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 2xsh_1_B DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.822 175.800 0.036 0.000 0.967 9 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 9 F CB 0.000 38.779 39.000 -0.368 0.000 1.145 10 K N 0.246 120.738 120.400 0.153 0.000 2.318 10 K HA 0.536 4.819 4.320 -0.062 0.000 0.243 10 K C 0.273 176.975 176.600 0.170 0.000 1.047 10 K CA -0.790 55.577 56.287 0.133 0.000 0.937 10 K CB 0.500 33.032 32.500 0.053 0.000 1.225 10 K HN 0.304 nan 8.250 nan 0.000 0.506 11 T N 1.612 116.251 114.554 0.142 0.000 2.933 11 T HA -0.095 4.217 4.350 -0.062 0.000 0.306 11 T C -0.050 174.772 174.700 0.204 0.000 1.045 11 T CA 0.179 62.394 62.100 0.191 0.000 1.143 11 T CB -0.112 68.846 68.868 0.149 0.000 1.003 11 T HN 0.245 nan 8.240 nan 0.000 0.540 12 F N 3.033 123.085 119.950 0.171 0.000 2.602 12 F HA 0.029 4.520 4.527 -0.061 0.000 0.385 12 F C 0.991 176.847 175.800 0.093 0.000 1.063 12 F CA -0.463 57.641 58.000 0.173 0.000 1.233 12 F CB 0.132 39.279 39.000 0.245 0.000 1.067 12 F HN 0.552 nan 8.300 nan 0.000 0.564 13 E N 7.614 127.447 120.200 -0.612 0.000 1.814 13 E HA 0.012 4.324 4.350 -0.062 0.000 0.264 13 E C -0.929 175.288 176.600 -0.638 0.000 1.179 13 E CA -0.347 55.686 56.400 -0.611 0.000 0.972 13 E CB -0.110 29.315 29.700 -0.459 0.000 1.077 13 E HN 0.551 nan 8.360 nan 0.000 0.417 14 W N 3.641 124.821 121.300 -0.199 0.000 2.150 14 W HA 0.359 4.980 4.660 -0.065 0.000 0.341 14 W C -2.296 174.215 176.519 -0.013 0.000 1.276 14 W CA -2.693 54.657 57.345 0.009 0.000 1.238 14 W CB -0.344 29.238 29.460 0.204 0.000 1.128 14 W HN 0.161 nan 8.180 nan 0.000 0.581 15 P HA 0.101 nan 4.420 nan 0.000 0.275 15 P C 0.492 177.978 177.300 0.310 0.000 1.227 15 P CA -0.141 63.065 63.100 0.177 0.000 0.781 15 P CB 1.589 33.384 31.700 0.157 0.000 0.906 16 S N 1.591 117.402 115.700 0.185 0.000 2.369 16 S HA -0.196 4.237 4.470 -0.062 0.000 0.225 16 S C 0.987 175.700 174.600 0.189 0.000 1.043 16 S CA 1.334 59.657 58.200 0.205 0.000 1.074 16 S CB -0.483 62.781 63.200 0.106 0.000 0.962 16 S HN 0.555 nan 8.310 nan 0.000 0.433 17 K N 2.144 122.624 120.400 0.133 0.000 2.316 17 K HA 0.446 4.729 4.320 -0.062 0.000 0.289 17 K C -0.134 176.538 176.600 0.121 0.000 1.070 17 K CA -0.357 55.995 56.287 0.107 0.000 0.928 17 K CB 0.493 33.041 32.500 0.080 0.000 1.039 17 K HN 0.281 nan 8.250 nan 0.000 0.480 18 A N 3.366 126.248 122.820 0.103 0.000 2.406 18 A HA 0.378 4.661 4.320 -0.062 0.000 0.243 18 A C 0.029 177.663 177.584 0.083 0.000 1.082 18 A CA -0.001 52.093 52.037 0.095 0.000 0.786 18 A CB 0.265 19.297 19.000 0.054 0.000 1.029 18 A HN 0.906 nan 8.150 nan 0.000 0.495 19 A N 0.798 123.666 122.820 0.081 0.000 2.520 19 A HA 0.490 4.772 4.320 -0.062 0.000 0.235 19 A C 1.063 178.668 177.584 0.034 0.000 1.065 19 A CA 0.283 52.356 52.037 0.059 0.000 0.764 19 A CB -0.538 18.480 19.000 0.031 0.000 1.002 19 A HN 1.873 nan 8.150 nan 0.000 0.502 20 G N -0.207 108.611 108.800 0.031 0.000 2.664 20 G HA2 0.337 4.259 3.960 -0.062 0.000 0.242 20 G HA3 0.337 4.259 3.960 -0.062 0.000 0.242 20 G C 0.914 175.817 174.900 0.004 0.000 1.225 20 G CA -0.242 44.871 45.100 0.021 0.000 0.849 20 G HN 0.735 nan 8.290 nan 0.000 0.581 21 L N -0.009 121.218 121.223 0.007 0.000 2.012 21 L HA -0.150 4.152 4.340 -0.062 0.000 0.210 21 L C 2.889 179.754 176.870 -0.007 0.000 1.073 21 L CA 1.800 56.641 54.840 0.001 0.000 0.748 21 L CB -0.502 41.561 42.059 0.008 0.000 0.891 21 L HN 0.641 nan 8.230 nan 0.000 0.431 22 E N 0.091 120.290 120.200 -0.003 0.000 2.038 22 E HA -0.275 4.038 4.350 -0.062 0.000 0.195 22 E C 2.064 178.649 176.600 -0.026 0.000 1.000 22 E CA 1.435 57.832 56.400 -0.005 0.000 0.803 22 E CB -0.325 29.378 29.700 0.005 0.000 0.750 22 E HN 0.225 nan 8.360 nan 0.000 0.448 23 L N 1.135 122.332 121.223 -0.044 0.000 2.042 23 L HA -0.269 4.033 4.340 -0.062 0.000 0.210 23 L C 2.386 179.162 176.870 -0.156 0.000 1.076 23 L CA 1.914 56.683 54.840 -0.118 0.000 0.749 23 L CB -0.545 41.427 42.059 -0.145 0.000 0.893 23 L HN 0.075 nan 8.230 nan 0.000 0.432 24 Q N -0.102 119.639 119.800 -0.099 0.000 2.061 24 Q HA -0.266 4.037 4.340 -0.062 0.000 0.204 24 Q C 2.205 178.147 176.000 -0.096 0.000 0.984 24 Q CA 2.365 58.115 55.803 -0.090 0.000 0.846 24 Q CB -0.618 28.096 28.738 -0.040 0.000 0.902 24 Q HN 0.673 nan 8.270 nan 0.000 0.421 25 N N -0.482 118.180 118.700 -0.063 0.000 2.120 25 N HA -0.182 4.520 4.740 -0.062 0.000 0.188 25 N C 1.500 176.965 175.510 -0.075 0.000 1.024 25 N CA 1.450 54.468 53.050 -0.052 0.000 0.852 25 N CB 0.010 38.489 38.487 -0.012 0.000 1.003 25 N HN 0.415 nan 8.380 nan 0.000 0.424 26 E N 0.465 120.633 120.200 -0.052 0.000 2.085 26 E HA -0.167 4.146 4.350 -0.062 0.000 0.194 26 E C 2.108 178.656 176.600 -0.086 0.000 0.994 26 E CA 1.027 57.434 56.400 0.012 0.000 0.801 26 E CB -0.029 29.744 29.700 0.123 0.000 0.743 26 E HN 0.461 nan 8.360 nan 0.000 0.453 27 I N 0.907 121.296 120.570 -0.301 0.000 2.353 27 I HA -0.201 3.931 4.170 -0.062 0.000 0.248 27 I C 2.220 178.119 176.117 -0.364 0.000 1.119 27 I CA 0.922 61.902 61.300 -0.534 0.000 1.417 27 I CB -0.149 37.478 38.000 -0.622 0.000 1.078 27 I HN 0.083 nan 8.210 nan 0.000 0.421 28 E N 0.435 120.464 120.200 -0.285 0.000 2.051 28 E HA -0.245 4.067 4.350 -0.062 0.000 0.192 28 E C 2.233 178.347 176.600 -0.810 0.000 0.991 28 E CA 1.012 57.137 56.400 -0.459 0.000 0.799 28 E CB -0.022 29.437 29.700 -0.402 0.000 0.748 28 E HN 0.409 nan 8.360 nan 0.000 0.449 29 Q N -0.035 119.493 119.800 -0.453 0.000 2.124 29 Q HA -0.175 4.128 4.340 -0.062 0.000 0.202 29 Q C 2.050 177.994 176.000 -0.092 0.000 0.977 29 Q CA 0.996 56.657 55.803 -0.237 0.000 0.850 29 Q CB -0.448 28.275 28.738 -0.025 0.000 0.901 29 Q HN 0.302 nan 8.270 nan 0.000 0.429 30 F N 0.590 120.410 119.950 -0.217 0.000 2.091 30 F HA -0.299 4.190 4.527 -0.062 0.000 0.299 30 F C 1.854 177.579 175.800 -0.126 0.000 1.103 30 F CA 1.434 59.328 58.000 -0.176 0.000 1.228 30 F CB -0.400 38.404 39.000 -0.327 0.000 0.984 30 F HN 0.008 nan 8.300 nan 0.000 0.477 31 Y N -0.729 119.467 120.300 -0.174 0.000 2.242 31 Y HA -0.215 4.300 4.550 -0.058 0.000 0.291 31 Y C 2.398 178.294 175.900 -0.007 0.000 1.137 31 Y CA 1.370 59.374 58.100 -0.161 0.000 1.181 31 Y CB -1.386 37.057 38.460 -0.029 0.000 0.989 31 Y HN 0.116 nan 8.280 nan 0.000 0.527 32 Y N -0.181 120.176 120.300 0.095 0.000 2.224 32 Y HA -0.175 4.337 4.550 -0.064 0.000 0.289 32 Y C 2.378 178.271 175.900 -0.012 0.000 1.146 32 Y CA 0.717 58.844 58.100 0.045 0.000 1.182 32 Y CB -1.068 37.423 38.460 0.052 0.000 0.983 32 Y HN 0.075 nan 8.280 nan 0.000 0.524 33 R N 0.022 120.577 120.500 0.091 0.000 2.075 33 R HA -0.133 4.170 4.340 -0.062 0.000 0.232 33 R C 2.235 178.493 176.300 -0.070 0.000 1.126 33 R CA 1.265 57.365 56.100 0.000 0.000 0.963 33 R CB -0.357 29.930 30.300 -0.023 0.000 0.858 33 R HN 0.375 nan 8.270 nan 0.000 0.435 34 E N 0.937 121.018 120.200 -0.198 0.000 2.051 34 E HA -0.207 4.105 4.350 -0.062 0.000 0.192 34 E C 1.944 178.489 176.600 -0.092 0.000 0.991 34 E CA 1.302 57.611 56.400 -0.151 0.000 0.799 34 E CB -0.023 29.521 29.700 -0.260 0.000 0.748 34 E HN 0.356 nan 8.360 nan 0.000 0.449 35 A N 1.000 123.776 122.820 -0.073 0.000 1.902 35 A HA -0.208 4.075 4.320 -0.062 0.000 0.217 35 A C 2.141 179.664 177.584 -0.102 0.000 1.181 35 A CA 1.287 53.239 52.037 -0.142 0.000 0.623 35 A CB -0.437 18.578 19.000 0.025 0.000 0.818 35 A HN 0.249 nan 8.150 nan 0.000 0.443 36 Q N -0.297 119.502 119.800 -0.002 0.000 2.084 36 Q HA -0.102 4.201 4.340 -0.062 0.000 0.202 36 Q C 2.215 178.248 176.000 0.056 0.000 0.978 36 Q CA 1.240 57.088 55.803 0.075 0.000 0.844 36 Q CB -0.427 28.354 28.738 0.071 0.000 0.898 36 Q HN 0.749 nan 8.270 nan 0.000 0.426 37 L N 0.154 121.365 121.223 -0.021 0.000 1.989 37 L HA -0.243 4.060 4.340 -0.062 0.000 0.211 37 L C 2.532 179.298 176.870 -0.174 0.000 1.071 37 L CA 1.159 55.970 54.840 -0.048 0.000 0.749 37 L CB -0.721 41.352 42.059 0.023 0.000 0.890 37 L HN 0.214 nan 8.230 nan 0.000 0.431 38 L N -0.388 120.660 121.223 -0.292 0.000 2.012 38 L HA -0.251 4.052 4.340 -0.062 0.000 0.210 38 L C 2.185 178.868 176.870 -0.311 0.000 1.073 38 L CA 1.281 55.849 54.840 -0.452 0.000 0.748 38 L CB -0.659 40.951 42.059 -0.747 0.000 0.891 38 L HN 0.323 nan 8.230 nan 0.000 0.431 39 D N -1.540 118.732 120.400 -0.214 0.000 2.312 39 D HA -0.115 4.487 4.640 -0.062 0.000 0.211 39 D C 1.522 177.605 176.300 -0.362 0.000 0.964 39 D CA 1.058 54.945 54.000 -0.188 0.000 0.877 39 D CB -0.042 40.685 40.800 -0.122 0.000 0.924 39 D HN 0.432 nan 8.370 nan 0.000 0.515 40 H N -0.077 118.900 119.070 -0.155 0.000 2.528 40 H HA 0.286 4.806 4.556 -0.060 0.000 0.282 40 H C 0.125 175.313 175.328 -0.234 0.000 1.097 40 H CA -0.107 55.854 56.048 -0.144 0.000 1.121 40 H CB 0.546 30.247 29.762 -0.101 0.000 1.590 40 H HN 0.023 nan 8.280 nan 0.000 0.553 41 R N -0.013 120.275 120.500 -0.353 0.000 3.641 41 R HA -0.154 4.148 4.340 -0.062 0.000 0.286 41 R C 0.225 176.118 176.300 -0.679 0.000 1.153 41 R CA 0.509 56.142 56.100 -0.779 0.000 0.775 41 R CB -1.984 28.084 30.300 -0.388 0.000 1.215 41 R HN 0.267 nan 8.270 nan 0.000 0.474 42 A N 0.427 122.997 122.820 -0.418 0.000 3.037 42 A HA 0.272 4.555 4.320 -0.062 0.000 0.272 42 A C 0.750 178.262 177.584 -0.120 0.000 1.723 42 A CA -0.332 51.594 52.037 -0.185 0.000 1.413 42 A CB -0.458 18.502 19.000 -0.067 0.000 1.112 42 A HN 0.459 nan 8.150 nan 0.000 0.606 43 Y N -0.033 120.288 120.300 0.034 0.000 2.263 43 Y HA -0.159 4.352 4.550 -0.065 0.000 0.292 43 Y C 2.369 178.332 175.900 0.104 0.000 1.130 43 Y CA 1.569 59.691 58.100 0.037 0.000 1.179 43 Y CB 0.131 38.566 38.460 -0.041 0.000 0.998 43 Y HN 0.586 nan 8.280 nan 0.000 0.532 44 E N 0.234 120.558 120.200 0.207 0.000 2.072 44 E HA -0.129 4.183 4.350 -0.062 0.000 0.190 44 E C 2.309 179.012 176.600 0.171 0.000 0.982 44 E CA 1.096 57.598 56.400 0.170 0.000 0.803 44 E CB -0.276 29.485 29.700 0.101 0.000 0.755 44 E HN 0.367 nan 8.360 nan 0.000 0.453 45 A N -0.195 122.700 122.820 0.125 0.000 1.933 45 A HA -0.183 4.100 4.320 -0.062 0.000 0.218 45 A C 2.014 179.667 177.584 0.116 0.000 1.175 45 A CA 1.435 53.527 52.037 0.093 0.000 0.628 45 A CB -1.068 17.968 19.000 0.061 0.000 0.814 45 A HN 0.569 nan 8.150 nan 0.000 0.444 46 W N -0.350 120.943 121.300 -0.011 0.000 2.379 46 W HA -0.175 4.451 4.660 -0.058 0.000 0.307 46 W C 1.763 178.288 176.519 0.009 0.000 1.200 46 W CA 1.764 59.090 57.345 -0.032 0.000 1.297 46 W CB -0.546 28.864 29.460 -0.084 0.000 1.140 46 W HN 0.347 nan 8.180 nan 0.000 0.507 47 F N 1.519 121.400 119.950 -0.115 0.000 2.216 47 F HA -0.094 4.395 4.527 -0.064 0.000 0.300 47 F C 2.157 177.801 175.800 -0.259 0.000 1.085 47 F CA 1.999 59.797 58.000 -0.336 0.000 1.326 47 F CB -0.902 38.002 39.000 -0.161 0.000 1.027 47 F HN -0.068 nan 8.300 nan 0.000 0.497 48 A N 0.346 123.031 122.820 -0.226 0.000 2.125 48 A HA -0.105 4.178 4.320 -0.062 0.000 0.219 48 A C 2.169 179.602 177.584 -0.252 0.000 1.156 48 A CA 1.474 53.379 52.037 -0.220 0.000 0.671 48 A CB -1.110 17.857 19.000 -0.055 0.000 0.794 48 A HN 0.508 nan 8.150 nan 0.000 0.459 49 L N -0.612 120.427 121.223 -0.306 0.000 2.395 49 L HA 0.085 4.387 4.340 -0.062 0.000 0.218 49 L C 0.146 176.869 176.870 -0.245 0.000 1.130 49 L CA -0.013 54.700 54.840 -0.212 0.000 0.826 49 L CB -0.437 41.510 42.059 -0.187 0.000 0.941 49 L HN 0.277 nan 8.230 nan 0.000 0.451 50 L N 0.491 121.463 121.223 -0.419 0.000 2.290 50 L HA 0.242 4.545 4.340 -0.062 0.000 0.284 50 L C -0.295 176.478 176.870 -0.160 0.000 1.078 50 L CA -0.558 54.098 54.840 -0.307 0.000 0.815 50 L CB 0.651 42.442 42.059 -0.447 0.000 1.162 50 L HN -0.031 nan 8.230 nan 0.000 0.435 51 D N 2.811 123.172 120.400 -0.066 0.000 2.339 51 D HA 0.061 4.663 4.640 -0.062 0.000 0.245 51 D C 0.962 177.211 176.300 -0.085 0.000 1.115 51 D CA -0.426 53.527 54.000 -0.078 0.000 0.917 51 D CB 1.240 42.014 40.800 -0.043 0.000 1.192 51 D HN 0.310 nan 8.370 nan 0.000 0.428 52 K N 0.948 121.198 120.400 -0.250 0.000 2.228 52 K HA -0.167 4.116 4.320 -0.062 0.000 0.205 52 K C 0.872 177.423 176.600 -0.081 0.000 1.045 52 K CA 1.187 57.269 56.287 -0.341 0.000 0.931 52 K CB -0.185 32.154 32.500 -0.269 0.000 0.727 52 K HN 0.548 nan 8.250 nan 0.000 0.458 53 D N -0.195 120.195 120.400 -0.016 0.000 2.388 53 D HA 0.000 4.603 4.640 -0.062 0.000 0.221 53 D C 0.431 176.796 176.300 0.109 0.000 1.133 53 D CA -0.601 53.424 54.000 0.042 0.000 0.831 53 D CB -0.678 40.132 40.800 0.016 0.000 0.962 53 D HN 0.011 nan 8.370 nan 0.000 0.502 54 I N 1.770 122.427 120.570 0.144 0.000 2.826 54 I HA -0.024 4.109 4.170 -0.062 0.000 0.295 54 I C -0.254 176.040 176.117 0.295 0.000 1.213 54 I CA 0.406 61.828 61.300 0.203 0.000 1.436 54 I CB 0.195 38.310 38.000 0.192 0.000 1.348 54 I HN 0.114 nan 8.210 nan 0.000 0.570 55 H N 7.585 126.768 119.070 0.189 0.000 2.539 55 H HA 0.258 4.778 4.556 -0.060 0.000 0.332 55 H C -1.913 173.606 175.328 0.318 0.000 1.031 55 H CA -0.863 55.316 56.048 0.218 0.000 1.206 55 H CB 0.979 30.822 29.762 0.133 0.000 1.446 55 H HN 0.706 nan 8.280 nan 0.000 0.496 56 Y N 7.061 127.312 120.300 -0.082 0.000 2.363 56 Y HA 0.290 4.800 4.550 -0.065 0.000 0.325 56 Y C -2.027 173.903 175.900 0.051 0.000 0.984 56 Y CA -0.906 57.209 58.100 0.025 0.000 1.248 56 Y CB 0.542 39.083 38.460 0.137 0.000 1.116 56 Y HN 0.520 nan 8.280 nan 0.000 0.470 57 F N 7.896 127.648 119.950 -0.331 0.000 2.547 57 F HA 0.606 5.103 4.527 -0.049 0.000 0.316 57 F C -1.462 174.267 175.800 -0.118 0.000 1.121 57 F CA -1.364 56.522 58.000 -0.190 0.000 0.911 57 F CB 1.812 40.644 39.000 -0.280 0.000 1.179 57 F HN 0.478 nan 8.300 nan 0.000 0.443 58 M N 9.990 129.280 119.600 -0.517 0.000 1.996 58 M HA 0.426 4.868 4.480 -0.062 0.000 0.268 58 M C -2.922 173.024 176.300 -0.589 0.000 0.888 58 M CA -1.821 53.215 55.300 -0.440 0.000 0.939 58 M CB 1.446 34.040 32.600 -0.010 0.000 1.736 58 M HN 0.245 nan 8.290 nan 0.000 0.407 59 P HA 0.143 nan 4.420 nan 0.000 0.272 59 P C -0.716 176.464 177.300 -0.200 0.000 1.240 59 P CA -0.183 62.628 63.100 -0.482 0.000 0.791 59 P CB 0.740 32.348 31.700 -0.153 0.000 0.978 60 L N 0.989 122.080 121.223 -0.220 0.000 2.464 60 L HA 0.357 4.660 4.340 -0.062 0.000 0.264 60 L C 1.259 178.092 176.870 -0.061 0.000 1.199 60 L CA -0.063 54.637 54.840 -0.232 0.000 0.818 60 L CB -0.053 41.864 42.059 -0.237 0.000 1.102 60 L HN 0.392 nan 8.230 nan 0.000 0.473 61 R N 0.183 120.638 120.500 -0.076 0.000 2.575 61 R HA 0.471 4.773 4.340 -0.062 0.000 0.293 61 R C -1.036 175.178 176.300 -0.143 0.000 0.983 61 R CA -0.397 55.570 56.100 -0.221 0.000 0.887 61 R CB 1.992 32.133 30.300 -0.265 0.000 1.184 61 R HN 0.828 nan 8.270 nan 0.000 0.445 62 T N -0.082 114.378 114.554 -0.158 0.000 2.932 62 T HA 0.417 4.730 4.350 -0.062 0.000 0.289 62 T C -0.290 174.360 174.700 -0.084 0.000 1.039 62 T CA -1.080 60.968 62.100 -0.087 0.000 1.024 62 T CB 1.379 70.215 68.868 -0.054 0.000 1.090 62 T HN 0.417 nan 8.240 nan 0.000 0.496 63 N N 2.792 121.461 118.700 -0.052 0.000 2.420 63 N HA 0.247 4.949 4.740 -0.062 0.000 0.262 63 N C -0.347 175.146 175.510 -0.028 0.000 1.144 63 N CA -0.332 52.695 53.050 -0.039 0.000 0.952 63 N CB 0.537 39.008 38.487 -0.027 0.000 1.081 63 N HN 0.417 nan 8.380 nan 0.000 0.480 64 R N 1.590 122.075 120.500 -0.024 0.000 2.744 64 R HA 0.449 4.752 4.340 -0.062 0.000 0.279 64 R C 0.315 176.613 176.300 -0.004 0.000 0.977 64 R CA -0.828 55.266 56.100 -0.011 0.000 0.906 64 R CB 1.272 31.569 30.300 -0.006 0.000 1.197 64 R HN 0.392 nan 8.270 nan 0.000 0.463 65 M N 2.224 121.825 119.600 0.001 0.000 2.245 65 M HA 0.123 4.565 4.480 -0.062 0.000 0.330 65 M C 1.930 178.236 176.300 0.010 0.000 1.098 65 M CA 0.148 55.451 55.300 0.004 0.000 1.172 65 M CB -0.017 32.586 32.600 0.005 0.000 1.467 65 M HN 0.581 nan 8.290 nan 0.000 0.454 66 I N 1.304 121.881 120.570 0.012 0.000 2.185 66 I HA -0.356 3.777 4.170 -0.062 0.000 0.246 66 I C 2.258 178.386 176.117 0.019 0.000 1.088 66 I CA 1.376 62.686 61.300 0.017 0.000 1.347 66 I CB -0.439 37.571 38.000 0.017 0.000 1.041 66 I HN 0.624 nan 8.210 nan 0.000 0.415 67 R N 0.948 121.457 120.500 0.015 0.000 2.152 67 R HA -0.111 4.192 4.340 -0.062 0.000 0.232 67 R C 1.141 177.451 176.300 0.017 0.000 1.117 67 R CA 1.055 57.164 56.100 0.015 0.000 0.981 67 R CB -0.618 29.688 30.300 0.012 0.000 0.870 67 R HN 0.542 nan 8.270 nan 0.000 0.451 68 E N -0.490 119.721 120.200 0.017 0.000 2.496 68 E HA 0.130 4.442 4.350 -0.062 0.000 0.200 68 E C 1.315 177.931 176.600 0.027 0.000 1.016 68 E CA -0.103 56.309 56.400 0.020 0.000 0.962 68 E CB 0.603 30.312 29.700 0.015 0.000 1.071 68 E HN 0.312 nan 8.360 nan 0.000 0.457 69 G N 2.164 110.983 108.800 0.031 0.000 2.499 69 G HA2 -0.303 3.620 3.960 -0.062 0.000 0.221 69 G HA3 -0.303 3.620 3.960 -0.062 0.000 0.221 69 G C 1.431 176.372 174.900 0.068 0.000 1.109 69 G CA 0.743 45.870 45.100 0.045 0.000 0.749 69 G HN 0.319 nan 8.290 nan 0.000 0.568 70 E N 0.588 120.825 120.200 0.062 0.000 2.482 70 E HA 0.005 4.318 4.350 -0.062 0.000 0.196 70 E C 1.705 178.359 176.600 0.090 0.000 1.047 70 E CA 0.245 56.690 56.400 0.075 0.000 0.869 70 E CB -0.297 29.432 29.700 0.048 0.000 0.836 70 E HN 0.489 nan 8.360 nan 0.000 0.520 71 L N 0.869 122.137 121.223 0.074 0.000 2.769 71 L HA 0.225 4.528 4.340 -0.062 0.000 0.240 71 L C 2.176 179.086 176.870 0.068 0.000 1.163 71 L CA -0.085 54.799 54.840 0.073 0.000 0.962 71 L CB 0.036 42.121 42.059 0.045 0.000 1.258 71 L HN 0.059 nan 8.230 nan 0.000 0.513 72 E N 0.861 121.102 120.200 0.069 0.000 2.085 72 E HA -0.171 4.141 4.350 -0.062 0.000 0.194 72 E C -0.152 176.352 176.600 -0.159 0.000 0.994 72 E CA 1.268 57.629 56.400 -0.065 0.000 0.801 72 E CB 0.177 29.806 29.700 -0.117 0.000 0.743 72 E HN 0.365 nan 8.360 nan 0.000 0.453 73 Y N 0.633 121.008 120.300 0.125 0.000 2.387 73 Y HA 0.189 4.702 4.550 -0.061 0.000 0.336 73 Y C 0.509 176.493 175.900 0.140 0.000 1.067 73 Y CA -0.827 57.364 58.100 0.150 0.000 1.114 73 Y CB 1.649 40.293 38.460 0.306 0.000 1.208 73 Y HN -0.030 nan 8.280 nan 0.000 0.458 74 S N 0.799 116.655 115.700 0.262 0.000 2.576 74 S HA 0.535 4.968 4.470 -0.062 0.000 0.272 74 S C 0.402 175.196 174.600 0.323 0.000 1.352 74 S CA -0.300 58.029 58.200 0.216 0.000 1.021 74 S CB 0.842 64.124 63.200 0.136 0.000 0.887 74 S HN 0.907 nan 8.310 nan 0.000 0.542 75 G N -0.245 108.705 108.800 0.251 0.000 2.753 75 G HA2 0.383 4.305 3.960 -0.062 0.000 0.285 75 G HA3 0.383 4.305 3.960 -0.062 0.000 0.285 75 G C 0.123 175.154 174.900 0.218 0.000 1.344 75 G CA -0.650 44.590 45.100 0.232 0.000 1.050 75 G HN 0.725 nan 8.290 nan 0.000 0.532 76 D N -0.149 120.308 120.400 0.094 0.000 2.218 76 D HA -0.105 4.498 4.640 -0.062 0.000 0.204 76 D C 1.486 177.814 176.300 0.048 0.000 0.976 76 D CA 0.864 54.868 54.000 0.006 0.000 0.853 76 D CB 0.315 41.076 40.800 -0.064 0.000 0.939 76 D HN 0.307 nan 8.370 nan 0.000 0.481 77 Q N 0.691 120.528 119.800 0.062 0.000 2.280 77 Q HA 0.093 4.395 4.340 -0.062 0.000 0.201 77 Q C -0.261 175.783 176.000 0.073 0.000 0.890 77 Q CA 0.260 56.096 55.803 0.055 0.000 0.947 77 Q CB 0.778 29.538 28.738 0.037 0.000 1.081 77 Q HN 0.290 nan 8.270 nan 0.000 0.502 78 D N 0.153 120.617 120.400 0.106 0.000 2.384 78 D HA 0.357 4.959 4.640 -0.062 0.000 0.250 78 D C 0.480 176.848 176.300 0.114 0.000 1.029 78 D CA -0.656 53.405 54.000 0.101 0.000 0.990 78 D CB 1.462 42.329 40.800 0.111 0.000 1.175 78 D HN -0.073 nan 8.370 nan 0.000 0.532 79 L N 0.320 121.586 121.223 0.070 0.000 2.479 79 L HA 0.410 4.713 4.340 -0.062 0.000 0.270 79 L C 0.573 177.460 176.870 0.028 0.000 1.236 79 L CA 0.178 55.046 54.840 0.047 0.000 0.823 79 L CB 0.230 42.290 42.059 0.002 0.000 1.098 79 L HN 0.464 nan 8.230 nan 0.000 0.500 80 A N -0.488 122.320 122.820 -0.020 0.000 2.588 80 A HA 0.431 4.714 4.320 -0.062 0.000 0.290 80 A C 0.143 177.592 177.584 -0.226 0.000 1.136 80 A CA -0.615 51.341 52.037 -0.135 0.000 0.681 80 A CB 0.830 19.864 19.000 0.057 0.000 1.282 80 A HN 0.764 nan 8.150 nan 0.000 0.421 81 H N -0.808 118.181 119.070 -0.135 0.000 2.403 81 H HA 0.232 4.770 4.556 -0.030 0.000 0.298 81 H C -0.528 174.496 175.328 -0.507 0.000 1.059 81 H CA 1.470 57.341 56.048 -0.295 0.000 1.363 81 H CB 0.056 29.655 29.762 -0.272 0.000 1.410 81 H HN 0.450 nan 8.280 nan 0.000 0.528 82 F N -0.029 119.990 119.950 0.116 0.000 2.591 82 F HA 0.310 4.796 4.527 -0.068 0.000 0.309 82 F C -0.685 175.265 175.800 0.250 0.000 1.098 82 F CA -0.996 57.120 58.000 0.193 0.000 0.937 82 F CB 2.633 41.799 39.000 0.276 0.000 1.250 82 F HN -0.213 nan 8.300 nan 0.000 0.447 83 D N 2.337 123.049 120.400 0.521 0.000 2.351 83 D HA 0.179 4.781 4.640 -0.062 0.000 0.235 83 D C -1.343 175.219 176.300 0.436 0.000 1.331 83 D CA -0.206 54.110 54.000 0.526 0.000 0.959 83 D CB 0.718 41.822 40.800 0.508 0.000 1.432 83 D HN 0.389 nan 8.370 nan 0.000 0.544 84 E N 0.937 121.401 120.200 0.439 0.000 2.256 84 E HA 0.517 4.829 4.350 -0.062 0.000 0.267 84 E C 0.274 177.097 176.600 0.372 0.000 0.892 84 E CA -0.675 55.958 56.400 0.388 0.000 0.775 84 E CB 1.895 31.828 29.700 0.388 0.000 1.207 84 E HN 0.453 nan 8.360 nan 0.000 0.420 85 T N -2.542 112.192 114.554 0.299 0.000 2.922 85 T HA 0.210 4.522 4.350 -0.062 0.000 0.281 85 T C 1.125 175.987 174.700 0.270 0.000 1.005 85 T CA -0.560 61.707 62.100 0.278 0.000 0.982 85 T CB 1.260 70.263 68.868 0.224 0.000 1.158 85 T HN 0.523 nan 8.240 nan 0.000 0.566 86 H N 0.041 119.223 119.070 0.185 0.000 2.352 86 H HA -0.120 4.399 4.556 -0.061 0.000 0.299 86 H C 1.907 177.410 175.328 0.291 0.000 1.097 86 H CA 2.473 58.654 56.048 0.222 0.000 1.311 86 H CB 0.091 29.929 29.762 0.127 0.000 1.377 86 H HN 0.906 nan 8.280 nan 0.000 0.504 87 E N -0.095 120.272 120.200 0.279 0.000 2.106 87 E HA -0.135 4.177 4.350 -0.062 0.000 0.192 87 E C 2.134 178.834 176.600 0.167 0.000 0.984 87 E CA 1.833 58.346 56.400 0.188 0.000 0.806 87 E CB 0.077 29.854 29.700 0.128 0.000 0.750 87 E HN 0.619 nan 8.360 nan 0.000 0.458 88 T N -1.220 113.434 114.554 0.167 0.000 2.942 88 T HA -0.069 4.244 4.350 -0.062 0.000 0.265 88 T C 1.933 176.709 174.700 0.126 0.000 1.062 88 T CA 0.640 62.831 62.100 0.152 0.000 1.139 88 T CB -0.036 68.936 68.868 0.174 0.000 0.883 88 T HN 0.015 nan 8.240 nan 0.000 0.468 89 M N 0.309 119.980 119.600 0.119 0.000 2.159 89 M HA 0.068 4.511 4.480 -0.062 0.000 0.263 89 M C 2.136 178.294 176.300 -0.236 0.000 1.063 89 M CA 1.203 56.527 55.300 0.039 0.000 1.110 89 M CB -1.304 31.366 32.600 0.117 0.000 1.374 89 M HN 0.413 nan 8.290 nan 0.000 0.411 90 Y N 1.122 121.169 120.300 -0.422 0.000 2.128 90 Y HA -0.196 4.316 4.550 -0.062 0.000 0.284 90 Y C 2.346 178.019 175.900 -0.378 0.000 1.154 90 Y CA 2.109 59.804 58.100 -0.675 0.000 1.149 90 Y CB -0.693 37.597 38.460 -0.283 0.000 0.976 90 Y HN 0.256 nan 8.280 nan 0.000 0.505 91 G N -0.132 108.685 108.800 0.028 0.000 2.422 91 G HA2 -0.251 3.671 3.960 -0.062 0.000 0.218 91 G HA3 -0.251 3.671 3.960 -0.062 0.000 0.218 91 G C 1.683 176.526 174.900 -0.096 0.000 1.146 91 G CA 0.891 45.987 45.100 -0.006 0.000 0.769 91 G HN 0.389 nan 8.290 nan 0.000 0.547 92 R N -0.256 120.206 120.500 -0.063 0.000 2.092 92 R HA 0.046 4.349 4.340 -0.062 0.000 0.231 92 R C 2.399 178.644 176.300 -0.093 0.000 1.119 92 R CA 0.794 56.895 56.100 0.001 0.000 0.970 92 R CB -0.256 30.155 30.300 0.185 0.000 0.864 92 R HN 0.278 nan 8.270 nan 0.000 0.440 93 I N 0.615 121.000 120.570 -0.308 0.000 2.315 93 I HA -0.201 3.932 4.170 -0.062 0.000 0.248 93 I C 2.394 178.281 176.117 -0.383 0.000 1.117 93 I CA 1.268 62.312 61.300 -0.426 0.000 1.404 93 I CB -0.732 36.852 38.000 -0.692 0.000 1.071 93 I HN 0.138 nan 8.210 nan 0.000 0.419 94 R N 1.361 121.612 120.500 -0.415 0.000 2.115 94 R HA -0.185 4.118 4.340 -0.062 0.000 0.230 94 R C 2.330 178.505 176.300 -0.210 0.000 1.111 94 R CA 1.397 57.313 56.100 -0.307 0.000 0.976 94 R CB -0.074 30.055 30.300 -0.284 0.000 0.870 94 R HN 0.254 nan 8.270 nan 0.000 0.445 95 K N -0.329 119.959 120.400 -0.186 0.000 2.025 95 K HA -0.079 4.203 4.320 -0.062 0.000 0.207 95 K C 1.782 178.266 176.600 -0.194 0.000 1.049 95 K CA 1.400 57.587 56.287 -0.166 0.000 0.933 95 K CB -0.141 32.285 32.500 -0.123 0.000 0.714 95 K HN 0.129 nan 8.250 nan 0.000 0.438 96 V N 1.571 121.351 119.914 -0.224 0.000 2.809 96 V HA -0.130 3.952 4.120 -0.062 0.000 0.256 96 V C 1.832 177.782 176.094 -0.241 0.000 1.080 96 V CA 2.206 64.327 62.300 -0.298 0.000 1.102 96 V CB -0.235 31.278 31.823 -0.517 0.000 0.705 96 V HN 0.748 nan 8.190 nan 0.000 0.475 97 T N -3.137 111.306 114.554 -0.185 0.000 3.086 97 T HA 0.128 4.440 4.350 -0.062 0.000 0.250 97 T C 1.009 175.655 174.700 -0.089 0.000 1.074 97 T CA 0.651 62.708 62.100 -0.072 0.000 0.988 97 T CB 0.004 68.845 68.868 -0.045 0.000 0.988 97 T HN 0.365 nan 8.240 nan 0.000 0.530 98 S N 0.770 116.385 115.700 -0.142 0.000 2.565 98 S HA 0.180 4.612 4.470 -0.062 0.000 0.274 98 S C 0.799 175.282 174.600 -0.196 0.000 1.309 98 S CA -0.568 57.534 58.200 -0.163 0.000 1.043 98 S CB 0.576 63.657 63.200 -0.199 0.000 0.939 98 S HN 0.185 nan 8.310 nan 0.000 0.504 99 D N 2.285 122.578 120.400 -0.178 0.000 2.218 99 D HA -0.094 4.508 4.640 -0.062 0.000 0.204 99 D C 1.612 177.670 176.300 -0.404 0.000 0.976 99 D CA 1.489 55.379 54.000 -0.185 0.000 0.853 99 D CB -0.100 40.641 40.800 -0.099 0.000 0.939 99 D HN 0.512 nan 8.370 nan 0.000 0.481 100 V N -2.419 117.148 119.914 -0.578 0.000 3.514 100 V HA 0.424 4.507 4.120 -0.062 0.000 0.301 100 V C 1.077 176.308 176.094 -1.437 0.000 1.346 100 V CA 0.002 61.579 62.300 -1.204 0.000 1.156 100 V CB 0.105 31.571 31.823 -0.595 0.000 1.029 100 V HN -0.018 nan 8.190 nan 0.000 0.428 101 G N 0.240 108.548 108.800 -0.821 0.000 2.741 101 G HA2 0.257 4.179 3.960 -0.062 0.000 0.301 101 G HA3 0.257 4.179 3.960 -0.062 0.000 0.301 101 G C 0.279 174.930 174.900 -0.415 0.000 0.834 101 G CA -0.449 44.322 45.100 -0.549 0.000 1.683 101 G HN 0.645 nan 8.290 nan 0.000 0.506 102 W N 2.174 123.463 121.300 -0.018 0.000 2.342 102 W HA -0.081 4.539 4.660 -0.067 0.000 0.297 102 W C 2.470 178.979 176.519 -0.017 0.000 1.213 102 W CA 0.658 57.994 57.345 -0.014 0.000 1.251 102 W CB -0.016 29.437 29.460 -0.012 0.000 1.136 102 W HN 0.550 nan 8.180 nan 0.000 0.526 103 A N 0.216 123.124 122.820 0.147 0.000 2.024 103 A HA -0.166 4.117 4.320 -0.062 0.000 0.220 103 A C 1.582 179.188 177.584 0.036 0.000 1.164 103 A CA 1.596 53.677 52.037 0.073 0.000 0.643 103 A CB -0.282 18.732 19.000 0.023 0.000 0.806 103 A HN 0.187 nan 8.150 nan 0.000 0.451 104 E N -0.868 119.339 120.200 0.011 0.000 2.887 104 E HA 0.141 4.454 4.350 -0.062 0.000 0.206 104 E C -1.016 175.600 176.600 0.027 0.000 0.983 104 E CA -0.126 56.279 56.400 0.009 0.000 1.141 104 E CB 0.101 29.782 29.700 -0.032 0.000 1.061 104 E HN 0.451 nan 8.360 nan 0.000 0.468 105 N N 1.511 120.246 118.700 0.059 0.000 2.581 105 N HA 0.249 4.952 4.740 -0.062 0.000 0.279 105 N C -2.940 172.671 175.510 0.167 0.000 1.124 105 N CA -1.687 51.414 53.050 0.085 0.000 0.833 105 N CB 1.426 39.928 38.487 0.025 0.000 1.338 105 N HN -0.246 nan 8.380 nan 0.000 0.533 106 P HA 0.202 nan 4.420 nan 0.000 0.266 106 P C -2.550 174.788 177.300 0.063 0.000 1.195 106 P CA -0.662 62.484 63.100 0.076 0.000 0.768 106 P CB 0.059 31.796 31.700 0.061 0.000 0.838 107 P HA 0.046 nan 4.420 nan 0.000 0.272 107 P C -0.229 177.097 177.300 0.042 0.000 1.223 107 P CA 0.102 63.238 63.100 0.060 0.000 0.784 107 P CB 0.519 32.264 31.700 0.075 0.000 0.923 108 S N 1.474 117.196 115.700 0.037 0.000 2.617 108 S HA 0.283 4.716 4.470 -0.062 0.000 0.259 108 S C 0.425 175.033 174.600 0.015 0.000 1.301 108 S CA -0.479 57.732 58.200 0.019 0.000 0.984 108 S CB 0.172 63.375 63.200 0.006 0.000 0.954 108 S HN 0.329 nan 8.310 nan 0.000 0.572 109 R N 1.133 121.640 120.500 0.012 0.000 2.360 109 R HA 0.450 4.752 4.340 -0.062 0.000 0.318 109 R C -0.417 175.902 176.300 0.032 0.000 0.950 109 R CA -0.416 55.691 56.100 0.010 0.000 0.837 109 R CB 1.496 31.812 30.300 0.025 0.000 1.165 109 R HN 0.752 nan 8.270 nan 0.000 0.458 110 T N -0.386 114.175 114.554 0.012 0.000 2.932 110 T HA 0.664 4.977 4.350 -0.062 0.000 0.289 110 T C -0.445 174.291 174.700 0.060 0.000 1.039 110 T CA -1.071 61.049 62.100 0.033 0.000 1.024 110 T CB 2.149 71.022 68.868 0.009 0.000 1.090 110 T HN 0.373 nan 8.240 nan 0.000 0.496 111 R N 0.559 121.108 120.500 0.082 0.000 2.514 111 R HA 0.451 4.754 4.340 -0.062 0.000 0.296 111 R C -1.811 174.520 176.300 0.052 0.000 1.012 111 R CA -0.550 55.604 56.100 0.089 0.000 0.897 111 R CB 0.566 30.897 30.300 0.051 0.000 1.184 111 R HN 0.870 nan 8.270 nan 0.000 0.440 112 H N 4.062 123.129 119.070 -0.005 0.000 2.746 112 H HA 0.287 4.811 4.556 -0.054 0.000 0.269 112 H C -0.670 174.685 175.328 0.045 0.000 1.248 112 H CA -0.597 55.458 56.048 0.012 0.000 1.258 112 H CB 0.693 30.420 29.762 -0.057 0.000 1.441 112 H HN 0.275 nan 8.280 nan 0.000 0.508 113 L N 4.577 125.890 121.223 0.149 0.000 2.325 113 L HA 0.228 4.531 4.340 -0.062 0.000 0.284 113 L C -0.728 176.230 176.870 0.146 0.000 1.089 113 L CA -0.114 54.788 54.840 0.102 0.000 0.836 113 L CB 0.124 42.217 42.059 0.057 0.000 1.184 113 L HN 0.317 nan 8.230 nan 0.000 0.444 114 V N 5.126 125.127 119.914 0.145 0.000 2.427 114 V HA 0.747 4.830 4.120 -0.062 0.000 0.286 114 V C 0.184 176.390 176.094 0.188 0.000 1.034 114 V CA -0.164 62.249 62.300 0.187 0.000 0.893 114 V CB 1.325 33.298 31.823 0.250 0.000 0.982 114 V HN 0.910 nan 8.190 nan 0.000 0.452 115 S N 2.811 118.590 115.700 0.132 0.000 2.757 115 S HA 0.495 4.928 4.470 -0.062 0.000 0.285 115 S C -0.519 174.115 174.600 0.058 0.000 1.196 115 S CA -0.437 57.830 58.200 0.112 0.000 0.856 115 S CB 1.170 64.411 63.200 0.069 0.000 1.212 115 S HN 0.887 nan 8.310 nan 0.000 0.516 116 N N -0.167 118.555 118.700 0.036 0.000 2.754 116 N HA -0.126 4.576 4.740 -0.062 0.000 0.248 116 N C -0.748 174.754 175.510 -0.013 0.000 1.093 116 N CA 0.877 53.926 53.050 -0.002 0.000 0.699 116 N CB -1.731 36.745 38.487 -0.019 0.000 1.016 116 N HN 0.353 nan 8.380 nan 0.000 0.552 117 V N 1.152 121.076 119.914 0.017 0.000 2.439 117 V HA 0.221 4.303 4.120 -0.062 0.000 0.271 117 V C 0.975 177.068 176.094 -0.001 0.000 1.040 117 V CA 0.044 62.357 62.300 0.021 0.000 1.002 117 V CB 0.365 32.235 31.823 0.079 0.000 1.000 117 V HN 0.177 nan 8.190 nan 0.000 0.477 118 I N 5.592 126.146 120.570 -0.028 0.000 2.378 118 I HA 0.471 4.603 4.170 -0.062 0.000 0.291 118 I C -0.477 175.688 176.117 0.081 0.000 0.992 118 I CA -0.737 60.583 61.300 0.033 0.000 1.154 118 I CB 2.015 40.067 38.000 0.087 0.000 1.315 118 I HN 0.256 nan 8.210 nan 0.000 0.448 119 V N 6.362 126.360 119.914 0.140 0.000 2.417 119 V HA 0.444 4.527 4.120 -0.062 0.000 0.291 119 V C -0.155 176.102 176.094 0.272 0.000 1.024 119 V CA -0.685 61.704 62.300 0.148 0.000 0.861 119 V CB 1.744 33.568 31.823 0.001 0.000 0.985 119 V HN 0.651 nan 8.190 nan 0.000 0.436 120 K N 3.548 124.158 120.400 0.350 0.000 2.471 120 K HA 0.499 4.782 4.320 -0.062 0.000 0.252 120 K C -0.388 176.401 176.600 0.314 0.000 0.938 120 K CA -0.573 55.910 56.287 0.326 0.000 0.796 120 K CB 2.091 34.792 32.500 0.335 0.000 1.161 120 K HN 0.790 nan 8.250 nan 0.000 0.425 121 E N 1.061 121.417 120.200 0.261 0.000 2.392 121 E HA 0.090 4.403 4.350 -0.062 0.000 0.256 121 E C 0.122 176.758 176.600 0.061 0.000 1.145 121 E CA -0.002 56.508 56.400 0.183 0.000 0.929 121 E CB 1.078 30.870 29.700 0.154 0.000 0.998 121 E HN 0.715 nan 8.360 nan 0.000 0.442 122 T N -2.689 111.841 114.554 -0.041 0.000 2.762 122 T HA 0.565 4.878 4.350 -0.062 0.000 0.272 122 T C 0.863 175.527 174.700 -0.059 0.000 0.982 122 T CA -0.255 61.820 62.100 -0.042 0.000 1.013 122 T CB 1.174 70.010 68.868 -0.053 0.000 1.309 122 T HN 0.374 nan 8.240 nan 0.000 0.572 123 A N 0.516 123.307 122.820 -0.049 0.000 1.898 123 A HA 0.210 4.493 4.320 -0.062 0.000 0.216 123 A C 1.425 178.969 177.584 -0.066 0.000 1.181 123 A CA 0.970 52.979 52.037 -0.047 0.000 0.620 123 A CB -1.378 17.601 19.000 -0.036 0.000 0.819 123 A HN 0.852 nan 8.150 nan 0.000 0.442 124 T N 2.816 117.322 114.554 -0.080 0.000 2.834 124 T HA 0.394 4.706 4.350 -0.062 0.000 0.298 124 T C -2.529 172.081 174.700 -0.151 0.000 0.966 124 T CA -0.724 61.318 62.100 -0.097 0.000 1.141 124 T CB 0.778 69.593 68.868 -0.089 0.000 0.905 124 T HN 0.128 nan 8.240 nan 0.000 0.535 125 P HA 0.140 nan 4.420 nan 0.000 0.268 125 P C 0.297 177.471 177.300 -0.211 0.000 1.205 125 P CA 0.152 63.160 63.100 -0.154 0.000 0.771 125 P CB 0.276 31.923 31.700 -0.089 0.000 0.858 126 D N -0.865 119.353 120.400 -0.303 0.000 3.077 126 D HA -0.126 4.477 4.640 -0.062 0.000 0.217 126 D C -0.511 175.516 176.300 -0.454 0.000 1.162 126 D CA 1.434 55.257 54.000 -0.295 0.000 0.943 126 D CB -1.800 38.948 40.800 -0.086 0.000 1.122 126 D HN 0.345 nan 8.370 nan 0.000 0.413 127 T N 0.506 114.670 114.554 -0.649 0.000 2.792 127 T HA 0.617 4.930 4.350 -0.062 0.000 0.280 127 T C -0.127 174.205 174.700 -0.613 0.000 0.990 127 T CA -0.432 61.409 62.100 -0.432 0.000 0.960 127 T CB 0.889 69.644 68.868 -0.189 0.000 0.939 127 T HN -0.089 nan 8.240 nan 0.000 0.439 128 F N 1.269 121.251 119.950 0.054 0.000 2.540 128 F HA 0.446 4.935 4.527 -0.063 0.000 0.317 128 F C 0.501 176.344 175.800 0.071 0.000 1.104 128 F CA -1.140 56.892 58.000 0.052 0.000 0.913 128 F CB 1.663 40.669 39.000 0.010 0.000 1.170 128 F HN 0.433 nan 8.300 nan 0.000 0.450 129 E N 2.701 123.077 120.200 0.295 0.000 2.200 129 E HA 0.586 4.899 4.350 -0.062 0.000 0.283 129 E C -1.581 175.235 176.600 0.359 0.000 1.015 129 E CA -0.420 56.164 56.400 0.306 0.000 0.819 129 E CB 1.248 31.134 29.700 0.310 0.000 1.081 129 E HN 0.495 nan 8.360 nan 0.000 0.397 130 V N 5.211 125.272 119.914 0.245 0.000 2.638 130 V HA 0.324 4.406 4.120 -0.062 0.000 0.306 130 V C -0.196 175.832 176.094 -0.109 0.000 1.052 130 V CA -0.998 61.367 62.300 0.107 0.000 0.885 130 V CB 1.792 33.703 31.823 0.147 0.000 0.999 130 V HN 0.706 nan 8.190 nan 0.000 0.424 131 N N 2.333 120.764 118.700 -0.448 0.000 2.361 131 N HA 0.732 5.434 4.740 -0.062 0.000 0.302 131 N C -0.818 174.535 175.510 -0.262 0.000 1.074 131 N CA -0.058 52.640 53.050 -0.587 0.000 0.850 131 N CB 2.022 39.685 38.487 -1.373 0.000 1.228 131 N HN 0.902 nan 8.380 nan 0.000 0.491 132 S N 1.017 116.613 115.700 -0.174 0.000 2.565 132 S HA 0.737 5.169 4.470 -0.062 0.000 0.269 132 S C -1.224 173.348 174.600 -0.046 0.000 1.153 132 S CA -0.974 57.159 58.200 -0.111 0.000 0.835 132 S CB 1.364 64.448 63.200 -0.193 0.000 1.122 132 S HN 0.661 nan 8.310 nan 0.000 0.462 133 A N 1.121 123.930 122.820 -0.018 0.000 2.320 133 A HA 0.946 5.229 4.320 -0.062 0.000 0.334 133 A C -0.647 176.987 177.584 0.085 0.000 1.147 133 A CA -0.896 51.127 52.037 -0.023 0.000 0.820 133 A CB 0.416 19.380 19.000 -0.060 0.000 1.218 133 A HN 1.623 nan 8.150 nan 0.000 0.482 134 F N -0.662 119.290 119.950 0.002 0.000 2.613 134 F HA 0.839 5.320 4.527 -0.077 0.000 0.314 134 F C -1.184 174.649 175.800 0.055 0.000 1.075 134 F CA -1.357 56.663 58.000 0.033 0.000 0.945 134 F CB 1.274 40.309 39.000 0.058 0.000 1.310 134 F HN 0.349 nan 8.300 nan 0.000 0.467 135 I N 3.243 123.961 120.570 0.247 0.000 2.436 135 I HA 0.404 4.537 4.170 -0.062 0.000 0.289 135 I C -1.296 175.016 176.117 0.325 0.000 1.010 135 I CA -0.798 60.638 61.300 0.226 0.000 1.098 135 I CB 2.051 40.117 38.000 0.109 0.000 1.266 135 I HN 0.656 nan 8.210 nan 0.000 0.434 136 L N 7.328 128.787 121.223 0.394 0.000 2.280 136 L HA 0.425 4.728 4.340 -0.062 0.000 0.287 136 L C -1.371 175.630 176.870 0.218 0.000 1.023 136 L CA -0.627 54.298 54.840 0.141 0.000 0.819 136 L CB 1.081 43.100 42.059 -0.068 0.000 1.212 136 L HN 0.510 nan 8.230 nan 0.000 0.420 137 Y N 5.916 126.215 120.300 -0.001 0.000 2.335 137 Y HA 0.469 4.991 4.550 -0.048 0.000 0.339 137 Y C -0.554 175.338 175.900 -0.012 0.000 0.987 137 Y CA -0.511 57.589 58.100 0.000 0.000 1.140 137 Y CB 0.648 39.096 38.460 -0.020 0.000 1.173 137 Y HN 0.478 nan 8.280 nan 0.000 0.486 138 R N 6.738 127.048 120.500 -0.316 0.000 2.409 138 R HA 0.277 4.580 4.340 -0.062 0.000 0.313 138 R C -1.663 174.439 176.300 -0.331 0.000 0.953 138 R CA -0.349 55.643 56.100 -0.181 0.000 0.849 138 R CB 1.053 31.355 30.300 0.002 0.000 1.171 138 R HN 0.936 nan 8.270 nan 0.000 0.458 139 N N 3.690 122.296 118.700 -0.157 0.000 2.372 139 N HA 0.339 5.042 4.740 -0.062 0.000 0.291 139 N C -1.233 174.256 175.510 -0.035 0.000 1.024 139 N CA -0.386 52.607 53.050 -0.096 0.000 0.873 139 N CB 1.810 40.339 38.487 0.070 0.000 1.206 139 N HN 0.626 nan 8.380 nan 0.000 0.486 140 R N 4.711 125.190 120.500 -0.036 0.000 2.604 140 R HA 0.437 4.739 4.340 -0.062 0.000 0.281 140 R C 0.135 176.432 176.300 -0.006 0.000 1.020 140 R CA -0.362 55.731 56.100 -0.013 0.000 0.899 140 R CB 0.987 31.279 30.300 -0.014 0.000 1.205 140 R HN 0.686 nan 8.270 nan 0.000 0.450 141 L N 0.681 121.908 121.223 0.006 0.000 6.889 141 L HA -0.427 3.875 4.340 -0.062 0.000 0.053 141 L C 1.254 178.127 176.870 0.005 0.000 1.907 141 L CA 1.520 56.365 54.840 0.008 0.000 1.578 141 L CB -0.971 41.092 42.059 0.006 0.000 2.819 141 L HN 0.840 nan 8.230 nan 0.000 1.095 142 E N -0.411 119.789 120.200 0.001 0.000 2.021 142 E HA -0.031 4.282 4.350 -0.062 0.000 0.189 142 E C 1.452 178.052 176.600 -0.001 0.000 0.980 142 E CA 1.303 57.703 56.400 0.000 0.000 0.803 142 E CB 0.125 29.823 29.700 -0.003 0.000 0.766 142 E HN 0.329 nan 8.360 nan 0.000 0.449 143 R N 0.055 120.550 120.500 -0.008 0.000 2.538 143 R HA 0.148 4.450 4.340 -0.062 0.000 0.372 143 R C -0.114 176.170 176.300 -0.027 0.000 0.950 143 R CA -0.056 56.037 56.100 -0.012 0.000 1.168 143 R CB 0.946 31.239 30.300 -0.013 0.000 1.542 143 R HN 0.117 nan 8.270 nan 0.000 0.536 144 Q N 1.588 121.367 119.800 -0.036 0.000 2.267 144 Q HA 0.321 4.623 4.340 -0.062 0.000 0.255 144 Q C -1.167 174.770 176.000 -0.105 0.000 0.923 144 Q CA 0.007 55.773 55.803 -0.061 0.000 0.925 144 Q CB 1.383 30.091 28.738 -0.050 0.000 1.195 144 Q HN -0.135 nan 8.270 nan 0.000 0.417 145 V N 4.811 124.634 119.914 -0.152 0.000 2.577 145 V HA 0.363 4.446 4.120 -0.062 0.000 0.303 145 V C -1.084 174.824 176.094 -0.310 0.000 1.042 145 V CA -0.789 61.342 62.300 -0.282 0.000 0.872 145 V CB 2.068 33.744 31.823 -0.245 0.000 0.998 145 V HN 0.839 nan 8.190 nan 0.000 0.423 146 D N 5.412 125.573 120.400 -0.399 0.000 2.593 146 D HA 0.552 5.154 4.640 -0.062 0.000 0.251 146 D C -0.727 175.191 176.300 -0.636 0.000 1.140 146 D CA -0.138 53.570 54.000 -0.486 0.000 0.855 146 D CB 2.922 43.505 40.800 -0.363 0.000 1.267 146 D HN 0.318 nan 8.370 nan 0.000 0.532 147 I N 2.194 122.377 120.570 -0.645 0.000 2.378 147 I HA 0.376 4.508 4.170 -0.062 0.000 0.291 147 I C -0.692 175.120 176.117 -0.508 0.000 0.992 147 I CA -0.686 60.369 61.300 -0.409 0.000 1.154 147 I CB 0.929 38.828 38.000 -0.169 0.000 1.315 147 I HN 0.116 nan 8.210 nan 0.000 0.448 148 F N 4.548 124.537 119.950 0.065 0.000 2.532 148 F HA 0.790 5.289 4.527 -0.047 0.000 0.321 148 F C 0.289 176.152 175.800 0.105 0.000 1.089 148 F CA -0.652 57.433 58.000 0.143 0.000 0.926 148 F CB 1.871 41.093 39.000 0.370 0.000 1.168 148 F HN 0.390 nan 8.300 nan 0.000 0.459 149 A N 1.282 124.174 122.820 0.120 0.000 2.384 149 A HA 1.008 5.291 4.320 -0.062 0.000 0.312 149 A C -0.258 177.042 177.584 -0.474 0.000 1.113 149 A CA -0.157 51.756 52.037 -0.208 0.000 0.779 149 A CB 1.648 20.556 19.000 -0.154 0.000 1.307 149 A HN 1.187 nan 8.150 nan 0.000 0.436 150 G N -0.218 107.949 108.800 -1.054 0.000 2.348 150 G HA2 0.542 4.465 3.960 -0.062 0.000 0.296 150 G HA3 0.542 4.465 3.960 -0.062 0.000 0.296 150 G C -1.470 173.004 174.900 -0.710 0.000 1.258 150 G CA -0.012 44.632 45.100 -0.760 0.000 0.868 150 G HN 1.192 nan 8.290 nan 0.000 0.488 151 E N -0.771 119.291 120.200 -0.229 0.000 2.369 151 E HA 0.770 5.082 4.350 -0.062 0.000 0.270 151 E C -0.939 175.746 176.600 0.141 0.000 0.909 151 E CA -1.094 55.293 56.400 -0.022 0.000 0.775 151 E CB 2.477 32.145 29.700 -0.054 0.000 1.270 151 E HN 0.459 nan 8.360 nan 0.000 0.445 152 R N 1.098 121.670 120.500 0.121 0.000 2.514 152 R HA 0.492 4.795 4.340 -0.062 0.000 0.301 152 R C -0.541 175.755 176.300 -0.007 0.000 0.962 152 R CA -0.917 55.214 56.100 0.050 0.000 0.882 152 R CB 1.861 32.178 30.300 0.027 0.000 1.143 152 R HN 0.435 nan 8.270 nan 0.000 0.452 153 R N 1.767 122.280 120.500 0.023 0.000 2.371 153 R HA 0.274 4.576 4.340 -0.062 0.000 0.312 153 R C -1.171 175.210 176.300 0.136 0.000 0.980 153 R CA -0.673 55.474 56.100 0.078 0.000 0.867 153 R CB 1.250 31.643 30.300 0.155 0.000 1.163 153 R HN 0.477 nan 8.270 nan 0.000 0.492 154 D N 1.375 121.873 120.400 0.163 0.000 2.272 154 D HA 0.355 4.958 4.640 -0.062 0.000 0.247 154 D C -0.558 175.859 176.300 0.196 0.000 0.990 154 D CA -0.576 53.544 54.000 0.200 0.000 0.931 154 D CB 2.456 43.423 40.800 0.277 0.000 1.195 154 D HN 0.033 nan 8.370 nan 0.000 0.477 155 V N 2.145 122.165 119.914 0.176 0.000 2.350 155 V HA 0.380 4.462 4.120 -0.062 0.000 0.285 155 V C -0.139 176.028 176.094 0.121 0.000 1.014 155 V CA -0.635 61.754 62.300 0.149 0.000 0.831 155 V CB 1.002 32.903 31.823 0.130 0.000 1.000 155 V HN 0.288 nan 8.190 nan 0.000 0.433 156 L N 5.381 126.671 121.223 0.111 0.000 2.334 156 L HA 0.710 5.013 4.340 -0.062 0.000 0.273 156 L C -0.032 176.937 176.870 0.165 0.000 1.013 156 L CA -0.760 54.120 54.840 0.067 0.000 0.816 156 L CB 2.131 44.107 42.059 -0.138 0.000 1.278 156 L HN 0.511 nan 8.230 nan 0.000 0.431 157 R N 1.508 122.096 120.500 0.147 0.000 2.599 157 R HA 0.465 4.767 4.340 -0.062 0.000 0.295 157 R C -0.776 175.594 176.300 0.117 0.000 0.963 157 R CA -0.993 55.179 56.100 0.120 0.000 0.883 157 R CB 2.138 32.446 30.300 0.014 0.000 1.171 157 R HN 0.494 nan 8.270 nan 0.000 0.450 158 R N 1.221 121.739 120.500 0.031 0.000 2.585 158 R HA 0.195 4.497 4.340 -0.062 0.000 0.275 158 R C -0.492 175.662 176.300 -0.242 0.000 1.018 158 R CA 0.411 56.315 56.100 -0.326 0.000 1.072 158 R CB 0.640 30.797 30.300 -0.239 0.000 0.953 158 R HN 0.603 nan 8.270 nan 0.000 0.419 159 A N 2.076 124.708 122.820 -0.313 0.000 2.486 159 A HA 0.149 4.432 4.320 -0.062 0.000 0.300 159 A C -0.774 176.710 177.584 -0.165 0.000 1.048 159 A CA -0.738 51.194 52.037 -0.176 0.000 0.696 159 A CB 1.646 20.576 19.000 -0.117 0.000 1.278 159 A HN 0.669 nan 8.150 nan 0.000 0.405 160 D N 1.732 122.065 120.400 -0.111 0.000 2.845 160 D HA 0.142 4.744 4.640 -0.062 0.000 0.235 160 D C -0.147 176.118 176.300 -0.058 0.000 1.158 160 D CA 0.150 54.098 54.000 -0.086 0.000 0.990 160 D CB -0.329 40.429 40.800 -0.069 0.000 1.094 160 D HN 0.619 nan 8.370 nan 0.000 0.486 161 N N -0.611 118.058 118.700 -0.051 0.000 3.100 161 N HA 0.181 4.884 4.740 -0.062 0.000 0.344 161 N C 0.738 176.248 175.510 0.001 0.000 1.413 161 N CA -0.624 52.416 53.050 -0.017 0.000 0.752 161 N CB 0.066 38.553 38.487 -0.001 0.000 1.519 161 N HN -0.278 nan 8.380 nan 0.000 0.620 162 N N -0.981 117.733 118.700 0.023 0.000 2.396 162 N HA 0.025 4.728 4.740 -0.062 0.000 0.180 162 N C 0.762 176.311 175.510 0.064 0.000 1.028 162 N CA 0.717 53.786 53.050 0.032 0.000 0.893 162 N CB -0.141 38.362 38.487 0.027 0.000 0.967 162 N HN 0.415 nan 8.380 nan 0.000 0.440 163 L N -1.274 120.020 121.223 0.119 0.000 2.515 163 L HA 0.314 4.616 4.340 -0.062 0.000 0.223 163 L C 1.660 178.720 176.870 0.318 0.000 1.079 163 L CA 0.691 55.671 54.840 0.233 0.000 0.857 163 L CB 0.193 42.436 42.059 0.308 0.000 1.050 163 L HN 0.248 nan 8.230 nan 0.000 0.476 164 G N -1.517 107.363 108.800 0.132 0.000 2.307 164 G HA2 -0.217 3.705 3.960 -0.062 0.000 0.210 164 G HA3 -0.217 3.705 3.960 -0.062 0.000 0.210 164 G C 0.179 174.758 174.900 -0.535 0.000 1.005 164 G CA -0.322 44.705 45.100 -0.123 0.000 0.634 164 G HN 0.078 nan 8.290 nan 0.000 0.496 165 F N 1.058 120.862 119.950 -0.243 0.000 2.626 165 F HA 0.708 5.198 4.527 -0.061 0.000 0.311 165 F C 0.334 175.931 175.800 -0.338 0.000 1.088 165 F CA -0.297 57.405 58.000 -0.497 0.000 0.949 165 F CB 2.188 40.521 39.000 -1.112 0.000 1.322 165 F HN 0.359 nan 8.300 nan 0.000 0.461 166 S N 0.879 116.544 115.700 -0.058 0.000 2.568 166 S HA 0.806 5.238 4.470 -0.062 0.000 0.302 166 S C -0.944 173.659 174.600 0.006 0.000 1.082 166 S CA -0.757 57.438 58.200 -0.007 0.000 1.009 166 S CB 1.504 64.686 63.200 -0.031 0.000 1.069 166 S HN 0.500 nan 8.310 nan 0.000 0.500 167 I N 2.484 123.087 120.570 0.054 0.000 2.301 167 I HA 0.378 4.510 4.170 -0.062 0.000 0.292 167 I C 1.112 177.275 176.117 0.077 0.000 1.046 167 I CA -0.593 60.767 61.300 0.100 0.000 1.282 167 I CB 1.224 39.321 38.000 0.162 0.000 1.409 167 I HN 0.954 nan 8.210 nan 0.000 0.484 168 A N 6.818 129.692 122.820 0.090 0.000 1.956 168 A HA 0.225 4.508 4.320 -0.062 0.000 0.212 168 A C 0.820 178.485 177.584 0.136 0.000 1.188 168 A CA 0.837 52.927 52.037 0.088 0.000 0.675 168 A CB 0.316 19.357 19.000 0.068 0.000 0.845 168 A HN 0.616 nan 8.150 nan 0.000 0.455 169 K N -0.861 119.636 120.400 0.162 0.000 2.542 169 K HA 0.488 4.770 4.320 -0.062 0.000 0.259 169 K C -1.390 175.324 176.600 0.190 0.000 0.932 169 K CA -0.557 55.847 56.287 0.196 0.000 0.820 169 K CB 2.606 35.223 32.500 0.196 0.000 1.345 169 K HN 0.263 nan 8.250 nan 0.000 0.432 170 R N 1.283 121.883 120.500 0.165 0.000 2.514 170 R HA 0.343 4.646 4.340 -0.062 0.000 0.296 170 R C -1.428 174.858 176.300 -0.024 0.000 1.012 170 R CA -0.241 55.906 56.100 0.079 0.000 0.897 170 R CB 1.846 32.187 30.300 0.067 0.000 1.184 170 R HN 0.545 nan 8.270 nan 0.000 0.440 171 T N 5.884 120.449 114.554 0.018 0.000 2.786 171 T HA 0.455 4.767 4.350 -0.062 0.000 0.283 171 T C -0.370 174.249 174.700 -0.134 0.000 0.992 171 T CA -0.413 61.680 62.100 -0.011 0.000 0.954 171 T CB 0.734 69.692 68.868 0.150 0.000 0.934 171 T HN 0.398 nan 8.240 nan 0.000 0.440 172 I N 3.970 124.395 120.570 -0.241 0.000 2.339 172 I HA 0.366 4.499 4.170 -0.062 0.000 0.290 172 I C -0.347 175.634 176.117 -0.227 0.000 0.994 172 I CA -0.455 60.724 61.300 -0.202 0.000 1.191 172 I CB 1.106 38.924 38.000 -0.303 0.000 1.343 172 I HN 0.390 nan 8.210 nan 0.000 0.458 173 L N 7.083 128.212 121.223 -0.156 0.000 2.283 173 L HA 0.451 4.754 4.340 -0.062 0.000 0.281 173 L C -0.579 176.269 176.870 -0.037 0.000 1.033 173 L CA -0.597 54.162 54.840 -0.135 0.000 0.848 173 L CB 0.932 42.857 42.059 -0.224 0.000 1.226 173 L HN 0.424 nan 8.230 nan 0.000 0.429 174 L N 3.167 124.375 121.223 -0.024 0.000 2.305 174 L HA 0.277 4.580 4.340 -0.062 0.000 0.281 174 L C 0.158 177.021 176.870 -0.012 0.000 1.085 174 L CA 0.159 54.984 54.840 -0.024 0.000 0.813 174 L CB 0.864 42.884 42.059 -0.066 0.000 1.157 174 L HN 0.405 nan 8.230 nan 0.000 0.436 175 D N 6.216 126.594 120.400 -0.037 0.000 2.551 175 D HA 0.437 5.040 4.640 -0.062 0.000 0.223 175 D C -0.404 175.885 176.300 -0.018 0.000 1.144 175 D CA 0.335 54.314 54.000 -0.034 0.000 1.025 175 D CB 0.318 41.083 40.800 -0.059 0.000 1.085 175 D HN 0.584 nan 8.370 nan 0.000 0.506 176 A N 0.436 123.247 122.820 -0.014 0.000 2.594 176 A HA 0.508 4.791 4.320 -0.062 0.000 0.296 176 A C 0.552 178.133 177.584 -0.006 0.000 1.061 176 A CA -0.563 51.470 52.037 -0.006 0.000 0.689 176 A CB 1.234 20.242 19.000 0.013 0.000 1.280 176 A HN 0.221 nan 8.150 nan 0.000 0.406 177 S N 0.286 115.982 115.700 -0.007 0.000 2.696 177 S HA 0.255 4.688 4.470 -0.062 0.000 0.172 177 S C 0.747 175.369 174.600 0.037 0.000 0.767 177 S CA 0.883 59.085 58.200 0.003 0.000 0.856 177 S CB -0.678 62.510 63.200 -0.020 0.000 0.782 177 S HN 0.862 nan 8.310 nan 0.000 0.582 178 T N 4.158 118.722 114.554 0.017 0.000 2.902 178 T HA 0.336 4.649 4.350 -0.062 0.000 0.301 178 T C -0.484 174.223 174.700 0.011 0.000 1.012 178 T CA -0.175 61.938 62.100 0.021 0.000 1.151 178 T CB -0.019 68.851 68.868 0.003 0.000 0.946 178 T HN 0.115 nan 8.240 nan 0.000 0.542 179 L N 4.575 125.807 121.223 0.015 0.000 2.361 179 L HA 0.199 4.502 4.340 -0.062 0.000 0.278 179 L C 1.300 178.166 176.870 -0.006 0.000 1.113 179 L CA 0.118 54.958 54.840 0.001 0.000 0.849 179 L CB 0.292 42.341 42.059 -0.018 0.000 1.155 179 L HN 0.685 nan 8.230 nan 0.000 0.452 180 L N 0.978 122.180 121.223 -0.036 0.000 2.418 180 L HA 0.044 4.346 4.340 -0.062 0.000 0.218 180 L C 1.306 178.130 176.870 -0.077 0.000 1.125 180 L CA 0.229 55.026 54.840 -0.072 0.000 0.835 180 L CB -0.234 41.755 42.059 -0.116 0.000 0.953 180 L HN 0.625 nan 8.230 nan 0.000 0.454 181 S N 0.883 116.557 115.700 -0.044 0.000 2.592 181 S HA 0.045 4.477 4.470 -0.062 0.000 0.271 181 S C 1.380 175.997 174.600 0.028 0.000 1.326 181 S CA -0.610 57.596 58.200 0.010 0.000 1.024 181 S CB 0.720 64.046 63.200 0.209 0.000 0.921 181 S HN 0.402 nan 8.310 nan 0.000 0.527 182 N N 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