.214 0.000 1.743 290 H HN 0.126 nan 8.280 nan 0.000 0.609 291 F N 1.333 121.019 119.950 -0.440 0.000 2.399 291 F HA 0.228 4.758 4.527 0.005 0.000 0.342 291 F C -0.523 174.886 175.800 -0.651 0.000 1.106 291 F CA -0.494 57.187 58.000 -0.532 0.000 1.196 291 F CB 0.561 39.164 39.000 -0.662 0.000 1.163 291 F HN -0.090 nan 8.300 nan 0.000 0.547 292 Y N 5.857 125.631 120.300 -0.876 0.000 2.341 292 Y HA 0.333 4.884 4.550 0.003 0.000 0.340 292 Y C -0.516 175.100 175.900 -0.473 0.000 0.997 292 Y CA -0.424 57.368 58.100 -0.513 0.000 1.149 292 Y CB 0.486 38.583 38.460 -0.607 0.000 1.171 292 Y HN 0.393 nan 8.280 nan 0.000 0.494 293 F N 1.719 121.767 119.950 0.163 0.000 2.370 293 F HA 0.614 5.143 4.527 0.004 0.000 0.324 293 F C 0.536 176.371 175.800 0.058 0.000 1.116 293 F CA -0.115 57.970 58.000 0.140 0.000 1.123 293 F CB 1.562 40.621 39.000 0.097 0.000 1.238 293 F HN 0.498 nan 8.300 nan 0.000 0.536 294 S N -0.497 115.289 115.700 0.144 0.000 2.656 294 S HA 0.195 4.668 4.470 0.004 0.000 0.265 294 S C 0.213 174.788 174.600 -0.042 0.000 1.132 294 S CA -0.378 57.820 58.200 -0.003 0.000 0.819 294 S CB 0.910 64.006 63.200 -0.173 0.000 1.119 294 S HN 0.732 nan 8.310 nan 0.000 0.476 295 E N 0.757 120.974 120.200 0.030 0.000 2.153 295 E HA -0.136 4.217 4.350 0.004 0.000 0.194 295 E C 1.385 178.047 176.600 0.103 0.000 0.988 295 E CA 1.787 58.254 56.400 0.111 0.000 0.811 295 E CB -0.746 29.077 29.700 0.205 0.000 0.746 295 E HN 0.758 nan 8.360 nan 0.000 0.466 296 F N 0.287 120.275 119.950 0.063 0.000 2.698 296 F HA 0.362 4.892 4.527 0.004 0.000 0.295 296 F C 0.420 176.317 175.800 0.162 0.000 1.124 296 F CA -0.484 57.497 58.000 -0.031 0.000 1.426 296 F CB 0.128 38.930 39.000 -0.331 0.000 1.120 296 F HN -0.187 nan 8.300 nan 0.000 0.583 297 L N 3.390 124.445 121.223 -0.279 0.000 2.356 297 L HA 0.518 4.860 4.340 0.004 0.000 0.264 297 L C -2.774 174.252 176.870 0.261 0.000 1.029 297 L CA -1.983 52.917 54.840 0.099 0.000 0.897 297 L CB 1.049 43.132 42.059 0.040 0.000 1.256 297 L HN -0.190 nan 8.230 nan 0.000 0.444 298 P HA 0.490 nan 4.420 nan 0.000 0.282 298 P C -0.328 177.140 177.300 0.280 0.000 1.259 298 P CA -0.501 62.759 63.100 0.267 0.000 0.826 298 P CB 1.681 33.481 31.700 0.166 0.000 1.064 299 C N 0.000 119.320 119.300 0.033 0.000 2.653 299 C HA 0.000 4.463 4.460 0.004 0.000 0.325 299 C CA 0.000 58.891 59.018 -0.211 0.000 1.963 299 C CB 0.000 27.698 27.740 -0.070 0.000 2.134 299 C HN 0.000 nan 8.230 nan 0.000 0.568