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 3pee_1_B DATA FIRST_RESID 9 DATA SEQUENCE SQNIVVDKEY LLEKISSLAR SSERGYIHYI VQLQGDKISY EAACNLFAKT DATA SEQUENCE PYDSVLFQKN IEDSEIAYYY NPGDGEIQEI DKYKIPSIIS DRPKIKLTFI DATA SEQUENCE GHGKDEFNTD IFAGFDVDSL STEIEAAIDL AKEDISPKSI EINLLGCNMF DATA SEQUENCE SYSINVEETY PGKLLLKVKD KISELMPSIS QDSIIVSANQ YEVRINSEGR DATA SEQUENCE RELLDHSGEW INKEESIIKD ISSKEYISFN PKENKITVKS KNL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.586 174.600 -0.024 0.000 1.055 9 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 9 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 10 Q N 0.609 120.388 119.800 -0.035 0.000 2.320 10 Q HA 0.165 4.531 4.340 0.045 0.000 0.201 10 Q C 0.042 175.993 176.000 -0.082 0.000 0.910 10 Q CA -0.258 55.512 55.803 -0.056 0.000 0.946 10 Q CB -0.486 28.214 28.738 -0.063 0.000 1.062 10 Q HN 0.531 nan 8.270 nan 0.000 0.503 11 N N 1.581 120.240 118.700 -0.069 0.000 2.712 11 N HA -0.195 4.571 4.740 0.045 0.000 0.263 11 N C -0.629 174.808 175.510 -0.121 0.000 0.954 11 N CA 0.905 53.913 53.050 -0.070 0.000 0.812 11 N CB -0.981 37.484 38.487 -0.036 0.000 0.912 11 N HN 0.525 nan 8.380 nan 0.000 0.551 12 I N 0.126 120.549 120.570 -0.245 0.000 2.752 12 I HA 0.010 4.207 4.170 0.045 0.000 0.287 12 I C 1.363 177.341 176.117 -0.230 0.000 1.188 12 I CA 0.061 61.162 61.300 -0.332 0.000 1.427 12 I CB 0.335 37.928 38.000 -0.679 0.000 1.365 12 I HN 0.018 nan 8.210 nan 0.000 0.585 13 V N 7.106 126.954 119.914 -0.109 0.000 2.644 13 V HA 0.325 4.471 4.120 0.045 0.000 0.295 13 V C 0.429 176.547 176.094 0.039 0.000 1.053 13 V CA -0.652 61.651 62.300 0.004 0.000 0.987 13 V CB 1.440 33.285 31.823 0.035 0.000 1.006 13 V HN 0.425 nan 8.190 nan 0.000 0.472 14 V N 4.319 124.269 119.914 0.060 0.000 2.644 14 V HA 0.056 4.203 4.120 0.045 0.000 0.305 14 V C 0.364 176.411 176.094 -0.079 0.000 1.053 14 V CA 0.535 62.802 62.300 -0.056 0.000 1.186 14 V CB 1.108 32.556 31.823 -0.626 0.000 0.895 14 V HN 1.080 nan 8.190 nan 0.000 0.490 15 D N 4.411 124.833 120.400 0.037 0.000 2.349 15 D HA 0.236 4.903 4.640 0.045 0.000 0.232 15 D C 0.845 177.147 176.300 0.004 0.000 1.071 15 D CA -0.573 53.450 54.000 0.038 0.000 0.832 15 D CB 1.409 42.275 40.800 0.110 0.000 1.086 15 D HN 0.486 nan 8.370 nan 0.000 0.504 16 K N 2.394 122.770 120.400 -0.040 0.000 2.209 16 K HA -0.104 4.242 4.320 0.045 0.000 0.204 16 K C 1.277 177.897 176.600 0.034 0.000 1.048 16 K CA 0.894 57.161 56.287 -0.034 0.000 0.940 16 K CB 0.435 32.939 32.500 0.005 0.000 0.729 16 K HN 0.553 nan 8.250 nan 0.000 0.451 17 E N -0.081 120.154 120.200 0.059 0.000 2.158 17 E HA -0.148 4.228 4.350 0.045 0.000 0.191 17 E C 1.753 178.435 176.600 0.136 0.000 0.982 17 E CA 0.500 56.946 56.400 0.076 0.000 0.823 17 E CB -0.035 29.697 29.700 0.053 0.000 0.766 17 E HN 0.244 nan 8.360 nan 0.000 0.468 18 Y N 1.680 121.968 120.300 -0.021 0.000 2.097 18 Y HA -0.209 4.366 4.550 0.042 0.000 0.282 18 Y C 1.955 177.834 175.900 -0.034 0.000 1.152 18 Y CA 1.222 59.309 58.100 -0.021 0.000 1.136 18 Y CB -0.588 37.868 38.460 -0.008 0.000 0.975 18 Y HN -0.010 nan 8.280 nan 0.000 0.498 19 L N -0.806 120.421 121.223 0.006 0.000 2.046 19 L HA -0.279 4.087 4.340 0.045 0.000 0.208 19 L C 2.594 179.449 176.870 -0.025 0.000 1.077 19 L CA 1.301 56.084 54.840 -0.096 0.000 0.747 19 L CB -0.704 41.303 42.059 -0.086 0.000 0.896 19 L HN 0.238 nan 8.230 nan 0.000 0.432 20 L N -0.463 120.776 121.223 0.027 0.000 2.046 20 L HA -0.245 4.121 4.340 0.045 0.000 0.208 20 L C 2.631 179.497 176.870 -0.008 0.000 1.077 20 L CA 1.362 56.216 54.840 0.023 0.000 0.747 20 L CB -0.534 41.564 42.059 0.066 0.000 0.896 20 L HN 0.359 nan 8.230 nan 0.000 0.432 21 E N 0.840 121.059 120.200 0.033 0.000 2.038 21 E HA -0.286 4.091 4.350 0.045 0.000 0.195 21 E C 2.159 178.753 176.600 -0.009 0.000 1.000 21 E CA 1.616 58.039 56.400 0.038 0.000 0.803 21 E CB 0.048 29.816 29.700 0.114 0.000 0.750 21 E HN 0.378 nan 8.360 nan 0.000 0.448 22 K N 0.148 120.524 120.400 -0.040 0.000 2.074 22 K HA -0.158 4.188 4.320 0.045 0.000 0.209 22 K C 2.263 178.783 176.600 -0.133 0.000 1.048 22 K CA 1.627 57.849 56.287 -0.108 0.000 0.926 22 K CB -0.223 32.149 32.500 -0.214 0.000 0.713 22 K HN 0.286 nan 8.250 nan 0.000 0.444 23 I N 1.167 121.641 120.570 -0.161 0.000 2.286 23 I HA -0.282 3.914 4.170 0.045 0.000 0.248 23 I C 2.533 178.520 176.117 -0.217 0.000 1.115 23 I CA 1.301 62.445 61.300 -0.261 0.000 1.392 23 I CB -0.364 37.396 38.000 -0.399 0.000 1.065 23 I HN 0.234 nan 8.210 nan 0.000 0.418 24 S N 0.022 115.640 115.700 -0.136 0.000 2.419 24 S HA -0.151 4.345 4.470 0.045 0.000 0.233 24 S C 1.952 176.504 174.600 -0.079 0.000 1.016 24 S CA 1.341 59.485 58.200 -0.094 0.000 0.974 24 S CB -0.433 62.739 63.200 -0.046 0.000 0.786 24 S HN 0.545 nan 8.310 nan 0.000 0.492 25 S N 0.372 116.026 115.700 -0.077 0.000 2.502 25 S HA 0.372 4.868 4.470 0.045 0.000 0.215 25 S C 1.569 176.123 174.600 -0.076 0.000 1.009 25 S CA -0.228 57.935 58.200 -0.062 0.000 0.908 25 S CB -0.372 62.804 63.200 -0.039 0.000 0.801 25 S HN 0.482 nan 8.310 nan 0.000 0.505 26 L N 1.089 122.249 121.223 -0.106 0.000 2.470 26 L HA 0.467 4.833 4.340 0.045 0.000 0.219 26 L C 1.318 178.106 176.870 -0.138 0.000 1.071 26 L CA 0.106 54.879 54.840 -0.112 0.000 0.850 26 L CB -0.436 41.551 42.059 -0.120 0.000 1.040 26 L HN 0.312 nan 8.230 nan 0.000 0.475 27 A N 1.712 124.417 122.820 -0.190 0.000 2.566 27 A HA 0.117 4.464 4.320 0.045 0.000 0.245 27 A C 0.123 177.619 177.584 -0.146 0.000 1.056 27 A CA 0.106 51.997 52.037 -0.244 0.000 0.757 27 A CB -0.041 18.734 19.000 -0.375 0.000 0.979 27 A HN 0.164 nan 8.150 nan 0.000 0.508 28 R N 2.528 122.955 120.500 -0.122 0.000 2.390 28 R HA 0.154 4.521 4.340 0.045 0.000 0.291 28 R C 1.327 177.656 176.300 0.048 0.000 1.070 28 R CA 0.300 56.376 56.100 -0.040 0.000 1.014 28 R CB 1.045 31.324 30.300 -0.036 0.000 1.007 28 R HN 0.863 nan 8.270 nan 0.000 0.466 29 S N 1.350 117.090 115.700 0.066 0.000 2.428 29 S HA -0.075 4.422 4.470 0.045 0.000 0.230 29 S C 0.727 175.387 174.600 0.101 0.000 1.014 29 S CA 0.865 59.138 58.200 0.122 0.000 0.957 29 S CB 0.166 63.394 63.200 0.047 0.000 0.784 29 S HN 0.714 nan 8.310 nan 0.000 0.499 30 S N 0.986 116.720 115.700 0.057 0.000 2.693 30 S HA 0.536 5.033 4.470 0.045 0.000 0.276 30 S C -0.442 174.179 174.600 0.034 0.000 1.192 30 S CA -0.902 57.304 58.200 0.009 0.000 0.994 30 S CB 1.211 64.401 63.200 -0.017 0.000 1.012 30 S HN 0.633 nan 8.310 nan 0.000 0.550 31 E N 0.255 120.443 120.200 -0.020 0.000 2.244 31 E HA 0.535 4.912 4.350 0.045 0.000 0.266 31 E C -0.739 175.799 176.600 -0.103 0.000 0.914 31 E CA -1.168 55.218 56.400 -0.023 0.000 0.794 31 E CB 1.398 31.089 29.700 -0.016 0.000 1.210 31 E HN 0.607 nan 8.360 nan 0.000 0.414 32 R N 0.705 121.091 120.500 -0.190 0.000 2.541 32 R HA 0.373 4.740 4.340 0.045 0.000 0.263 32 R C 0.874 176.982 176.300 -0.320 0.000 1.112 32 R CA -0.244 55.636 56.100 -0.368 0.000 1.170 32 R CB 0.646 30.486 30.300 -0.766 0.000 1.167 32 R HN 0.766 nan 8.270 nan 0.000 0.582 33 G N 0.528 109.126 108.800 -0.337 0.000 3.518 33 G HA2 0.153 4.140 3.960 0.045 0.000 0.273 33 G HA3 0.153 4.140 3.960 0.045 0.000 0.273 33 G C -0.777 174.112 174.900 -0.019 0.000 1.199 33 G CA 0.146 45.168 45.100 -0.130 0.000 0.899 33 G HN 0.512 nan 8.290 nan 0.000 0.533 34 Y N -2.230 118.085 120.300 0.026 0.000 2.625 34 Y HA 0.724 5.300 4.550 0.044 0.000 0.338 34 Y C -0.796 175.149 175.900 0.075 0.000 1.123 34 Y CA -3.116 55.008 58.100 0.039 0.000 1.046 34 Y CB 0.720 39.196 38.460 0.025 0.000 1.299 34 Y HN -0.142 nan 8.280 nan 0.000 0.464 35 I N 2.528 123.331 120.570 0.388 0.000 2.395 35 I HA 0.171 4.368 4.170 0.045 0.000 0.289 35 I C -0.076 176.328 176.117 0.478 0.000 1.023 35 I CA -0.155 61.346 61.300 0.335 0.000 1.350 35 I CB 0.510 38.654 38.000 0.241 0.000 1.409 35 I HN 0.713 nan 8.210 nan 0.000 0.507 36 H N 6.720 125.978 119.070 0.313 0.000 2.690 36 H HA 0.212 4.796 4.556 0.048 0.000 0.280 36 H C -1.443 173.986 175.328 0.169 0.000 1.138 36 H CA -0.758 55.446 56.048 0.261 0.000 1.241 36 H CB 0.535 30.469 29.762 0.288 0.000 1.394 36 H HN 0.544 nan 8.280 nan 0.000 0.489 37 Y N 6.099 126.428 120.300 0.047 0.000 2.477 37 Y HA 0.239 4.811 4.550 0.038 0.000 0.349 37 Y C -0.528 175.271 175.900 -0.169 0.000 0.977 37 Y CA -0.573 57.514 58.100 -0.022 0.000 1.214 37 Y CB 0.144 38.626 38.460 0.037 0.000 1.124 37 Y HN 0.542 nan 8.280 nan 0.000 0.521 38 I N 6.618 127.058 120.570 -0.216 0.000 2.321 38 I HA 0.282 4.479 4.170 0.045 0.000 0.291 38 I C -0.890 175.246 176.117 0.032 0.000 0.998 38 I CA -0.812 60.389 61.300 -0.164 0.000 1.227 38 I CB 1.095 38.965 38.000 -0.216 0.000 1.368 38 I HN 0.192 nan 8.210 nan 0.000 0.466 39 V N 6.468 126.415 119.914 0.055 0.000 2.334 39 V HA 0.213 4.360 4.120 0.045 0.000 0.281 39 V C 0.134 176.295 176.094 0.112 0.000 1.016 39 V CA -0.639 61.764 62.300 0.172 0.000 0.832 39 V CB 1.294 33.293 31.823 0.293 0.000 0.999 39 V HN 0.727 nan 8.190 nan 0.000 0.439 40 Q N 3.845 123.661 119.800 0.027 0.000 2.296 40 Q HA 0.314 4.680 4.340 0.045 0.000 0.263 40 Q C 0.281 176.291 176.000 0.017 0.000 1.026 40 Q CA -0.143 55.669 55.803 0.015 0.000 0.912 40 Q CB 0.887 29.617 28.738 -0.013 0.000 1.198 40 Q HN 0.794 nan 8.270 nan 0.000 0.407 41 L N 2.624 123.880 121.223 0.054 0.000 2.416 41 L HA 0.128 4.495 4.340 0.045 0.000 0.216 41 L C 0.472 177.403 176.870 0.102 0.000 1.098 41 L CA 0.541 55.408 54.840 0.045 0.000 0.840 41 L CB 0.333 42.352 42.059 -0.067 0.000 0.981 41 L HN 0.647 nan 8.230 nan 0.000 0.462 42 Q N -1.675 118.169 119.800 0.073 0.000 2.451 42 Q HA 0.388 4.755 4.340 0.045 0.000 0.281 42 Q C 0.316 176.365 176.000 0.082 0.000 1.099 42 Q CA -0.253 55.604 55.803 0.090 0.000 0.806 42 Q CB 1.946 30.749 28.738 0.107 0.000 1.419 42 Q HN 0.047 nan 8.270 nan 0.000 0.427 43 G N 0.577 109.416 108.800 0.065 0.000 3.189 43 G HA2 -0.022 3.964 3.960 0.045 0.000 0.225 43 G HA3 -0.022 3.964 3.960 0.045 0.000 0.225 43 G C 0.062 174.988 174.900 0.043 0.000 1.159 43 G CA -0.204 44.924 45.100 0.046 0.000 0.763 43 G HN 0.689 nan 8.290 nan 0.000 0.549 44 D N 0.075 120.520 120.400 0.074 0.000 2.361 44 D HA 0.050 4.716 4.640 0.045 0.000 0.239 44 D C 1.198 177.566 176.300 0.113 0.000 1.200 44 D CA -0.390 53.654 54.000 0.074 0.000 0.915 44 D CB 1.305 42.157 40.800 0.087 0.000 1.170 44 D HN -0.092 nan 8.370 nan 0.000 0.444 45 K N 0.102 120.558 120.400 0.094 0.000 2.147 45 K HA -0.111 4.236 4.320 0.045 0.000 0.205 45 K C 1.825 178.526 176.600 0.168 0.000 1.049 45 K CA 0.977 57.343 56.287 0.130 0.000 0.936 45 K CB -0.249 32.301 32.500 0.083 0.000 0.722 45 K HN 0.455 nan 8.250 nan 0.000 0.446 46 I N 0.345 121.006 120.570 0.151 0.000 2.202 46 I HA -0.165 4.031 4.170 0.045 0.000 0.242 46 I C 2.046 178.208 176.117 0.075 0.000 1.091 46 I CA 1.145 62.516 61.300 0.118 0.000 1.368 46 I CB -1.286 36.820 38.000 0.177 0.000 1.058 46 I HN 0.101 nan 8.210 nan 0.000 0.410 47 S N 0.340 116.105 115.700 0.109 0.000 2.359 47 S HA -0.242 4.255 4.470 0.045 0.000 0.224 47 S C 2.058 176.695 174.600 0.062 0.000 1.035 47 S CA 1.429 59.657 58.200 0.046 0.000 1.018 47 S CB -0.601 62.647 63.200 0.080 0.000 0.876 47 S HN 0.478 nan 8.310 nan 0.000 0.448 48 Y N 2.368 122.667 120.300 -0.001 0.000 2.181 48 Y HA -0.135 4.440 4.550 0.041 0.000 0.288 48 Y C 2.295 178.175 175.900 -0.033 0.000 1.146 48 Y CA 1.598 59.688 58.100 -0.017 0.000 1.164 48 Y CB -0.239 38.222 38.460 0.002 0.000 0.982 48 Y HN 0.134 nan 8.280 nan 0.000 0.515 49 E N 0.288 120.457 120.200 -0.053 0.000 2.072 49 E HA -0.152 4.225 4.350 0.045 0.000 0.191 49 E C 2.424 178.920 176.600 -0.174 0.000 0.985 49 E CA 1.043 57.353 56.400 -0.149 0.000 0.801 49 E CB -0.646 29.053 29.700 -0.001 0.000 0.750 49 E HN 0.574 nan 8.360 nan 0.000 0.452 50 A N 1.684 124.440 122.820 -0.107 0.000 1.877 50 A HA -0.107 4.239 4.320 0.045 0.000 0.216 50 A C 2.454 179.977 177.584 -0.101 0.000 1.186 50 A CA 2.177 54.160 52.037 -0.091 0.000 0.620 50 A CB -0.677 18.282 19.000 -0.068 0.000 0.822 50 A HN 0.268 nan 8.150 nan 0.000 0.443 51 A N -0.898 121.848 122.820 -0.123 0.000 1.883 51 A HA -0.207 4.140 4.320 0.045 0.000 0.217 51 A C 2.337 179.822 177.584 -0.165 0.000 1.186 51 A CA 1.827 53.790 52.037 -0.125 0.000 0.624 51 A CB -1.342 17.579 19.000 -0.132 0.000 0.822 51 A HN 0.622 nan 8.150 nan 0.000 0.444 52 C N -0.382 118.723 119.300 -0.324 0.000 2.446 52 C HA -0.069 4.418 4.460 0.045 0.000 0.277 52 C C 2.660 177.532 174.990 -0.196 0.000 1.275 52 C CA 1.088 59.890 59.018 -0.361 0.000 1.727 52 C CB -1.454 25.884 27.740 -0.670 0.000 2.010 52 C HN 0.643 nan 8.230 nan 0.000 0.486 53 N N 0.923 119.507 118.700 -0.192 0.000 2.188 53 N HA -0.066 4.701 4.740 0.045 0.000 0.184 53 N C 1.492 176.958 175.510 -0.072 0.000 1.018 53 N CA 0.851 53.820 53.050 -0.135 0.000 0.858 53 N CB -0.559 37.854 38.487 -0.123 0.000 0.989 53 N HN 0.342 nan 8.380 nan 0.000 0.426 54 L N 0.145 121.348 121.223 -0.032 0.000 2.056 54 L HA 0.013 4.380 4.340 0.045 0.000 0.207 54 L C 2.034 178.933 176.870 0.048 0.000 1.078 54 L CA 1.186 56.042 54.840 0.027 0.000 0.749 54 L CB -0.833 41.264 42.059 0.064 0.000 0.901 54 L HN 0.060 nan 8.230 nan 0.000 0.433 55 F N 0.314 120.197 119.950 -0.112 0.000 2.095 55 F HA -0.210 4.348 4.527 0.053 0.000 0.298 55 F C 2.252 177.967 175.800 -0.141 0.000 1.104 55 F CA 1.737 59.666 58.000 -0.120 0.000 1.232 55 F CB -0.503 38.404 39.000 -0.154 0.000 0.987 55 F HN 0.098 nan 8.300 nan 0.000 0.475 56 A N -0.036 122.732 122.820 -0.087 0.000 2.015 56 A HA -0.180 4.166 4.320 0.045 0.000 0.219 56 A C 2.255 179.658 177.584 -0.303 0.000 1.163 56 A CA 1.562 53.456 52.037 -0.239 0.000 0.646 56 A CB -0.805 18.114 19.000 -0.134 0.000 0.806 56 A HN 0.514 nan 8.150 nan 0.000 0.448 57 K N -0.068 120.206 120.400 -0.209 0.000 2.148 57 K HA -0.089 4.258 4.320 0.045 0.000 0.204 57 K C 0.338 176.815 176.600 -0.206 0.000 1.050 57 K CA 1.598 57.782 56.287 -0.171 0.000 0.942 57 K CB -0.040 32.403 32.500 -0.094 0.000 0.724 57 K HN 0.524 nan 8.250 nan 0.000 0.446 58 T N -1.332 113.075 114.554 -0.246 0.000 3.514 58 T HA 0.295 4.671 4.350 0.045 0.000 0.259 58 T C -2.103 172.363 174.700 -0.391 0.000 1.466 58 T CA -1.519 60.441 62.100 -0.233 0.000 1.562 58 T CB 1.190 70.014 68.868 -0.073 0.000 0.924 58 T HN -0.012 nan 8.240 nan 0.000 0.678 59 P HA -0.117 nan 4.420 nan 0.000 0.223 59 P C 0.430 177.480 177.300 -0.417 0.000 1.144 59 P CA 0.797 63.422 63.100 -0.791 0.000 0.783 59 P CB -0.161 30.895 31.700 -1.074 0.000 0.771 60 Y N 0.083 120.321 120.300 -0.105 0.000 2.529 60 Y HA 0.041 4.618 4.550 0.045 0.000 0.290 60 Y C 1.728 177.654 175.900 0.043 0.000 1.177 60 Y CA 0.325 58.433 58.100 0.013 0.000 1.305 60 Y CB -0.446 38.012 38.460 -0.004 0.000 1.047 60 Y HN 0.016 nan 8.280 nan 0.000 0.522 61 D N -2.134 118.334 120.400 0.113 0.000 2.473 61 D HA 0.123 4.790 4.640 0.045 0.000 0.242 61 D C 0.268 176.676 176.300 0.179 0.000 1.106 61 D CA 0.302 54.383 54.000 0.136 0.000 0.854 61 D CB 0.426 41.274 40.800 0.080 0.000 1.192 61 D HN -0.036 nan 8.370 nan 0.000 0.503 62 S N 0.372 116.123 115.700 0.086 0.000 2.608 62 S HA 0.597 5.094 4.470 0.045 0.000 0.291 62 S C -0.086 174.647 174.600 0.222 0.000 1.146 62 S CA -0.559 57.693 58.200 0.087 0.000 1.043 62 S CB 2.639 65.789 63.200 -0.083 0.000 1.037 62 S HN -0.159 nan 8.310 nan 0.000 0.520 63 V N 2.890 122.849 119.914 0.075 0.000 2.709 63 V HA 0.523 4.669 4.120 0.045 0.000 0.308 63 V C -1.036 174.924 176.094 -0.223 0.000 1.062 63 V CA -0.776 61.502 62.300 -0.038 0.000 0.901 63 V CB 1.753 33.285 31.823 -0.486 0.000 1.003 63 V HN 0.685 nan 8.190 nan 0.000 0.425 64 L N 4.973 126.119 121.223 -0.128 0.000 2.313 64 L HA 0.741 5.107 4.340 0.045 0.000 0.283 64 L C -1.319 175.577 176.870 0.044 0.000 1.013 64 L CA -0.175 54.578 54.840 -0.144 0.000 0.816 64 L CB 1.288 43.102 42.059 -0.410 0.000 1.236 64 L HN 0.575 nan 8.230 nan 0.000 0.419 65 F N 3.870 123.775 119.950 -0.074 0.000 2.518 65 F HA 0.486 5.018 4.527 0.008 0.000 0.323 65 F C -0.506 175.323 175.800 0.050 0.000 1.129 65 F CA -0.577 57.416 58.000 -0.012 0.000 0.920 65 F CB 1.782 40.781 39.000 -0.001 0.000 1.160 65 F HN 0.578 nan 8.300 nan 0.000 0.440 66 Q N 5.575 125.093 119.800 -0.469 0.000 2.681 66 Q HA 0.094 4.460 4.340 0.045 0.000 0.222 66 Q C 0.931 176.391 176.000 -0.901 0.000 1.258 66 Q CA -0.369 55.159 55.803 -0.459 0.000 1.014 66 Q CB 1.065 29.733 28.738 -0.117 0.000 1.384 66 Q HN 0.599 nan 8.270 nan 0.000 0.570 67 K N 2.572 122.375 120.400 -0.994 0.000 2.281 67 K HA -0.202 4.145 4.320 0.045 0.000 0.203 67 K C 1.446 177.939 176.600 -0.178 0.000 1.046 67 K CA 1.742 57.650 56.287 -0.632 0.000 0.938 67 K CB 0.096 32.524 32.500 -0.121 0.000 0.737 67 K HN 0.531 nan 8.250 nan 0.000 0.458 68 N N 0.435 119.062 118.700 -0.122 0.000 2.381 68 N HA -0.133 4.634 4.740 0.045 0.000 0.182 68 N C -0.037 175.462 175.510 -0.018 0.000 1.025 68 N CA 0.536 53.582 53.050 -0.008 0.000 0.888 68 N CB -0.190 38.307 38.487 0.017 0.000 0.965 68 N HN 0.106 nan 8.380 nan 0.000 0.438 69 I N 2.553 123.086 120.570 -0.061 0.000 2.347 69 I HA 0.090 4.287 4.170 0.045 0.000 0.294 69 I C 0.750 176.873 176.117 0.010 0.000 1.090 69 I CA -0.917 60.372 61.300 -0.017 0.000 1.314 69 I CB -0.503 37.495 38.000 -0.004 0.000 1.423 69 I HN 0.199 nan 8.210 nan 0.000 0.503 70 E N 6.487 126.703 120.200 0.026 0.000 2.529 70 E HA -0.113 4.263 4.350 0.045 0.000 0.259 70 E C -0.049 176.587 176.600 0.060 0.000 0.966 70 E CA 0.295 56.722 56.400 0.045 0.000 0.937 70 E CB 0.361 30.081 29.700 0.033 0.000 0.923 70 E HN 0.519 nan 8.360 nan 0.000 0.468 71 D N 1.572 122.022 120.400 0.084 0.000 3.059 71 D HA -0.191 4.476 4.640 0.045 0.000 0.220 71 D C -0.405 175.961 176.300 0.111 0.000 1.169 71 D CA 1.137 55.191 54.000 0.091 0.000 0.902 71 D CB -1.411 39.425 40.800 0.061 0.000 1.116 71 D HN 0.293 nan 8.370 nan 0.000 0.417 72 S N -0.027 115.759 115.700 0.144 0.000 2.533 72 S HA 0.098 4.595 4.470 0.045 0.000 0.282 72 S C 0.969 175.730 174.600 0.268 0.000 1.304 72 S CA 0.274 58.587 58.200 0.189 0.000 1.063 72 S CB 0.743 64.047 63.200 0.173 0.000 0.881 72 S HN 0.033 nan 8.310 nan 0.000 0.493 73 E N 3.082 123.363 120.200 0.136 0.000 2.693 73 E HA 0.224 4.601 4.350 0.045 0.000 0.214 73 E C -0.183 176.364 176.600 -0.090 0.000 0.990 73 E CA -0.036 56.369 56.400 0.007 0.000 1.047 73 E CB 0.198 29.893 29.700 -0.009 0.000 1.039 73 E HN 0.757 nan 8.360 nan 0.000 0.475 74 I N -2.698 117.853 120.570 -0.031 0.000 2.785 74 I HA 0.864 5.061 4.170 0.045 0.000 0.302 74 I C -0.604 175.384 176.117 -0.215 0.000 1.069 74 I CA -1.160 60.039 61.300 -0.169 0.000 1.045 74 I CB 2.299 40.183 38.000 -0.192 0.000 1.236 74 I HN -0.182 nan 8.210 nan 0.000 0.429 75 A N 3.092 125.695 122.820 -0.362 0.000 2.485 75 A HA 0.891 5.237 4.320 0.045 0.000 0.292 75 A C -1.815 175.441 177.584 -0.546 0.000 1.147 75 A CA -0.608 51.225 52.037 -0.339 0.000 0.750 75 A CB 1.150 20.070 19.000 -0.132 0.000 1.331 75 A HN 0.708 nan 8.150 nan 0.000 0.419 76 Y N -1.002 119.279 120.300 -0.031 0.000 2.485 76 Y HA 0.647 5.225 4.550 0.047 0.000 0.345 76 Y C -0.782 175.196 175.900 0.130 0.000 0.998 76 Y CA -0.469 57.615 58.100 -0.027 0.000 1.059 76 Y CB 2.040 40.374 38.460 -0.210 0.000 1.234 76 Y HN 0.710 nan 8.280 nan 0.000 0.461 77 Y N 1.948 122.403 120.300 0.259 0.000 2.479 77 Y HA 0.403 4.978 4.550 0.042 0.000 0.338 77 Y C -2.018 174.094 175.900 0.354 0.000 1.055 77 Y CA -2.102 56.186 58.100 0.314 0.000 1.023 77 Y CB 1.030 39.580 38.460 0.151 0.000 1.287 77 Y HN 0.625 nan 8.280 nan 0.000 0.447 78 Y N 6.835 126.925 120.300 -0.350 0.000 2.404 78 Y HA 0.347 4.923 4.550 0.043 0.000 0.344 78 Y C -0.293 175.034 175.900 -0.955 0.000 0.995 78 Y CA -0.220 57.591 58.100 -0.481 0.000 1.201 78 Y CB 0.457 38.703 38.460 -0.355 0.000 1.151 78 Y HN 0.711 nan 8.280 nan 0.000 0.517 79 N N 8.764 126.781 118.700 -1.138 0.000 2.500 79 N HA 0.200 4.967 4.740 0.045 0.000 0.236 79 N C -2.197 172.833 175.510 -0.800 0.000 1.022 79 N CA -1.863 50.714 53.050 -0.787 0.000 0.935 79 N CB 1.636 39.924 38.487 -0.333 0.000 1.147 79 N HN 0.454 nan 8.380 nan 0.000 0.512 80 P HA -0.032 nan 4.420 nan 0.000 0.220 80 P C 1.200 178.439 177.300 -0.100 0.000 1.148 80 P CA 0.718 63.728 63.100 -0.150 0.000 0.803 80 P CB 0.284 32.087 31.700 0.172 0.000 0.782 81 G N 0.151 108.891 108.800 -0.100 0.000 2.524 81 G HA2 -0.323 3.664 3.960 0.045 0.000 0.215 81 G HA3 -0.323 3.664 3.960 0.045 0.000 0.215 81 G C 1.537 176.394 174.900 -0.071 0.000 1.239 81 G CA 1.470 46.536 45.100 -0.055 0.000 0.798 81 G HN 0.344 nan 8.290 nan 0.000 0.557 82 D N -0.082 120.255 120.400 -0.106 0.000 2.347 82 D HA 0.296 4.962 4.640 0.045 0.000 0.215 82 D C 1.991 178.232 176.300 -0.098 0.000 0.976 82 D CA 1.181 55.132 54.000 -0.082 0.000 0.884 82 D CB -0.709 40.049 40.800 -0.070 0.000 0.915 82 D HN 1.328 nan 8.370 nan 0.000 0.526 83 G N 0.015 108.698 108.800 -0.194 0.000 2.283 83 G HA2 -0.217 3.770 3.960 0.045 0.000 0.280 83 G HA3 -0.217 3.770 3.960 0.045 0.000 0.280 83 G C 0.005 174.855 174.900 -0.084 0.000 1.029 83 G CA 0.827 45.839 45.100 -0.146 0.000 0.840 83 G HN 0.692 nan 8.290 nan 0.000 0.505 84 E N -1.132 118.944 120.200 -0.206 0.000 2.378 84 E HA 0.597 4.974 4.350 0.045 0.000 0.265 84 E C 0.061 176.619 176.600 -0.072 0.000 0.932 84 E CA -1.324 55.044 56.400 -0.054 0.000 0.795 84 E CB 1.333 31.021 29.700 -0.021 0.000 1.296 84 E HN 0.040 nan 8.360 nan 0.000 0.438 85 I N 1.724 122.333 120.570 0.065 0.000 2.474 85 I HA 0.131 4.328 4.170 0.045 0.000 0.287 85 I C 0.030 176.211 176.117 0.107 0.000 1.048 85 I CA 0.218 61.587 61.300 0.115 0.000 1.383 85 I CB 0.791 38.877 38.000 0.143 0.000 1.412 85 I HN 0.509 nan 8.210 nan 0.000 0.531 86 Q N 5.133 125.020 119.800 0.144 0.000 2.340 86 Q HA 0.334 4.701 4.340 0.045 0.000 0.268 86 Q C -0.994 175.117 176.000 0.185 0.000 1.031 86 Q CA -0.668 55.226 55.803 0.152 0.000 0.804 86 Q CB 2.002 30.843 28.738 0.172 0.000 1.286 86 Q HN 0.555 nan 8.270 nan 0.000 0.448 87 E N 4.197 124.465 120.200 0.113 0.000 2.313 87 E HA 0.371 4.748 4.350 0.045 0.000 0.276 87 E C -0.189 176.400 176.600 -0.019 0.000 1.031 87 E CA -0.203 56.193 56.400 -0.008 0.000 0.857 87 E CB 1.052 30.733 29.700 -0.031 0.000 1.040 87 E HN 0.527 nan 8.360 nan 0.000 0.408 88 I N -1.878 118.643 120.570 -0.081 0.000 3.145 88 I HA 0.475 4.672 4.170 0.045 0.000 0.313 88 I C -0.592 175.457 176.117 -0.114 0.000 1.122 88 I CA -1.334 59.927 61.300 -0.064 0.000 0.987 88 I CB 1.892 39.870 38.000 -0.037 0.000 1.236 88 I HN 0.118 nan 8.210 nan 0.000 0.453 89 D N 2.406 122.750 120.400 -0.093 0.000 2.399 89 D HA 0.071 4.738 4.640 0.045 0.000 0.241 89 D C -0.205 175.981 176.300 -0.189 0.000 1.133 89 D CA 0.040 53.966 54.000 -0.123 0.000 0.890 89 D CB 0.992 41.742 40.800 -0.084 0.000 1.201 89 D HN 0.491 nan 8.370 nan 0.000 0.432 90 K N 1.789 121.992 120.400 -0.328 0.000 2.491 90 K HA -0.170 4.177 4.320 0.045 0.000 0.279 90 K C -0.294 176.049 176.600 -0.429 0.000 1.026 90 K CA 0.049 55.930 56.287 -0.677 0.000 1.070 90 K CB 0.025 31.965 32.500 -0.934 0.000 0.887 90 K HN 0.369 nan 8.250 nan 0.000 0.481 91 Y N 0.077 120.226 120.300 -0.252 0.000 4.753 91 Y HA -0.279 4.304 4.550 0.056 0.000 0.232 91 Y C -0.103 175.695 175.900 -0.170 0.000 1.029 91 Y CA 0.687 58.577 58.100 -0.350 0.000 1.996 91 Y CB -1.538 36.692 38.460 -0.383 0.000 1.602 91 Y HN 0.553 nan 8.280 nan 0.000 0.621 92 K N 0.957 121.389 120.400 0.053 0.000 2.098 92 K HA 0.584 4.931 4.320 0.045 0.000 0.261 92 K C 0.266 176.917 176.600 0.085 0.000 0.987 92 K CA -0.659 55.651 56.287 0.037 0.000 0.916 92 K CB 1.317 33.810 32.500 -0.012 0.000 1.039 92 K HN 0.005 nan 8.250 nan 0.000 0.455 93 I N 3.422 124.012 120.570 0.034 0.000 2.389 93 I HA 0.266 4.463 4.170 0.045 0.000 0.288 93 I C -2.225 173.841 176.117 -0.086 0.000 0.999 93 I CA -2.952 58.358 61.300 0.017 0.000 1.129 93 I CB 0.994 39.020 38.000 0.042 0.000 1.288 93 I HN 0.151 nan 8.210 nan 0.000 0.444 94 P HA 0.036 nan 4.420 nan 0.000 0.264 94 P C 1.035 178.232 177.300 -0.173 0.000 1.183 94 P CA 0.184 63.084 63.100 -0.333 0.000 0.763 94 P CB 0.529 31.668 31.700 -0.935 0.000 0.807 95 S N 3.136 118.777 115.700 -0.099 0.000 2.419 95 S HA -0.166 4.330 4.470 0.045 0.000 0.235 95 S C 1.765 176.354 174.600 -0.019 0.000 1.019 95 S CA 0.976 59.152 58.200 -0.041 0.000 0.982 95 S CB -0.919 62.270 63.200 -0.020 0.000 0.789 95 S HN 0.353 nan 8.310 nan 0.000 0.490 96 I N 2.736 123.299 120.570 -0.013 0.000 2.248 96 I HA -0.124 4.073 4.170 0.045 0.000 0.248 96 I C 2.309 178.452 176.117 0.044 0.000 1.107 96 I CA 1.543 62.871 61.300 0.047 0.000 1.373 96 I CB -1.299 36.792 38.000 0.153 0.000 1.055 96 I HN 0.548 nan 8.210 nan 0.000 0.418 97 I N -1.621 118.959 120.570 0.017 0.000 4.025 97 I HA 0.171 4.368 4.170 0.045 0.000 0.336 97 I C 1.773 177.910 176.117 0.034 0.000 1.390 97 I CA 0.149 61.476 61.300 0.044 0.000 1.099 97 I CB -0.039 38.009 38.000 0.081 0.000 1.049 97 I HN 0.005 nan 8.210 nan 0.000 0.394 98 S N 0.633 116.339 115.700 0.011 0.000 2.607 98 S HA -0.077 4.419 4.470 0.045 0.000 0.224 98 S C 1.187 175.799 174.600 0.020 0.000 0.969 98 S CA 0.634 58.843 58.200 0.014 0.000 0.927 98 S CB -0.577 62.621 63.200 -0.003 0.000 0.772 98 S HN 0.696 nan 8.310 nan 0.000 0.533 99 D N 0.710 121.124 120.400 0.022 0.000 2.360 99 D HA 0.031 4.698 4.640 0.045 0.000 0.210 99 D C 0.533 176.849 176.300 0.026 0.000 1.047 99 D CA -0.252 53.760 54.000 0.019 0.000 0.854 99 D CB -0.284 40.524 40.800 0.014 0.000 0.936 99 D HN 0.331 nan 8.370 nan 0.000 0.514 100 R N 1.486 122.010 120.500 0.040 0.000 2.594 100 R HA 0.205 4.571 4.340 0.045 0.000 0.272 100 R C -1.584 174.749 176.300 0.054 0.000 1.074 100 R CA -1.008 55.122 56.100 0.050 0.000 1.105 100 R CB 0.246 30.590 30.300 0.073 0.000 1.008 100 R HN 0.043 nan 8.270 nan 0.000 0.472 101 P HA 0.043 nan 4.420 nan 0.000 0.257 101 P C -0.644 176.685 177.300 0.049 0.000 1.281 101 P CA 0.598 63.722 63.100 0.041 0.000 0.826 101 P CB 0.447 32.167 31.700 0.032 0.000 1.237 102 K N 0.180 120.629 120.400 0.082 0.000 2.542 102 K HA 0.504 4.850 4.320 0.045 0.000 0.259 102 K C -1.952 174.714 176.600 0.109 0.000 0.932 102 K CA -1.013 55.322 56.287 0.081 0.000 0.820 102 K CB 2.341 34.902 32.500 0.102 0.000 1.345 102 K HN -0.095 nan 8.250 nan 0.000 0.432 103 I N 2.491 123.084 120.570 0.040 0.000 2.465 103 I HA 0.408 4.605 4.170 0.045 0.000 0.291 103 I C -1.362 174.715 176.117 -0.068 0.000 1.014 103 I CA -0.614 60.712 61.300 0.044 0.000 1.093 103 I CB 1.434 39.462 38.000 0.047 0.000 1.267 103 I HN 0.620 nan 8.210 nan 0.000 0.431 104 K N 7.506 127.840 120.400 -0.110 0.000 2.316 104 K HA 0.383 4.730 4.320 0.045 0.000 0.267 104 K C -1.574 175.049 176.600 0.039 0.000 1.025 104 K CA -0.741 55.435 56.287 -0.185 0.000 0.896 104 K CB 1.256 33.420 32.500 -0.560 0.000 1.124 104 K HN 0.580 nan 8.250 nan 0.000 0.451 105 L N 4.572 125.776 121.223 -0.032 0.000 2.272 105 L HA 0.309 4.675 4.340 0.045 0.000 0.284 105 L C -0.915 175.835 176.870 -0.200 0.000 1.045 105 L CA 0.253 55.025 54.840 -0.113 0.000 0.842 105 L CB 1.266 43.221 42.059 -0.174 0.000 1.224 105 L HN 0.523 nan 8.230 nan 0.000 0.430 106 T N 5.807 120.261 114.554 -0.167 0.000 2.744 106 T HA 0.452 4.828 4.350 0.045 0.000 0.291 106 T C -0.589 173.970 174.700 -0.235 0.000 0.957 106 T CA 0.145 62.196 62.100 -0.081 0.000 1.002 106 T CB 0.038 68.980 68.868 0.122 0.000 0.919 106 T HN 0.185 nan 8.240 nan 0.000 0.468 107 F N 3.414 123.452 119.950 0.146 0.000 2.411 107 F HA 0.516 5.066 4.527 0.039 0.000 0.352 107 F C 0.402 176.350 175.800 0.246 0.000 1.123 107 F CA -1.123 56.990 58.000 0.189 0.000 1.044 107 F CB 0.759 39.904 39.000 0.241 0.000 1.135 107 F HN 0.347 nan 8.300 nan 0.000 0.461 108 I N 3.249 123.993 120.570 0.290 0.000 2.336 108 I HA 0.750 4.946 4.170 0.045 0.000 0.292 108 I C 0.435 176.576 176.117 0.039 0.000 0.991 108 I CA -0.163 61.235 61.300 0.163 0.000 1.227 108 I CB 1.139 39.176 38.000 0.063 0.000 1.366 108 I HN 0.745 nan 8.210 nan 0.000 0.466 109 G N 4.974 113.715 108.800 -0.097 0.000 2.342 109 G HA2 0.274 4.261 3.960 0.045 0.000 0.297 109 G HA3 0.274 4.261 3.960 0.045 0.000 0.297 109 G C -1.517 173.132 174.900 -0.419 0.000 1.313 109 G CA -0.730 44.191 45.100 -0.298 0.000 0.830 109 G HN 0.520 nan 8.290 nan 0.000 0.506 110 H N -0.234 118.672 119.070 -0.273 0.000 2.467 110 H HA 0.544 5.126 4.556 0.043 0.000 0.331 110 H C 0.934 176.157 175.328 -0.174 0.000 1.120 110 H CA 0.300 56.266 56.048 -0.136 0.000 1.270 110 H CB 1.729 31.455 29.762 -0.060 0.000 1.466 110 H HN 0.758 nan 8.280 nan 0.000 0.504 111 G N 1.862 110.740 108.800 0.131 0.000 2.489 111 G HA2 0.120 4.106 3.960 0.045 0.000 0.271 111 G HA3 0.120 4.106 3.960 0.045 0.000 0.271 111 G C 0.093 175.060 174.900 0.112 0.000 1.427 111 G CA -0.476 44.711 45.100 0.145 0.000 1.057 111 G HN 0.330 nan 8.290 nan 0.000 0.532 112 K N -1.110 119.344 120.400 0.089 0.000 2.132 112 K HA 0.432 4.778 4.320 0.045 0.000 0.241 112 K C 1.355 178.015 176.600 0.100 0.000 1.000 112 K CA 0.068 56.397 56.287 0.069 0.000 0.911 112 K CB 0.345 32.866 32.500 0.036 0.000 1.093 112 K HN 0.538 nan 8.250 nan 0.000 0.460 113 D N 0.297 120.745 120.400 0.080 0.000 2.309 113 D HA -0.043 4.624 4.640 0.045 0.000 0.212 113 D C 0.678 177.043 176.300 0.108 0.000 0.968 113 D CA 2.093 56.148 54.000 0.091 0.000 0.882 113 D CB 0.026 40.865 40.800 0.064 0.000 0.918 113 D HN 0.582 nan 8.370 nan 0.000 0.503 114 E N -1.551 118.715 120.200 0.110 0.000 2.416 114 E HA 0.571 4.948 4.350 0.045 0.000 0.273 114 E C -0.549 176.159 176.600 0.180 0.000 0.935 114 E CA -0.926 55.563 56.400 0.149 0.000 0.784 114 E CB 0.914 30.687 29.700 0.122 0.000 1.301 114 E HN 0.497 nan 8.360 nan 0.000 0.454 115 F N 2.213 122.214 119.950 0.085 0.000 2.635 115 F HA 0.291 4.845 4.527 0.045 0.000 0.379 115 F C 0.547 176.379 175.800 0.053 0.000 1.094 115 F CA 1.187 59.227 58.000 0.067 0.000 1.300 115 F CB 0.248 39.279 39.000 0.051 0.000 1.035 115 F HN 0.827 nan 8.300 nan 0.000 0.581 116 N N 1.230 119.470 118.700 -0.767 0.000 2.825 116 N HA 0.436 5.202 4.740 0.045 0.000 0.253 116 N C -0.756 174.306 175.510 -0.747 0.000 1.426 116 N CA -0.112 52.561 53.050 -0.628 0.000 0.851 116 N CB 1.829 40.183 38.487 -0.222 0.000 1.470 116 N HN 0.413 nan 8.380 nan 0.000 0.517 117 T N -3.923 110.406 114.554 -0.375 0.000 3.043 117 T HA 0.357 4.734 4.350 0.045 0.000 0.272 117 T C -0.417 174.355 174.700 0.120 0.000 0.990 117 T CA -0.053 61.955 62.100 -0.152 0.000 0.897 117 T CB -0.037 68.759 68.868 -0.120 0.000 1.111 117 T HN 0.445 nan 8.240 nan 0.000 0.529 118 D N 0.465 120.951 120.400 0.143 0.000 2.469 118 D HA 0.410 5.076 4.640 0.045 0.000 0.240 118 D C 0.003 176.526 176.300 0.372 0.000 1.087 118 D CA -0.044 54.082 54.000 0.210 0.000 0.876 118 D CB 1.480 42.328 40.800 0.080 0.000 1.160 118 D HN 0.424 nan 8.370 nan 0.000 0.497 119 I N -0.010 120.708 120.570 0.247 0.000 2.647 119 I HA 0.446 4.643 4.170 0.045 0.000 0.295 119 I C -1.925 174.158 176.117 -0.057 0.000 1.078 119 I CA -1.061 60.355 61.300 0.194 0.000 1.048 119 I CB 2.566 40.625 38.000 0.098 0.000 1.239 119 I HN -0.271 nan 8.210 nan 0.000 0.421 120 F N 7.453 127.273 119.950 -0.216 0.000 2.617 120 F HA 0.633 5.187 4.527 0.044 0.000 0.325 120 F C 0.423 176.229 175.800 0.010 0.000 1.179 120 F CA -0.036 57.788 58.000 -0.293 0.000 0.965 120 F CB 1.689 40.269 39.000 -0.699 0.000 1.232 120 F HN 0.725 nan 8.300 nan 0.000 0.461 121 A N 3.814 126.253 122.820 -0.635 0.000 2.799 121 A HA 0.123 4.470 4.320 0.045 0.000 0.287 121 A C 1.733 179.350 177.584 0.056 0.000 1.484 121 A CA 1.534 53.327 52.037 -0.407 0.000 0.813 121 A CB -2.199 16.367 19.000 -0.722 0.000 1.009 121 A HN 2.768 nan 8.150 nan 0.000 0.545 122 G N -3.780 105.056 108.800 0.060 0.000 2.176 122 G HA2 -0.220 3.767 3.960 0.045 0.000 0.253 122 G HA3 -0.220 3.767 3.960 0.045 0.000 0.253 122 G C -0.013 174.889 174.900 0.005 0.000 0.979 122 G CA 0.405 45.530 45.100 0.042 0.000 0.641 122 G HN 1.373 nan 8.290 nan 0.000 0.530 123 F N 2.237 122.202 119.950 0.025 0.000 2.444 123 F HA 0.495 5.044 4.527 0.036 0.000 0.342 123 F C 0.700 176.623 175.800 0.205 0.000 1.121 123 F CA -0.605 57.452 58.000 0.094 0.000 0.997 123 F CB 1.324 40.382 39.000 0.097 0.000 1.130 123 F HN 0.224 nan 8.300 nan 0.000 0.454 124 D N 1.384 121.935 120.400 0.251 0.000 2.398 124 D HA 0.071 4.738 4.640 0.045 0.000 0.247 124 D C 1.048 177.458 176.300 0.184 0.000 1.227 124 D CA -0.495 53.653 54.000 0.247 0.000 0.980 124 D CB 0.468 41.329 40.800 0.101 0.000 1.106 124 D HN 0.256 nan 8.370 nan 0.000 0.493 125 V N 0.306 120.186 119.914 -0.058 0.000 2.392 125 V HA -0.244 3.902 4.120 0.045 0.000 0.249 125 V C 1.631 177.667 176.094 -0.097 0.000 1.059 125 V CA 2.300 64.436 62.300 -0.274 0.000 1.051 125 V CB -0.757 30.833 31.823 -0.389 0.000 0.658 125 V HN 0.533 nan 8.190 nan 0.000 0.455 126 D N -0.283 120.095 120.400 -0.036 0.000 2.103 126 D HA -0.094 4.573 4.640 0.045 0.000 0.199 126 D C 2.463 178.785 176.300 0.037 0.000 0.978 126 D CA 1.511 55.505 54.000 -0.011 0.000 0.829 126 D CB -0.201 40.592 40.800 -0.011 0.000 0.981 126 D HN 0.328 nan 8.370 nan 0.000 0.464 127 S N 0.132 115.883 115.700 0.085 0.000 2.370 127 S HA -0.141 4.355 4.470 0.045 0.000 0.226 127 S C 1.758 176.525 174.600 0.277 0.000 1.033 127 S CA 0.535 58.838 58.200 0.171 0.000 1.011 127 S CB -0.252 63.024 63.200 0.127 0.000 0.852 127 S HN 0.170 nan 8.310 nan 0.000 0.457 128 L N 1.346 122.711 121.223 0.237 0.000 2.072 128 L HA 0.100 4.467 4.340 0.045 0.000 0.205 128 L C 2.395 179.232 176.870 -0.054 0.000 1.079 128 L CA 1.506 56.362 54.840 0.026 0.000 0.752 128 L CB -1.015 41.031 42.059 -0.021 0.000 0.906 128 L HN 0.238 nan 8.230 nan 0.000 0.436 129 S N -1.607 114.074 115.700 -0.030 0.000 2.383 129 S HA -0.205 4.292 4.470 0.045 0.000 0.229 129 S C 1.877 176.466 174.600 -0.019 0.000 1.030 129 S CA 1.934 60.109 58.200 -0.043 0.000 1.002 129 S CB -0.306 62.861 63.200 -0.056 0.000 0.829 129 S HN 0.649 nan 8.310 nan 0.000 0.467 130 T N 0.862 115.425 114.554 0.016 0.000 2.812 130 T HA -0.023 4.354 4.350 0.045 0.000 0.264 130 T C 1.758 176.480 174.700 0.038 0.000 1.042 130 T CA 1.483 63.600 62.100 0.028 0.000 1.140 130 T CB -0.380 68.519 68.868 0.053 0.000 0.870 130 T HN 0.465 nan 8.240 nan 0.000 0.445 131 E N 1.091 121.333 120.200 0.070 0.000 2.110 131 E HA -0.056 4.321 4.350 0.045 0.000 0.193 131 E C 1.924 178.523 176.600 -0.002 0.000 0.988 131 E CA 1.040 57.495 56.400 0.092 0.000 0.804 131 E CB -0.470 29.301 29.700 0.119 0.000 0.745 131 E HN 0.512 nan 8.360 nan 0.000 0.458 132 I N 0.363 120.924 120.570 -0.016 0.000 2.315 132 I HA -0.213 3.984 4.170 0.045 0.000 0.248 132 I C 2.104 178.157 176.117 -0.107 0.000 1.117 132 I CA 1.223 62.507 61.300 -0.026 0.000 1.404 132 I CB -0.230 37.782 38.000 0.019 0.000 1.071 132 I HN 0.174 nan 8.210 nan 0.000 0.419 133 E N 0.924 121.080 120.200 -0.075 0.000 2.106 133 E HA -0.183 4.194 4.350 0.045 0.000 0.192 133 E C 2.347 178.886 176.600 -0.100 0.000 0.984 133 E CA 1.186 57.539 56.400 -0.079 0.000 0.806 133 E CB -0.161 29.510 29.700 -0.048 0.000 0.750 133 E HN 0.496 nan 8.360 nan 0.000 0.458 134 A N 1.509 124.275 122.820 -0.090 0.000 1.933 134 A HA -0.125 4.222 4.320 0.045 0.000 0.218 134 A C 2.376 179.828 177.584 -0.220 0.000 1.175 134 A CA 1.664 53.652 52.037 -0.081 0.000 0.628 134 A CB -0.601 18.410 19.000 0.018 0.000 0.814 134 A HN 0.294 nan 8.150 nan 0.000 0.444 135 A N 0.055 122.562 122.820 -0.521 0.000 1.877 135 A HA -0.046 4.300 4.320 0.045 0.000 0.216 135 A C 1.979 179.292 177.584 -0.451 0.000 1.186 135 A CA 1.630 53.069 52.037 -0.996 0.000 0.620 135 A CB -0.487 17.661 19.000 -1.420 0.000 0.822 135 A HN 0.392 nan 8.150 nan 0.000 0.443 136 I N 0.420 120.812 120.570 -0.297 0.000 2.286 136 I HA -0.183 4.013 4.170 0.045 0.000 0.248 136 I C 2.048 178.090 176.117 -0.125 0.000 1.115 136 I CA 1.809 63.001 61.300 -0.179 0.000 1.392 136 I CB -1.499 36.423 38.000 -0.129 0.000 1.065 136 I HN 0.317 nan 8.210 nan 0.000 0.418 137 D N 0.804 121.137 120.400 -0.111 0.000 2.144 137 D HA -0.137 4.530 4.640 0.045 0.000 0.199 137 D C 2.365 178.631 176.300 -0.056 0.000 0.984 137 D CA 1.045 55.004 54.000 -0.069 0.000 0.834 137 D CB 0.032 40.801 40.800 -0.051 0.000 0.955 137 D HN 0.243 nan 8.370 nan 0.000 0.465 138 L N -0.228 120.958 121.223 -0.062 0.000 2.072 138 L HA -0.002 4.365 4.340 0.045 0.000 0.205 138 L C 2.442 179.289 176.870 -0.039 0.000 1.079 138 L CA 1.140 55.962 54.840 -0.031 0.000 0.752 138 L CB -0.312 41.756 42.059 0.015 0.000 0.906 138 L HN -0.001 nan 8.230 nan 0.000 0.436 139 A N 0.592 123.371 122.820 -0.070 0.000 2.067 139 A HA -0.160 4.187 4.320 0.045 0.000 0.217 139 A C 2.240 179.798 177.584 -0.043 0.000 1.156 139 A CA 1.226 53.228 52.037 -0.058 0.000 0.683 139 A CB -0.408 18.531 19.000 -0.101 0.000 0.808 139 A HN 0.487 nan 8.150 nan 0.000 0.455 140 K N -0.178 120.193 120.400 -0.049 0.000 2.360 140 K HA -0.138 4.209 4.320 0.045 0.000 0.201 140 K C 0.843 177.428 176.600 -0.025 0.000 1.046 140 K CA 1.435 57.700 56.287 -0.037 0.000 0.945 140 K CB -0.106 32.370 32.500 -0.040 0.000 0.750 140 K HN 0.272 nan 8.250 nan 0.000 0.464 141 E N 1.353 121.539 120.200 -0.024 0.000 2.274 141 E HA -0.126 4.251 4.350 0.045 0.000 0.194 141 E C 0.847 177.438 176.600 -0.014 0.000 0.996 141 E CA 1.005 57.395 56.400 -0.018 0.000 0.840 141 E CB 0.037 29.727 29.700 -0.017 0.000 0.772 141 E HN 0.515 nan 8.360 nan 0.000 0.491 142 D N -0.176 120.216 120.400 -0.014 0.000 2.422 142 D HA 0.155 4.822 4.640 0.045 0.000 0.218 142 D C 1.122 177.419 176.300 -0.005 0.000 1.047 142 D CA 0.128 54.123 54.000 -0.009 0.000 0.885 142 D CB 1.033 41.828 40.800 -0.008 0.000 1.035 142 D HN 0.235 nan 8.370 nan 0.000 0.502 143 I N -1.689 118.878 120.570 -0.005 0.000 2.934 143 I HA 0.570 4.767 4.170 0.045 0.000 0.306 143 I C -0.979 175.135 176.117 -0.005 0.000 1.110 143 I CA -1.006 60.294 61.300 0.001 0.000 1.019 143 I CB 2.688 40.694 38.000 0.011 0.000 1.227 143 I HN -0.252 nan 8.210 nan 0.000 0.434 144 S N 2.697 118.396 115.700 -0.001 0.000 2.293 144 S HA 0.531 5.027 4.470 0.045 0.000 0.154 144 S C -2.528 172.072 174.600 0.000 0.000 1.602 144 S CA -0.907 57.290 58.200 -0.005 0.000 1.260 144 S CB 0.157 63.354 63.200 -0.006 0.000 1.270 144 S HN 0.662 nan 8.310 nan 0.000 0.416 145 P HA 0.333 nan 4.420 nan 0.000 0.276 145 P C -0.073 177.227 177.300 0.000 0.000 1.261 145 P CA -0.608 62.497 63.100 0.008 0.000 0.800 145 P CB 0.948 32.655 31.700 0.011 0.000 1.066 146 K N -0.978 119.424 120.400 0.003 0.000 2.358 146 K HA 0.273 4.620 4.320 0.045 0.000 0.200 146 K C 0.218 176.812 176.600 -0.009 0.000 1.030 146 K CA -0.304 55.981 56.287 -0.003 0.000 1.097 146 K CB 0.135 32.635 32.500 0.000 0.000 0.862 146 K HN 0.450 nan 8.250 nan 0.000 0.534 147 S N 0.257 115.950 115.700 -0.012 0.000 2.565 147 S HA 0.583 5.080 4.470 0.045 0.000 0.269 147 S C -1.247 173.330 174.600 -0.038 0.000 1.153 147 S CA -0.953 57.230 58.200 -0.029 0.000 0.835 147 S CB 1.707 64.885 63.200 -0.037 0.000 1.122 147 S HN 0.305 nan 8.310 nan 0.000 0.462 148 I N 0.768 121.304 120.570 -0.057 0.000 2.656 148 I HA 0.594 4.791 4.170 0.045 0.000 0.292 148 I C -1.311 174.751 176.117 -0.091 0.000 1.144 148 I CA -0.419 60.841 61.300 -0.067 0.000 1.038 148 I CB 1.951 39.919 38.000 -0.053 0.000 1.244 148 I HN 0.984 nan 8.210 nan 0.000 0.420 149 E N 7.626 127.756 120.200 -0.116 0.000 2.165 149 E HA 0.453 4.830 4.350 0.045 0.000 0.266 149 E C -1.511 175.052 176.600 -0.062 0.000 0.889 149 E CA -0.746 55.585 56.400 -0.115 0.000 0.756 149 E CB 1.589 31.184 29.700 -0.174 0.000 1.131 149 E HN 0.593 nan 8.360 nan 0.000 0.411 150 I N 4.428 124.991 120.570 -0.012 0.000 2.297 150 I HA 0.157 4.354 4.170 0.045 0.000 0.291 150 I C -0.154 176.004 176.117 0.068 0.000 1.033 150 I CA -0.515 60.819 61.300 0.056 0.000 1.253 150 I CB 0.786 38.853 38.000 0.112 0.000 1.396 150 I HN 0.381 nan 8.210 nan 0.000 0.476 151 N N 7.996 126.738 118.700 0.070 0.000 2.485 151 N HA 0.330 5.096 4.740 0.045 0.000 0.243 151 N C -0.975 174.589 175.510 0.090 0.000 0.987 151 N CA -0.374 52.715 53.050 0.065 0.000 0.940 151 N CB 0.673 39.194 38.487 0.057 0.000 1.122 151 N HN 0.470 nan 8.380 nan 0.000 0.509 152 L N 3.468 124.687 121.223 -0.008 0.000 2.312 152 L HA 0.274 4.640 4.340 0.045 0.000 0.287 152 L C -0.076 176.765 176.870 -0.049 0.000 1.091 152 L CA -0.736 53.980 54.840 -0.206 0.000 0.846 152 L CB 0.339 42.047 42.059 -0.584 0.000 1.219 152 L HN 0.386 nan 8.230 nan 0.000 0.439 153 L N 4.430 125.766 121.223 0.188 0.000 2.352 153 L HA 0.690 5.057 4.340 0.045 0.000 0.272 153 L C 0.246 177.309 176.870 0.321 0.000 1.109 153 L CA 0.223 55.188 54.840 0.209 0.000 0.952 153 L CB 0.159 42.321 42.059 0.171 0.000 1.314 153 L HN 0.537 nan 8.230 nan 0.000 0.427 154 G N 2.440 111.432 108.800 0.320 0.000 2.632 154 G HA2 0.364 4.351 3.960 0.045 0.000 0.292 154 G HA3 0.364 4.351 3.960 0.045 0.000 0.292 154 G C -1.316 173.747 174.900 0.271 0.000 1.465 154 G CA -0.615 44.700 45.100 0.359 0.000 0.824 154 G HN 0.440 nan 8.290 nan 0.000 0.509 155 C N 0.933 120.375 119.300 0.235 0.000 2.652 155 C HA 0.366 4.853 4.460 0.045 0.000 0.412 155 C C 0.831 175.958 174.990 0.228 0.000 1.294 155 C CA -0.287 58.869 59.018 0.230 0.000 2.127 155 C CB -0.018 27.865 27.740 0.237 0.000 2.691 155 C HN 0.870 nan 8.230 nan 0.000 0.615 156 N N 1.429 120.270 118.700 0.234 0.000 2.738 156 N HA -0.148 4.619 4.740 0.045 0.000 0.249 156 N C 0.099 175.796 175.510 0.311 0.000 1.047 156 N CA 0.680 53.901 53.050 0.285 0.000 0.707 156 N CB -0.555 38.106 38.487 0.290 0.000 0.937 156 N HN 0.657 nan 8.380 nan 0.000 0.545 157 M N -1.344 118.412 119.600 0.259 0.000 2.333 157 M HA 0.280 4.786 4.480 0.045 0.000 0.257 157 M C 0.101 176.655 176.300 0.424 0.000 1.078 157 M CA 0.206 55.636 55.300 0.216 0.000 1.005 157 M CB -0.244 32.383 32.600 0.046 0.000 1.444 157 M HN 0.192 nan 8.290 nan 0.000 0.496 158 F N -0.440 119.666 119.950 0.260 0.000 2.601 158 F HA 0.600 5.153 4.527 0.044 0.000 0.309 158 F C -0.788 174.872 175.800 -0.232 0.000 1.089 158 F CA -0.882 57.191 58.000 0.123 0.000 0.940 158 F CB 1.776 40.720 39.000 -0.093 0.000 1.273 158 F HN -0.195 nan 8.300 nan 0.000 0.450 159 S N 3.402 118.248 115.700 -1.424 0.000 2.536 159 S HA 0.375 4.872 4.470 0.045 0.000 0.271 159 S C -0.551 173.334 174.600 -1.192 0.000 1.134 159 S CA -0.400 57.073 58.200 -1.213 0.000 0.897 159 S CB 0.802 63.103 63.200 -1.499 0.000 1.094 159 S HN 0.616 nan 8.310 nan 0.000 0.473 160 Y N 2.319 122.327 120.300 -0.487 0.000 2.546 160 Y HA 0.035 4.612 4.550 0.045 0.000 0.287 160 Y C 2.664 178.450 175.900 -0.190 0.000 1.158 160 Y CA 0.998 58.968 58.100 -0.217 0.000 1.307 160 Y CB 0.093 38.546 38.460 -0.012 0.000 1.036 160 Y HN 0.790 nan 8.280 nan 0.000 0.532 161 S N 0.432 116.052 115.700 -0.133 0.000 2.447 161 S HA -0.070 4.427 4.470 0.045 0.000 0.233 161 S C 0.747 175.296 174.600 -0.084 0.000 1.006 161 S CA 0.546 58.692 58.200 -0.090 0.000 0.957 161 S CB -0.983 62.149 63.200 -0.113 0.000 0.773 161 S HN 0.425 nan 8.310 nan 0.000 0.507 162 I N -1.483 119.000 120.570 -0.146 0.000 2.910 162 I HA 0.563 4.759 4.170 0.045 0.000 0.310 162 I C -0.866 175.215 176.117 -0.059 0.000 1.043 162 I CA -1.347 59.912 61.300 -0.069 0.000 1.053 162 I CB 1.257 39.247 38.000 -0.016 0.000 1.242 162 I HN -0.172 nan 8.210 nan 0.000 0.452 163 N N 1.598 120.295 118.700 -0.005 0.000 2.407 163 N HA 0.008 4.775 4.740 0.045 0.000 0.250 163 N C 0.932 176.455 175.510 0.022 0.000 1.236 163 N CA 0.015 53.077 53.050 0.020 0.000 0.879 163 N CB 1.628 40.135 38.487 0.033 0.000 1.088 163 N HN 0.571 nan 8.380 nan 0.000 0.450 164 V N 2.320 122.270 119.914 0.059 0.000 2.490 164 V HA -0.216 3.931 4.120 0.045 0.000 0.250 164 V C 1.284 177.447 176.094 0.115 0.000 1.061 164 V CA 1.848 64.217 62.300 0.116 0.000 1.064 164 V CB -0.400 31.527 31.823 0.174 0.000 0.670 164 V HN 0.640 nan 8.190 nan 0.000 0.461 165 E N 0.389 120.641 120.200 0.086 0.000 2.267 165 E HA -0.205 4.172 4.350 0.045 0.000 0.197 165 E C 1.846 178.483 176.600 0.061 0.000 0.998 165 E CA 1.503 57.948 56.400 0.076 0.000 0.830 165 E CB -0.128 29.610 29.700 0.063 0.000 0.751 165 E HN 0.750 nan 8.360 nan 0.000 0.491 166 E N -0.265 119.971 120.200 0.060 0.000 2.481 166 E HA 0.042 4.419 4.350 0.045 0.000 0.198 166 E C -0.020 176.626 176.600 0.077 0.000 1.027 166 E CA 0.163 56.595 56.400 0.054 0.000 0.900 166 E CB 0.587 30.317 29.700 0.049 0.000 0.993 166 E HN 0.195 nan 8.360 nan 0.000 0.482 167 T N -2.543 112.075 114.554 0.107 0.000 2.882 167 T HA 0.062 4.439 4.350 0.045 0.000 0.287 167 T C 0.882 175.685 174.700 0.171 0.000 1.014 167 T CA -0.643 61.559 62.100 0.170 0.000 1.049 167 T CB 0.921 69.918 68.868 0.215 0.000 1.001 167 T HN 0.106 nan 8.240 nan 0.000 0.525 168 Y N 3.113 123.443 120.300 0.049 0.000 2.081 168 Y HA -0.042 4.533 4.550 0.043 0.000 0.280 168 Y C -0.658 175.265 175.900 0.039 0.000 1.163 168 Y CA 1.972 60.087 58.100 0.026 0.000 1.135 168 Y CB -1.158 37.304 38.460 0.004 0.000 0.970 168 Y HN 0.536 nan 8.280 nan 0.000 0.498 169 P HA -0.119 nan 4.420 nan 0.000 0.217 169 P C 1.668 179.027 177.300 0.098 0.000 1.150 169 P CA 2.226 65.438 63.100 0.185 0.000 0.832 169 P CB -0.463 31.340 31.700 0.171 0.000 0.787 170 G N 0.808 109.692 108.800 0.140 0.000 2.440 170 G HA2 -0.235 3.752 3.960 0.045 0.000 0.218 170 G HA3 -0.235 3.752 3.960 0.045 0.000 0.218 170 G C 1.627 176.549 174.900 0.037 0.000 1.154 170 G CA 0.789 45.952 45.100 0.106 0.000 0.767 170 G HN 0.293 nan 8.290 nan 0.000 0.552 171 K N -0.454 119.939 120.400 -0.011 0.000 2.103 171 K HA 0.099 4.446 4.320 0.045 0.000 0.204 171 K C 2.337 178.862 176.600 -0.124 0.000 1.052 171 K CA 0.617 56.860 56.287 -0.072 0.000 0.945 171 K CB -0.289 32.145 32.500 -0.110 0.000 0.722 171 K HN 0.235 nan 8.250 nan 0.000 0.443 172 L N 1.635 122.749 121.223 -0.182 0.000 2.043 172 L HA -0.181 4.186 4.340 0.045 0.000 0.212 172 L C 2.060 178.874 176.870 -0.093 0.000 1.075 172 L CA 1.376 56.109 54.840 -0.178 0.000 0.752 172 L CB -0.485 41.474 42.059 -0.166 0.000 0.891 172 L HN 0.116 nan 8.230 nan 0.000 0.432 173 L N -0.865 120.328 121.223 -0.051 0.000 1.988 173 L HA -0.165 4.201 4.340 0.045 0.000 0.207 173 L C 2.347 179.167 176.870 -0.084 0.000 1.071 173 L CA 1.848 56.664 54.840 -0.041 0.000 0.744 173 L CB -0.791 41.275 42.059 0.012 0.000 0.893 173 L HN 0.268 nan 8.230 nan 0.000 0.433 174 L N -0.295 120.885 121.223 -0.071 0.000 2.081 174 L HA -0.274 4.093 4.340 0.045 0.000 0.212 174 L C 2.593 179.389 176.870 -0.123 0.000 1.080 174 L CA 1.802 56.576 54.840 -0.110 0.000 0.754 174 L CB -0.617 41.416 42.059 -0.045 0.000 0.893 174 L HN 0.317 nan 8.230 nan 0.000 0.433 175 K N -0.007 120.332 120.400 -0.101 0.000 2.103 175 K HA -0.110 4.236 4.320 0.045 0.000 0.204 175 K C 1.620 178.163 176.600 -0.095 0.000 1.052 175 K CA 1.635 57.865 56.287 -0.095 0.000 0.945 175 K CB 0.065 32.505 32.500 -0.099 0.000 0.722 175 K HN 0.298 nan 8.250 nan 0.000 0.443 176 V N -1.174 118.683 119.914 -0.096 0.000 3.644 176 V HA 0.100 4.247 4.120 0.045 0.000 0.267 176 V C 1.782 177.817 176.094 -0.100 0.000 1.277 176 V CA 0.617 62.866 62.300 -0.085 0.000 1.096 176 V CB -0.168 31.616 31.823 -0.065 0.000 0.828 176 V HN 0.286 nan 8.190 nan 0.000 0.446 177 K N 0.979 121.298 120.400 -0.136 0.000 2.103 177 K HA -0.187 4.160 4.320 0.045 0.000 0.207 177 K C 1.454 177.965 176.600 -0.149 0.000 1.048 177 K CA 2.111 58.303 56.287 -0.159 0.000 0.930 177 K CB -0.469 31.875 32.500 -0.260 0.000 0.716 177 K HN 0.401 nan 8.250 nan 0.000 0.444 178 D N 1.257 121.566 120.400 -0.151 0.000 2.103 178 D HA -0.112 4.555 4.640 0.045 0.000 0.199 178 D C 1.870 178.120 176.300 -0.083 0.000 0.978 178 D CA 1.139 55.068 54.000 -0.118 0.000 0.829 178 D CB -0.063 40.669 40.800 -0.112 0.000 0.981 178 D HN 0.152 nan 8.370 nan 0.000 0.464 179 K N 1.165 121.519 120.400 -0.077 0.000 2.147 179 K HA -0.044 4.303 4.320 0.045 0.000 0.205 179 K C 2.041 178.605 176.600 -0.061 0.000 1.049 179 K CA 0.668 56.918 56.287 -0.062 0.000 0.936 179 K CB -0.424 32.041 32.500 -0.058 0.000 0.722 179 K HN 0.131 nan 8.250 nan 0.000 0.446 180 I N -0.136 120.394 120.570 -0.067 0.000 2.163 180 I HA -0.259 3.938 4.170 0.045 0.000 0.240 180 I C 1.978 178.063 176.117 -0.053 0.000 1.081 180 I CA 1.303 62.566 61.300 -0.062 0.000 1.353 180 I CB -0.297 37.665 38.000 -0.062 0.000 1.054 180 I HN 0.080 nan 8.210 nan 0.000 0.407 181 S N 0.053 115.721 115.700 -0.054 0.000 2.399 181 S HA -0.243 4.254 4.470 0.045 0.000 0.231 181 S C 1.880 176.458 174.600 -0.037 0.000 1.022 181 S CA 1.477 59.652 58.200 -0.042 0.000 0.983 181 S CB -0.334 62.842 63.200 -0.041 0.000 0.803 181 S HN 0.480 nan 8.310 nan 0.000 0.480 182 E N 1.279 121.454 120.200 -0.042 0.000 2.017 182 E HA -0.149 4.227 4.350 0.045 0.000 0.193 182 E C 1.988 178.568 176.600 -0.034 0.000 0.997 182 E CA 1.077 57.456 56.400 -0.035 0.000 0.804 182 E CB -0.218 29.459 29.700 -0.038 0.000 0.757 182 E HN 0.428 nan 8.360 nan 0.000 0.448 183 L N -0.240 120.960 121.223 -0.039 0.000 2.083 183 L HA -0.071 4.296 4.340 0.045 0.000 0.209 183 L C 1.324 178.172 176.870 -0.036 0.000 1.083 183 L CA 0.800 55.617 54.840 -0.039 0.000 0.752 183 L CB -0.036 41.994 42.059 -0.049 0.000 0.899 183 L HN 0.234 nan 8.230 nan 0.000 0.433 184 M N -0.596 118.982 119.600 -0.037 0.000 1.998 184 M HA 0.222 4.729 4.480 0.045 0.000 0.289 184 M C -1.898 174.387 176.300 -0.026 0.000 0.886 184 M CA -1.520 53.762 55.300 -0.031 0.000 0.853 184 M CB 1.745 34.324 32.600 -0.035 0.000 1.462 184 M HN -0.251 nan 8.290 nan 0.000 0.375 185 P HA -0.143 nan 4.420 nan 0.000 0.221 185 P C 1.175 178.467 177.300 -0.013 0.000 1.145 185 P CA 1.264 64.354 63.100 -0.017 0.000 0.795 185 P CB 0.036 31.728 31.700 -0.014 0.000 0.775 186 S N -1.236 114.457 115.700 -0.013 0.000 2.474 186 S HA -0.056 4.440 4.470 0.045 0.000 0.235 186 S C 0.919 175.513 174.600 -0.010 0.000 0.997 186 S CA 0.557 58.751 58.200 -0.009 0.000 0.949 186 S CB -1.026 62.169 63.200 -0.008 0.000 0.766 186 S HN 0.105 nan 8.310 nan 0.000 0.517 187 I N 3.566 124.128 120.570 -0.015 0.000 2.291 187 I HA 0.211 4.408 4.170 0.045 0.000 0.290 187 I C 0.482 176.592 176.117 -0.012 0.000 1.050 187 I CA -0.551 60.739 61.300 -0.016 0.000 1.245 187 I CB 1.013 38.998 38.000 -0.024 0.000 1.405 187 I HN 0.225 nan 8.210 nan 0.000 0.478 188 S N 4.673 120.370 115.700 -0.004 0.000 2.600 188 S HA 0.115 4.612 4.470 0.045 0.000 0.265 188 S C 0.719 175.326 174.600 0.013 0.000 1.325 188 S CA -0.509 57.695 58.200 0.006 0.000 1.002 188 S CB 1.308 64.516 63.200 0.014 0.000 0.921 188 S HN 0.650 nan 8.310 nan 0.000 0.554 189 Q N 0.389 120.208 119.800 0.032 0.000 2.436 189 Q HA -0.069 4.298 4.340 0.045 0.000 0.209 189 Q C 0.591 176.663 176.000 0.120 0.000 0.965 189 Q CA 1.010 56.841 55.803 0.046 0.000 0.910 189 Q CB -0.143 28.617 28.738 0.037 0.000 0.980 189 Q HN 0.887 nan 8.270 nan 0.000 0.491 190 D N -1.497 118.964 120.400 0.102 0.000 2.342 190 D HA 0.012 4.678 4.640 0.045 0.000 0.221 190 D C 0.418 176.737 176.300 0.031 0.000 1.101 190 D CA 0.066 54.118 54.000 0.088 0.000 0.837 190 D CB 0.426 41.261 40.800 0.059 0.000 0.938 190 D HN -0.171 nan 8.370 nan 0.000 0.508 191 S N 0.080 115.789 115.700 0.014 0.000 2.651 191 S HA 0.325 4.822 4.470 0.045 0.000 0.246 191 S C 0.335 174.916 174.600 -0.031 0.000 1.039 191 S CA -0.498 57.692 58.200 -0.017 0.000 1.013 191 S CB 0.289 63.480 63.200 -0.016 0.000 0.861 191 S HN 0.250 nan 8.310 nan 0.000 0.485 192 I N 2.161 122.719 120.570 -0.019 0.000 2.418 192 I HA 0.497 4.693 4.170 0.045 0.000 0.287 192 I C -0.811 175.287 176.117 -0.032 0.000 1.008 192 I CA -0.489 60.793 61.300 -0.030 0.000 1.104 192 I CB 1.599 39.584 38.000 -0.025 0.000 1.264 192 I HN 0.044 nan 8.210 nan 0.000 0.438 193 I N 6.504 127.036 120.570 -0.063 0.000 2.509 193 I HA 0.444 4.641 4.170 0.045 0.000 0.293 193 I C -0.612 175.486 176.117 -0.031 0.000 1.020 193 I CA -0.999 60.259 61.300 -0.071 0.000 1.088 193 I CB 2.460 40.343 38.000 -0.195 0.000 1.267 193 I HN 0.149 nan 8.210 nan 0.000 0.430 194 V N 4.554 124.470 119.914 0.003 0.000 2.398 194 V HA 0.411 4.558 4.120 0.045 0.000 0.286 194 V C 0.108 176.222 176.094 0.035 0.000 1.026 194 V CA -0.433 61.879 62.300 0.021 0.000 0.868 194 V CB 1.666 33.504 31.823 0.024 0.000 0.982 194 V HN 0.876 nan 8.190 nan 0.000 0.443 195 S N 3.808 119.538 115.700 0.050 0.000 2.537 195 S HA 0.967 5.464 4.470 0.045 0.000 0.301 195 S C -0.448 174.131 174.600 -0.034 0.000 1.092 195 S CA -0.273 57.958 58.200 0.052 0.000 1.048 195 S CB 2.196 65.504 63.200 0.180 0.000 1.053 195 S HN 1.396 nan 8.310 nan 0.000 0.501 196 A N 2.117 124.877 122.820 -0.101 0.000 2.587 196 A HA 0.722 5.068 4.320 0.045 0.000 0.293 196 A C -1.163 176.381 177.584 -0.067 0.000 1.087 196 A CA -1.092 50.901 52.037 -0.072 0.000 0.692 196 A CB 1.140 20.132 19.000 -0.014 0.000 1.291 196 A HN 0.827 nan 8.150 nan 0.000 0.407 197 N N 0.839 119.544 118.700 0.009 0.000 2.473 197 N HA 0.226 4.993 4.740 0.045 0.000 0.291 197 N C 0.408 175.935 175.510 0.028 0.000 1.083 197 N CA -0.367 52.694 53.050 0.019 0.000 0.951 197 N CB 1.868 40.396 38.487 0.068 0.000 1.164 197 N HN 0.734 nan 8.380 nan 0.000 0.480 198 Q N 0.861 120.599 119.800 -0.103 0.000 2.083 198 Q HA -0.067 4.300 4.340 0.045 0.000 0.198 198 Q C 0.074 175.741 176.000 -0.556 0.000 0.969 198 Q CA 1.655 57.206 55.803 -0.420 0.000 0.838 198 Q CB 0.133 28.394 28.738 -0.795 0.000 0.900 198 Q HN 0.584 nan 8.270 nan 0.000 0.436 199 Y N -0.294 120.081 120.300 0.125 0.000 3.310 199 Y HA 0.285 4.862 4.550 0.045 0.000 0.309 199 Y C -0.143 175.829 175.900 0.120 0.000 1.629 199 Y CA -1.243 56.917 58.100 0.101 0.000 0.862 199 Y CB 0.133 38.620 38.460 0.044 0.000 1.296 199 Y HN -0.212 nan 8.280 nan 0.000 0.737 200 E N 0.265 120.638 120.200 0.288 0.000 2.343 200 E HA 0.495 4.872 4.350 0.045 0.000 0.269 200 E C -1.244 175.575 176.600 0.366 0.000 1.047 200 E CA -0.322 56.240 56.400 0.270 0.000 0.874 200 E CB 1.696 31.507 29.700 0.185 0.000 1.033 200 E HN 0.307 nan 8.360 nan 0.000 0.409 201 V N 2.546 122.723 119.914 0.438 0.000 3.087 201 V HA 0.728 4.875 4.120 0.045 0.000 0.306 201 V C -1.621 174.607 176.094 0.224 0.000 1.187 201 V CA -0.663 61.874 62.300 0.394 0.000 0.999 201 V CB 1.711 33.668 31.823 0.223 0.000 1.049 201 V HN 0.836 nan 8.190 nan 0.000 0.431 202 R N 4.959 125.464 120.500 0.008 0.000 2.764 202 R HA 0.657 5.024 4.340 0.045 0.000 0.270 202 R C -1.922 174.294 176.300 -0.141 0.000 1.014 202 R CA -0.957 55.030 56.100 -0.189 0.000 0.904 202 R CB 1.752 31.720 30.300 -0.553 0.000 1.236 202 R HN 0.477 nan 8.270 nan 0.000 0.466 203 I N 3.317 123.810 120.570 -0.129 0.000 2.321 203 I HA 0.165 4.362 4.170 0.045 0.000 0.291 203 I C -0.058 175.977 176.117 -0.136 0.000 0.998 203 I CA -0.751 60.492 61.300 -0.095 0.000 1.227 203 I CB 0.844 38.808 38.000 -0.060 0.000 1.368 203 I HN 0.770 nan 8.210 nan 0.000 0.466 204 N N 4.064 122.689 118.700 -0.125 0.000 2.322 204 N HA 0.013 4.780 4.740 0.045 0.000 0.270 204 N C 0.918 176.371 175.510 -0.096 0.000 1.286 204 N CA -0.153 52.817 53.050 -0.133 0.000 0.948 204 N CB 0.078 38.497 38.487 -0.114 0.000 1.164 204 N HN 0.482 nan 8.380 nan 0.000 0.551 205 S N -2.219 113.432 115.700 -0.082 0.000 2.547 205 S HA -0.057 4.440 4.470 0.045 0.000 0.235 205 S C 0.463 175.027 174.600 -0.059 0.000 0.980 205 S CA 0.635 58.798 58.200 -0.062 0.000 0.941 205 S CB -0.597 62.577 63.200 -0.043 0.000 0.763 205 S HN 0.714 nan 8.310 nan 0.000 0.532 206 E N 0.476 120.641 120.200 -0.058 0.000 2.558 206 E HA 0.388 4.764 4.350 0.045 0.000 0.205 206 E C 0.889 177.454 176.600 -0.059 0.000 1.006 206 E CA 0.031 56.397 56.400 -0.056 0.000 0.961 206 E CB 0.415 30.089 29.700 -0.043 0.000 1.044 206 E HN 0.560 nan 8.360 nan 0.000 0.465 207 G N 2.248 111.011 108.800 -0.062 0.000 2.143 207 G HA2 -0.317 3.670 3.960 0.045 0.000 0.249 207 G HA3 -0.317 3.670 3.960 0.045 0.000 0.249 207 G C 0.061 174.943 174.900 -0.030 0.000 0.981 207 G CA -0.146 44.924 45.100 -0.050 0.000 0.665 207 G HN 0.155 nan 8.290 nan 0.000 0.528 208 R N -0.201 120.280 120.500 -0.032 0.000 2.407 208 R HA 0.533 4.900 4.340 0.045 0.000 0.303 208 R C 0.509 176.800 176.300 -0.014 0.000 0.981 208 R CA -0.925 55.166 56.100 -0.015 0.000 0.905 208 R CB 1.382 31.675 30.300 -0.012 0.000 1.099 208 R HN 0.273 nan 8.270 nan 0.000 0.459 209 R N 2.072 122.578 120.500 0.009 0.000 2.442 209 R HA 0.049 4.415 4.340 0.045 0.000 0.291 209 R C -0.642 175.686 176.300 0.047 0.000 1.069 209 R CA 0.358 56.472 56.100 0.024 0.000 1.022 209 R CB 0.667 30.993 30.300 0.044 0.000 0.976 209 R HN 0.602 nan 8.270 nan 0.000 0.443 210 E N 3.882 124.122 120.200 0.066 0.000 2.312 210 E HA 0.376 4.753 4.350 0.045 0.000 0.267 210 E C -0.961 175.859 176.600 0.367 0.000 0.894 210 E CA -0.866 55.637 56.400 0.173 0.000 0.773 210 E CB 2.140 31.922 29.700 0.138 0.000 1.241 210 E HN 0.404 nan 8.360 nan 0.000 0.432 211 L N 1.989 123.444 121.223 0.388 0.000 2.342 211 L HA 0.427 4.794 4.340 0.045 0.000 0.271 211 L C -0.901 176.060 176.870 0.151 0.000 1.008 211 L CA -1.212 53.815 54.840 0.313 0.000 0.818 211 L CB 1.390 43.529 42.059 0.133 0.000 1.296 211 L HN 0.299 nan 8.230 nan 0.000 0.427 212 L N 2.909 123.964 121.223 -0.281 0.000 2.268 212 L HA 0.246 4.613 4.340 0.045 0.000 0.289 212 L C 0.120 176.745 176.870 -0.408 0.000 1.064 212 L CA -0.186 54.199 54.840 -0.758 0.000 0.824 212 L CB 0.246 41.593 42.059 -1.186 0.000 1.202 212 L HN 0.608 nan 8.230 nan 0.000 0.433 213 D N 2.465 122.663 120.400 -0.336 0.000 2.249 213 D HA -0.036 4.631 4.640 0.045 0.000 0.269 213 D C 0.994 177.073 176.300 -0.369 0.000 1.220 213 D CA 0.442 54.220 54.000 -0.370 0.000 1.016 213 D CB 0.170 40.813 40.800 -0.263 0.000 1.133 213 D HN 0.548 nan 8.370 nan 0.000 0.533 214 H N -1.461 117.542 119.070 -0.111 0.000 2.317 214 H HA 0.075 4.658 4.556 0.045 0.000 0.304 214 H C 2.152 177.416 175.328 -0.108 0.000 1.067 214 H CA 1.592 57.570 56.048 -0.116 0.000 1.352 214 H CB -0.924 28.789 29.762 -0.083 0.000 1.398 214 H HN 0.630 nan 8.280 nan 0.000 0.510 215 S N 0.701 116.421 115.700 0.034 0.000 2.584 215 S HA 0.119 4.615 4.470 0.045 0.000 0.240 215 S C 1.762 176.322 174.600 -0.067 0.000 0.975 215 S CA 0.844 59.036 58.200 -0.013 0.000 0.949 215 S CB -0.745 62.452 63.200 -0.005 0.000 0.761 215 S HN 0.616 nan 8.310 nan 0.000 0.536 216 G N 0.481 109.205 108.800 -0.126 0.000 2.246 216 G HA2 -0.157 3.830 3.960 0.045 0.000 0.273 216 G HA3 -0.157 3.830 3.960 0.045 0.000 0.273 216 G C -0.313 174.445 174.900 -0.236 0.000 1.055 216 G CA 0.199 45.175 45.100 -0.207 0.000 0.851 216 G HN 0.468 nan 8.290 nan 0.000 0.500 217 E N -1.028 119.052 120.200 -0.200 0.000 2.204 217 E HA 0.466 4.843 4.350 0.045 0.000 0.276 217 E C 0.038 176.538 176.600 -0.167 0.000 0.974 217 E CA -1.050 55.270 56.400 -0.133 0.000 0.815 217 E CB 0.714 30.394 29.700 -0.033 0.000 1.119 217 E HN 0.341 nan 8.360 nan 0.000 0.393 218 W N 3.937 125.238 121.300 0.001 0.000 2.266 218 W HA 0.288 4.975 4.660 0.046 0.000 0.317 218 W C 0.666 177.185 176.519 0.000 0.000 1.310 218 W CA -0.338 57.010 57.345 0.003 0.000 1.207 218 W CB 0.319 29.786 29.460 0.011 0.000 1.199 218 W HN 0.316 nan 8.180 nan 0.000 0.544 219 I N 1.559 122.284 120.570 0.258 0.000 2.828 219 I HA 0.586 4.783 4.170 0.045 0.000 0.302 219 I C -0.382 175.817 176.117 0.136 0.000 1.101 219 I CA -1.382 60.004 61.300 0.144 0.000 1.031 219 I CB 1.866 39.906 38.000 0.067 0.000 1.231 219 I HN 0.445 nan 8.210 nan 0.000 0.427 220 N N 3.038 121.791 118.700 0.088 0.000 2.476 220 N HA 0.272 5.039 4.740 0.045 0.000 0.287 220 N C 0.494 176.035 175.510 0.052 0.000 1.262 220 N CA -0.686 52.405 53.050 0.068 0.000 0.980 220 N CB 0.621 39.135 38.487 0.046 0.000 1.163 220 N HN 0.814 nan 8.380 nan 0.000 0.592 221 K N -0.428 119.996 120.400 0.040 0.000 2.032 221 K HA -0.216 4.131 4.320 0.045 0.000 0.209 221 K C 1.138 177.754 176.600 0.026 0.000 1.048 221 K CA 1.748 58.054 56.287 0.032 0.000 0.927 221 K CB -0.107 32.408 32.500 0.025 0.000 0.712 221 K HN 0.544 nan 8.250 nan 0.000 0.441 222 E N 0.692 120.907 120.200 0.024 0.000 2.028 222 E HA -0.164 4.213 4.350 0.045 0.000 0.191 222 E C 1.877 178.491 176.600 0.022 0.000 0.988 222 E CA 1.622 58.035 56.400 0.020 0.000 0.799 222 E CB -0.034 29.677 29.700 0.018 0.000 0.755 222 E HN 0.374 nan 8.360 nan 0.000 0.447 223 E N 0.332 120.548 120.200 0.027 0.000 2.070 223 E HA -0.200 4.177 4.350 0.045 0.000 0.197 223 E C 2.169 178.783 176.600 0.024 0.000 1.004 223 E CA 1.410 57.826 56.400 0.027 0.000 0.805 223 E CB -0.148 29.572 29.700 0.033 0.000 0.744 223 E HN 0.063 nan 8.360 nan 0.000 0.451 224 S N 0.724 116.440 115.700 0.026 0.000 2.365 224 S HA -0.190 4.306 4.470 0.045 0.000 0.225 224 S C 2.034 176.646 174.600 0.020 0.000 1.039 224 S CA 1.066 59.278 58.200 0.021 0.000 1.033 224 S CB -0.244 62.972 63.200 0.026 0.000 0.887 224 S HN 0.199 nan 8.310 nan 0.000 0.447 225 I N 0.973 121.554 120.570 0.019 0.000 2.179 225 I HA -0.168 4.029 4.170 0.045 0.000 0.242 225 I C 2.037 178.164 176.117 0.018 0.000 1.088 225 I CA 1.164 62.474 61.300 0.016 0.000 1.357 225 I CB -0.310 37.698 38.000 0.014 0.000 1.051 225 I HN 0.239 nan 8.210 nan 0.000 0.409 226 I N 0.539 121.120 120.570 0.018 0.000 2.286 226 I HA -0.283 3.914 4.170 0.045 0.000 0.248 226 I C 1.935 178.066 176.117 0.023 0.000 1.115 226 I CA 1.487 62.798 61.300 0.019 0.000 1.392 226 I CB -0.253 37.758 38.000 0.018 0.000 1.065 226 I HN 0.141 nan 8.210 nan 0.000 0.418 227 K N 0.289 120.705 120.400 0.027 0.000 2.487 227 K HA -0.037 4.310 4.320 0.045 0.000 0.192 227 K C -0.237 176.393 176.600 0.049 0.000 1.027 227 K CA 0.220 56.531 56.287 0.040 0.000 1.054 227 K CB 0.061 32.586 32.500 0.041 0.000 0.824 227 K HN 0.152 nan 8.250 nan 0.000 0.510 228 D N 0.911 121.332 120.400 0.036 0.000 2.772 228 D HA -0.194 4.473 4.640 0.045 0.000 0.233 228 D C -0.592 175.739 176.300 0.052 0.000 1.143 228 D CA 0.994 55.015 54.000 0.035 0.000 0.700 228 D CB -1.206 39.612 40.800 0.031 0.000 1.076 228 D HN 0.319 nan 8.370 nan 0.000 0.430 229 I N 0.457 121.056 120.570 0.049 0.000 2.353 229 I HA 0.087 4.284 4.170 0.045 0.000 0.293 229 I C 1.009 177.150 176.117 0.039 0.000 0.992 229 I CA -0.431 60.903 61.300 0.056 0.000 1.268 229 I CB 1.715 39.723 38.000 0.014 0.000 1.387 229 I HN -0.122 nan 8.210 nan 0.000 0.478 230 S N 3.708 119.437 115.700 0.049 0.000 2.488 230 S HA 0.011 4.508 4.470 0.045 0.000 0.278 230 S C 1.240 175.844 174.600 0.007 0.000 1.259 230 S CA -0.165 58.046 58.200 0.018 0.000 1.061 230 S CB 0.814 64.031 63.200 0.028 0.000 0.910 230 S HN 0.725 nan 8.310 nan 0.000 0.491 231 S N 3.915 119.599 115.700 -0.026 0.000 2.383 231 S HA 0.049 4.545 4.470 0.045 0.000 0.227 231 S C 0.397 174.969 174.600 -0.047 0.000 1.026 231 S CA 1.259 59.445 58.200 -0.024 0.000 0.981 231 S CB -0.411 62.767 63.200 -0.037 0.000 0.818 231 S HN 0.904 nan 8.310 nan 0.000 0.472 232 K N -0.822 119.507 120.400 -0.119 0.000 2.772 232 K HA 0.328 4.675 4.320 0.045 0.000 0.292 232 K C -2.060 174.366 176.600 -0.290 0.000 1.049 232 K CA -1.060 55.130 56.287 -0.161 0.000 0.846 232 K CB 0.412 32.828 32.500 -0.140 0.000 1.514 232 K HN -0.120 nan 8.250 nan 0.000 0.373 233 E N 0.883 120.887 120.200 -0.327 0.000 2.202 233 E HA 0.336 4.713 4.350 0.045 0.000 0.272 233 E C -1.145 175.235 176.600 -0.367 0.000 0.951 233 E CA -0.723 55.425 56.400 -0.420 0.000 0.813 233 E CB 0.826 30.105 29.700 -0.702 0.000 1.151 233 E HN 0.433 nan 8.360 nan 0.000 0.398 234 Y N 0.899 121.080 120.300 -0.198 0.000 2.331 234 Y HA 0.348 4.924 4.550 0.044 0.000 0.338 234 Y C 0.033 175.831 175.900 -0.169 0.000 0.976 234 Y CA -1.108 56.901 58.100 -0.151 0.000 1.137 234 Y CB 0.706 39.120 38.460 -0.077 0.000 1.172 234 Y HN 0.295 nan 8.280 nan 0.000 0.478 235 I N 3.553 124.129 120.570 0.009 0.000 2.336 235 I HA 0.477 4.674 4.170 0.045 0.000 0.292 235 I C -0.000 176.142 176.117 0.043 0.000 0.991 235 I CA -0.020 61.277 61.300 -0.005 0.000 1.227 235 I CB 1.137 39.127 38.000 -0.017 0.000 1.366 235 I HN 0.589 nan 8.210 nan 0.000 0.466 236 S N 5.238 120.975 115.700 0.063 0.000 2.618 236 S HA 0.703 5.200 4.470 0.045 0.000 0.277 236 S C -0.986 173.698 174.600 0.140 0.000 1.138 236 S CA -0.802 57.445 58.200 0.079 0.000 0.844 236 S CB 1.670 64.888 63.200 0.031 0.000 1.127 236 S HN 0.279 nan 8.310 nan 0.000 0.474 237 F N 2.008 121.952 119.950 -0.010 0.000 2.458 237 F HA 0.653 5.208 4.527 0.046 0.000 0.330 237 F C -0.202 175.596 175.800 -0.003 0.000 1.082 237 F CA -0.680 57.318 58.000 -0.004 0.000 0.995 237 F CB 1.613 40.608 39.000 -0.008 0.000 1.170 237 F HN 0.756 nan 8.300 nan 0.000 0.478 238 N N 6.615 124.880 118.700 -0.726 0.000 2.518 238 N HA 0.377 5.144 4.740 0.045 0.000 0.254 238 N C -2.387 172.754 175.510 -0.615 0.000 0.979 238 N CA -2.568 50.197 53.050 -0.474 0.000 0.930 238 N CB 1.809 40.106 38.487 -0.317 0.000 1.152 238 N HN 0.191 nan 8.380 nan 0.000 0.505 239 P HA -0.157 nan 4.420 nan 0.000 0.213 239 P C 1.360 178.636 177.300 -0.040 0.000 1.170 239 P CA 2.402 65.516 63.100 0.023 0.000 0.902 239 P CB 0.253 32.010 31.700 0.095 0.000 0.789 240 K N -0.040 120.328 120.400 -0.053 0.000 1.987 240 K HA -0.198 4.149 4.320 0.045 0.000 0.216 240 K C 2.212 178.772 176.600 -0.067 0.000 1.051 240 K CA 2.487 58.749 56.287 -0.041 0.000 0.942 240 K CB -2.255 30.224 32.500 -0.036 0.000 0.722 240 K HN 0.348 nan 8.250 nan 0.000 0.444 241 E N 1.001 121.133 120.200 -0.113 0.000 2.516 241 E HA 0.022 4.399 4.350 0.045 0.000 0.199 241 E C 0.969 177.480 176.600 -0.149 0.000 1.069 241 E CA 0.622 56.954 56.400 -0.113 0.000 0.876 241 E CB -1.103 28.530 29.700 -0.112 0.000 0.843 241 E HN 0.663 nan 8.360 nan 0.000 0.530 242 N N -0.099 118.480 118.700 -0.201 0.000 2.698 242 N HA -0.204 4.562 4.740 0.045 0.000 0.258 242 N C -0.832 174.535 175.510 -0.239 0.000 0.978 242 N CA 1.405 54.345 53.050 -0.184 0.000 0.777 242 N CB -1.331 37.178 38.487 0.037 0.000 0.907 242 N HN 0.661 nan 8.380 nan 0.000 0.543 243 K N 0.096 120.184 120.400 -0.520 0.000 2.508 243 K HA 0.458 4.805 4.320 0.045 0.000 0.260 243 K C -0.048 176.357 176.600 -0.324 0.000 0.949 243 K CA -0.883 55.242 56.287 -0.269 0.000 0.834 243 K CB 1.508 33.930 32.500 -0.130 0.000 1.365 243 K HN 0.069 nan 8.250 nan 0.000 0.437 244 I N 1.640 122.203 120.570 -0.011 0.000 2.638 244 I HA 0.160 4.356 4.170 0.045 0.000 0.286 244 I C 0.576 176.711 176.117 0.030 0.000 1.088 244 I CA -0.019 61.329 61.300 0.080 0.000 1.397 244 I CB 0.930 39.023 38.000 0.154 0.000 1.414 244 I HN 0.694 nan 8.210 nan 0.000 0.566 245 T N 1.998 116.577 114.554 0.042 0.000 2.896 245 T HA 0.765 5.142 4.350 0.045 0.000 0.297 245 T C -0.755 173.986 174.700 0.068 0.000 1.108 245 T CA -0.731 61.398 62.100 0.048 0.000 1.004 245 T CB 2.016 70.895 68.868 0.018 0.000 1.159 245 T HN 0.304 nan 8.240 nan 0.000 0.499 246 V N 1.574 121.545 119.914 0.095 0.000 2.789 246 V HA 0.832 4.979 4.120 0.045 0.000 0.311 246 V C -0.684 175.496 176.094 0.144 0.000 1.073 246 V CA -1.113 61.230 62.300 0.073 0.000 0.921 246 V CB 1.746 33.601 31.823 0.054 0.000 1.009 246 V HN 1.282 nan 8.190 nan 0.000 0.426 247 K N 0.791 121.257 120.400 0.111 0.000 2.532 247 K HA 0.717 5.063 4.320 0.045 0.000 0.265 247 K C -0.675 175.955 176.600 0.051 0.000 0.948 247 K CA -0.503 55.859 56.287 0.124 0.000 0.842 247 K CB 2.122 34.687 32.500 0.108 0.000 1.392 247 K HN 0.555 nan 8.250 nan 0.000 0.436 248 S N 0.552 116.271 115.700 0.033 0.000 2.572 248 S HA 0.022 4.518 4.470 0.045 0.000 0.279 248 S C 0.979 175.476 174.600 -0.173 0.000 1.341 248 S CA -0.250 57.907 58.200 -0.071 0.000 1.043 248 S CB 0.967 64.146 63.200 -0.036 0.000 0.887 248 S HN 0.824 nan 8.310 nan 0.000 0.516 249 K N 2.710 122.885 120.400 -0.376 0.000 2.097 249 K HA -0.128 4.219 4.320 0.045 0.000 0.206 249 K C 1.372 177.906 176.600 -0.110 0.000 1.049 249 K CA 1.872 57.907 56.287 -0.420 0.000 0.933 249 K CB -0.196 31.970 32.500 -0.558 0.000 0.717 249 K HN 0.847 nan 8.250 nan 0.000 0.442 250 N N -0.078 118.571 118.700 -0.084 0.000 2.516 250 N HA -0.000 4.767 4.740 0.045 0.000 0.197 250 N C 1.099 176.601 175.510 -0.013 0.000 1.064 250 N CA -0.090 52.944 53.050 -0.028 0.000 0.866 250 N CB -0.205 38.269 38.487 -0.022 0.000 1.255 250 N HN 0.051 nan 8.380 nan 0.000 0.447 251 L N 0.000 121.210 121.223 -0.021 0.000 2.949 251 L HA 0.000 4.367 4.340 0.045 0.000 0.249 251 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 251 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502