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 2xr8_1_F 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 0.000 175.794 175.800 -0.010 0.000 0.967 9 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 9 F CB 0.000 38.839 39.000 -0.269 0.000 1.145 10 K N 0.402 120.905 120.400 0.172 0.000 2.985 10 K HA -0.124 4.168 4.320 -0.046 0.000 0.599 10 K C -0.127 176.557 176.600 0.139 0.000 2.574 10 K CA 1.042 57.396 56.287 0.111 0.000 1.987 10 K CB -0.659 31.862 32.500 0.034 0.000 2.747 10 K HN 0.132 nan 8.250 nan 0.000 0.148 11 T N 2.561 117.174 114.554 0.098 0.000 2.905 11 T HA 0.057 4.379 4.350 -0.046 0.000 0.299 11 T C 0.186 174.948 174.700 0.102 0.000 1.024 11 T CA 0.072 62.247 62.100 0.124 0.000 1.151 11 T CB -0.127 68.776 68.868 0.058 0.000 0.987 11 T HN 0.323 nan 8.240 nan 0.000 0.535 12 F N 3.048 123.050 119.950 0.087 0.000 2.623 12 F HA 0.021 4.521 4.527 -0.045 0.000 0.383 12 F C 0.924 176.693 175.800 -0.052 0.000 1.077 12 F CA -0.325 57.728 58.000 0.088 0.000 1.268 12 F CB 0.196 39.311 39.000 0.191 0.000 1.053 12 F HN 0.572 nan 8.300 nan 0.000 0.571 13 E N 7.572 127.293 120.200 -0.798 0.000 1.802 13 E HA 0.034 4.356 4.350 -0.046 0.000 0.265 13 E C -0.931 175.200 176.600 -0.782 0.000 1.168 13 E CA -0.381 55.562 56.400 -0.762 0.000 1.033 13 E CB -0.043 29.349 29.700 -0.512 0.000 1.095 13 E HN 0.538 nan 8.360 nan 0.000 0.436 14 W N 3.643 124.764 121.300 -0.298 0.000 2.137 14 W HA 0.289 4.921 4.660 -0.047 0.000 0.344 14 W C -2.264 174.235 176.519 -0.033 0.000 1.286 14 W CA -2.348 54.980 57.345 -0.029 0.000 1.240 14 W CB -0.477 29.093 29.460 0.185 0.000 1.141 14 W HN 0.164 nan 8.180 nan 0.000 0.579 15 P HA 0.089 nan 4.420 nan 0.000 0.278 15 P C 0.677 178.151 177.300 0.290 0.000 1.238 15 P CA -0.037 63.179 63.100 0.195 0.000 0.794 15 P CB 1.621 33.414 31.700 0.155 0.000 0.955 16 S N 1.700 117.516 115.700 0.192 0.000 2.368 16 S HA -0.174 4.268 4.470 -0.046 0.000 0.225 16 S C 0.981 175.663 174.600 0.137 0.000 1.030 16 S CA 0.908 59.218 58.200 0.183 0.000 0.999 16 S CB -0.639 62.629 63.200 0.113 0.000 0.844 16 S HN 0.461 nan 8.310 nan 0.000 0.459 17 K N 3.055 123.519 120.400 0.107 0.000 2.292 17 K HA 0.551 4.843 4.320 -0.046 0.000 0.290 17 K C -0.207 176.451 176.600 0.097 0.000 1.083 17 K CA 0.020 56.358 56.287 0.085 0.000 0.918 17 K CB 0.170 32.711 32.500 0.068 0.000 1.089 17 K HN 0.365 nan 8.250 nan 0.000 0.473 18 A N 3.644 126.512 122.820 0.080 0.000 2.407 18 A HA 0.542 4.834 4.320 -0.046 0.000 0.248 18 A C -0.017 177.601 177.584 0.056 0.000 1.082 18 A CA -0.125 51.955 52.037 0.072 0.000 0.785 18 A CB 0.183 19.204 19.000 0.036 0.000 1.020 18 A HN 0.931 nan 8.150 nan 0.000 0.489 19 A N 1.674 124.526 122.820 0.052 0.000 2.511 19 A HA 0.491 4.784 4.320 -0.046 0.000 0.242 19 A C 1.065 178.650 177.584 0.001 0.000 1.069 19 A CA 0.300 52.351 52.037 0.023 0.000 0.763 19 A CB -0.487 18.505 19.000 -0.013 0.000 1.001 19 A HN 1.838 nan 8.150 nan 0.000 0.498 20 G N 0.456 109.256 108.800 0.000 0.000 2.630 20 G HA2 0.304 4.236 3.960 -0.046 0.000 0.236 20 G HA3 0.304 4.236 3.960 -0.046 0.000 0.236 20 G C 0.904 175.793 174.900 -0.018 0.000 1.248 20 G CA -0.315 44.783 45.100 -0.002 0.000 0.844 20 G HN 0.767 nan 8.290 nan 0.000 0.588 21 L N 0.355 121.572 121.223 -0.010 0.000 2.131 21 L HA -0.113 4.199 4.340 -0.046 0.000 0.210 21 L C 2.764 179.623 176.870 -0.018 0.000 1.092 21 L CA 1.385 56.218 54.840 -0.012 0.000 0.759 21 L CB -0.417 41.641 42.059 -0.002 0.000 0.903 21 L HN 0.518 nan 8.230 nan 0.000 0.435 22 E N 0.334 120.525 120.200 -0.015 0.000 2.077 22 E HA -0.224 4.098 4.350 -0.046 0.000 0.193 22 E C 1.972 178.551 176.600 -0.035 0.000 0.989 22 E CA 1.016 57.407 56.400 -0.014 0.000 0.800 22 E CB -0.352 29.346 29.700 -0.004 0.000 0.746 22 E HN 0.225 nan 8.360 nan 0.000 0.452 23 L N 0.622 121.806 121.223 -0.066 0.000 2.072 23 L HA -0.126 4.187 4.340 -0.046 0.000 0.205 23 L C 2.279 179.042 176.870 -0.178 0.000 1.079 23 L CA 1.702 56.455 54.840 -0.146 0.000 0.752 23 L CB -0.623 41.309 42.059 -0.212 0.000 0.906 23 L HN 0.040 nan 8.230 nan 0.000 0.436 24 Q N 0.129 119.855 119.800 -0.125 0.000 2.077 24 Q HA -0.282 4.030 4.340 -0.046 0.000 0.206 24 Q C 2.170 178.106 176.000 -0.107 0.000 0.989 24 Q CA 2.425 58.162 55.803 -0.111 0.000 0.853 24 Q CB -0.662 28.041 28.738 -0.058 0.000 0.907 24 Q HN 0.689 nan 8.270 nan 0.000 0.418 25 N N -0.421 118.239 118.700 -0.066 0.000 2.120 25 N HA -0.194 4.518 4.740 -0.046 0.000 0.188 25 N C 1.485 176.957 175.510 -0.062 0.000 1.024 25 N CA 1.433 54.457 53.050 -0.043 0.000 0.852 25 N CB -0.028 38.456 38.487 -0.004 0.000 1.003 25 N HN 0.418 nan 8.380 nan 0.000 0.424 26 E N 0.136 120.306 120.200 -0.050 0.000 2.077 26 E HA -0.123 4.199 4.350 -0.046 0.000 0.193 26 E C 2.085 178.627 176.600 -0.095 0.000 0.989 26 E CA 0.730 57.144 56.400 0.023 0.000 0.800 26 E CB 0.128 29.904 29.700 0.126 0.000 0.746 26 E HN 0.411 nan 8.360 nan 0.000 0.452 27 I N 1.211 121.588 120.570 -0.322 0.000 2.233 27 I HA -0.194 3.948 4.170 -0.046 0.000 0.243 27 I C 2.156 177.995 176.117 -0.463 0.000 1.093 27 I CA 1.304 62.251 61.300 -0.588 0.000 1.380 27 I CB -1.034 36.620 38.000 -0.576 0.000 1.067 27 I HN 0.137 nan 8.210 nan 0.000 0.413 28 E N 0.467 120.459 120.200 -0.347 0.000 2.070 28 E HA -0.257 4.065 4.350 -0.046 0.000 0.197 28 E C 2.209 178.279 176.600 -0.884 0.000 1.004 28 E CA 1.188 57.277 56.400 -0.518 0.000 0.805 28 E CB -0.060 29.428 29.700 -0.354 0.000 0.744 28 E HN 0.438 nan 8.360 nan 0.000 0.451 29 Q N -0.059 119.480 119.800 -0.434 0.000 2.096 29 Q HA -0.188 4.124 4.340 -0.046 0.000 0.204 29 Q C 2.074 178.027 176.000 -0.078 0.000 0.982 29 Q CA 1.160 56.858 55.803 -0.175 0.000 0.850 29 Q CB -0.522 28.231 28.738 0.024 0.000 0.901 29 Q HN 0.324 nan 8.270 nan 0.000 0.422 30 F N 0.496 120.316 119.950 -0.217 0.000 2.095 30 F HA -0.288 4.211 4.527 -0.045 0.000 0.298 30 F C 1.891 177.637 175.800 -0.090 0.000 1.104 30 F CA 1.372 59.280 58.000 -0.154 0.000 1.232 30 F CB -0.409 38.404 39.000 -0.312 0.000 0.987 30 F HN 0.006 nan 8.300 nan 0.000 0.475 31 Y N -0.551 119.605 120.300 -0.240 0.000 2.224 31 Y HA -0.220 4.304 4.550 -0.044 0.000 0.289 31 Y C 2.373 178.223 175.900 -0.084 0.000 1.146 31 Y CA 1.253 59.211 58.100 -0.237 0.000 1.182 31 Y CB -1.429 36.965 38.460 -0.109 0.000 0.983 31 Y HN 0.140 nan 8.280 nan 0.000 0.524 32 Y N -0.361 119.987 120.300 0.081 0.000 2.242 32 Y HA -0.146 4.376 4.550 -0.046 0.000 0.291 32 Y C 2.407 178.296 175.900 -0.019 0.000 1.137 32 Y CA 0.603 58.726 58.100 0.038 0.000 1.181 32 Y CB -0.962 37.526 38.460 0.047 0.000 0.989 32 Y HN 0.050 nan 8.280 nan 0.000 0.527 33 R N 0.106 120.657 120.500 0.085 0.000 2.075 33 R HA -0.165 4.147 4.340 -0.046 0.000 0.232 33 R C 2.194 178.450 176.300 -0.073 0.000 1.126 33 R CA 1.390 57.488 56.100 -0.004 0.000 0.963 33 R CB -0.355 29.930 30.300 -0.024 0.000 0.858 33 R HN 0.426 nan 8.270 nan 0.000 0.435 34 E N 0.756 120.838 120.200 -0.196 0.000 2.106 34 E HA -0.158 4.164 4.350 -0.046 0.000 0.192 34 E C 1.849 178.400 176.600 -0.080 0.000 0.984 34 E CA 1.087 57.398 56.400 -0.148 0.000 0.806 34 E CB 0.034 29.572 29.700 -0.270 0.000 0.750 34 E HN 0.334 nan 8.360 nan 0.000 0.458 35 A N 0.775 123.552 122.820 -0.072 0.000 1.969 35 A HA -0.153 4.139 4.320 -0.046 0.000 0.218 35 A C 2.089 179.640 177.584 -0.056 0.000 1.169 35 A CA 0.921 52.884 52.037 -0.123 0.000 0.635 35 A CB -0.250 18.772 19.000 0.037 0.000 0.810 35 A HN 0.206 nan 8.150 nan 0.000 0.445 36 Q N -0.353 119.453 119.800 0.011 0.000 2.172 36 Q HA -0.010 4.302 4.340 -0.046 0.000 0.200 36 Q C 2.089 178.114 176.000 0.041 0.000 0.964 36 Q CA 0.973 56.813 55.803 0.062 0.000 0.855 36 Q CB -0.283 28.469 28.738 0.023 0.000 0.918 36 Q HN 0.743 nan 8.270 nan 0.000 0.444 37 L N -0.215 120.996 121.223 -0.021 0.000 2.056 37 L HA -0.149 4.164 4.340 -0.046 0.000 0.207 37 L C 2.356 179.128 176.870 -0.164 0.000 1.078 37 L CA 0.782 55.598 54.840 -0.039 0.000 0.749 37 L CB -0.403 41.681 42.059 0.042 0.000 0.901 37 L HN 0.167 nan 8.230 nan 0.000 0.433 38 L N -0.578 120.489 121.223 -0.260 0.000 2.072 38 L HA -0.164 4.148 4.340 -0.046 0.000 0.205 38 L C 2.044 178.752 176.870 -0.269 0.000 1.079 38 L CA 0.948 55.534 54.840 -0.424 0.000 0.752 38 L CB -0.476 41.187 42.059 -0.661 0.000 0.906 38 L HN 0.252 nan 8.230 nan 0.000 0.436 39 D N -1.279 119.042 120.400 -0.131 0.000 2.312 39 D HA -0.119 4.494 4.640 -0.046 0.000 0.211 39 D C 1.493 177.639 176.300 -0.257 0.000 0.964 39 D CA 1.079 55.022 54.000 -0.095 0.000 0.877 39 D CB 0.012 40.804 40.800 -0.013 0.000 0.924 39 D HN 0.426 nan 8.370 nan 0.000 0.515 40 H N -0.095 118.891 119.070 -0.141 0.000 2.528 40 H HA 0.276 4.806 4.556 -0.044 0.000 0.282 40 H C 0.124 175.329 175.328 -0.204 0.000 1.097 40 H CA -0.109 55.862 56.048 -0.127 0.000 1.121 40 H CB 0.625 30.335 29.762 -0.087 0.000 1.590 40 H HN -0.001 nan 8.280 nan 0.000 0.553 41 R N 0.038 120.343 120.500 -0.324 0.000 3.525 41 R HA -0.157 4.155 4.340 -0.046 0.000 0.276 41 R C 0.273 176.248 176.300 -0.542 0.000 1.116 41 R CA 0.494 56.183 56.100 -0.685 0.000 0.745 41 R CB -1.912 28.238 30.300 -0.250 0.000 1.185 41 R HN 0.273 nan 8.270 nan 0.000 0.454 42 A N 0.276 122.876 122.820 -0.367 0.000 3.077 42 A HA 0.239 4.531 4.320 -0.046 0.000 0.255 42 A C 0.800 178.334 177.584 -0.084 0.000 1.728 42 A CA -0.316 51.634 52.037 -0.144 0.000 1.383 42 A CB -0.496 18.475 19.000 -0.048 0.000 1.097 42 A HN 0.468 nan 8.150 nan 0.000 0.634 43 Y N 0.128 120.462 120.300 0.058 0.000 2.242 43 Y HA -0.216 4.305 4.550 -0.048 0.000 0.291 43 Y C 2.133 178.118 175.900 0.142 0.000 1.137 43 Y CA 1.829 59.968 58.100 0.065 0.000 1.181 43 Y CB 0.039 38.496 38.460 -0.005 0.000 0.989 43 Y HN 0.566 nan 8.280 nan 0.000 0.527 44 E N 0.156 120.503 120.200 0.246 0.000 2.107 44 E HA -0.140 4.182 4.350 -0.046 0.000 0.191 44 E C 2.302 179.037 176.600 0.224 0.000 0.982 44 E CA 1.042 57.571 56.400 0.214 0.000 0.809 44 E CB -0.341 29.444 29.700 0.142 0.000 0.756 44 E HN 0.423 nan 8.360 nan 0.000 0.459 45 A N 0.301 123.224 122.820 0.172 0.000 1.930 45 A HA -0.157 4.135 4.320 -0.046 0.000 0.217 45 A C 1.977 179.656 177.584 0.159 0.000 1.175 45 A CA 1.220 53.337 52.037 0.134 0.000 0.627 45 A CB -0.962 18.092 19.000 0.089 0.000 0.815 45 A HN 0.497 nan 8.150 nan 0.000 0.443 46 W N -0.350 120.961 121.300 0.018 0.000 2.354 46 W HA -0.188 4.446 4.660 -0.043 0.000 0.315 46 W C 1.805 178.344 176.519 0.033 0.000 1.206 46 W CA 1.858 59.199 57.345 -0.007 0.000 1.290 46 W CB -0.594 28.828 29.460 -0.062 0.000 1.152 46 W HN 0.339 nan 8.180 nan 0.000 0.489 47 F N 1.529 121.499 119.950 0.032 0.000 2.192 47 F HA -0.203 4.296 4.527 -0.047 0.000 0.301 47 F C 2.170 177.871 175.800 -0.165 0.000 1.079 47 F CA 2.213 60.108 58.000 -0.175 0.000 1.303 47 F CB -0.829 38.168 39.000 -0.004 0.000 1.024 47 F HN -0.051 nan 8.300 nan 0.000 0.494 48 A N 0.088 122.862 122.820 -0.076 0.000 2.125 48 A HA -0.091 4.201 4.320 -0.046 0.000 0.219 48 A C 2.159 179.633 177.584 -0.184 0.000 1.156 48 A CA 1.444 53.418 52.037 -0.104 0.000 0.671 48 A CB -1.025 17.987 19.000 0.019 0.000 0.794 48 A HN 0.509 nan 8.150 nan 0.000 0.459 49 L N -0.527 120.539 121.223 -0.261 0.000 2.313 49 L HA 0.068 4.380 4.340 -0.046 0.000 0.214 49 L C 0.312 177.031 176.870 -0.250 0.000 1.119 49 L CA -0.015 54.703 54.840 -0.203 0.000 0.809 49 L CB -0.467 41.483 42.059 -0.182 0.000 0.933 49 L HN 0.267 nan 8.230 nan 0.000 0.449 50 L N 0.646 121.611 121.223 -0.429 0.000 2.367 50 L HA 0.153 4.466 4.340 -0.046 0.000 0.275 50 L C -0.184 176.585 176.870 -0.167 0.000 1.129 50 L CA -0.371 54.267 54.840 -0.335 0.000 0.839 50 L CB 0.318 42.068 42.059 -0.516 0.000 1.133 50 L HN 0.006 nan 8.230 nan 0.000 0.453 51 D N 2.607 122.958 120.400 -0.082 0.000 2.344 51 D HA 0.072 4.684 4.640 -0.046 0.000 0.244 51 D C 0.946 177.170 176.300 -0.127 0.000 1.134 51 D CA -0.415 53.524 54.000 -0.102 0.000 0.930 51 D CB 1.274 42.035 40.800 -0.066 0.000 1.175 51 D HN 0.329 nan 8.370 nan 0.000 0.437 52 K N 0.765 120.974 120.400 -0.318 0.000 2.211 52 K HA -0.127 4.166 4.320 -0.046 0.000 0.204 52 K C 0.821 177.349 176.600 -0.120 0.000 1.047 52 K CA 0.976 57.003 56.287 -0.434 0.000 0.935 52 K CB -0.063 32.220 32.500 -0.361 0.000 0.728 52 K HN 0.523 nan 8.250 nan 0.000 0.452 53 D N 0.010 120.379 120.400 -0.052 0.000 2.427 53 D HA -0.002 4.611 4.640 -0.046 0.000 0.224 53 D C 0.581 176.926 176.300 0.075 0.000 1.157 53 D CA -0.383 53.624 54.000 0.011 0.000 0.828 53 D CB -0.549 40.245 40.800 -0.010 0.000 0.974 53 D HN 0.096 nan 8.370 nan 0.000 0.498 54 I N 0.872 121.513 120.570 0.118 0.000 2.692 54 I HA 0.009 4.151 4.170 -0.046 0.000 0.284 54 I C -0.358 175.927 176.117 0.280 0.000 1.159 54 I CA -0.033 61.375 61.300 0.181 0.000 1.423 54 I CB 0.568 38.674 38.000 0.176 0.000 1.380 54 I HN 0.079 nan 8.210 nan 0.000 0.580 55 H N 7.168 126.339 119.070 0.169 0.000 2.589 55 H HA 0.226 4.755 4.556 -0.045 0.000 0.335 55 H C -1.871 173.631 175.328 0.290 0.000 1.019 55 H CA -0.791 55.379 56.048 0.204 0.000 1.213 55 H CB 1.239 31.076 29.762 0.126 0.000 1.472 55 H HN 0.638 nan 8.280 nan 0.000 0.508 56 Y N 6.912 127.240 120.300 0.046 0.000 2.587 56 Y HA 0.231 4.752 4.550 -0.048 0.000 0.328 56 Y C -1.784 174.155 175.900 0.065 0.000 0.980 56 Y CA -0.801 57.342 58.100 0.072 0.000 1.272 56 Y CB 0.249 38.798 38.460 0.150 0.000 1.094 56 Y HN 0.487 nan 8.280 nan 0.000 0.503 57 F N 7.096 126.860 119.950 -0.310 0.000 2.532 57 F HA 0.660 5.161 4.527 -0.043 0.000 0.321 57 F C -1.148 174.593 175.800 -0.098 0.000 1.089 57 F CA -1.468 56.411 58.000 -0.202 0.000 0.926 57 F CB 1.714 40.515 39.000 -0.331 0.000 1.168 57 F HN 0.424 nan 8.300 nan 0.000 0.459 58 M N 9.523 128.760 119.600 -0.604 0.000 2.134 58 M HA 0.363 4.815 4.480 -0.046 0.000 0.249 58 M C -3.011 172.932 176.300 -0.595 0.000 0.955 58 M CA -1.681 53.337 55.300 -0.469 0.000 1.037 58 M CB 1.572 34.132 32.600 -0.066 0.000 2.110 58 M HN 0.257 nan 8.290 nan 0.000 0.449 59 P HA 0.263 nan 4.420 nan 0.000 0.276 59 P C -0.894 176.361 177.300 -0.076 0.000 1.252 59 P CA -0.337 62.535 63.100 -0.380 0.000 0.802 59 P CB 0.845 32.547 31.700 0.003 0.000 1.035 60 L N 1.048 122.214 121.223 -0.095 0.000 2.417 60 L HA 0.353 4.665 4.340 -0.046 0.000 0.268 60 L C 1.282 178.118 176.870 -0.057 0.000 1.158 60 L CA -0.144 54.630 54.840 -0.110 0.000 0.819 60 L CB -0.021 41.932 42.059 -0.176 0.000 1.112 60 L HN 0.277 nan 8.230 nan 0.000 0.458 61 R N 0.454 120.902 120.500 -0.087 0.000 2.562 61 R HA 0.580 4.893 4.340 -0.046 0.000 0.298 61 R C -0.722 175.500 176.300 -0.130 0.000 0.961 61 R CA -0.568 55.394 56.100 -0.230 0.000 0.881 61 R CB 2.237 32.355 30.300 -0.304 0.000 1.159 61 R HN 0.765 nan 8.270 nan 0.000 0.450 62 T N -1.123 113.349 114.554 -0.137 0.000 2.916 62 T HA 0.390 4.712 4.350 -0.046 0.000 0.292 62 T C -0.353 174.307 174.700 -0.067 0.000 1.055 62 T CA -1.171 60.885 62.100 -0.073 0.000 1.009 62 T CB 1.433 70.275 68.868 -0.043 0.000 1.118 62 T HN 0.347 nan 8.240 nan 0.000 0.497 63 N N 2.636 121.312 118.700 -0.040 0.000 2.415 63 N HA 0.292 5.004 4.740 -0.046 0.000 0.246 63 N C -0.487 175.013 175.510 -0.017 0.000 1.078 63 N CA -0.526 52.507 53.050 -0.029 0.000 0.942 63 N CB 0.641 39.115 38.487 -0.021 0.000 1.140 63 N HN 0.376 nan 8.380 nan 0.000 0.501 64 R N 1.519 122.012 120.500 -0.013 0.000 2.711 64 R HA 0.450 4.763 4.340 -0.046 0.000 0.284 64 R C 0.588 176.890 176.300 0.004 0.000 0.968 64 R CA -0.818 55.281 56.100 -0.001 0.000 0.924 64 R CB 1.165 31.468 30.300 0.005 0.000 1.162 64 R HN 0.389 nan 8.270 nan 0.000 0.465 65 M N 2.457 122.060 119.600 0.006 0.000 2.252 65 M HA 0.063 4.515 4.480 -0.046 0.000 0.333 65 M C 1.951 178.259 176.300 0.013 0.000 1.111 65 M CA 0.206 55.511 55.300 0.008 0.000 1.140 65 M CB 0.047 32.652 32.600 0.007 0.000 1.538 65 M HN 0.574 nan 8.290 nan 0.000 0.448 66 I N 1.439 122.018 120.570 0.015 0.000 2.181 66 I HA -0.368 3.774 4.170 -0.046 0.000 0.247 66 I C 2.337 178.465 176.117 0.019 0.000 1.081 66 I CA 1.443 62.755 61.300 0.019 0.000 1.340 66 I CB -0.373 37.638 38.000 0.018 0.000 1.036 66 I HN 0.636 nan 8.210 nan 0.000 0.417 67 R N 0.865 121.374 120.500 0.015 0.000 2.152 67 R HA -0.097 4.215 4.340 -0.046 0.000 0.232 67 R C 0.878 177.187 176.300 0.015 0.000 1.117 67 R CA 1.053 57.162 56.100 0.014 0.000 0.981 67 R CB -0.476 29.831 30.300 0.011 0.000 0.870 67 R HN 0.537 nan 8.270 nan 0.000 0.451 68 E N -0.623 119.587 120.200 0.017 0.000 2.651 68 E HA 0.147 4.469 4.350 -0.046 0.000 0.213 68 E C 1.028 177.644 176.600 0.026 0.000 1.028 68 E CA -0.210 56.202 56.400 0.019 0.000 1.183 68 E CB 0.817 30.526 29.700 0.015 0.000 1.188 68 E HN 0.264 nan 8.360 nan 0.000 0.444 69 G N 1.782 110.601 108.800 0.031 0.000 2.534 69 G HA2 -0.238 3.694 3.960 -0.046 0.000 0.217 69 G HA3 -0.238 3.694 3.960 -0.046 0.000 0.217 69 G C 1.390 176.329 174.900 0.066 0.000 1.128 69 G CA 0.294 45.421 45.100 0.046 0.000 0.784 69 G HN 0.273 nan 8.290 nan 0.000 0.542 70 E N 0.647 120.878 120.200 0.051 0.000 2.482 70 E HA 0.016 4.339 4.350 -0.046 0.000 0.196 70 E C 1.571 178.211 176.600 0.066 0.000 1.047 70 E CA 0.194 56.625 56.400 0.053 0.000 0.869 70 E CB -0.259 29.456 29.700 0.025 0.000 0.836 70 E HN 0.464 nan 8.360 nan 0.000 0.520 71 L N 0.779 122.040 121.223 0.064 0.000 2.769 71 L HA 0.216 4.528 4.340 -0.046 0.000 0.240 71 L C 2.174 179.088 176.870 0.073 0.000 1.163 71 L CA -0.093 54.786 54.840 0.065 0.000 0.962 71 L CB 0.102 42.185 42.059 0.040 0.000 1.258 71 L HN 0.027 nan 8.230 nan 0.000 0.513 72 E N 0.531 120.785 120.200 0.090 0.000 2.110 72 E HA -0.151 4.171 4.350 -0.046 0.000 0.193 72 E C -0.193 176.362 176.600 -0.075 0.000 0.988 72 E CA 1.110 57.513 56.400 0.004 0.000 0.804 72 E CB 0.257 29.965 29.700 0.012 0.000 0.745 72 E HN 0.372 nan 8.360 nan 0.000 0.458 73 Y N 0.270 120.643 120.300 0.122 0.000 2.387 73 Y HA 0.168 4.691 4.550 -0.045 0.000 0.336 73 Y C 0.308 176.294 175.900 0.143 0.000 1.067 73 Y CA -0.973 57.230 58.100 0.173 0.000 1.114 73 Y CB 1.750 40.413 38.460 0.338 0.000 1.208 73 Y HN -0.096 nan 8.280 nan 0.000 0.458 74 S N 0.921 116.796 115.700 0.291 0.000 2.576 74 S HA 0.598 5.040 4.470 -0.046 0.000 0.276 74 S C 0.418 175.216 174.600 0.330 0.000 1.339 74 S CA -0.401 57.938 58.200 0.231 0.000 1.039 74 S CB 1.092 64.383 63.200 0.151 0.000 0.902 74 S HN 0.893 nan 8.310 nan 0.000 0.516 75 G N 0.565 109.509 108.800 0.239 0.000 2.531 75 G HA2 0.328 4.260 3.960 -0.046 0.000 0.281 75 G HA3 0.328 4.260 3.960 -0.046 0.000 0.281 75 G C 0.036 175.054 174.900 0.197 0.000 1.382 75 G CA -0.613 44.610 45.100 0.205 0.000 1.045 75 G HN 0.696 nan 8.290 nan 0.000 0.533 76 D N -0.414 120.026 120.400 0.067 0.000 2.269 76 D HA -0.085 4.527 4.640 -0.046 0.000 0.208 76 D C 2.125 178.450 176.300 0.041 0.000 0.963 76 D CA 1.010 55.001 54.000 -0.015 0.000 0.864 76 D CB 0.185 40.941 40.800 -0.072 0.000 0.936 76 D HN 0.656 nan 8.370 nan 0.000 0.505 77 Q N 0.262 120.098 119.800 0.059 0.000 2.188 77 Q HA 0.151 4.463 4.340 -0.046 0.000 0.212 77 Q C -0.458 175.587 176.000 0.076 0.000 0.846 77 Q CA -0.261 55.577 55.803 0.058 0.000 0.989 77 Q CB 0.665 29.424 28.738 0.035 0.000 1.114 77 Q HN -0.060 nan 8.270 nan 0.000 0.488 78 D N 0.859 121.325 120.400 0.109 0.000 2.442 78 D HA 0.390 5.002 4.640 -0.046 0.000 0.254 78 D C 0.080 176.452 176.300 0.119 0.000 1.069 78 D CA -0.698 53.364 54.000 0.104 0.000 1.017 78 D CB 1.287 42.154 40.800 0.112 0.000 1.172 78 D HN 0.073 nan 8.370 nan 0.000 0.561 79 L N 0.215 121.482 121.223 0.072 0.000 2.476 79 L HA 0.444 4.756 4.340 -0.046 0.000 0.264 79 L C 0.492 177.381 176.870 0.032 0.000 1.224 79 L CA 0.062 54.929 54.840 0.045 0.000 0.821 79 L CB 0.456 42.508 42.059 -0.012 0.000 1.101 79 L HN 0.464 nan 8.230 nan 0.000 0.488 80 A N -0.416 122.393 122.820 -0.020 0.000 2.567 80 A HA 0.423 4.715 4.320 -0.046 0.000 0.289 80 A C 0.152 177.583 177.584 -0.255 0.000 1.177 80 A CA -0.589 51.369 52.037 -0.131 0.000 0.694 80 A CB 0.891 19.903 19.000 0.019 0.000 1.292 80 A HN 0.780 nan 8.150 nan 0.000 0.425 81 H N -0.910 118.058 119.070 -0.169 0.000 2.415 81 H HA 0.238 4.768 4.556 -0.043 0.000 0.297 81 H C -0.632 174.374 175.328 -0.537 0.000 1.048 81 H CA 1.425 57.271 56.048 -0.338 0.000 1.365 81 H CB 0.137 29.694 29.762 -0.341 0.000 1.421 81 H HN 0.450 nan 8.280 nan 0.000 0.533 82 F N 0.256 120.263 119.950 0.095 0.000 2.581 82 F HA 0.260 4.758 4.527 -0.048 0.000 0.311 82 F C -0.628 175.300 175.800 0.214 0.000 1.113 82 F CA -0.974 57.130 58.000 0.172 0.000 0.935 82 F CB 2.676 41.832 39.000 0.259 0.000 1.232 82 F HN -0.197 nan 8.300 nan 0.000 0.445 83 D N 3.034 123.738 120.400 0.508 0.000 2.411 83 D HA 0.171 4.783 4.640 -0.046 0.000 0.239 83 D C -1.228 175.343 176.300 0.451 0.000 1.307 83 D CA -0.200 54.118 54.000 0.530 0.000 0.930 83 D CB 0.782 41.901 40.800 0.532 0.000 1.395 83 D HN 0.393 nan 8.370 nan 0.000 0.536 84 E N 1.014 121.488 120.200 0.458 0.000 2.256 84 E HA 0.478 4.800 4.350 -0.046 0.000 0.267 84 E C 0.379 177.214 176.600 0.393 0.000 0.892 84 E CA -0.653 55.986 56.400 0.398 0.000 0.775 84 E CB 1.928 31.843 29.700 0.359 0.000 1.207 84 E HN 0.448 nan 8.360 nan 0.000 0.420 85 T N -2.465 112.277 114.554 0.313 0.000 2.889 85 T HA 0.228 4.550 4.350 -0.046 0.000 0.278 85 T C 1.109 175.976 174.700 0.277 0.000 0.995 85 T CA -0.543 61.728 62.100 0.286 0.000 0.966 85 T CB 1.195 70.200 68.868 0.228 0.000 1.237 85 T HN 0.514 nan 8.240 nan 0.000 0.591 86 H N 0.263 119.438 119.070 0.174 0.000 2.353 86 H HA -0.078 4.451 4.556 -0.046 0.000 0.300 86 H C 1.902 177.401 175.328 0.286 0.000 1.090 86 H CA 2.083 58.248 56.048 0.195 0.000 1.327 86 H CB 0.152 29.970 29.762 0.093 0.000 1.383 86 H HN 0.665 nan 8.280 nan 0.000 0.508 87 E N -0.284 120.095 120.200 0.299 0.000 2.038 87 E HA -0.147 4.175 4.350 -0.046 0.000 0.195 87 E C 2.331 179.064 176.600 0.221 0.000 1.000 87 E CA 1.998 58.539 56.400 0.235 0.000 0.803 87 E CB -0.406 29.398 29.700 0.174 0.000 0.750 87 E HN 0.652 nan 8.360 nan 0.000 0.448 88 T N -0.832 113.840 114.554 0.198 0.000 2.904 88 T HA -0.076 4.247 4.350 -0.046 0.000 0.267 88 T C 1.924 176.717 174.700 0.156 0.000 1.059 88 T CA 0.756 62.959 62.100 0.172 0.000 1.137 88 T CB -0.027 68.953 68.868 0.187 0.000 0.879 88 T HN -0.080 nan 8.240 nan 0.000 0.467 89 M N 0.279 119.986 119.600 0.177 0.000 2.175 89 M HA 0.066 4.518 4.480 -0.046 0.000 0.264 89 M C 2.160 178.457 176.300 -0.005 0.000 1.063 89 M CA 1.219 56.608 55.300 0.149 0.000 1.119 89 M CB -1.248 31.480 32.600 0.212 0.000 1.377 89 M HN 0.411 nan 8.290 nan 0.000 0.415 90 Y N 1.013 121.201 120.300 -0.185 0.000 2.165 90 Y HA -0.136 4.386 4.550 -0.046 0.000 0.286 90 Y C 2.271 177.972 175.900 -0.332 0.000 1.155 90 Y CA 1.885 59.646 58.100 -0.565 0.000 1.164 90 Y CB -0.776 37.522 38.460 -0.271 0.000 0.978 90 Y HN 0.248 nan 8.280 nan 0.000 0.513 91 G N -0.148 108.572 108.800 -0.133 0.000 2.432 91 G HA2 -0.229 3.703 3.960 -0.046 0.000 0.219 91 G HA3 -0.229 3.703 3.960 -0.046 0.000 0.219 91 G C 1.756 176.554 174.900 -0.171 0.000 1.135 91 G CA 0.752 45.763 45.100 -0.150 0.000 0.767 91 G HN 0.378 nan 8.290 nan 0.000 0.550 92 R N -0.354 120.091 120.500 -0.091 0.000 2.115 92 R HA 0.093 4.405 4.340 -0.046 0.000 0.226 92 R C 2.365 178.632 176.300 -0.054 0.000 1.100 92 R CA 0.593 56.697 56.100 0.007 0.000 0.980 92 R CB -0.197 30.233 30.300 0.218 0.000 0.875 92 R HN 0.266 nan 8.270 nan 0.000 0.445 93 I N 0.557 120.976 120.570 -0.253 0.000 2.353 93 I HA -0.177 3.965 4.170 -0.046 0.000 0.248 93 I C 2.324 178.212 176.117 -0.381 0.000 1.119 93 I CA 1.216 62.300 61.300 -0.360 0.000 1.417 93 I CB -0.698 36.963 38.000 -0.565 0.000 1.078 93 I HN 0.109 nan 8.210 nan 0.000 0.421 94 R N 1.239 121.453 120.500 -0.477 0.000 2.092 94 R HA -0.188 4.124 4.340 -0.046 0.000 0.231 94 R C 2.324 178.461 176.300 -0.270 0.000 1.119 94 R CA 1.441 57.298 56.100 -0.404 0.000 0.970 94 R CB -0.051 29.965 30.300 -0.473 0.000 0.864 94 R HN 0.272 nan 8.270 nan 0.000 0.440 95 K N -0.361 119.897 120.400 -0.237 0.000 2.007 95 K HA -0.074 4.218 4.320 -0.046 0.000 0.206 95 K C 1.798 178.262 176.600 -0.228 0.000 1.047 95 K CA 1.402 57.564 56.287 -0.207 0.000 0.937 95 K CB -0.246 32.157 32.500 -0.162 0.000 0.718 95 K HN 0.102 nan 8.250 nan 0.000 0.438 96 V N 1.762 121.525 119.914 -0.252 0.000 2.759 96 V HA -0.147 3.945 4.120 -0.046 0.000 0.256 96 V C 1.713 177.636 176.094 -0.286 0.000 1.080 96 V CA 2.295 64.395 62.300 -0.334 0.000 1.101 96 V CB -0.378 31.124 31.823 -0.535 0.000 0.698 96 V HN 0.763 nan 8.190 nan 0.000 0.477 97 T N -3.085 111.339 114.554 -0.217 0.000 3.086 97 T HA 0.151 4.473 4.350 -0.046 0.000 0.250 97 T C 0.937 175.571 174.700 -0.109 0.000 1.074 97 T CA 0.628 62.668 62.100 -0.100 0.000 0.988 97 T CB 0.044 68.876 68.868 -0.060 0.000 0.988 97 T HN 0.368 nan 8.240 nan 0.000 0.530 98 S N 0.794 116.395 115.700 -0.165 0.000 2.565 98 S HA 0.168 4.611 4.470 -0.046 0.000 0.274 98 S C 0.799 175.276 174.600 -0.205 0.000 1.309 98 S CA -0.628 57.461 58.200 -0.186 0.000 1.043 98 S CB 0.562 63.620 63.200 -0.236 0.000 0.939 98 S HN 0.210 nan 8.310 nan 0.000 0.504 99 D N 2.316 122.606 120.400 -0.184 0.000 2.310 99 D HA -0.061 4.551 4.640 -0.046 0.000 0.212 99 D C 1.512 177.590 176.300 -0.370 0.000 0.965 99 D CA 1.145 55.041 54.000 -0.173 0.000 0.879 99 D CB 0.079 40.825 40.800 -0.088 0.000 0.921 99 D HN 0.500 nan 8.370 nan 0.000 0.510 100 V N -2.902 116.655 119.914 -0.595 0.000 3.427 100 V HA 0.420 4.513 4.120 -0.046 0.000 0.305 100 V C 1.144 176.336 176.094 -1.503 0.000 1.412 100 V CA -0.167 61.335 62.300 -1.329 0.000 1.086 100 V CB 0.315 31.657 31.823 -0.802 0.000 0.964 100 V HN -0.051 nan 8.190 nan 0.000 0.439 101 G N 0.439 108.771 108.800 -0.780 0.000 2.821 101 G HA2 0.191 4.123 3.960 -0.046 0.000 0.289 101 G HA3 0.191 4.123 3.960 -0.046 0.000 0.289 101 G C 0.339 175.030 174.900 -0.350 0.000 0.771 101 G CA -0.336 44.454 45.100 -0.518 0.000 1.908 101 G HN 0.670 nan 8.290 nan 0.000 0.539 102 W N 1.944 123.224 121.300 -0.034 0.000 2.342 102 W HA -0.089 4.542 4.660 -0.048 0.000 0.297 102 W C 2.456 178.957 176.519 -0.031 0.000 1.213 102 W CA 0.616 57.944 57.345 -0.027 0.000 1.251 102 W CB -0.006 29.441 29.460 -0.022 0.000 1.136 102 W HN 0.536 nan 8.180 nan 0.000 0.526 103 A N 0.143 123.046 122.820 0.138 0.000 2.019 103 A HA -0.138 4.155 4.320 -0.046 0.000 0.219 103 A C 1.536 179.131 177.584 0.019 0.000 1.164 103 A CA 1.407 53.482 52.037 0.063 0.000 0.644 103 A CB -0.253 18.757 19.000 0.016 0.000 0.805 103 A HN 0.178 nan 8.150 nan 0.000 0.449 104 E N -0.557 119.638 120.200 -0.009 0.000 2.887 104 E HA 0.143 4.465 4.350 -0.046 0.000 0.206 104 E C -1.068 175.537 176.600 0.009 0.000 0.983 104 E CA -0.133 56.258 56.400 -0.015 0.000 1.141 104 E CB 0.093 29.751 29.700 -0.070 0.000 1.061 104 E HN 0.428 nan 8.360 nan 0.000 0.468 105 N N 1.521 120.250 118.700 0.049 0.000 2.594 105 N HA 0.249 4.961 4.740 -0.046 0.000 0.280 105 N C -2.954 172.647 175.510 0.152 0.000 1.156 105 N CA -1.673 51.425 53.050 0.079 0.000 0.831 105 N CB 1.511 40.018 38.487 0.035 0.000 1.379 105 N HN -0.235 nan 8.380 nan 0.000 0.536 106 P HA 0.208 nan 4.420 nan 0.000 0.266 106 P C -2.526 174.805 177.300 0.053 0.000 1.195 106 P CA -0.641 62.499 63.100 0.067 0.000 0.768 106 P CB 0.080 31.812 31.700 0.053 0.000 0.838 107 P HA 0.038 nan 4.420 nan 0.000 0.272 107 P C -0.419 176.901 177.300 0.034 0.000 1.223 107 P CA 0.078 63.207 63.100 0.047 0.000 0.784 107 P CB 0.539 32.279 31.700 0.066 0.000 0.923 108 S N 1.522 117.240 115.700 0.029 0.000 2.624 108 S HA 0.315 4.757 4.470 -0.046 0.000 0.263 108 S C 0.411 175.018 174.600 0.012 0.000 1.287 108 S CA -0.613 57.596 58.200 0.016 0.000 0.990 108 S CB 0.302 63.504 63.200 0.003 0.000 0.950 108 S HN 0.321 nan 8.310 nan 0.000 0.561 109 R N 1.548 122.055 120.500 0.013 0.000 2.275 109 R HA 0.381 4.694 4.340 -0.046 0.000 0.326 109 R C -0.179 176.143 176.300 0.037 0.000 0.973 109 R CA -0.347 55.760 56.100 0.011 0.000 0.854 109 R CB 1.125 31.439 30.300 0.023 0.000 1.156 109 R HN 0.769 nan 8.270 nan 0.000 0.487 110 T N -0.436 114.126 114.554 0.013 0.000 2.952 110 T HA 0.645 4.967 4.350 -0.046 0.000 0.286 110 T C -0.276 174.451 174.700 0.045 0.000 1.024 110 T CA -1.027 61.085 62.100 0.021 0.000 1.029 110 T CB 2.069 70.916 68.868 -0.034 0.000 1.094 110 T HN 0.337 nan 8.240 nan 0.000 0.515 111 R N 0.366 120.891 120.500 0.041 0.000 2.515 111 R HA 0.424 4.737 4.340 -0.046 0.000 0.291 111 R C -1.939 174.355 176.300 -0.011 0.000 1.046 111 R CA -0.557 55.579 56.100 0.060 0.000 0.914 111 R CB 0.548 30.875 30.300 0.044 0.000 1.191 111 R HN 0.892 nan 8.270 nan 0.000 0.435 112 H N 4.008 123.088 119.070 0.017 0.000 2.724 112 H HA 0.329 4.860 4.556 -0.042 0.000 0.278 112 H C -0.682 174.687 175.328 0.067 0.000 1.159 112 H CA -0.552 55.514 56.048 0.030 0.000 1.254 112 H CB 0.821 30.556 29.762 -0.044 0.000 1.412 112 H HN 0.262 nan 8.280 nan 0.000 0.488 113 L N 4.781 126.109 121.223 0.176 0.000 2.283 113 L HA 0.265 4.578 4.340 -0.046 0.000 0.287 113 L C -0.775 176.207 176.870 0.188 0.000 1.073 113 L CA -0.309 54.614 54.840 0.138 0.000 0.822 113 L CB 0.330 42.443 42.059 0.089 0.000 1.186 113 L HN 0.357 nan 8.230 nan 0.000 0.436 114 V N 4.723 124.757 119.914 0.200 0.000 2.398 114 V HA 0.710 4.803 4.120 -0.046 0.000 0.286 114 V C 0.162 176.406 176.094 0.251 0.000 1.026 114 V CA -0.199 62.242 62.300 0.235 0.000 0.868 114 V CB 1.117 33.104 31.823 0.274 0.000 0.982 114 V HN 0.858 nan 8.190 nan 0.000 0.443 115 S N 3.044 118.847 115.700 0.173 0.000 2.819 115 S HA 0.537 4.980 4.470 -0.046 0.000 0.299 115 S C -0.310 174.344 174.600 0.091 0.000 1.192 115 S CA -0.477 57.809 58.200 0.144 0.000 0.847 115 S CB 1.206 64.465 63.200 0.099 0.000 1.224 115 S HN 0.905 nan 8.310 nan 0.000 0.537 116 N N -0.219 118.519 118.700 0.064 0.000 2.754 116 N HA -0.129 4.583 4.740 -0.046 0.000 0.248 116 N C -0.766 174.755 175.510 0.019 0.000 1.093 116 N CA 0.827 53.894 53.050 0.028 0.000 0.699 116 N CB -1.726 36.770 38.487 0.014 0.000 1.016 116 N HN 0.320 nan 8.380 nan 0.000 0.552 117 V N 1.120 121.060 119.914 0.043 0.000 2.439 117 V HA 0.217 4.309 4.120 -0.046 0.000 0.271 117 V C 0.895 176.995 176.094 0.011 0.000 1.040 117 V CA 0.073 62.402 62.300 0.047 0.000 1.002 117 V CB 0.402 32.279 31.823 0.091 0.000 1.000 117 V HN 0.184 nan 8.190 nan 0.000 0.477 118 I N 5.922 126.484 120.570 -0.013 0.000 2.382 118 I HA 0.405 4.547 4.170 -0.046 0.000 0.286 118 I C -0.399 175.759 176.117 0.068 0.000 1.002 118 I CA -0.615 60.704 61.300 0.031 0.000 1.135 118 I CB 1.878 39.925 38.000 0.078 0.000 1.288 118 I HN 0.257 nan 8.210 nan 0.000 0.448 119 V N 6.475 126.448 119.914 0.099 0.000 2.427 119 V HA 0.401 4.493 4.120 -0.046 0.000 0.286 119 V C -0.009 176.222 176.094 0.229 0.000 1.034 119 V CA -0.659 61.700 62.300 0.099 0.000 0.893 119 V CB 1.656 33.442 31.823 -0.061 0.000 0.982 119 V HN 0.628 nan 8.190 nan 0.000 0.452 120 K N 3.663 124.253 120.400 0.316 0.000 2.502 120 K HA 0.418 4.710 4.320 -0.046 0.000 0.254 120 K C -0.383 176.416 176.600 0.331 0.000 0.947 120 K CA -0.533 55.948 56.287 0.323 0.000 0.834 120 K CB 1.477 34.198 32.500 0.367 0.000 1.112 120 K HN 0.772 nan 8.250 nan 0.000 0.427 121 E N 2.212 122.593 120.200 0.302 0.000 2.376 121 E HA -0.006 4.317 4.350 -0.046 0.000 0.266 121 E C 0.275 176.953 176.600 0.131 0.000 1.009 121 E CA 0.153 56.728 56.400 0.292 0.000 0.902 121 E CB 0.903 30.749 29.700 0.243 0.000 0.972 121 E HN 0.646 nan 8.360 nan 0.000 0.439 122 T N -0.783 113.792 114.554 0.035 0.000 2.852 122 T HA 0.415 4.737 4.350 -0.046 0.000 0.281 122 T C 1.117 175.801 174.700 -0.027 0.000 0.993 122 T CA -0.298 61.799 62.100 -0.004 0.000 0.933 122 T CB 1.290 70.134 68.868 -0.039 0.000 1.187 122 T HN 0.402 nan 8.240 nan 0.000 0.559 123 A N 0.090 122.893 122.820 -0.028 0.000 2.119 123 A HA 0.211 4.503 4.320 -0.046 0.000 0.217 123 A C 1.270 178.823 177.584 -0.052 0.000 1.153 123 A CA 0.474 52.492 52.037 -0.031 0.000 0.692 123 A CB -0.979 18.007 19.000 -0.025 0.000 0.799 123 A HN 0.817 nan 8.150 nan 0.000 0.458 124 T N 2.537 117.043 114.554 -0.080 0.000 2.771 124 T HA 0.458 4.780 4.350 -0.046 0.000 0.291 124 T C -2.749 171.850 174.700 -0.168 0.000 0.954 124 T CA -1.111 60.924 62.100 -0.108 0.000 1.045 124 T CB 1.310 70.111 68.868 -0.112 0.000 0.917 124 T HN 0.050 nan 8.240 nan 0.000 0.484 125 P HA 0.165 nan 4.420 nan 0.000 0.268 125 P C 0.197 177.350 177.300 -0.245 0.000 1.205 125 P CA 0.116 63.123 63.100 -0.155 0.000 0.771 125 P CB 0.282 31.935 31.700 -0.079 0.000 0.858 126 D N -0.897 119.295 120.400 -0.348 0.000 3.059 126 D HA -0.120 4.492 4.640 -0.046 0.000 0.220 126 D C -0.584 175.344 176.300 -0.619 0.000 1.169 126 D CA 1.365 55.139 54.000 -0.376 0.000 0.902 126 D CB -1.771 38.954 40.800 -0.125 0.000 1.116 126 D HN 0.358 nan 8.370 nan 0.000 0.417 127 T N 0.408 114.418 114.554 -0.906 0.000 2.841 127 T HA 0.627 4.949 4.350 -0.046 0.000 0.285 127 T C -0.267 173.953 174.700 -0.799 0.000 0.991 127 T CA -0.481 61.242 62.100 -0.629 0.000 0.966 127 T CB 1.133 69.836 68.868 -0.276 0.000 0.962 127 T HN -0.068 nan 8.240 nan 0.000 0.438 128 F N 0.952 120.925 119.950 0.038 0.000 2.556 128 F HA 0.438 4.937 4.527 -0.046 0.000 0.314 128 F C 0.539 176.372 175.800 0.055 0.000 1.106 128 F CA -1.154 56.869 58.000 0.039 0.000 0.911 128 F CB 1.725 40.726 39.000 0.002 0.000 1.190 128 F HN 0.391 nan 8.300 nan 0.000 0.448 129 E N 2.314 122.686 120.200 0.287 0.000 2.130 129 E HA 0.482 4.804 4.350 -0.046 0.000 0.284 129 E C -1.150 175.634 176.600 0.306 0.000 1.018 129 E CA -0.488 56.086 56.400 0.291 0.000 0.817 129 E CB 1.721 31.627 29.700 0.343 0.000 1.078 129 E HN 0.290 nan 8.360 nan 0.000 0.396 130 V N 3.791 123.812 119.914 0.178 0.000 2.444 130 V HA 0.224 4.316 4.120 -0.046 0.000 0.294 130 V C -0.286 175.743 176.094 -0.108 0.000 1.022 130 V CA -1.015 61.325 62.300 0.066 0.000 0.850 130 V CB 1.651 33.543 31.823 0.115 0.000 0.992 130 V HN 0.555 nan 8.190 nan 0.000 0.426 131 N N 2.999 121.438 118.700 -0.435 0.000 2.438 131 N HA 0.685 5.397 4.740 -0.046 0.000 0.282 131 N C -0.535 174.853 175.510 -0.204 0.000 1.037 131 N CA -0.055 52.676 53.050 -0.530 0.000 0.942 131 N CB 1.555 39.329 38.487 -1.188 0.000 1.136 131 N HN 0.899 nan 8.380 nan 0.000 0.481 132 S N 1.352 116.980 115.700 -0.120 0.000 2.556 132 S HA 0.859 5.301 4.470 -0.046 0.000 0.271 132 S C -1.123 173.476 174.600 -0.001 0.000 1.135 132 S CA -1.028 57.139 58.200 -0.056 0.000 0.858 132 S CB 1.219 64.335 63.200 -0.140 0.000 1.114 132 S HN 0.644 nan 8.310 nan 0.000 0.468 133 A N 1.588 124.424 122.820 0.027 0.000 2.320 133 A HA 0.949 5.241 4.320 -0.046 0.000 0.334 133 A C -0.644 177.020 177.584 0.133 0.000 1.147 133 A CA -0.897 51.155 52.037 0.024 0.000 0.820 133 A CB 0.434 19.422 19.000 -0.019 0.000 1.218 133 A HN 1.670 nan 8.150 nan 0.000 0.482 134 F N -0.613 119.351 119.950 0.022 0.000 2.613 134 F HA 0.814 5.312 4.527 -0.049 0.000 0.310 134 F C -1.450 174.392 175.800 0.071 0.000 1.085 134 F CA -1.365 56.666 58.000 0.051 0.000 0.945 134 F CB 1.053 40.095 39.000 0.070 0.000 1.298 134 F HN 0.276 nan 8.300 nan 0.000 0.455 135 I N 3.314 124.030 120.570 0.244 0.000 2.362 135 I HA 0.403 4.545 4.170 -0.046 0.000 0.289 135 I C -1.026 175.316 176.117 0.374 0.000 0.994 135 I CA -0.568 60.872 61.300 0.235 0.000 1.158 135 I CB 1.808 39.882 38.000 0.124 0.000 1.315 135 I HN 0.732 nan 8.210 nan 0.000 0.451 136 L N 7.463 128.966 121.223 0.467 0.000 2.257 136 L HA 0.391 4.704 4.340 -0.046 0.000 0.290 136 L C -1.249 175.748 176.870 0.212 0.000 1.044 136 L CA -0.640 54.303 54.840 0.172 0.000 0.810 136 L CB 0.494 42.552 42.059 -0.002 0.000 1.193 136 L HN 0.540 nan 8.230 nan 0.000 0.425 137 Y N 6.007 126.306 120.300 -0.002 0.000 2.326 137 Y HA 0.428 4.953 4.550 -0.042 0.000 0.337 137 Y C -0.367 175.523 175.900 -0.017 0.000 1.023 137 Y CA -0.380 57.721 58.100 0.001 0.000 1.143 137 Y CB 0.553 39.003 38.460 -0.017 0.000 1.183 137 Y HN 0.485 nan 8.280 nan 0.000 0.485 138 R N 6.393 126.740 120.500 -0.256 0.000 2.513 138 R HA 0.286 4.598 4.340 -0.046 0.000 0.301 138 R C -1.803 174.350 176.300 -0.246 0.000 0.968 138 R CA -0.464 55.562 56.100 -0.124 0.000 0.872 138 R CB 1.311 31.632 30.300 0.036 0.000 1.177 138 R HN 0.941 nan 8.270 nan 0.000 0.444 139 N N 4.342 122.999 118.700 -0.071 0.000 2.442 139 N HA 0.282 4.994 4.740 -0.046 0.000 0.274 139 N C -1.150 174.355 175.510 -0.009 0.000 1.002 139 N CA -0.371 52.656 53.050 -0.037 0.000 0.910 139 N CB 1.349 39.901 38.487 0.109 0.000 1.244 139 N HN 0.440 nan 8.380 nan 0.000 0.492 140 R N 3.768 124.254 120.500 -0.023 0.000 2.460 140 R HA 0.437 4.749 4.340 -0.046 0.000 0.303 140 R C 0.837 177.136 176.300 -0.002 0.000 0.968 140 R CA -0.408 55.688 56.100 -0.007 0.000 0.889 140 R CB 1.494 31.789 30.300 -0.009 0.000 1.123 140 R HN 0.659 nan 8.270 nan 0.000 0.455 141 L N 0.487 121.714 121.223 0.007 0.000 5.891 141 L HA -0.499 3.813 4.340 -0.046 0.000 0.053 141 L C 1.692 178.565 176.870 0.005 0.000 2.528 141 L CA 1.565 56.409 54.840 0.007 0.000 1.612 141 L CB -0.863 41.198 42.059 0.004 0.000 2.817 141 L HN 0.729 nan 8.230 nan 0.000 0.990 142 E N -0.402 119.798 120.200 0.000 0.000 2.014 142 E HA -0.027 4.295 4.350 -0.046 0.000 0.190 142 E C 1.478 178.078 176.600 -0.000 0.000 0.980 142 E CA 1.394 57.794 56.400 -0.000 0.000 0.807 142 E CB 0.082 29.780 29.700 -0.004 0.000 0.770 142 E HN 0.382 nan 8.360 nan 0.000 0.451 143 R N 0.154 120.650 120.500 -0.007 0.000 2.538 143 R HA 0.144 4.457 4.340 -0.046 0.000 0.372 143 R C -0.078 176.208 176.300 -0.023 0.000 0.950 143 R CA -0.087 56.008 56.100 -0.009 0.000 1.168 143 R CB 0.840 31.134 30.300 -0.010 0.000 1.542 143 R HN 0.104 nan 8.270 nan 0.000 0.536 144 Q N 1.727 121.509 119.800 -0.030 0.000 2.296 144 Q HA 0.256 4.569 4.340 -0.046 0.000 0.262 144 Q C -1.097 174.850 176.000 -0.088 0.000 0.981 144 Q CA 0.186 55.957 55.803 -0.053 0.000 0.905 144 Q CB 1.099 29.811 28.738 -0.043 0.000 1.186 144 Q HN -0.118 nan 8.270 nan 0.000 0.399 145 V N 5.087 124.919 119.914 -0.137 0.000 2.525 145 V HA 0.334 4.427 4.120 -0.046 0.000 0.299 145 V C -1.121 174.788 176.094 -0.308 0.000 1.034 145 V CA -0.838 61.306 62.300 -0.260 0.000 0.863 145 V CB 2.024 33.704 31.823 -0.238 0.000 0.999 145 V HN 0.838 nan 8.190 nan 0.000 0.423 146 D N 5.520 125.688 120.400 -0.388 0.000 2.492 146 D HA 0.524 5.137 4.640 -0.046 0.000 0.248 146 D C -0.601 175.332 176.300 -0.612 0.000 1.101 146 D CA -0.150 53.562 54.000 -0.479 0.000 0.840 146 D CB 2.913 43.476 40.800 -0.396 0.000 1.209 146 D HN 0.337 nan 8.370 nan 0.000 0.524 147 I N 2.576 122.792 120.570 -0.589 0.000 2.330 147 I HA 0.277 4.420 4.170 -0.046 0.000 0.289 147 I C -0.417 175.446 176.117 -0.423 0.000 1.001 147 I CA -0.598 60.473 61.300 -0.382 0.000 1.193 147 I CB 0.492 38.384 38.000 -0.181 0.000 1.345 147 I HN 0.094 nan 8.210 nan 0.000 0.461 148 F N 4.854 124.830 119.950 0.045 0.000 2.425 148 F HA 0.787 5.304 4.527 -0.016 0.000 0.331 148 F C 0.449 176.311 175.800 0.104 0.000 1.085 148 F CA -0.626 57.457 58.000 0.139 0.000 1.028 148 F CB 1.679 40.897 39.000 0.364 0.000 1.177 148 F HN 0.402 nan 8.300 nan 0.000 0.487 149 A N 1.312 124.209 122.820 0.129 0.000 2.488 149 A HA 0.897 5.189 4.320 -0.046 0.000 0.298 149 A C -0.511 176.787 177.584 -0.477 0.000 1.044 149 A CA -0.041 51.856 52.037 -0.232 0.000 0.693 149 A CB 1.466 20.383 19.000 -0.139 0.000 1.272 149 A HN 1.128 nan 8.150 nan 0.000 0.402 150 G N 0.507 108.642 108.800 -1.107 0.000 2.494 150 G HA2 0.617 4.549 3.960 -0.046 0.000 0.308 150 G HA3 0.617 4.549 3.960 -0.046 0.000 0.308 150 G C -1.300 173.184 174.900 -0.692 0.000 1.263 150 G CA 0.089 44.735 45.100 -0.757 0.000 0.840 150 G HN 1.236 nan 8.290 nan 0.000 0.479 151 E N -0.912 119.168 120.200 -0.200 0.000 2.369 151 E HA 0.771 5.093 4.350 -0.046 0.000 0.270 151 E C -1.054 175.631 176.600 0.143 0.000 0.909 151 E CA -1.065 55.333 56.400 -0.004 0.000 0.775 151 E CB 2.436 32.110 29.700 -0.042 0.000 1.270 151 E HN 0.422 nan 8.360 nan 0.000 0.445 152 R N 1.295 121.861 120.500 0.110 0.000 2.534 152 R HA 0.438 4.751 4.340 -0.046 0.000 0.301 152 R C -0.675 175.608 176.300 -0.028 0.000 0.961 152 R CA -0.862 55.262 56.100 0.039 0.000 0.871 152 R CB 1.946 32.252 30.300 0.010 0.000 1.170 152 R HN 0.436 nan 8.270 nan 0.000 0.446 153 R N 2.008 122.495 120.500 -0.021 0.000 2.272 153 R HA 0.250 4.562 4.340 -0.046 0.000 0.323 153 R C -1.030 175.316 176.300 0.076 0.000 1.002 153 R CA -0.623 55.489 56.100 0.020 0.000 0.900 153 R CB 0.901 31.238 30.300 0.062 0.000 1.151 153 R HN 0.441 nan 8.270 nan 0.000 0.507 154 D N 1.339 121.803 120.400 0.108 0.000 2.228 154 D HA 0.313 4.925 4.640 -0.046 0.000 0.247 154 D C -0.577 175.816 176.300 0.154 0.000 0.995 154 D CA -0.546 53.544 54.000 0.150 0.000 0.903 154 D CB 2.424 43.364 40.800 0.234 0.000 1.205 154 D HN 0.036 nan 8.370 nan 0.000 0.459 155 V N 2.509 122.504 119.914 0.135 0.000 2.326 155 V HA 0.338 4.431 4.120 -0.046 0.000 0.281 155 V C -0.129 176.014 176.094 0.082 0.000 1.015 155 V CA -0.623 61.745 62.300 0.112 0.000 0.823 155 V CB 0.767 32.647 31.823 0.096 0.000 1.009 155 V HN 0.295 nan 8.190 nan 0.000 0.436 156 L N 5.415 126.679 121.223 0.069 0.000 2.331 156 L HA 0.698 5.010 4.340 -0.046 0.000 0.275 156 L C 0.144 177.064 176.870 0.083 0.000 1.022 156 L CA -0.697 54.155 54.840 0.019 0.000 0.812 156 L CB 1.762 43.721 42.059 -0.168 0.000 1.257 156 L HN 0.490 nan 8.230 nan 0.000 0.435 157 R N 1.715 122.261 120.500 0.077 0.000 2.670 157 R HA 0.463 4.775 4.340 -0.046 0.000 0.289 157 R C -0.735 175.608 176.300 0.072 0.000 0.965 157 R CA -1.047 55.081 56.100 0.047 0.000 0.899 157 R CB 2.231 32.512 30.300 -0.032 0.000 1.173 157 R HN 0.519 nan 8.270 nan 0.000 0.456 158 R N 1.196 121.681 120.500 -0.025 0.000 2.484 158 R HA 0.195 4.507 4.340 -0.046 0.000 0.293 158 R C -0.446 175.718 176.300 -0.227 0.000 1.023 158 R CA 0.382 56.300 56.100 -0.304 0.000 1.037 158 R CB 0.727 30.873 30.300 -0.258 0.000 0.951 158 R HN 0.607 nan 8.270 nan 0.000 0.418 159 A N 2.104 124.762 122.820 -0.269 0.000 2.479 159 A HA 0.218 4.510 4.320 -0.046 0.000 0.296 159 A C -0.894 176.602 177.584 -0.146 0.000 1.121 159 A CA -0.738 51.204 52.037 -0.158 0.000 0.743 159 A CB 1.689 20.627 19.000 -0.103 0.000 1.323 159 A HN 0.638 nan 8.150 nan 0.000 0.415 160 D N 0.601 120.943 120.400 -0.097 0.000 3.057 160 D HA 0.309 4.921 4.640 -0.046 0.000 0.246 160 D C -0.162 176.108 176.300 -0.049 0.000 1.238 160 D CA 0.092 54.047 54.000 -0.075 0.000 0.949 160 D CB -0.448 40.315 40.800 -0.062 0.000 1.086 160 D HN 0.581 nan 8.370 nan 0.000 0.487 161 N N -1.428 117.248 118.700 -0.040 0.000 2.629 161 N HA 0.229 4.942 4.740 -0.046 0.000 0.279 161 N C 0.536 176.054 175.510 0.014 0.000 1.344 161 N CA -0.853 52.194 53.050 -0.006 0.000 0.789 161 N CB 0.466 38.957 38.487 0.008 0.000 1.508 161 N HN -0.237 nan 8.380 nan 0.000 0.516 162 N N -0.500 118.218 118.700 0.029 0.000 2.513 162 N HA -0.078 4.635 4.740 -0.046 0.000 0.187 162 N C 0.398 175.950 175.510 0.069 0.000 1.056 162 N CA 0.879 53.952 53.050 0.037 0.000 0.907 162 N CB -0.059 38.447 38.487 0.032 0.000 0.954 162 N HN 0.451 nan 8.380 nan 0.000 0.445 163 L N -1.109 120.185 121.223 0.118 0.000 2.638 163 L HA 0.277 4.590 4.340 -0.046 0.000 0.232 163 L C 1.684 178.731 176.870 0.294 0.000 1.099 163 L CA 0.479 55.458 54.840 0.232 0.000 0.883 163 L CB 0.230 42.484 42.059 0.324 0.000 1.136 163 L HN 0.217 nan 8.230 nan 0.000 0.492 164 G N -0.944 107.912 108.800 0.094 0.000 2.268 164 G HA2 -0.292 3.640 3.960 -0.046 0.000 0.240 164 G HA3 -0.292 3.640 3.960 -0.046 0.000 0.240 164 G C 0.291 174.898 174.900 -0.489 0.000 1.010 164 G CA 0.088 45.096 45.100 -0.154 0.000 0.618 164 G HN 0.157 nan 8.290 nan 0.000 0.516 165 F N 0.269 120.123 119.950 -0.160 0.000 2.640 165 F HA 0.832 5.332 4.527 -0.045 0.000 0.324 165 F C 0.373 176.005 175.800 -0.279 0.000 1.077 165 F CA -0.308 57.436 58.000 -0.427 0.000 0.965 165 F CB 2.161 40.480 39.000 -1.135 0.000 1.351 165 F HN 0.129 nan 8.300 nan 0.000 0.487 166 S N 0.495 116.164 115.700 -0.052 0.000 2.599 166 S HA 0.768 5.210 4.470 -0.046 0.000 0.294 166 S C -1.188 173.398 174.600 -0.023 0.000 1.094 166 S CA -0.542 57.643 58.200 -0.025 0.000 0.931 166 S CB 0.957 64.130 63.200 -0.045 0.000 1.093 166 S HN 0.441 nan 8.310 nan 0.000 0.488 167 I N 3.415 123.991 120.570 0.010 0.000 2.328 167 I HA 0.418 4.560 4.170 -0.046 0.000 0.287 167 I C 0.881 177.020 176.117 0.036 0.000 1.012 167 I CA -0.503 60.828 61.300 0.050 0.000 1.195 167 I CB 1.536 39.595 38.000 0.098 0.000 1.350 167 I HN 0.806 nan 8.210 nan 0.000 0.464 168 A N 6.273 129.124 122.820 0.052 0.000 1.924 168 A HA 0.260 4.552 4.320 -0.046 0.000 0.211 168 A C 0.857 178.502 177.584 0.102 0.000 1.198 168 A CA 0.839 52.908 52.037 0.055 0.000 0.657 168 A CB 0.326 19.347 19.000 0.034 0.000 0.852 168 A HN 0.627 nan 8.150 nan 0.000 0.454 169 K N -1.038 119.434 120.400 0.120 0.000 2.502 169 K HA 0.560 4.852 4.320 -0.046 0.000 0.257 169 K C -1.247 175.432 176.600 0.131 0.000 0.938 169 K CA -0.637 55.740 56.287 0.149 0.000 0.819 169 K CB 2.627 35.217 32.500 0.150 0.000 1.333 169 K HN 0.259 nan 8.250 nan 0.000 0.434 170 R N 1.472 122.029 120.500 0.095 0.000 2.510 170 R HA 0.301 4.613 4.340 -0.046 0.000 0.294 170 R C -1.580 174.668 176.300 -0.087 0.000 1.056 170 R CA -0.282 55.816 56.100 -0.004 0.000 0.918 170 R CB 1.771 32.029 30.300 -0.071 0.000 1.187 170 R HN 0.536 nan 8.270 nan 0.000 0.437 171 T N 5.914 120.447 114.554 -0.034 0.000 2.770 171 T HA 0.448 4.770 4.350 -0.046 0.000 0.283 171 T C -0.268 174.349 174.700 -0.137 0.000 0.988 171 T CA -0.431 61.642 62.100 -0.047 0.000 0.957 171 T CB 0.786 69.691 68.868 0.062 0.000 0.930 171 T HN 0.385 nan 8.240 nan 0.000 0.443 172 I N 3.741 124.188 120.570 -0.206 0.000 2.321 172 I HA 0.327 4.469 4.170 -0.046 0.000 0.291 172 I C -0.220 175.802 176.117 -0.159 0.000 0.998 172 I CA -0.371 60.839 61.300 -0.150 0.000 1.227 172 I CB 0.979 38.840 38.000 -0.231 0.000 1.368 172 I HN 0.412 nan 8.210 nan 0.000 0.466 173 L N 7.196 128.358 121.223 -0.102 0.000 2.272 173 L HA 0.434 4.746 4.340 -0.046 0.000 0.284 173 L C -0.532 176.330 176.870 -0.015 0.000 1.045 173 L CA -0.538 54.257 54.840 -0.076 0.000 0.842 173 L CB 0.769 42.737 42.059 -0.152 0.000 1.224 173 L HN 0.440 nan 8.230 nan 0.000 0.430 174 L N 3.149 124.364 121.223 -0.014 0.000 2.292 174 L HA 0.266 4.578 4.340 -0.046 0.000 0.284 174 L C 0.298 177.155 176.870 -0.021 0.000 1.065 174 L CA 0.114 54.938 54.840 -0.026 0.000 0.806 174 L CB 0.915 42.932 42.059 -0.071 0.000 1.175 174 L HN 0.404 nan 8.230 nan 0.000 0.431 175 D N 6.109 126.486 120.400 -0.039 0.000 2.688 175 D HA 0.396 5.008 4.640 -0.046 0.000 0.228 175 D C -0.407 175.878 176.300 -0.025 0.000 1.116 175 D CA 0.294 54.272 54.000 -0.038 0.000 1.023 175 D CB 0.335 41.099 40.800 -0.060 0.000 1.100 175 D HN 0.547 nan 8.370 nan 0.000 0.487 176 A N 0.148 122.955 122.820 -0.022 0.000 2.574 176 A HA 0.515 4.807 4.320 -0.046 0.000 0.297 176 A C 0.660 178.234 177.584 -0.017 0.000 1.062 176 A CA -0.516 51.511 52.037 -0.017 0.000 0.686 176 A CB 1.469 20.470 19.000 0.001 0.000 1.285 176 A HN 0.184 nan 8.150 nan 0.000 0.403 177 S N 0.305 115.996 115.700 -0.014 0.000 2.650 177 S HA 0.210 4.652 4.470 -0.046 0.000 0.182 177 S C 0.720 175.338 174.600 0.029 0.000 0.832 177 S CA 1.010 59.208 58.200 -0.004 0.000 0.860 177 S CB -0.612 62.575 63.200 -0.023 0.000 0.818 177 S HN 0.817 nan 8.310 nan 0.000 0.600 178 T N 4.045 118.606 114.554 0.013 0.000 2.853 178 T HA 0.384 4.707 4.350 -0.046 0.000 0.298 178 T C -0.496 174.211 174.700 0.011 0.000 0.978 178 T CA -0.198 61.913 62.100 0.019 0.000 1.152 178 T CB 0.024 68.893 68.868 0.003 0.000 0.914 178 T HN 0.161 nan 8.240 nan 0.000 0.539 179 L N 4.393 125.630 121.223 0.024 0.000 2.410 179 L HA 0.178 4.490 4.340 -0.046 0.000 0.273 179 L C 1.206 178.073 176.870 -0.006 0.000 1.144 179 L CA 0.333 55.178 54.840 0.008 0.000 0.863 179 L CB 0.376 42.437 42.059 0.002 0.000 1.140 179 L HN 0.670 nan 8.230 nan 0.000 0.463 180 L N 1.432 122.629 121.223 -0.043 0.000 2.558 180 L HA 0.099 4.411 4.340 -0.046 0.000 0.225 180 L C 1.151 177.973 176.870 -0.080 0.000 1.128 180 L CA 0.344 55.139 54.840 -0.075 0.000 0.868 180 L CB 0.009 41.998 42.059 -0.118 0.000 1.006 180 L HN 0.663 nan 8.230 nan 0.000 0.454 181 S N -0.103 115.570 115.700 -0.045 0.000 2.616 181 S HA 0.087 4.529 4.470 -0.046 0.000 0.277 181 S C 1.333 175.955 174.600 0.037 0.000 1.234 181 S CA -0.690 57.514 58.200 0.007 0.000 1.028 181 S CB 0.665 63.966 63.200 0.169 0.000 0.988 181 S HN 0.409 nan 8.310 nan 0.000 0.522 182 N N 2.262 120.978 118.700 0.027 0.000 2.331 182 N HA -0.073 4.640 4.740 -0.046 0.000 0.180 182 N C 0.050 175.578 175.510 0.029 0.000 1.019 182 N CA 0.667 53.729 53.050 0.020 0.000 0.881 182 N CB -0.585 37.907 38.487 0.008 0.000 0.972 182 N HN 0.723 nan 8.380 nan 0.000 0.435 183 N N -0.613 118.117 118.700 0.051 0.000 3.039 183 N HA 0.289 5.002 4.740 -0.046 0.000 0.257 183 N C -1.581 173.967 175.510 0.063 0.000 1.497 183 N CA -0.851 52.220 53.050 0.035 0.000 0.861 183 N CB 0.717 39.211 38.487 0.012 0.000 1.479 183 N HN -0.025 nan 8.380 nan 0.000 0.547 184 L N 1.059 122.291 121.223 0.015 0.000 2.709 184 L HA 0.367 4.679 4.340 -0.046 0.000 0.236 184 L C 0.633 177.503 176.870 -0.001 0.000 1.266 184 L CA -0.418 54.444 54.840 0.037 0.000 0.987 184 L CB 0.647 42.759 42.059 0.089 0.000 1.306 184 L HN 0.787 nan 8.230 nan 0.000 0.467 185 S N -0.384 115.269 115.700 -0.080 0.000 2.660 185 S HA 0.109 4.552 4.470 -0.046 0.000 0.223 185 S C 0.691 175.095 174.600 -0.327 0.000 0.963 185 S CA -0.318 57.779 58.200 -0.172 0.000 0.932 185 S CB -0.077 63.059 63.200 -0.108 0.000 0.775 185 S HN 0.504 nan 8.310 nan 0.000 0.531 186 M N -0.152 119.228 119.600 -0.367 0.000 2.705 186 M HA 0.673 5.126 4.480 -0.046 0.000 0.311 186 M C -1.381 174.495 176.300 -0.705 0.000 1.214 186 M CA -1.258 53.745 55.300 -0.495 0.000 0.920 186 M CB -0.023 32.300 32.600 -0.462 0.000 1.687 186 M HN -0.020 nan 8.290 nan 0.000 0.481 187 F N 0.723 120.439 119.950 -0.391 0.000 2.432 187 F HA 0.687 5.188 4.527 -0.043 0.000 0.329 187 F C -0.444 175.106 175.800 -0.416 0.000 1.076 187 F CA -0.246 57.511 58.000 -0.406 0.000 1.018 187 F CB 1.280 39.863 39.000 -0.695 0.000 1.201 187 F HN 0.443 nan 8.300 nan 0.000 0.489 188 F N 0.000 120.004 119.950 0.091 0.000 2.286 188 F HA 0.000 4.496 4.527 -0.052 0.000 0.279 188 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 188 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574