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 2g9h_1_D DATA FIRST_RESID 4 DATA SEQUENCE IGVGNLRNFY TKHDYIDLKG LIDKNLPSAN QLEFSTGIND LISESNNWDE DATA SEQUENCE ISKFKGKKLD IFGIDYNGPC KSKYMYGGAT LSGQYLNSAR KIPINLWVNG DATA SEQUENCE KHKTISTDKI STNKKLVTAQ EIDVKLRRYL QEEYNIYGHN STGKGKEYGY DATA SEQUENCE KSKFYSGFNK GKVLFHLNDE KSFSYDLFYT GDGVPVSFLK IYEDNKIIES DATA SEQUENCE EKFHLDVEIS YVD 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.138 176.117 0.035 0.000 1.063 4 I CA 0.000 61.309 61.300 0.016 0.000 1.566 4 I CB 0.000 38.015 38.000 0.025 0.000 1.214 5 G N 2.079 110.887 108.800 0.013 0.000 2.422 5 G HA2 -0.084 3.871 3.960 -0.008 0.000 0.218 5 G HA3 -0.084 3.871 3.960 -0.008 0.000 0.218 5 G C 1.332 176.217 174.900 -0.026 0.000 1.146 5 G CA 1.701 46.824 45.100 0.038 0.000 0.769 5 G HN 0.244 nan 8.290 nan 0.000 0.547 6 V N 1.419 121.253 119.914 -0.133 0.000 2.295 6 V HA -0.063 4.053 4.120 -0.008 0.000 0.246 6 V C 3.113 179.212 176.094 0.009 0.000 1.049 6 V CA 2.119 64.257 62.300 -0.270 0.000 1.024 6 V CB -1.026 30.529 31.823 -0.447 0.000 0.648 6 V HN 0.427 nan 8.190 nan 0.000 0.447 7 G N -0.502 108.327 108.800 0.048 0.000 2.402 7 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.216 7 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.216 7 G C 1.409 176.410 174.900 0.169 0.000 1.162 7 G CA 0.989 46.159 45.100 0.117 0.000 0.777 7 G HN 0.600 nan 8.290 nan 0.000 0.539 8 N N -0.354 118.462 118.700 0.194 0.000 2.188 8 N HA -0.028 4.708 4.740 -0.008 0.000 0.184 8 N C 2.007 177.734 175.510 0.362 0.000 1.018 8 N CA 0.371 53.624 53.050 0.339 0.000 0.858 8 N CB -0.072 38.598 38.487 0.306 0.000 0.989 8 N HN 0.183 nan 8.380 nan 0.000 0.426 9 L N 1.789 123.050 121.223 0.063 0.000 1.976 9 L HA -0.138 4.197 4.340 -0.008 0.000 0.209 9 L C 2.361 179.188 176.870 -0.071 0.000 1.071 9 L CA 1.610 56.301 54.840 -0.248 0.000 0.746 9 L CB -0.536 41.261 42.059 -0.436 0.000 0.890 9 L HN 0.062 nan 8.230 nan 0.000 0.432 10 R N -0.701 119.806 120.500 0.013 0.000 2.094 10 R HA -0.230 4.105 4.340 -0.008 0.000 0.239 10 R C 2.078 178.481 176.300 0.172 0.000 1.137 10 R CA 2.165 58.365 56.100 0.166 0.000 0.943 10 R CB -0.342 30.146 30.300 0.312 0.000 0.850 10 R HN 0.452 nan 8.270 nan 0.000 0.433 11 N N -0.289 118.485 118.700 0.124 0.000 2.106 11 N HA -0.116 4.619 4.740 -0.008 0.000 0.188 11 N C 1.581 176.890 175.510 -0.336 0.000 1.029 11 N CA 1.274 54.267 53.050 -0.094 0.000 0.848 11 N CB -0.423 37.999 38.487 -0.109 0.000 1.007 11 N HN 0.153 nan 8.380 nan 0.000 0.423 12 F N -0.324 119.521 119.950 -0.174 0.000 2.206 12 F HA -0.026 4.489 4.527 -0.019 0.000 0.298 12 F C 1.937 177.740 175.800 0.005 0.000 1.090 12 F CA 0.851 58.787 58.000 -0.106 0.000 1.323 12 F CB -0.381 38.685 39.000 0.111 0.000 1.028 12 F HN 0.101 nan 8.300 nan 0.000 0.492 13 Y N -0.766 119.703 120.300 0.282 0.000 2.286 13 Y HA -0.162 4.380 4.550 -0.014 0.000 0.293 13 Y C 2.578 178.623 175.900 0.242 0.000 1.124 13 Y CA 1.545 59.815 58.100 0.283 0.000 1.178 13 Y CB -0.145 38.473 38.460 0.263 0.000 1.010 13 Y HN 0.075 nan 8.280 nan 0.000 0.536 14 T N -4.305 110.455 114.554 0.342 0.000 2.964 14 T HA 0.122 4.467 4.350 -0.008 0.000 0.249 14 T C 1.470 176.263 174.700 0.154 0.000 1.000 14 T CA -0.154 62.108 62.100 0.271 0.000 0.992 14 T CB 0.242 69.294 68.868 0.306 0.000 1.087 14 T HN -0.085 nan 8.240 nan 0.000 0.489 15 K N 1.081 121.516 120.400 0.059 0.000 2.121 15 K HA 0.193 4.508 4.320 -0.008 0.000 0.203 15 K C 0.485 177.113 176.600 0.046 0.000 1.041 15 K CA 0.517 56.819 56.287 0.024 0.000 0.969 15 K CB -0.473 32.023 32.500 -0.008 0.000 0.799 15 K HN 0.599 nan 8.250 nan 0.000 0.456 16 H N 1.979 121.019 119.070 -0.051 0.000 2.815 16 H HA 0.048 4.601 4.556 -0.006 0.000 0.350 16 H C -0.333 174.937 175.328 -0.096 0.000 1.080 16 H CA -0.882 55.093 56.048 -0.121 0.000 1.433 16 H CB 0.444 30.058 29.762 -0.246 0.000 1.432 16 H HN 0.019 nan 8.280 nan 0.000 0.592 17 D N 2.232 122.619 120.400 -0.022 0.000 2.455 17 D HA -0.063 4.572 4.640 -0.008 0.000 0.241 17 D C 0.052 176.257 176.300 -0.159 0.000 1.138 17 D CA 0.224 54.104 54.000 -0.200 0.000 0.877 17 D CB 0.273 40.946 40.800 -0.212 0.000 1.187 17 D HN 0.374 nan 8.370 nan 0.000 0.451 18 Y N 0.200 120.466 120.300 -0.058 0.000 2.281 18 Y HA 0.433 4.978 4.550 -0.009 0.000 0.337 18 Y C 0.431 176.160 175.900 -0.285 0.000 1.304 18 Y CA -1.160 56.828 58.100 -0.187 0.000 1.465 18 Y CB 0.002 38.267 38.460 -0.326 0.000 1.350 18 Y HN 0.195 nan 8.280 nan 0.000 0.575 19 I N 1.529 122.056 120.570 -0.072 0.000 2.396 19 I HA 0.207 4.372 4.170 -0.008 0.000 0.292 19 I C -0.668 175.298 176.117 -0.252 0.000 0.999 19 I CA -0.031 61.196 61.300 -0.121 0.000 1.310 19 I CB 1.035 38.968 38.000 -0.111 0.000 1.404 19 I HN 0.621 nan 8.210 nan 0.000 0.496 20 D N 7.533 127.880 120.400 -0.089 0.000 2.411 20 D HA 0.422 5.058 4.640 -0.008 0.000 0.239 20 D C -1.391 174.922 176.300 0.021 0.000 1.307 20 D CA -0.173 53.822 54.000 -0.009 0.000 0.930 20 D CB 0.608 41.524 40.800 0.193 0.000 1.395 20 D HN 0.281 nan 8.370 nan 0.000 0.536 21 L N 2.051 123.260 121.223 -0.022 0.000 2.386 21 L HA 0.551 4.886 4.340 -0.008 0.000 0.271 21 L C -0.169 176.668 176.870 -0.055 0.000 0.993 21 L CA -0.947 53.863 54.840 -0.050 0.000 0.819 21 L CB 2.151 44.151 42.059 -0.100 0.000 1.294 21 L HN -0.068 nan 8.230 nan 0.000 0.414 22 K N 0.909 121.287 120.400 -0.036 0.000 2.182 22 K HA 0.669 4.984 4.320 -0.008 0.000 0.262 22 K C 0.375 176.961 176.600 -0.024 0.000 0.957 22 K CA 0.165 56.440 56.287 -0.019 0.000 0.842 22 K CB 1.753 34.243 32.500 -0.016 0.000 1.099 22 K HN 0.706 nan 8.250 nan 0.000 0.438 23 G N 2.454 111.246 108.800 -0.014 0.000 2.212 23 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.255 23 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.255 23 G C -0.378 174.512 174.900 -0.016 0.000 1.062 23 G CA -0.300 44.801 45.100 0.001 0.000 0.815 23 G HN 0.398 nan 8.290 nan 0.000 0.497 24 L N 0.154 121.339 121.223 -0.064 0.000 2.350 24 L HA 0.539 4.874 4.340 -0.008 0.000 0.275 24 L C 0.976 177.882 176.870 0.058 0.000 1.099 24 L CA -0.718 54.094 54.840 -0.048 0.000 0.808 24 L CB 1.151 43.052 42.059 -0.265 0.000 1.149 24 L HN 0.088 nan 8.230 nan 0.000 0.442 25 I N 2.053 122.705 120.570 0.138 0.000 2.328 25 I HA 0.109 4.274 4.170 -0.008 0.000 0.287 25 I C 0.084 176.350 176.117 0.248 0.000 1.012 25 I CA -0.583 60.815 61.300 0.162 0.000 1.195 25 I CB 1.437 39.496 38.000 0.097 0.000 1.350 25 I HN 0.608 nan 8.210 nan 0.000 0.464 26 D N 5.514 126.097 120.400 0.306 0.000 2.478 26 D HA -0.075 4.561 4.640 -0.008 0.000 0.234 26 D C 0.874 177.198 176.300 0.039 0.000 1.154 26 D CA 0.603 54.686 54.000 0.139 0.000 0.874 26 D CB 0.992 41.863 40.800 0.118 0.000 1.198 26 D HN 0.421 nan 8.370 nan 0.000 0.455 27 K N 1.500 121.867 120.400 -0.055 0.000 2.426 27 K HA -0.018 4.298 4.320 -0.008 0.000 0.193 27 K C 0.194 176.787 176.600 -0.012 0.000 1.028 27 K CA -0.021 56.248 56.287 -0.030 0.000 1.047 27 K CB 0.026 32.489 32.500 -0.062 0.000 0.821 27 K HN 0.480 nan 8.250 nan 0.000 0.513 28 N N 1.062 119.762 118.700 -0.001 0.000 2.783 28 N HA -0.158 4.577 4.740 -0.008 0.000 0.247 28 N C -1.065 174.456 175.510 0.019 0.000 1.089 28 N CA 0.460 53.530 53.050 0.032 0.000 0.690 28 N CB -1.498 37.015 38.487 0.043 0.000 0.991 28 N HN 0.108 nan 8.380 nan 0.000 0.552 29 L N -0.253 120.966 121.223 -0.007 0.000 2.439 29 L HA 0.358 4.694 4.340 -0.008 0.000 0.259 29 L C -0.599 176.262 176.870 -0.016 0.000 1.129 29 L CA -1.803 53.025 54.840 -0.021 0.000 0.803 29 L CB 0.209 42.239 42.059 -0.049 0.000 1.161 29 L HN -0.064 nan 8.230 nan 0.000 0.462 30 P HA -0.143 nan 4.420 nan 0.000 0.217 30 P C 0.476 177.709 177.300 -0.111 0.000 1.148 30 P CA 0.892 63.959 63.100 -0.056 0.000 0.828 30 P CB 0.144 31.811 31.700 -0.056 0.000 0.783 31 S N -0.867 114.775 115.700 -0.097 0.000 2.549 31 S HA 0.254 4.719 4.470 -0.008 0.000 0.286 31 S C 1.180 175.661 174.600 -0.198 0.000 1.314 31 S CA -0.021 58.100 58.200 -0.131 0.000 1.062 31 S CB 0.118 63.274 63.200 -0.074 0.000 0.865 31 S HN 0.119 nan 8.310 nan 0.000 0.498 32 A N 4.707 127.310 122.820 -0.362 0.000 2.308 32 A HA 0.278 4.593 4.320 -0.008 0.000 0.217 32 A C 1.129 178.625 177.584 -0.146 0.000 1.216 32 A CA -0.160 51.502 52.037 -0.626 0.000 0.864 32 A CB -0.076 18.206 19.000 -1.197 0.000 0.902 32 A HN 0.852 nan 8.150 nan 0.000 0.499 33 N N -0.366 118.303 118.700 -0.051 0.000 2.159 33 N HA 0.116 4.852 4.740 -0.008 0.000 0.217 33 N C -0.614 174.948 175.510 0.087 0.000 1.223 33 N CA 0.188 53.270 53.050 0.053 0.000 0.896 33 N CB 0.895 39.404 38.487 0.037 0.000 1.064 33 N HN 0.532 nan 8.380 nan 0.000 0.518 34 Q N 0.700 120.533 119.800 0.054 0.000 2.345 34 Q HA 0.509 4.844 4.340 -0.008 0.000 0.275 34 Q C -1.117 174.875 176.000 -0.013 0.000 1.063 34 Q CA -0.462 55.354 55.803 0.022 0.000 0.819 34 Q CB 2.903 31.624 28.738 -0.029 0.000 1.356 34 Q HN 0.023 nan 8.270 nan 0.000 0.418 35 L N 0.965 122.144 121.223 -0.073 0.000 2.334 35 L HA 0.671 5.006 4.340 -0.008 0.000 0.272 35 L C -0.433 176.053 176.870 -0.640 0.000 1.020 35 L CA -0.631 54.047 54.840 -0.270 0.000 0.812 35 L CB 1.844 43.822 42.059 -0.135 0.000 1.264 35 L HN 0.633 nan 8.230 nan 0.000 0.439 36 E N 1.303 120.961 120.200 -0.903 0.000 2.321 36 E HA 0.606 4.952 4.350 -0.008 0.000 0.278 36 E C -1.928 174.125 176.600 -0.912 0.000 0.902 36 E CA -0.519 55.386 56.400 -0.824 0.000 0.758 36 E CB 1.785 31.258 29.700 -0.377 0.000 1.213 36 E HN 0.362 nan 8.360 nan 0.000 0.426 37 F N 0.932 120.851 119.950 -0.053 0.000 2.588 37 F HA 0.428 4.949 4.527 -0.009 0.000 0.310 37 F C 0.282 176.058 175.800 -0.039 0.000 1.082 37 F CA -1.290 56.690 58.000 -0.034 0.000 0.929 37 F CB 1.865 40.848 39.000 -0.029 0.000 1.254 37 F HN 0.227 nan 8.300 nan 0.000 0.455 38 S N 0.346 116.135 115.700 0.149 0.000 2.562 38 S HA 0.285 4.751 4.470 -0.008 0.000 0.281 38 S C 0.646 175.296 174.600 0.083 0.000 1.333 38 S CA 0.183 58.433 58.200 0.082 0.000 1.052 38 S CB 0.347 63.578 63.200 0.053 0.000 0.884 38 S HN 0.860 nan 8.310 nan 0.000 0.506 39 T N 1.251 115.833 114.554 0.047 0.000 3.296 39 T HA 0.600 4.946 4.350 -0.008 0.000 0.285 39 T C 0.919 175.622 174.700 0.006 0.000 1.014 39 T CA 0.284 62.396 62.100 0.019 0.000 0.920 39 T CB -0.166 68.706 68.868 0.007 0.000 1.143 39 T HN 1.190 nan 8.240 nan 0.000 0.522 40 G N 2.896 111.702 108.800 0.010 0.000 2.433 40 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.211 40 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.211 40 G C 0.624 175.527 174.900 0.004 0.000 1.214 40 G CA -0.041 45.061 45.100 0.004 0.000 1.271 40 G HN 0.801 nan 8.290 nan 0.000 0.503 41 I N 0.115 120.685 120.570 -0.001 0.000 2.876 41 I HA 0.337 4.502 4.170 -0.008 0.000 0.264 41 I C 0.779 176.895 176.117 -0.001 0.000 1.204 41 I CA 0.732 62.031 61.300 -0.001 0.000 1.485 41 I CB -0.307 37.691 38.000 -0.004 0.000 1.103 41 I HN 0.302 nan 8.210 nan 0.000 0.446 42 N N 0.587 119.286 118.700 -0.002 0.000 2.525 42 N HA 0.382 5.117 4.740 -0.008 0.000 0.288 42 N C -1.206 174.305 175.510 0.001 0.000 1.242 42 N CA -0.788 52.260 53.050 -0.003 0.000 0.905 42 N CB 1.246 39.730 38.487 -0.006 0.000 1.258 42 N HN 0.050 nan 8.380 nan 0.000 0.551 43 D N 0.532 120.927 120.400 -0.008 0.000 2.527 43 D HA 0.405 5.041 4.640 -0.008 0.000 0.233 43 D C -1.154 175.133 176.300 -0.023 0.000 1.063 43 D CA -0.413 53.583 54.000 -0.006 0.000 0.880 43 D CB 2.460 43.235 40.800 -0.043 0.000 1.457 43 D HN 0.159 nan 8.370 nan 0.000 0.475 44 L N 0.662 121.903 121.223 0.029 0.000 2.342 44 L HA 0.638 4.973 4.340 -0.008 0.000 0.271 44 L C -1.432 175.375 176.870 -0.104 0.000 1.008 44 L CA -0.442 54.394 54.840 -0.006 0.000 0.818 44 L CB 1.567 43.699 42.059 0.121 0.000 1.296 44 L HN 0.359 nan 8.230 nan 0.000 0.427 45 I N 2.710 123.089 120.570 -0.318 0.000 2.498 45 I HA 0.402 4.567 4.170 -0.008 0.000 0.290 45 I C -0.626 175.340 176.117 -0.252 0.000 1.032 45 I CA -0.519 60.518 61.300 -0.439 0.000 1.073 45 I CB 2.118 39.605 38.000 -0.856 0.000 1.251 45 I HN 0.664 nan 8.210 nan 0.000 0.426 46 S N 6.237 121.893 115.700 -0.074 0.000 2.456 46 S HA 0.407 4.872 4.470 -0.008 0.000 0.316 46 S C -0.526 174.134 174.600 0.099 0.000 1.089 46 S CA -0.618 57.633 58.200 0.085 0.000 1.101 46 S CB 0.687 64.042 63.200 0.259 0.000 0.995 46 S HN 0.533 nan 8.310 nan 0.000 0.468 47 E N 2.374 122.665 120.200 0.152 0.000 2.242 47 E HA 0.586 4.932 4.350 -0.008 0.000 0.275 47 E C -0.426 176.379 176.600 0.341 0.000 1.002 47 E CA -0.578 55.955 56.400 0.222 0.000 0.841 47 E CB 1.791 31.633 29.700 0.237 0.000 1.109 47 E HN 0.740 nan 8.360 nan 0.000 0.394 48 S N 1.501 117.371 115.700 0.283 0.000 2.625 48 S HA 0.423 4.889 4.470 -0.008 0.000 0.271 48 S C -0.832 173.884 174.600 0.194 0.000 1.161 48 S CA -1.029 57.328 58.200 0.262 0.000 0.820 48 S CB 1.515 64.857 63.200 0.237 0.000 1.137 48 S HN 0.397 nan 8.310 nan 0.000 0.470 49 N N 1.136 119.927 118.700 0.151 0.000 2.703 49 N HA 0.385 5.120 4.740 -0.008 0.000 0.283 49 N C -1.309 174.260 175.510 0.099 0.000 1.851 49 N CA -0.160 52.955 53.050 0.108 0.000 0.826 49 N CB 0.085 38.614 38.487 0.070 0.000 1.239 49 N HN 0.650 nan 8.380 nan 0.000 0.495 50 N N 0.780 119.562 118.700 0.136 0.000 2.805 50 N HA -0.006 4.730 4.740 -0.008 0.000 0.216 50 N C 0.244 175.851 175.510 0.160 0.000 1.447 50 N CA -0.393 52.724 53.050 0.112 0.000 0.785 50 N CB -0.440 38.083 38.487 0.060 0.000 1.458 50 N HN 0.425 nan 8.380 nan 0.000 0.547 51 W N 1.697 122.981 121.300 -0.026 0.000 2.342 51 W HA -0.204 4.451 4.660 -0.008 0.000 0.297 51 W C 0.312 176.789 176.519 -0.071 0.000 1.213 51 W CA 1.185 58.507 57.345 -0.039 0.000 1.251 51 W CB 0.383 29.827 29.460 -0.026 0.000 1.136 51 W HN 0.324 nan 8.180 nan 0.000 0.526 52 D N 0.349 120.673 120.400 -0.126 0.000 2.123 52 D HA -0.252 4.383 4.640 -0.008 0.000 0.196 52 D C 1.776 177.873 176.300 -0.337 0.000 0.992 52 D CA 2.056 55.895 54.000 -0.269 0.000 0.833 52 D CB -0.516 40.201 40.800 -0.137 0.000 0.954 52 D HN 0.273 nan 8.370 nan 0.000 0.455 53 E N 0.070 120.113 120.200 -0.262 0.000 2.006 53 E HA -0.094 4.252 4.350 -0.008 0.000 0.192 53 E C 1.959 178.192 176.600 -0.611 0.000 0.993 53 E CA 0.695 56.879 56.400 -0.361 0.000 0.808 53 E CB -0.312 29.275 29.700 -0.188 0.000 0.764 53 E HN 0.088 nan 8.360 nan 0.000 0.449 54 I N 1.199 121.554 120.570 -0.359 0.000 2.361 54 I HA -0.246 3.919 4.170 -0.008 0.000 0.251 54 I C 2.285 178.207 176.117 -0.324 0.000 1.133 54 I CA 1.452 62.615 61.300 -0.228 0.000 1.413 54 I CB -0.517 37.585 38.000 0.170 0.000 1.073 54 I HN 0.201 nan 8.210 nan 0.000 0.424 55 S N -0.055 115.218 115.700 -0.710 0.000 2.419 55 S HA -0.188 4.277 4.470 -0.008 0.000 0.235 55 S C 1.927 176.241 174.600 -0.476 0.000 1.019 55 S CA 0.864 58.480 58.200 -0.972 0.000 0.982 55 S CB -0.334 61.849 63.200 -1.695 0.000 0.789 55 S HN 0.255 nan 8.310 nan 0.000 0.490 56 K N 0.603 120.705 120.400 -0.496 0.000 2.366 56 K HA 0.241 4.556 4.320 -0.008 0.000 0.198 56 K C 0.806 177.370 176.600 -0.059 0.000 1.044 56 K CA 0.381 56.474 56.287 -0.323 0.000 0.973 56 K CB -0.496 31.771 32.500 -0.388 0.000 0.767 56 K HN 0.508 nan 8.250 nan 0.000 0.475 57 F N 1.066 120.995 119.950 -0.034 0.000 2.749 57 F HA 0.170 4.692 4.527 -0.008 0.000 0.300 57 F C 0.653 176.486 175.800 0.056 0.000 1.103 57 F CA -0.607 57.411 58.000 0.030 0.000 1.342 57 F CB -0.083 38.959 39.000 0.071 0.000 1.098 57 F HN -0.326 nan 8.300 nan 0.000 0.586 58 K N 0.832 121.346 120.400 0.190 0.000 2.383 58 K HA 0.321 4.636 4.320 -0.008 0.000 0.286 58 K C 1.226 177.898 176.600 0.120 0.000 1.051 58 K CA 0.818 57.198 56.287 0.154 0.000 0.974 58 K CB 0.260 32.851 32.500 0.152 0.000 0.968 58 K HN 0.389 nan 8.250 nan 0.000 0.475 59 G N 2.838 111.703 108.800 0.110 0.000 2.176 59 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.253 59 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.253 59 G C 0.095 175.050 174.900 0.092 0.000 0.979 59 G CA 0.179 45.330 45.100 0.085 0.000 0.641 59 G HN 0.521 nan 8.290 nan 0.000 0.530 60 K N -0.274 120.199 120.400 0.121 0.000 2.258 60 K HA 0.574 4.890 4.320 -0.008 0.000 0.236 60 K C 0.016 176.678 176.600 0.103 0.000 1.008 60 K CA -0.908 55.444 56.287 0.107 0.000 0.869 60 K CB 1.387 33.962 32.500 0.124 0.000 1.171 60 K HN 0.024 nan 8.250 nan 0.000 0.447 61 K N 2.414 122.854 120.400 0.067 0.000 2.310 61 K HA 0.236 4.551 4.320 -0.008 0.000 0.290 61 K C -0.994 175.609 176.600 0.005 0.000 1.077 61 K CA -0.063 56.251 56.287 0.045 0.000 0.922 61 K CB 0.104 32.626 32.500 0.037 0.000 1.057 61 K HN 0.375 nan 8.250 nan 0.000 0.479 62 L N 2.831 124.039 121.223 -0.024 0.000 2.319 62 L HA 0.435 4.771 4.340 -0.008 0.000 0.267 62 L C -0.556 176.225 176.870 -0.150 0.000 1.011 62 L CA -1.216 53.550 54.840 -0.124 0.000 0.818 62 L CB 1.896 43.873 42.059 -0.136 0.000 1.316 62 L HN 0.517 nan 8.230 nan 0.000 0.432 63 D N 1.764 122.074 120.400 -0.149 0.000 2.192 63 D HA 0.609 5.244 4.640 -0.008 0.000 0.246 63 D C -0.728 175.480 176.300 -0.153 0.000 1.042 63 D CA -0.127 53.813 54.000 -0.100 0.000 0.847 63 D CB 2.521 43.332 40.800 0.019 0.000 1.186 63 D HN 0.063 nan 8.370 nan 0.000 0.461 64 I N 1.720 122.192 120.570 -0.165 0.000 2.530 64 I HA 0.508 4.674 4.170 -0.008 0.000 0.297 64 I C -0.883 175.249 176.117 0.025 0.000 1.011 64 I CA -0.835 60.380 61.300 -0.141 0.000 1.107 64 I CB 1.623 39.422 38.000 -0.335 0.000 1.285 64 I HN 0.221 nan 8.210 nan 0.000 0.436 65 F N 4.401 124.297 119.950 -0.089 0.000 2.605 65 F HA 0.767 5.289 4.527 -0.008 0.000 0.320 65 F C -0.118 175.646 175.800 -0.059 0.000 1.159 65 F CA 0.100 58.058 58.000 -0.071 0.000 0.999 65 F CB 1.566 40.503 39.000 -0.104 0.000 1.258 65 F HN 0.629 nan 8.300 nan 0.000 0.464 66 G N 4.828 113.535 108.800 -0.154 0.000 2.452 66 G HA2 0.315 4.270 3.960 -0.008 0.000 0.224 66 G HA3 0.315 4.270 3.960 -0.008 0.000 0.224 66 G C -2.068 172.816 174.900 -0.026 0.000 1.208 66 G CA -0.747 44.355 45.100 0.005 0.000 0.946 66 G HN 0.623 nan 8.290 nan 0.000 0.481 67 I N 1.556 122.180 120.570 0.091 0.000 2.406 67 I HA 0.296 4.461 4.170 -0.008 0.000 0.290 67 I C -0.880 175.337 176.117 0.167 0.000 0.999 67 I CA -0.676 60.719 61.300 0.159 0.000 1.124 67 I CB 1.962 40.093 38.000 0.217 0.000 1.289 67 I HN 0.426 nan 8.210 nan 0.000 0.441 68 D N 5.917 126.393 120.400 0.127 0.000 2.401 68 D HA -0.065 4.570 4.640 -0.008 0.000 0.254 68 D C 0.342 176.784 176.300 0.237 0.000 1.192 68 D CA 0.151 54.184 54.000 0.056 0.000 0.885 68 D CB 0.840 41.651 40.800 0.019 0.000 1.147 68 D HN 0.482 nan 8.370 nan 0.000 0.478 69 Y N 2.794 123.194 120.300 0.167 0.000 2.466 69 Y HA 0.276 4.821 4.550 -0.010 0.000 0.272 69 Y C 1.166 177.099 175.900 0.055 0.000 1.169 69 Y CA -0.369 57.766 58.100 0.058 0.000 1.285 69 Y CB -0.427 37.967 38.460 -0.110 0.000 1.078 69 Y HN 0.182 nan 8.280 nan 0.000 0.523 70 N N 0.801 119.644 118.700 0.238 0.000 2.336 70 N HA 0.213 4.948 4.740 -0.008 0.000 0.177 70 N C 1.123 176.816 175.510 0.306 0.000 1.018 70 N CA 1.392 54.571 53.050 0.215 0.000 0.878 70 N CB -0.016 38.506 38.487 0.058 0.000 0.997 70 N HN 0.614 nan 8.380 nan 0.000 0.433 71 G N 0.440 109.430 108.800 0.317 0.000 2.725 71 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.220 71 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.220 71 G C -2.665 172.204 174.900 -0.052 0.000 1.357 71 G CA -0.812 44.346 45.100 0.097 0.000 0.866 71 G HN 0.118 nan 8.290 nan 0.000 0.548 72 P HA 0.396 nan 4.420 nan 0.000 0.269 72 P C 0.950 178.218 177.300 -0.053 0.000 1.209 72 P CA 0.710 63.726 63.100 -0.141 0.000 0.776 72 P CB 0.739 32.331 31.700 -0.180 0.000 0.876 73 C N -0.562 118.712 119.300 -0.044 0.000 5.716 73 C HA -0.152 4.303 4.460 -0.008 0.000 0.276 73 C C 0.932 175.919 174.990 -0.005 0.000 1.974 73 C CA 1.065 60.071 59.018 -0.021 0.000 1.737 73 C CB -2.193 25.538 27.740 -0.015 0.000 2.710 73 C HN 0.670 nan 8.230 nan 0.000 0.494 74 K N 1.218 121.619 120.400 0.003 0.000 2.177 74 K HA 0.535 4.851 4.320 -0.008 0.000 0.238 74 K C 0.540 177.156 176.600 0.027 0.000 1.015 74 K CA 0.465 56.761 56.287 0.015 0.000 0.922 74 K CB 0.862 33.376 32.500 0.023 0.000 1.127 74 K HN 0.499 nan 8.250 nan 0.000 0.469 75 S N 0.635 116.368 115.700 0.056 0.000 2.579 75 S HA 0.117 4.582 4.470 -0.008 0.000 0.275 75 S C -0.488 174.196 174.600 0.139 0.000 1.345 75 S CA -0.553 57.710 58.200 0.105 0.000 1.031 75 S CB 0.349 63.662 63.200 0.189 0.000 0.892 75 S HN 0.309 nan 8.310 nan 0.000 0.529 76 K N 1.899 122.345 120.400 0.077 0.000 2.316 76 K HA 0.395 4.710 4.320 -0.008 0.000 0.289 76 K C -1.223 175.347 176.600 -0.050 0.000 1.070 76 K CA 0.192 56.485 56.287 0.011 0.000 0.928 76 K CB 0.157 32.635 32.500 -0.036 0.000 1.039 76 K HN 0.614 nan 8.250 nan 0.000 0.480 77 Y N 2.453 122.546 120.300 -0.346 0.000 2.512 77 Y HA 0.496 5.042 4.550 -0.007 0.000 0.348 77 Y C 0.111 175.538 175.900 -0.789 0.000 0.990 77 Y CA -1.096 56.677 58.100 -0.545 0.000 1.033 77 Y CB 1.876 39.862 38.460 -0.790 0.000 1.259 77 Y HN 0.498 nan 8.280 nan 0.000 0.461 78 M N 0.156 119.500 119.600 -0.428 0.000 2.948 78 M HA 0.626 5.102 4.480 -0.008 0.000 0.278 78 M C -2.272 174.011 176.300 -0.029 0.000 1.293 78 M CA -0.971 54.181 55.300 -0.247 0.000 0.777 78 M CB 2.409 34.990 32.600 -0.033 0.000 1.713 78 M HN 0.462 nan 8.290 nan 0.000 0.444 79 Y N 0.639 121.125 120.300 0.309 0.000 2.352 79 Y HA 0.640 5.184 4.550 -0.010 0.000 0.339 79 Y C 1.033 177.072 175.900 0.232 0.000 0.992 79 Y CA 0.802 59.091 58.100 0.316 0.000 1.100 79 Y CB 1.523 40.197 38.460 0.356 0.000 1.192 79 Y HN 1.064 nan 8.280 nan 0.000 0.458 80 G N 2.147 111.173 108.800 0.375 0.000 2.634 80 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.309 80 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.309 80 G C 1.072 176.099 174.900 0.212 0.000 1.265 80 G CA 0.582 45.853 45.100 0.285 0.000 0.998 80 G HN 1.938 nan 8.290 nan 0.000 0.551 81 G N -1.549 107.344 108.800 0.155 0.000 2.162 81 G HA2 0.264 4.219 3.960 -0.008 0.000 0.260 81 G HA3 0.264 4.219 3.960 -0.008 0.000 0.260 81 G C 0.660 175.593 174.900 0.055 0.000 0.976 81 G CA 1.381 46.544 45.100 0.104 0.000 0.655 81 G HN 2.509 nan 8.290 nan 0.000 0.533 82 A N -0.289 122.555 122.820 0.040 0.000 2.325 82 A HA 1.001 5.316 4.320 -0.008 0.000 0.333 82 A C 0.346 177.711 177.584 -0.365 0.000 1.155 82 A CA 0.662 52.612 52.037 -0.146 0.000 0.814 82 A CB 1.432 20.369 19.000 -0.104 0.000 1.206 82 A HN 1.753 nan 8.150 nan 0.000 0.482 83 T N -0.586 113.681 114.554 -0.479 0.000 2.894 83 T HA 0.588 4.934 4.350 -0.008 0.000 0.309 83 T C -0.555 173.852 174.700 -0.489 0.000 1.208 83 T CA -0.694 61.109 62.100 -0.495 0.000 1.016 83 T CB 0.568 69.327 68.868 -0.181 0.000 1.192 83 T HN 0.481 nan 8.240 nan 0.000 0.491 84 L N 2.184 123.185 121.223 -0.371 0.000 2.455 84 L HA 0.358 4.693 4.340 -0.008 0.000 0.272 84 L C 1.136 177.915 176.870 -0.150 0.000 1.174 84 L CA -0.227 54.500 54.840 -0.188 0.000 0.869 84 L CB 0.989 43.036 42.059 -0.019 0.000 1.130 84 L HN 0.798 nan 8.230 nan 0.000 0.474 85 S N 1.334 116.976 115.700 -0.098 0.000 2.600 85 S HA 0.468 4.933 4.470 -0.008 0.000 0.265 85 S C 0.939 175.454 174.600 -0.140 0.000 1.325 85 S CA 0.393 58.562 58.200 -0.051 0.000 1.002 85 S CB 0.978 64.195 63.200 0.029 0.000 0.921 85 S HN 0.980 nan 8.310 nan 0.000 0.554 86 G N 1.345 110.012 108.800 -0.222 0.000 2.175 86 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.244 86 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.244 86 G C -0.299 174.323 174.900 -0.463 0.000 0.982 86 G CA -0.173 44.808 45.100 -0.198 0.000 0.641 86 G HN 0.569 nan 8.290 nan 0.000 0.527 87 Q N 0.195 119.477 119.800 -0.864 0.000 2.508 87 Q HA 0.596 4.932 4.340 -0.008 0.000 0.247 87 Q C -1.076 174.497 176.000 -0.712 0.000 1.047 87 Q CA -0.286 55.177 55.803 -0.567 0.000 0.783 87 Q CB 0.758 29.319 28.738 -0.295 0.000 1.172 87 Q HN 0.498 nan 8.270 nan 0.000 0.515 88 Y N 0.317 120.621 120.300 0.008 0.000 2.485 88 Y HA 0.471 5.016 4.550 -0.008 0.000 0.345 88 Y C 0.534 176.441 175.900 0.010 0.000 0.998 88 Y CA -0.959 57.146 58.100 0.008 0.000 1.059 88 Y CB 1.365 39.828 38.460 0.005 0.000 1.234 88 Y HN 0.300 nan 8.280 nan 0.000 0.461 89 L N 1.481 122.810 121.223 0.177 0.000 2.453 89 L HA 0.180 4.516 4.340 -0.008 0.000 0.261 89 L C 0.894 177.820 176.870 0.093 0.000 1.179 89 L CA -0.371 54.530 54.840 0.102 0.000 0.813 89 L CB 0.439 42.545 42.059 0.078 0.000 1.110 89 L HN 0.688 nan 8.230 nan 0.000 0.466 90 N N -0.281 118.454 118.700 0.059 0.000 2.223 90 N HA -0.104 4.632 4.740 -0.008 0.000 0.185 90 N C 0.006 175.534 175.510 0.031 0.000 1.016 90 N CA 0.939 54.014 53.050 0.042 0.000 0.863 90 N CB 0.094 38.598 38.487 0.029 0.000 0.983 90 N HN 0.723 nan 8.380 nan 0.000 0.429 91 S N -1.988 113.729 115.700 0.028 0.000 2.607 91 S HA 0.763 5.228 4.470 -0.008 0.000 0.273 91 S C -0.756 173.856 174.600 0.021 0.000 1.148 91 S CA -0.986 57.224 58.200 0.018 0.000 0.833 91 S CB 1.798 65.003 63.200 0.008 0.000 1.130 91 S HN 0.207 nan 8.310 nan 0.000 0.470 92 A N 1.192 124.020 122.820 0.014 0.000 2.520 92 A HA 0.440 4.756 4.320 -0.008 0.000 0.235 92 A C 0.437 178.024 177.584 0.005 0.000 1.065 92 A CA -0.040 52.005 52.037 0.014 0.000 0.764 92 A CB -0.051 18.953 19.000 0.007 0.000 1.002 92 A HN 0.748 nan 8.150 nan 0.000 0.502 93 R N 1.707 122.210 120.500 0.005 0.000 2.255 93 R HA 0.223 4.559 4.340 -0.008 0.000 0.326 93 R C -0.737 175.540 176.300 -0.039 0.000 0.986 93 R CA -0.436 55.656 56.100 -0.014 0.000 0.847 93 R CB 0.571 30.871 30.300 -0.001 0.000 1.111 93 R HN 0.759 nan 8.270 nan 0.000 0.452 94 K N 4.469 124.833 120.400 -0.059 0.000 2.383 94 K HA 0.124 4.439 4.320 -0.008 0.000 0.286 94 K C 0.097 176.618 176.600 -0.133 0.000 1.051 94 K CA -0.337 55.897 56.287 -0.088 0.000 0.974 94 K CB 0.595 33.042 32.500 -0.088 0.000 0.968 94 K HN 0.346 nan 8.250 nan 0.000 0.475 95 I N 6.015 126.490 120.570 -0.158 0.000 2.517 95 I HA 0.059 4.225 4.170 -0.008 0.000 0.285 95 I C -2.037 173.926 176.117 -0.257 0.000 1.106 95 I CA -3.126 58.019 61.300 -0.259 0.000 1.402 95 I CB -0.234 37.623 38.000 -0.239 0.000 1.399 95 I HN 0.329 nan 8.210 nan 0.000 0.535 96 P HA 0.375 nan 4.420 nan 0.000 0.271 96 P C -0.602 176.591 177.300 -0.178 0.000 1.216 96 P CA -0.027 62.948 63.100 -0.208 0.000 0.771 96 P CB 0.647 32.228 31.700 -0.198 0.000 0.864 97 I N 2.781 123.255 120.570 -0.160 0.000 2.569 97 I HA 0.301 4.466 4.170 -0.008 0.000 0.290 97 I C -0.194 175.847 176.117 -0.128 0.000 1.088 97 I CA -0.626 60.596 61.300 -0.130 0.000 1.047 97 I CB 1.985 39.876 38.000 -0.181 0.000 1.237 97 I HN 0.150 nan 8.210 nan 0.000 0.421 98 N N 5.610 124.281 118.700 -0.048 0.000 2.438 98 N HA 0.578 5.314 4.740 -0.008 0.000 0.282 98 N C -1.340 174.063 175.510 -0.178 0.000 1.037 98 N CA -0.475 52.487 53.050 -0.148 0.000 0.942 98 N CB 2.500 40.995 38.487 0.013 0.000 1.136 98 N HN 0.334 nan 8.380 nan 0.000 0.481 99 L N 2.508 123.477 121.223 -0.423 0.000 2.409 99 L HA 0.541 4.876 4.340 -0.008 0.000 0.272 99 L C -1.506 175.159 176.870 -0.341 0.000 0.980 99 L CA -0.671 54.028 54.840 -0.236 0.000 0.826 99 L CB 1.350 43.266 42.059 -0.238 0.000 1.268 99 L HN 0.455 nan 8.230 nan 0.000 0.407 100 W N 6.117 127.366 121.300 -0.085 0.000 2.376 100 W HA 0.566 5.220 4.660 -0.010 0.000 0.312 100 W C -1.010 175.433 176.519 -0.126 0.000 1.060 100 W CA -0.790 56.528 57.345 -0.045 0.000 1.221 100 W CB 2.009 31.478 29.460 0.015 0.000 1.281 100 W HN 0.216 nan 8.180 nan 0.000 0.456 101 V N 5.203 125.138 119.914 0.036 0.000 2.328 101 V HA 0.096 4.211 4.120 -0.008 0.000 0.278 101 V C 0.556 176.730 176.094 0.133 0.000 1.021 101 V CA -0.672 61.605 62.300 -0.037 0.000 0.838 101 V CB 0.924 32.639 31.823 -0.180 0.000 0.999 101 V HN 0.667 nan 8.190 nan 0.000 0.447 102 N N 4.141 122.949 118.700 0.179 0.000 2.678 102 N HA -0.254 4.482 4.740 -0.008 0.000 0.250 102 N C 1.179 176.788 175.510 0.165 0.000 1.136 102 N CA 1.628 54.791 53.050 0.187 0.000 0.757 102 N CB -0.898 37.705 38.487 0.194 0.000 1.135 102 N HN 1.452 nan 8.380 nan 0.000 0.565 103 G N -1.395 107.529 108.800 0.207 0.000 2.184 103 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.206 103 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.206 103 G C -0.094 175.009 174.900 0.339 0.000 0.995 103 G CA 0.381 45.635 45.100 0.258 0.000 0.651 103 G HN 0.459 nan 8.290 nan 0.000 0.511 104 K N 1.702 122.246 120.400 0.240 0.000 2.234 104 K HA 0.475 4.790 4.320 -0.008 0.000 0.277 104 K C 0.124 176.747 176.600 0.038 0.000 1.038 104 K CA -0.979 55.403 56.287 0.158 0.000 0.888 104 K CB 0.102 32.670 32.500 0.114 0.000 1.091 104 K HN 0.345 nan 8.250 nan 0.000 0.467 105 H N 4.152 123.111 119.070 -0.184 0.000 2.562 105 H HA 0.303 4.854 4.556 -0.008 0.000 0.352 105 H C -0.678 174.441 175.328 -0.349 0.000 1.125 105 H CA 0.169 55.871 56.048 -0.577 0.000 1.379 105 H CB 0.848 30.172 29.762 -0.730 0.000 1.464 105 H HN 0.769 nan 8.280 nan 0.000 0.563 106 K N 2.443 122.140 120.400 -1.172 0.000 2.556 106 K HA 0.288 4.603 4.320 -0.008 0.000 0.274 106 K C -1.510 174.552 176.600 -0.897 0.000 0.966 106 K CA -0.953 54.830 56.287 -0.841 0.000 0.865 106 K CB 1.535 33.834 32.500 -0.334 0.000 1.444 106 K HN 0.370 nan 8.250 nan 0.000 0.433 107 T N 2.087 116.345 114.554 -0.493 0.000 2.845 107 T HA 0.458 4.804 4.350 -0.008 0.000 0.288 107 T C -0.402 174.175 174.700 -0.205 0.000 0.980 107 T CA -0.379 61.541 62.100 -0.299 0.000 1.071 107 T CB 0.210 68.976 68.868 -0.168 0.000 0.941 107 T HN 0.371 nan 8.240 nan 0.000 0.487 108 I N 2.216 122.672 120.570 -0.190 0.000 2.474 108 I HA 0.485 4.650 4.170 -0.008 0.000 0.294 108 I C 0.088 176.100 176.117 -0.175 0.000 1.005 108 I CA -0.189 61.014 61.300 -0.162 0.000 1.113 108 I CB 2.200 40.081 38.000 -0.197 0.000 1.289 108 I HN 0.480 nan 8.210 nan 0.000 0.436 109 S N 3.421 119.033 115.700 -0.147 0.000 2.776 109 S HA 0.684 5.149 4.470 -0.008 0.000 0.284 109 S C -0.899 173.629 174.600 -0.120 0.000 1.160 109 S CA -0.377 57.739 58.200 -0.140 0.000 1.051 109 S CB 0.839 63.975 63.200 -0.107 0.000 1.037 109 S HN 0.711 nan 8.310 nan 0.000 0.485 110 T N 2.475 116.940 114.554 -0.148 0.000 2.956 110 T HA 0.349 4.695 4.350 -0.008 0.000 0.312 110 T C 0.017 174.671 174.700 -0.076 0.000 1.151 110 T CA -0.593 61.445 62.100 -0.104 0.000 1.024 110 T CB 1.263 70.038 68.868 -0.155 0.000 1.140 110 T HN 0.441 nan 8.240 nan 0.000 0.473 111 D N 2.397 122.783 120.400 -0.022 0.000 2.309 111 D HA -0.026 4.609 4.640 -0.008 0.000 0.212 111 D C 1.553 177.864 176.300 0.019 0.000 0.968 111 D CA 1.000 54.998 54.000 -0.002 0.000 0.882 111 D CB 0.305 41.116 40.800 0.019 0.000 0.918 111 D HN 0.585 nan 8.370 nan 0.000 0.503 112 K N -0.078 120.343 120.400 0.034 0.000 2.362 112 K HA 0.057 4.372 4.320 -0.008 0.000 0.200 112 K C 0.618 177.241 176.600 0.040 0.000 1.046 112 K CA 0.581 56.923 56.287 0.093 0.000 0.952 112 K CB 0.451 33.086 32.500 0.225 0.000 0.753 112 K HN 0.159 nan 8.250 nan 0.000 0.466 113 I N 1.311 121.841 120.570 -0.067 0.000 2.595 113 I HA 0.103 4.268 4.170 -0.008 0.000 0.275 113 I C -0.660 175.410 176.117 -0.078 0.000 1.092 113 I CA -0.559 60.688 61.300 -0.087 0.000 1.145 113 I CB 1.227 39.118 38.000 -0.181 0.000 1.276 113 I HN -0.048 nan 8.210 nan 0.000 0.497 114 S N 2.762 118.435 115.700 -0.046 0.000 2.615 114 S HA 0.773 5.238 4.470 -0.008 0.000 0.269 114 S C -0.812 173.772 174.600 -0.027 0.000 1.161 114 S CA -0.651 57.528 58.200 -0.035 0.000 0.817 114 S CB 2.792 65.975 63.200 -0.028 0.000 1.131 114 S HN 0.328 nan 8.310 nan 0.000 0.467 115 T N 0.651 115.203 114.554 -0.004 0.000 3.012 115 T HA 0.448 4.794 4.350 -0.008 0.000 0.330 115 T C -0.784 173.940 174.700 0.040 0.000 1.321 115 T CA -0.378 61.726 62.100 0.007 0.000 1.067 115 T CB 1.143 70.013 68.868 0.004 0.000 1.235 115 T HN 0.877 nan 8.240 nan 0.000 0.479 116 N N 2.726 121.460 118.700 0.057 0.000 2.235 116 N HA 0.116 4.851 4.740 -0.008 0.000 0.209 116 N C -0.249 175.385 175.510 0.206 0.000 1.122 116 N CA -0.386 52.722 53.050 0.096 0.000 0.845 116 N CB 0.115 38.635 38.487 0.054 0.000 1.004 116 N HN 0.508 nan 8.380 nan 0.000 0.499 117 K N 1.074 121.583 120.400 0.183 0.000 2.297 117 K HA 0.168 4.483 4.320 -0.008 0.000 0.286 117 K C 0.664 177.314 176.600 0.084 0.000 1.053 117 K CA -0.331 56.063 56.287 0.179 0.000 0.940 117 K CB 1.720 34.288 32.500 0.115 0.000 1.019 117 K HN -0.029 nan 8.250 nan 0.000 0.475 118 K N 1.531 121.943 120.400 0.020 0.000 2.074 118 K HA -0.104 4.211 4.320 -0.008 0.000 0.209 118 K C 0.277 176.891 176.600 0.024 0.000 1.048 118 K CA 1.224 57.518 56.287 0.011 0.000 0.926 118 K CB 0.027 32.507 32.500 -0.035 0.000 0.713 118 K HN 0.424 nan 8.250 nan 0.000 0.444 119 L N 0.627 121.850 121.223 -0.001 0.000 2.356 119 L HA 0.427 4.762 4.340 -0.008 0.000 0.277 119 L C -0.982 175.891 176.870 0.006 0.000 0.996 119 L CA -0.838 54.008 54.840 0.010 0.000 0.822 119 L CB 2.065 44.127 42.059 0.005 0.000 1.256 119 L HN -0.203 nan 8.230 nan 0.000 0.413 120 V N 1.686 121.607 119.914 0.011 0.000 2.962 120 V HA 0.598 4.714 4.120 -0.008 0.000 0.313 120 V C -0.047 176.034 176.094 -0.021 0.000 1.099 120 V CA -0.339 61.958 62.300 -0.006 0.000 0.971 120 V CB 2.855 34.688 31.823 0.017 0.000 1.028 120 V HN 0.867 nan 8.190 nan 0.000 0.430 121 T N 2.815 117.352 114.554 -0.029 0.000 2.910 121 T HA 0.533 4.878 4.350 -0.008 0.000 0.293 121 T C 1.247 175.949 174.700 0.003 0.000 1.015 121 T CA 0.191 62.285 62.100 -0.010 0.000 1.094 121 T CB 1.501 70.377 68.868 0.013 0.000 0.968 121 T HN 1.230 nan 8.240 nan 0.000 0.521 122 A N 1.506 124.316 122.820 -0.018 0.000 1.908 122 A HA -0.188 4.128 4.320 -0.008 0.000 0.218 122 A C 2.398 180.151 177.584 0.281 0.000 1.181 122 A CA 2.115 54.126 52.037 -0.043 0.000 0.627 122 A CB -1.218 17.654 19.000 -0.214 0.000 0.818 122 A HN 1.030 nan 8.150 nan 0.000 0.445 123 Q N -0.232 119.667 119.800 0.165 0.000 2.029 123 Q HA -0.330 4.006 4.340 -0.008 0.000 0.209 123 Q C 2.071 178.085 176.000 0.025 0.000 0.999 123 Q CA 2.653 58.375 55.803 -0.135 0.000 0.857 123 Q CB -0.326 28.096 28.738 -0.527 0.000 0.926 123 Q HN 0.796 nan 8.270 nan 0.000 0.415 124 E N -0.395 119.764 120.200 -0.067 0.000 2.065 124 E HA -0.245 4.101 4.350 -0.008 0.000 0.201 124 E C 1.919 178.340 176.600 -0.299 0.000 1.016 124 E CA 1.896 57.988 56.400 -0.513 0.000 0.818 124 E CB -0.204 28.992 29.700 -0.840 0.000 0.749 124 E HN 0.481 nan 8.360 nan 0.000 0.453 125 I N 1.651 122.210 120.570 -0.019 0.000 2.179 125 I HA -0.224 3.941 4.170 -0.008 0.000 0.242 125 I C 2.314 178.563 176.117 0.220 0.000 1.088 125 I CA 1.681 63.063 61.300 0.138 0.000 1.357 125 I CB -1.483 36.734 38.000 0.361 0.000 1.051 125 I HN 0.309 nan 8.210 nan 0.000 0.409 126 D N 0.759 121.412 120.400 0.421 0.000 2.144 126 D HA -0.113 4.522 4.640 -0.008 0.000 0.200 126 D C 2.219 178.722 176.300 0.338 0.000 0.978 126 D CA 0.847 55.120 54.000 0.454 0.000 0.833 126 D CB 0.190 41.460 40.800 0.784 0.000 0.961 126 D HN 0.081 nan 8.370 nan 0.000 0.470 127 V N 0.706 120.845 119.914 0.375 0.000 2.237 127 V HA -0.245 3.870 4.120 -0.008 0.000 0.245 127 V C 2.504 178.799 176.094 0.335 0.000 1.046 127 V CA 1.978 64.551 62.300 0.455 0.000 1.007 127 V CB -0.497 31.663 31.823 0.560 0.000 0.638 127 V HN 0.209 nan 8.190 nan 0.000 0.445 128 K N -0.321 120.219 120.400 0.234 0.000 2.074 128 K HA -0.257 4.058 4.320 -0.008 0.000 0.209 128 K C 2.109 178.809 176.600 0.167 0.000 1.048 128 K CA 1.925 58.324 56.287 0.187 0.000 0.926 128 K CB -0.546 31.990 32.500 0.059 0.000 0.713 128 K HN 0.334 nan 8.250 nan 0.000 0.444 129 L N 1.537 122.827 121.223 0.112 0.000 1.989 129 L HA -0.226 4.109 4.340 -0.008 0.000 0.211 129 L C 2.193 179.128 176.870 0.108 0.000 1.071 129 L CA 1.733 56.615 54.840 0.070 0.000 0.749 129 L CB -0.267 41.798 42.059 0.010 0.000 0.890 129 L HN 0.032 nan 8.230 nan 0.000 0.431 130 R N -0.720 119.825 120.500 0.076 0.000 2.081 130 R HA -0.128 4.207 4.340 -0.008 0.000 0.235 130 R C 2.369 178.714 176.300 0.076 0.000 1.131 130 R CA 1.761 57.854 56.100 -0.010 0.000 0.960 130 R CB -0.368 29.866 30.300 -0.110 0.000 0.856 130 R HN 0.442 nan 8.270 nan 0.000 0.436 131 R N -0.616 120.006 120.500 0.202 0.000 2.096 131 R HA -0.174 4.161 4.340 -0.008 0.000 0.235 131 R C 2.114 178.523 176.300 0.181 0.000 1.127 131 R CA 1.526 57.761 56.100 0.225 0.000 0.968 131 R CB -0.424 30.061 30.300 0.307 0.000 0.861 131 R HN 0.289 nan 8.270 nan 0.000 0.440 132 Y N 1.593 121.939 120.300 0.075 0.000 2.114 132 Y HA -0.193 4.353 4.550 -0.007 0.000 0.284 132 Y C 1.971 177.896 175.900 0.041 0.000 1.143 132 Y CA 1.553 59.684 58.100 0.053 0.000 1.135 132 Y CB -0.239 38.247 38.460 0.043 0.000 0.980 132 Y HN -0.078 nan 8.280 nan 0.000 0.499 133 L N 0.093 121.399 121.223 0.138 0.000 2.131 133 L HA -0.239 4.096 4.340 -0.008 0.000 0.210 133 L C 2.537 179.365 176.870 -0.070 0.000 1.092 133 L CA 1.655 56.517 54.840 0.037 0.000 0.759 133 L CB -0.622 41.367 42.059 -0.118 0.000 0.903 133 L HN 0.304 nan 8.230 nan 0.000 0.435 134 Q N 0.784 120.519 119.800 -0.109 0.000 2.016 134 Q HA -0.224 4.111 4.340 -0.008 0.000 0.200 134 Q C 1.960 177.944 176.000 -0.026 0.000 0.978 134 Q CA 1.813 57.572 55.803 -0.074 0.000 0.833 134 Q CB -0.113 28.633 28.738 0.013 0.000 0.895 134 Q HN 0.432 nan 8.270 nan 0.000 0.427 135 E N -0.348 119.822 120.200 -0.049 0.000 2.130 135 E HA -0.201 4.144 4.350 -0.008 0.000 0.196 135 E C 1.858 178.346 176.600 -0.185 0.000 0.998 135 E CA 1.355 57.702 56.400 -0.088 0.000 0.806 135 E CB 0.047 29.689 29.700 -0.098 0.000 0.738 135 E HN 0.405 nan 8.360 nan 0.000 0.459 136 E N -0.784 119.223 120.200 -0.322 0.000 2.251 136 E HA -0.018 4.328 4.350 -0.008 0.000 0.194 136 E C 0.936 177.197 176.600 -0.564 0.000 0.964 136 E CA 0.766 56.851 56.400 -0.525 0.000 0.868 136 E CB 0.295 29.495 29.700 -0.833 0.000 0.828 136 E HN 0.407 nan 8.360 nan 0.000 0.481 137 Y N -0.106 120.136 120.300 -0.097 0.000 2.527 137 Y HA 0.193 4.737 4.550 -0.011 0.000 0.247 137 Y C 0.346 176.303 175.900 0.095 0.000 1.138 137 Y CA -0.380 57.713 58.100 -0.011 0.000 1.228 137 Y CB 0.369 38.650 38.460 -0.298 0.000 1.252 137 Y HN -0.075 nan 8.280 nan 0.000 0.531 138 N N 0.767 119.548 118.700 0.134 0.000 2.727 138 N HA -0.247 4.488 4.740 -0.008 0.000 0.249 138 N C 0.524 176.139 175.510 0.176 0.000 1.048 138 N CA 0.446 53.585 53.050 0.148 0.000 0.714 138 N CB -1.345 37.245 38.487 0.171 0.000 0.959 138 N HN 0.476 nan 8.380 nan 0.000 0.544 139 I N 0.022 120.609 120.570 0.028 0.000 2.163 139 I HA -0.238 3.928 4.170 -0.008 0.000 0.243 139 I C 1.216 177.341 176.117 0.014 0.000 1.085 139 I CA 1.556 62.822 61.300 -0.057 0.000 1.347 139 I CB -0.175 37.508 38.000 -0.528 0.000 1.044 139 I HN 0.376 nan 8.210 nan 0.000 0.408 140 Y N 0.758 121.102 120.300 0.074 0.000 2.468 140 Y HA 0.487 5.033 4.550 -0.007 0.000 0.268 140 Y C 1.147 177.290 175.900 0.404 0.000 1.177 140 Y CA -0.194 57.967 58.100 0.102 0.000 1.265 140 Y CB -0.671 37.841 38.460 0.086 0.000 1.103 140 Y HN 0.154 nan 8.280 nan 0.000 0.522 141 G N -0.129 108.933 108.800 0.437 0.000 2.733 141 G HA2 -0.219 3.737 3.960 -0.008 0.000 0.686 141 G HA3 -0.219 3.737 3.960 -0.008 0.000 0.686 141 G C -0.388 174.718 174.900 0.343 0.000 1.373 141 G CA -0.438 44.873 45.100 0.352 0.000 0.838 141 G HN 0.546 nan 8.290 nan 0.000 0.588 142 H N -0.958 118.320 119.070 0.345 0.000 2.655 142 H HA -0.214 4.331 4.556 -0.018 0.000 0.313 142 H C 1.459 176.907 175.328 0.200 0.000 1.141 142 H CA 1.527 57.728 56.048 0.256 0.000 1.138 142 H CB -1.701 28.193 29.762 0.220 0.000 1.446 142 H HN 1.175 nan 8.280 nan 0.000 0.415 143 N N 0.021 118.870 118.700 0.250 0.000 2.260 143 N HA 0.028 4.763 4.740 -0.008 0.000 0.230 143 N C 0.789 176.389 175.510 0.151 0.000 1.323 143 N CA 0.336 53.497 53.050 0.184 0.000 0.897 143 N CB 0.459 39.025 38.487 0.132 0.000 1.146 143 N HN 0.084 nan 8.380 nan 0.000 0.460 144 S N -2.593 113.174 115.700 0.111 0.000 2.556 144 S HA 0.025 4.490 4.470 -0.008 0.000 0.216 144 S C 1.147 175.785 174.600 0.062 0.000 0.970 144 S CA 0.242 58.494 58.200 0.087 0.000 0.912 144 S CB -0.562 62.682 63.200 0.074 0.000 0.790 144 S HN 0.866 nan 8.310 nan 0.000 0.504 145 T N -2.438 112.149 114.554 0.054 0.000 2.978 145 T HA 0.475 4.820 4.350 -0.008 0.000 0.248 145 T C 1.731 176.447 174.700 0.027 0.000 1.018 145 T CA 0.714 62.830 62.100 0.026 0.000 1.026 145 T CB -0.074 68.790 68.868 -0.006 0.000 1.032 145 T HN 0.600 nan 8.240 nan 0.000 0.485 146 G N 1.869 110.699 108.800 0.051 0.000 2.205 146 G HA2 -0.262 3.694 3.960 -0.008 0.000 0.261 146 G HA3 -0.262 3.694 3.960 -0.008 0.000 0.261 146 G C 0.057 174.978 174.900 0.035 0.000 0.980 146 G CA 0.306 45.440 45.100 0.056 0.000 0.632 146 G HN 0.682 nan 8.290 nan 0.000 0.533 147 K N -0.025 120.379 120.400 0.005 0.000 2.202 147 K HA 0.471 4.786 4.320 -0.008 0.000 0.264 147 K C 1.345 177.951 176.600 0.010 0.000 1.010 147 K CA 0.529 56.798 56.287 -0.030 0.000 0.940 147 K CB 0.811 33.254 32.500 -0.094 0.000 0.983 147 K HN 1.247 nan 8.250 nan 0.000 0.475 148 G N 1.531 110.341 108.800 0.017 0.000 2.141 148 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.231 148 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.231 148 G C 0.706 175.617 174.900 0.018 0.000 0.984 148 G CA 0.196 45.402 45.100 0.176 0.000 0.660 148 G HN 0.663 nan 8.290 nan 0.000 0.525 149 K N 0.507 120.864 120.400 -0.071 0.000 2.127 149 K HA -0.187 4.129 4.320 -0.008 0.000 0.208 149 K C 2.297 178.732 176.600 -0.274 0.000 1.047 149 K CA 1.808 58.032 56.287 -0.106 0.000 0.927 149 K CB -0.184 32.282 32.500 -0.058 0.000 0.716 149 K HN 0.800 nan 8.250 nan 0.000 0.450 150 E N -0.024 119.940 120.200 -0.394 0.000 2.427 150 E HA -0.145 4.200 4.350 -0.008 0.000 0.196 150 E C 0.986 177.228 176.600 -0.597 0.000 1.028 150 E CA 0.752 56.853 56.400 -0.498 0.000 0.864 150 E CB -0.095 29.265 29.700 -0.565 0.000 0.813 150 E HN 0.434 nan 8.360 nan 0.000 0.514 151 Y N 1.276 121.398 120.300 -0.296 0.000 2.523 151 Y HA 0.272 4.816 4.550 -0.010 0.000 0.279 151 Y C 1.558 177.102 175.900 -0.592 0.000 1.139 151 Y CA 0.463 58.310 58.100 -0.421 0.000 1.296 151 Y CB 0.419 38.605 38.460 -0.456 0.000 1.045 151 Y HN 0.249 nan 8.280 nan 0.000 0.538 152 G N 0.071 108.487 108.800 -0.639 0.000 2.587 152 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.212 152 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.212 152 G C -0.712 173.488 174.900 -1.168 0.000 1.327 152 G CA -0.176 44.428 45.100 -0.826 0.000 0.898 152 G HN 0.202 nan 8.290 nan 0.000 0.551 153 Y N 0.029 120.103 120.300 -0.376 0.000 2.830 153 Y HA 0.362 4.905 4.550 -0.011 0.000 0.248 153 Y C 1.770 177.474 175.900 -0.327 0.000 1.119 153 Y CA -0.157 57.617 58.100 -0.542 0.000 1.164 153 Y CB 0.625 38.441 38.460 -1.073 0.000 1.237 153 Y HN 0.445 nan 8.280 nan 0.000 0.598 154 K N 0.450 120.738 120.400 -0.186 0.000 2.365 154 K HA 0.057 4.372 4.320 -0.008 0.000 0.197 154 K C 1.099 177.785 176.600 0.143 0.000 1.042 154 K CA 0.683 56.932 56.287 -0.063 0.000 0.987 154 K CB 0.245 32.610 32.500 -0.224 0.000 0.779 154 K HN 0.293 nan 8.250 nan 0.000 0.484 155 S N 1.373 117.185 115.700 0.187 0.000 2.624 155 S HA 0.058 4.523 4.470 -0.008 0.000 0.263 155 S C 1.075 175.874 174.600 0.331 0.000 1.287 155 S CA -0.617 57.815 58.200 0.387 0.000 0.990 155 S CB 1.293 64.756 63.200 0.439 0.000 0.950 155 S HN 0.250 nan 8.310 nan 0.000 0.561 156 K N -0.207 120.364 120.400 0.285 0.000 2.281 156 K HA -0.064 4.252 4.320 -0.008 0.000 0.203 156 K C 1.091 177.763 176.600 0.119 0.000 1.046 156 K CA 1.503 57.871 56.287 0.136 0.000 0.938 156 K CB -0.671 31.823 32.500 -0.011 0.000 0.737 156 K HN 0.557 nan 8.250 nan 0.000 0.458 157 F N -0.269 119.853 119.950 0.287 0.000 2.748 157 F HA 0.081 4.629 4.527 0.035 0.000 0.299 157 F C -0.148 175.885 175.800 0.388 0.000 1.154 157 F CA 0.088 58.295 58.000 0.346 0.000 1.446 157 F CB -0.284 38.974 39.000 0.429 0.000 1.112 157 F HN 0.001 nan 8.300 nan 0.000 0.584 158 Y N 1.016 121.505 120.300 0.315 0.000 3.178 158 Y HA -0.284 4.279 4.550 0.023 0.000 0.200 158 Y C 0.336 176.393 175.900 0.263 0.000 1.427 158 Y CA -0.338 57.898 58.100 0.227 0.000 1.250 158 Y CB -1.528 36.996 38.460 0.106 0.000 1.421 158 Y HN 0.169 nan 8.280 nan 0.000 0.506 159 S N -1.791 114.014 115.700 0.175 0.000 2.880 159 S HA 0.849 5.314 4.470 -0.008 0.000 0.308 159 S C 0.767 175.266 174.600 -0.168 0.000 1.195 159 S CA -0.499 57.736 58.200 0.058 0.000 0.866 159 S CB 1.346 64.702 63.200 0.261 0.000 1.254 159 S HN 0.702 nan 8.310 nan 0.000 0.571 160 G N -0.572 108.028 108.800 -0.334 0.000 3.233 160 G HA2 0.483 4.438 3.960 -0.008 0.000 0.234 160 G HA3 0.483 4.438 3.960 -0.008 0.000 0.234 160 G C -0.694 173.641 174.900 -0.941 0.000 1.137 160 G CA -0.179 44.458 45.100 -0.773 0.000 0.763 160 G HN 0.369 nan 8.290 nan 0.000 0.549 161 F N 0.382 120.332 119.950 0.001 0.000 2.569 161 F HA 0.379 4.899 4.527 -0.012 0.000 0.312 161 F C 0.248 175.901 175.800 -0.245 0.000 1.109 161 F CA -1.476 56.489 58.000 -0.058 0.000 0.919 161 F CB 2.136 41.068 39.000 -0.114 0.000 1.211 161 F HN 0.025 nan 8.300 nan 0.000 0.446 162 N N 0.201 118.753 118.700 -0.246 0.000 2.082 162 N HA 0.121 4.856 4.740 -0.008 0.000 0.228 162 N C -0.652 174.460 175.510 -0.662 0.000 1.341 162 N CA -0.327 52.427 53.050 -0.493 0.000 0.873 162 N CB 0.665 39.111 38.487 -0.068 0.000 1.137 162 N HN 0.557 nan 8.380 nan 0.000 0.505 163 K N -0.068 119.973 120.400 -0.599 0.000 2.375 163 K HA 0.720 5.035 4.320 -0.008 0.000 0.249 163 K C -1.164 175.417 176.600 -0.033 0.000 0.942 163 K CA -0.626 55.515 56.287 -0.243 0.000 0.806 163 K CB 1.827 34.266 32.500 -0.102 0.000 1.227 163 K HN 0.184 nan 8.250 nan 0.000 0.430 164 G N 2.513 111.448 108.800 0.225 0.000 2.384 164 G HA2 0.223 4.178 3.960 -0.008 0.000 0.300 164 G HA3 0.223 4.178 3.960 -0.008 0.000 0.300 164 G C -2.149 172.874 174.900 0.205 0.000 1.582 164 G CA -0.918 44.331 45.100 0.249 0.000 0.875 164 G HN 0.598 nan 8.290 nan 0.000 0.628 165 K N -0.540 119.920 120.400 0.100 0.000 2.469 165 K HA 0.786 5.102 4.320 -0.008 0.000 0.254 165 K C -1.642 174.977 176.600 0.032 0.000 0.939 165 K CA -1.099 55.234 56.287 0.077 0.000 0.812 165 K CB 2.865 35.395 32.500 0.050 0.000 1.301 165 K HN 1.015 nan 8.250 nan 0.000 0.433 166 V N 4.007 123.946 119.914 0.042 0.000 2.328 166 V HA 0.346 4.461 4.120 -0.008 0.000 0.278 166 V C -1.055 174.989 176.094 -0.084 0.000 1.021 166 V CA -0.899 61.382 62.300 -0.031 0.000 0.838 166 V CB 0.912 32.726 31.823 -0.015 0.000 0.999 166 V HN 0.742 nan 8.190 nan 0.000 0.447 167 L N 7.598 128.739 121.223 -0.136 0.000 2.265 167 L HA 0.557 4.893 4.340 -0.008 0.000 0.288 167 L C -0.671 176.013 176.870 -0.311 0.000 1.058 167 L CA 0.270 54.991 54.840 -0.199 0.000 0.809 167 L CB 0.755 42.716 42.059 -0.164 0.000 1.179 167 L HN 0.613 nan 8.230 nan 0.000 0.429 168 F N 4.830 124.409 119.950 -0.619 0.000 2.439 168 F HA 0.180 4.701 4.527 -0.009 0.000 0.356 168 F C 0.493 176.050 175.800 -0.406 0.000 1.161 168 F CA -0.013 57.634 58.000 -0.589 0.000 1.151 168 F CB -0.010 38.219 39.000 -1.285 0.000 1.222 168 F HN 0.560 nan 8.300 nan 0.000 0.558 169 H N 5.294 124.225 119.070 -0.232 0.000 2.908 169 H HA 0.384 4.935 4.556 -0.008 0.000 0.269 169 H C -0.418 174.826 175.328 -0.140 0.000 1.303 169 H CA -0.644 55.228 56.048 -0.293 0.000 1.341 169 H CB 0.292 29.654 29.762 -0.667 0.000 1.519 169 H HN 0.501 nan 8.280 nan 0.000 0.505 170 L N 3.814 125.154 121.223 0.196 0.000 2.375 170 L HA 0.161 4.496 4.340 -0.008 0.000 0.271 170 L C 1.329 178.323 176.870 0.206 0.000 1.107 170 L CA -0.351 54.616 54.840 0.212 0.000 0.806 170 L CB 1.197 43.354 42.059 0.163 0.000 1.146 170 L HN 0.761 nan 8.230 nan 0.000 0.447 171 N N 1.140 119.946 118.700 0.177 0.000 2.058 171 N HA -0.157 4.578 4.740 -0.008 0.000 0.191 171 N C -0.171 175.405 175.510 0.111 0.000 1.037 171 N CA 1.617 54.746 53.050 0.131 0.000 0.848 171 N CB 0.131 38.684 38.487 0.110 0.000 1.021 171 N HN 0.786 nan 8.380 nan 0.000 0.422 172 D N -0.816 119.645 120.400 0.101 0.000 2.760 172 D HA 0.212 4.848 4.640 -0.008 0.000 0.314 172 D C -0.631 175.710 176.300 0.069 0.000 1.464 172 D CA -0.226 53.819 54.000 0.076 0.000 0.797 172 D CB 0.288 41.124 40.800 0.059 0.000 1.149 172 D HN 0.019 nan 8.370 nan 0.000 0.455 173 E N -0.123 120.127 120.200 0.083 0.000 2.445 173 E HA 0.385 4.730 4.350 -0.008 0.000 0.273 173 E C -0.663 175.986 176.600 0.081 0.000 0.961 173 E CA -1.176 55.267 56.400 0.072 0.000 0.807 173 E CB 1.213 30.956 29.700 0.073 0.000 1.362 173 E HN -0.171 nan 8.360 nan 0.000 0.453 174 K N 0.550 120.993 120.400 0.071 0.000 2.350 174 K HA 0.205 4.520 4.320 -0.008 0.000 0.279 174 K C -0.318 176.353 176.600 0.117 0.000 1.027 174 K CA 0.221 56.549 56.287 0.069 0.000 0.969 174 K CB 0.484 33.012 32.500 0.047 0.000 0.954 174 K HN 0.295 nan 8.250 nan 0.000 0.474 175 S N 3.003 118.737 115.700 0.057 0.000 2.603 175 S HA 0.571 5.036 4.470 -0.008 0.000 0.268 175 S C -0.587 174.064 174.600 0.085 0.000 1.317 175 S CA -0.494 57.711 58.200 0.007 0.000 1.012 175 S CB 0.054 63.153 63.200 -0.168 0.000 0.926 175 S HN 0.468 nan 8.310 nan 0.000 0.539 176 F N -0.840 119.059 119.950 -0.086 0.000 2.631 176 F HA 0.802 5.324 4.527 -0.009 0.000 0.308 176 F C -0.508 175.211 175.800 -0.135 0.000 1.097 176 F CA -1.069 56.856 58.000 -0.124 0.000 0.952 176 F CB 1.183 40.079 39.000 -0.174 0.000 1.307 176 F HN 0.479 nan 8.300 nan 0.000 0.450 177 S N 0.949 116.626 115.700 -0.037 0.000 2.536 177 S HA 0.727 5.192 4.470 -0.008 0.000 0.287 177 S C -1.947 172.692 174.600 0.066 0.000 1.101 177 S CA -0.647 57.501 58.200 -0.088 0.000 0.950 177 S CB 1.401 64.575 63.200 -0.043 0.000 1.056 177 S HN 0.580 nan 8.310 nan 0.000 0.481 178 Y N 0.960 121.375 120.300 0.192 0.000 2.342 178 Y HA 0.495 5.041 4.550 -0.007 0.000 0.334 178 Y C 0.442 176.395 175.900 0.088 0.000 1.067 178 Y CA -1.477 56.703 58.100 0.134 0.000 1.128 178 Y CB 0.703 39.281 38.460 0.197 0.000 1.200 178 Y HN 0.753 nan 8.280 nan 0.000 0.464 179 D N 2.357 122.893 120.400 0.225 0.000 2.383 179 D HA 0.083 4.718 4.640 -0.008 0.000 0.252 179 D C 0.509 176.928 176.300 0.198 0.000 1.166 179 D CA 0.297 54.412 54.000 0.192 0.000 0.879 179 D CB 0.983 41.884 40.800 0.169 0.000 1.164 179 D HN 0.640 nan 8.370 nan 0.000 0.462 180 L N 2.860 124.182 121.223 0.165 0.000 2.509 180 L HA 0.075 4.411 4.340 -0.008 0.000 0.222 180 L C 0.685 177.413 176.870 -0.237 0.000 1.123 180 L CA 0.286 55.090 54.840 -0.060 0.000 0.856 180 L CB -0.010 41.929 42.059 -0.201 0.000 0.985 180 L HN 0.386 nan 8.230 nan 0.000 0.456 181 F N -1.882 118.171 119.950 0.171 0.000 2.835 181 F HA 0.186 4.702 4.527 -0.018 0.000 0.342 181 F C 0.062 176.004 175.800 0.235 0.000 1.202 181 F CA -0.804 57.315 58.000 0.197 0.000 1.240 181 F CB 0.232 39.342 39.000 0.184 0.000 1.005 181 F HN -0.123 nan 8.300 nan 0.000 0.507 182 Y N 1.161 121.561 120.300 0.167 0.000 2.313 182 Y HA 0.363 4.914 4.550 0.001 0.000 0.332 182 Y C 1.258 177.190 175.900 0.053 0.000 1.071 182 Y CA -0.458 57.721 58.100 0.130 0.000 1.169 182 Y CB 1.293 39.818 38.460 0.109 0.000 1.192 182 Y HN 0.221 nan 8.280 nan 0.000 0.487 183 T N 1.516 115.758 114.554 -0.520 0.000 2.971 183 T HA 0.490 4.835 4.350 -0.008 0.000 0.252 183 T C 1.104 175.614 174.700 -0.317 0.000 1.022 183 T CA 0.246 62.138 62.100 -0.346 0.000 0.980 183 T CB -0.308 68.488 68.868 -0.120 0.000 1.044 183 T HN 1.283 nan 8.240 nan 0.000 0.501 184 G N 3.077 111.316 108.800 -0.935 0.000 2.527 184 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.268 184 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.268 184 G C 0.274 175.085 174.900 -0.149 0.000 1.175 184 G CA 0.524 45.342 45.100 -0.470 0.000 0.962 184 G HN 0.650 nan 8.290 nan 0.000 0.560 185 D N 0.591 120.947 120.400 -0.074 0.000 2.340 185 D HA 0.420 5.055 4.640 -0.008 0.000 0.220 185 D C 1.684 177.960 176.300 -0.040 0.000 1.039 185 D CA 1.410 55.382 54.000 -0.047 0.000 0.866 185 D CB 0.108 40.885 40.800 -0.040 0.000 0.913 185 D HN 2.094 nan 8.370 nan 0.000 0.523 186 G N -0.839 107.948 108.800 -0.021 0.000 2.421 186 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.188 186 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.188 186 G C 0.068 174.999 174.900 0.051 0.000 1.001 186 G CA -0.103 45.020 45.100 0.038 0.000 0.693 186 G HN 0.603 nan 8.290 nan 0.000 0.479 187 V N -1.692 118.144 119.914 -0.129 0.000 2.732 187 V HA 0.718 4.833 4.120 -0.008 0.000 0.310 187 V C -1.026 174.584 176.094 -0.808 0.000 1.053 187 V CA -1.709 60.406 62.300 -0.307 0.000 0.957 187 V CB 1.698 33.376 31.823 -0.242 0.000 1.018 187 V HN -0.037 nan 8.190 nan 0.000 0.452 188 P HA -0.132 nan 4.420 nan 0.000 0.218 188 P C 1.631 178.394 177.300 -0.895 0.000 1.148 188 P CA 1.115 63.295 63.100 -1.534 0.000 0.822 188 P CB 0.222 31.127 31.700 -1.325 0.000 0.784 189 V N -1.101 118.449 119.914 -0.607 0.000 3.078 189 V HA -0.158 3.957 4.120 -0.008 0.000 0.265 189 V C 2.164 178.071 176.094 -0.310 0.000 1.122 189 V CA 2.293 64.255 62.300 -0.564 0.000 1.141 189 V CB -0.897 30.509 31.823 -0.695 0.000 0.735 189 V HN 0.162 nan 8.190 nan 0.000 0.498 190 S N 0.098 115.564 115.700 -0.390 0.000 2.433 190 S HA -0.008 4.457 4.470 -0.008 0.000 0.216 190 S C 1.722 176.243 174.600 -0.132 0.000 1.031 190 S CA 0.971 59.033 58.200 -0.230 0.000 0.931 190 S CB -0.338 62.750 63.200 -0.188 0.000 0.875 190 S HN 0.749 nan 8.310 nan 0.000 0.553 191 F N 1.579 121.491 119.950 -0.064 0.000 2.502 191 F HA 0.360 4.878 4.527 -0.014 0.000 0.298 191 F C 1.439 177.263 175.800 0.040 0.000 1.111 191 F CA 0.454 58.474 58.000 0.033 0.000 1.445 191 F CB -0.751 38.182 39.000 -0.112 0.000 1.081 191 F HN 0.142 nan 8.300 nan 0.000 0.558 192 L N 0.510 121.743 121.223 0.017 0.000 2.591 192 L HA 0.100 4.435 4.340 -0.008 0.000 0.228 192 L C 2.354 179.124 176.870 -0.168 0.000 1.133 192 L CA 0.285 55.221 54.840 0.161 0.000 0.880 192 L CB -0.443 41.842 42.059 0.377 0.000 1.033 192 L HN 0.168 nan 8.230 nan 0.000 0.450 193 K N 1.531 121.662 120.400 -0.449 0.000 2.365 193 K HA -0.118 4.198 4.320 -0.008 0.000 0.199 193 K C 1.979 178.222 176.600 -0.595 0.000 1.045 193 K CA 0.762 56.463 56.287 -0.977 0.000 0.962 193 K CB -0.031 32.107 32.500 -0.604 0.000 0.759 193 K HN 0.488 nan 8.250 nan 0.000 0.469 194 I N -1.967 118.320 120.570 -0.471 0.000 2.657 194 I HA -0.219 3.946 4.170 -0.008 0.000 0.261 194 I C 0.875 176.728 176.117 -0.440 0.000 1.212 194 I CA 1.184 62.184 61.300 -0.499 0.000 1.453 194 I CB -0.376 37.216 38.000 -0.680 0.000 1.092 194 I HN -0.017 nan 8.210 nan 0.000 0.452 195 Y N 1.821 121.994 120.300 -0.211 0.000 2.462 195 Y HA 0.092 4.637 4.550 -0.009 0.000 0.261 195 Y C 2.380 178.291 175.900 0.019 0.000 1.146 195 Y CA 0.045 58.106 58.100 -0.064 0.000 1.283 195 Y CB -0.545 37.968 38.460 0.089 0.000 1.090 195 Y HN 0.434 nan 8.280 nan 0.000 0.526 196 E N 0.512 120.743 120.200 0.051 0.000 2.267 196 E HA -0.224 4.121 4.350 -0.008 0.000 0.197 196 E C 0.981 177.656 176.600 0.124 0.000 0.998 196 E CA 1.521 58.001 56.400 0.132 0.000 0.830 196 E CB -0.400 29.293 29.700 -0.013 0.000 0.751 196 E HN 0.447 nan 8.360 nan 0.000 0.491 197 D N 1.067 121.503 120.400 0.060 0.000 2.350 197 D HA -0.220 4.415 4.640 -0.008 0.000 0.216 197 D C 0.304 176.648 176.300 0.074 0.000 0.968 197 D CA 0.900 54.925 54.000 0.040 0.000 0.894 197 D CB -0.797 39.987 40.800 -0.027 0.000 0.909 197 D HN 0.414 nan 8.370 nan 0.000 0.520 198 N N -0.808 117.972 118.700 0.132 0.000 2.721 198 N HA -0.279 4.456 4.740 -0.008 0.000 0.249 198 N C -0.849 174.719 175.510 0.096 0.000 1.072 198 N CA 0.588 53.734 53.050 0.161 0.000 0.710 198 N CB -0.879 37.748 38.487 0.233 0.000 0.993 198 N HN 0.145 nan 8.380 nan 0.000 0.547 199 K N 0.958 121.368 120.400 0.018 0.000 2.466 199 K HA 0.107 4.422 4.320 -0.008 0.000 0.278 199 K C -0.438 176.133 176.600 -0.048 0.000 1.048 199 K CA 0.640 56.873 56.287 -0.090 0.000 1.088 199 K CB 0.208 32.545 32.500 -0.271 0.000 0.884 199 K HN 0.296 nan 8.250 nan 0.000 0.478 200 I N 6.761 127.313 120.570 -0.031 0.000 2.441 200 I HA 0.386 4.552 4.170 -0.008 0.000 0.295 200 I C 0.076 176.167 176.117 -0.044 0.000 0.994 200 I CA -1.001 60.295 61.300 -0.008 0.000 1.144 200 I CB 1.232 39.272 38.000 0.066 0.000 1.314 200 I HN 0.567 nan 8.210 nan 0.000 0.445 201 I N 1.117 121.649 120.570 -0.063 0.000 2.785 201 I HA 0.526 4.691 4.170 -0.008 0.000 0.302 201 I C -0.623 175.480 176.117 -0.024 0.000 1.069 201 I CA -0.862 60.391 61.300 -0.078 0.000 1.045 201 I CB 1.897 39.756 38.000 -0.235 0.000 1.236 201 I HN 0.503 nan 8.210 nan 0.000 0.429 202 E N 2.882 123.100 120.200 0.031 0.000 2.328 202 E HA 0.034 4.379 4.350 -0.008 0.000 0.265 202 E C 1.028 177.742 176.600 0.190 0.000 1.057 202 E CA 0.099 56.551 56.400 0.088 0.000 0.916 202 E CB 0.976 30.731 29.700 0.092 0.000 0.993 202 E HN 0.783 nan 8.360 nan 0.000 0.446 203 S N 3.138 118.956 115.700 0.196 0.000 2.419 203 S HA -0.215 4.250 4.470 -0.008 0.000 0.233 203 S C 1.286 176.091 174.600 0.341 0.000 1.016 203 S CA 1.042 59.450 58.200 0.348 0.000 0.974 203 S CB -0.032 63.295 63.200 0.211 0.000 0.786 203 S HN 0.519 nan 8.310 nan 0.000 0.492 204 E N 0.984 121.305 120.200 0.201 0.000 2.481 204 E HA 0.106 4.451 4.350 -0.008 0.000 0.195 204 E C 0.718 177.392 176.600 0.124 0.000 1.047 204 E CA 0.435 56.904 56.400 0.115 0.000 0.867 204 E CB 0.107 29.850 29.700 0.072 0.000 0.858 204 E HN 0.562 nan 8.360 nan 0.000 0.513 205 K N 0.529 121.074 120.400 0.242 0.000 2.861 205 K HA 0.215 4.530 4.320 -0.008 0.000 0.210 205 K C -0.670 176.123 176.600 0.322 0.000 1.112 205 K CA -0.232 56.181 56.287 0.209 0.000 1.076 205 K CB 0.269 32.863 32.500 0.158 0.000 0.853 205 K HN 0.033 nan 8.250 nan 0.000 0.463 206 F N -1.333 118.652 119.950 0.058 0.000 2.779 206 F HA 0.483 5.005 4.527 -0.009 0.000 0.316 206 F C -1.232 174.602 175.800 0.057 0.000 1.164 206 F CA -1.228 56.795 58.000 0.038 0.000 0.924 206 F CB 1.168 40.196 39.000 0.047 0.000 1.348 206 F HN -0.000 nan 8.300 nan 0.000 0.467 207 H N 0.235 119.154 119.070 -0.251 0.000 2.990 207 H HA 0.674 5.225 4.556 -0.008 0.000 0.343 207 H C -2.120 173.132 175.328 -0.127 0.000 1.270 207 H CA -1.243 54.565 56.048 -0.399 0.000 1.118 207 H CB 1.904 31.511 29.762 -0.258 0.000 1.861 207 H HN 0.850 nan 8.280 nan 0.000 0.544 208 L N 1.329 122.487 121.223 -0.108 0.000 2.329 208 L HA 0.307 4.643 4.340 -0.008 0.000 0.279 208 L C -0.761 176.141 176.870 0.055 0.000 1.014 208 L CA -0.780 53.976 54.840 -0.140 0.000 0.814 208 L CB 1.579 43.498 42.059 -0.234 0.000 1.257 208 L HN 0.519 nan 8.230 nan 0.000 0.424 209 D N 3.124 123.565 120.400 0.069 0.000 2.441 209 D HA 0.379 5.014 4.640 -0.008 0.000 0.231 209 D C -0.686 175.709 176.300 0.159 0.000 1.073 209 D CA -0.083 54.073 54.000 0.260 0.000 0.850 209 D CB 2.292 43.282 40.800 0.315 0.000 1.062 209 D HN 0.013 nan 8.370 nan 0.000 0.524 210 V N 2.446 122.476 119.914 0.194 0.000 2.459 210 V HA 0.389 4.504 4.120 -0.008 0.000 0.295 210 V C 0.184 176.386 176.094 0.180 0.000 1.029 210 V CA -0.761 61.590 62.300 0.085 0.000 0.874 210 V CB 2.121 33.927 31.823 -0.027 0.000 0.985 210 V HN 0.306 nan 8.190 nan 0.000 0.438 211 E N 5.143 125.393 120.200 0.084 0.000 2.248 211 E HA 0.705 5.050 4.350 -0.008 0.000 0.267 211 E C -1.083 175.511 176.600 -0.010 0.000 0.877 211 E CA -0.679 55.767 56.400 0.076 0.000 0.759 211 E CB 3.020 32.733 29.700 0.021 0.000 1.182 211 E HN 0.734 nan 8.360 nan 0.000 0.418 212 I N -0.839 119.684 120.570 -0.078 0.000 2.582 212 I HA 0.745 4.910 4.170 -0.008 0.000 0.292 212 I C -0.437 175.685 176.117 0.009 0.000 1.066 212 I CA -0.560 60.655 61.300 -0.142 0.000 1.053 212 I CB 2.034 39.684 38.000 -0.583 0.000 1.241 212 I HN 0.629 nan 8.210 nan 0.000 0.421 213 S N 4.038 119.845 115.700 0.178 0.000 2.757 213 S HA 0.617 5.083 4.470 -0.008 0.000 0.285 213 S C -1.788 172.978 174.600 0.277 0.000 1.196 213 S CA -0.725 57.644 58.200 0.282 0.000 0.856 213 S CB 1.785 65.059 63.200 0.123 0.000 1.212 213 S HN 0.839 nan 8.310 nan 0.000 0.516 214 Y N 0.470 120.782 120.300 0.019 0.000 2.373 214 Y HA 0.662 5.204 4.550 -0.014 0.000 0.336 214 Y C -1.019 174.854 175.900 -0.044 0.000 0.979 214 Y CA -0.928 57.134 58.100 -0.064 0.000 1.080 214 Y CB 1.802 40.179 38.460 -0.139 0.000 1.190 214 Y HN 0.843 nan 8.280 nan 0.000 0.446 215 V N 6.980 126.534 119.914 -0.600 0.000 2.347 215 V HA 0.436 4.551 4.120 -0.008 0.000 0.280 215 V C -0.696 175.001 176.094 -0.661 0.000 1.021 215 V CA -0.437 61.589 62.300 -0.457 0.000 0.847 215 V CB 0.488 32.166 31.823 -0.242 0.000 0.990 215 V HN 0.887 nan 8.190 nan 0.000 0.444 216 D N 0.000 120.174 120.400 -0.377 0.000 6.856 216 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 216 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 216 D CB 0.000 40.806 40.800 0.009 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683