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 2xso_1_H DATA FIRST_RESID 6 DATA SEQUENCE PHFFKTFEWP SKAAGLELQN EIEQFYYREA QLLDHRAYEA WFALLDKDIH DATA SEQUENCE YFMPLRTNRM IREGELEYSG DQDLAHFDET HETMYGRIRK VTSDVGWAEN DATA SEQUENCE PPSRTRHLVS NVIVKETATP DTFEVNSAFI LYRNRLERQV DIFAGERRDV DATA SEQUENCE LRRADNNLGF SIAKRTILLD ASTLLSNNLS MFF 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.357 177.300 0.095 0.000 1.155 6 P CA 0.000 63.123 63.100 0.039 0.000 0.800 6 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 7 H N 0.340 119.281 119.070 -0.215 0.000 2.502 7 H HA 0.778 5.335 4.556 0.002 0.000 0.338 7 H C -0.643 174.449 175.328 -0.393 0.000 1.155 7 H CA -0.070 55.892 56.048 -0.144 0.000 1.237 7 H CB 0.771 30.432 29.762 -0.169 0.000 1.534 7 H HN 0.187 nan 8.280 nan 0.000 0.523 8 F N -0.066 119.838 119.950 -0.077 0.000 2.593 8 F HA 0.247 4.775 4.527 0.002 0.000 0.320 8 F C 0.613 176.368 175.800 -0.075 0.000 1.060 8 F CA -0.782 57.169 58.000 -0.082 0.000 0.940 8 F CB 0.934 39.928 39.000 -0.010 0.000 1.268 8 F HN 0.512 nan 8.300 nan 0.000 0.475 9 F N 0.706 120.829 119.950 0.289 0.000 2.546 9 F HA -0.113 4.415 4.527 0.002 0.000 0.298 9 F C 2.335 178.298 175.800 0.271 0.000 1.120 9 F CA 0.839 59.035 58.000 0.326 0.000 1.456 9 F CB -0.095 39.079 39.000 0.289 0.000 1.088 9 F HN 0.451 nan 8.300 nan 0.000 0.572 10 K N -0.215 120.389 120.400 0.340 0.000 2.283 10 K HA -0.166 4.155 4.320 0.002 0.000 0.202 10 K C 1.901 178.564 176.600 0.105 0.000 1.048 10 K CA 1.619 58.029 56.287 0.206 0.000 0.948 10 K CB -0.572 32.002 32.500 0.124 0.000 0.742 10 K HN 0.084 nan 8.250 nan 0.000 0.458 11 T N 0.077 114.621 114.554 -0.017 0.000 2.929 11 T HA -0.067 4.284 4.350 0.002 0.000 0.271 11 T C 0.838 175.412 174.700 -0.210 0.000 1.085 11 T CA 1.060 63.035 62.100 -0.207 0.000 1.125 11 T CB -0.268 68.370 68.868 -0.383 0.000 0.874 11 T HN 0.397 nan 8.240 nan 0.000 0.494 12 F N 0.757 120.827 119.950 0.199 0.000 2.776 12 F HA 0.367 4.895 4.527 0.002 0.000 0.300 12 F C 1.164 177.113 175.800 0.249 0.000 1.116 12 F CA -0.376 57.758 58.000 0.223 0.000 1.375 12 F CB 0.247 39.381 39.000 0.224 0.000 1.109 12 F HN 0.067 nan 8.300 nan 0.000 0.585 13 E N 0.159 120.567 120.200 0.346 0.000 2.343 13 E HA 0.006 4.357 4.350 0.002 0.000 0.269 13 E C -0.602 176.203 176.600 0.342 0.000 1.047 13 E CA -0.506 56.080 56.400 0.310 0.000 0.874 13 E CB 0.949 30.778 29.700 0.215 0.000 1.033 13 E HN 0.215 nan 8.360 nan 0.000 0.409 14 W N 3.960 125.310 121.300 0.083 0.000 2.316 14 W HA 0.191 4.852 4.660 0.002 0.000 0.321 14 W C -1.776 174.773 176.519 0.049 0.000 1.203 14 W CA -1.935 55.447 57.345 0.060 0.000 1.214 14 W CB 1.000 30.494 29.460 0.056 0.000 1.169 14 W HN 0.425 nan 8.180 nan 0.000 0.561 15 P HA -0.047 nan 4.420 nan 0.000 0.267 15 P C -0.234 177.110 177.300 0.074 0.000 1.200 15 P CA 0.193 63.265 63.100 -0.048 0.000 0.772 15 P CB 0.808 32.414 31.700 -0.157 0.000 0.855 16 S N 0.822 116.563 115.700 0.068 0.000 2.579 16 S HA 0.029 4.500 4.470 0.002 0.000 0.275 16 S C 0.398 175.048 174.600 0.084 0.000 1.345 16 S CA -0.514 57.739 58.200 0.088 0.000 1.031 16 S CB 0.076 63.318 63.200 0.070 0.000 0.892 16 S HN 0.411 nan 8.310 nan 0.000 0.529 17 K N 2.684 123.141 120.400 0.095 0.000 2.382 17 K HA 0.230 4.551 4.320 0.002 0.000 0.286 17 K C 0.129 176.767 176.600 0.063 0.000 1.062 17 K CA -0.352 55.986 56.287 0.085 0.000 1.000 17 K CB -0.054 32.498 32.500 0.087 0.000 0.954 17 K HN 0.656 nan 8.250 nan 0.000 0.470 18 A N 3.788 126.637 122.820 0.049 0.000 2.584 18 A HA 0.160 4.481 4.320 0.002 0.000 0.239 18 A C 0.236 177.837 177.584 0.029 0.000 1.043 18 A CA 0.453 52.509 52.037 0.032 0.000 0.756 18 A CB -0.013 19.002 19.000 0.024 0.000 0.963 18 A HN 0.882 nan 8.150 nan 0.000 0.511 19 A N 3.142 125.971 122.820 0.014 0.000 2.488 19 A HA 0.517 4.838 4.320 0.002 0.000 0.249 19 A C 1.094 178.670 177.584 -0.013 0.000 1.083 19 A CA 0.248 52.281 52.037 -0.007 0.000 0.768 19 A CB -0.345 18.626 19.000 -0.047 0.000 1.017 19 A HN 1.888 nan 8.150 nan 0.000 0.496 20 G N 0.810 109.604 108.800 -0.009 0.000 2.630 20 G HA2 0.305 4.266 3.960 0.002 0.000 0.236 20 G HA3 0.305 4.266 3.960 0.002 0.000 0.236 20 G C 0.930 175.815 174.900 -0.024 0.000 1.248 20 G CA -0.473 44.622 45.100 -0.008 0.000 0.844 20 G HN 0.764 nan 8.290 nan 0.000 0.588 21 L N 0.487 121.701 121.223 -0.014 0.000 2.079 21 L HA -0.136 4.205 4.340 0.002 0.000 0.210 21 L C 2.809 179.664 176.870 -0.026 0.000 1.081 21 L CA 1.520 56.350 54.840 -0.017 0.000 0.752 21 L CB -0.347 41.709 42.059 -0.005 0.000 0.896 21 L HN 0.573 nan 8.230 nan 0.000 0.433 22 E N 0.129 120.316 120.200 -0.022 0.000 2.047 22 E HA -0.215 4.136 4.350 0.002 0.000 0.191 22 E C 1.943 178.515 176.600 -0.047 0.000 0.987 22 E CA 0.872 57.259 56.400 -0.022 0.000 0.799 22 E CB -0.344 29.351 29.700 -0.008 0.000 0.752 22 E HN 0.200 nan 8.360 nan 0.000 0.449 23 L N 0.995 122.174 121.223 -0.074 0.000 2.017 23 L HA -0.230 4.111 4.340 0.002 0.000 0.208 23 L C 2.357 179.104 176.870 -0.205 0.000 1.073 23 L CA 1.890 56.636 54.840 -0.157 0.000 0.745 23 L CB -0.697 41.241 42.059 -0.201 0.000 0.894 23 L HN 0.066 nan 8.230 nan 0.000 0.432 24 Q N 0.180 119.890 119.800 -0.151 0.000 2.029 24 Q HA -0.315 4.027 4.340 0.002 0.000 0.209 24 Q C 2.229 178.143 176.000 -0.144 0.000 0.999 24 Q CA 2.632 58.351 55.803 -0.140 0.000 0.857 24 Q CB -0.744 27.949 28.738 -0.075 0.000 0.926 24 Q HN 0.690 nan 8.270 nan 0.000 0.415 25 N N -0.522 118.121 118.700 -0.094 0.000 2.069 25 N HA -0.208 4.534 4.740 0.002 0.000 0.191 25 N C 1.607 177.054 175.510 -0.105 0.000 1.031 25 N CA 1.651 54.655 53.050 -0.076 0.000 0.852 25 N CB -0.075 38.396 38.487 -0.027 0.000 1.018 25 N HN 0.418 nan 8.380 nan 0.000 0.423 26 E N 0.397 120.549 120.200 -0.080 0.000 2.070 26 E HA -0.168 4.183 4.350 0.002 0.000 0.197 26 E C 2.150 178.658 176.600 -0.153 0.000 1.004 26 E CA 1.180 57.571 56.400 -0.015 0.000 0.805 26 E CB -0.031 29.725 29.700 0.094 0.000 0.744 26 E HN 0.451 nan 8.360 nan 0.000 0.451 27 I N 0.744 121.072 120.570 -0.402 0.000 2.286 27 I HA -0.215 3.956 4.170 0.002 0.000 0.245 27 I C 2.247 178.046 176.117 -0.530 0.000 1.104 27 I CA 0.965 61.846 61.300 -0.697 0.000 1.397 27 I CB -0.143 37.369 38.000 -0.813 0.000 1.072 27 I HN 0.106 nan 8.210 nan 0.000 0.417 28 E N 0.369 120.329 120.200 -0.401 0.000 2.085 28 E HA -0.252 4.099 4.350 0.002 0.000 0.194 28 E C 2.223 178.318 176.600 -0.842 0.000 0.994 28 E CA 1.040 57.120 56.400 -0.534 0.000 0.801 28 E CB 0.016 29.459 29.700 -0.430 0.000 0.743 28 E HN 0.420 nan 8.360 nan 0.000 0.453 29 Q N -0.271 119.254 119.800 -0.459 0.000 2.167 29 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 29 Q C 2.014 177.969 176.000 -0.075 0.000 0.970 29 Q CA 0.903 56.573 55.803 -0.222 0.000 0.855 29 Q CB -0.315 28.411 28.738 -0.020 0.000 0.911 29 Q HN 0.320 nan 8.270 nan 0.000 0.438 30 F N 0.329 120.152 119.950 -0.212 0.000 2.134 30 F HA -0.261 4.267 4.527 0.002 0.000 0.299 30 F C 1.797 177.582 175.800 -0.025 0.000 1.097 30 F CA 1.225 59.153 58.000 -0.121 0.000 1.264 30 F CB -0.228 38.610 39.000 -0.270 0.000 1.001 30 F HN -0.020 nan 8.300 nan 0.000 0.479 31 Y N -0.581 119.654 120.300 -0.109 0.000 2.242 31 Y HA -0.209 4.342 4.550 0.002 0.000 0.291 31 Y C 2.374 178.269 175.900 -0.009 0.000 1.137 31 Y CA 1.014 59.050 58.100 -0.107 0.000 1.181 31 Y CB -1.409 37.045 38.460 -0.011 0.000 0.989 31 Y HN 0.129 nan 8.280 nan 0.000 0.527 32 Y N -0.299 120.053 120.300 0.085 0.000 2.242 32 Y HA -0.148 4.403 4.550 0.002 0.000 0.291 32 Y C 2.459 178.320 175.900 -0.065 0.000 1.137 32 Y CA 0.701 58.810 58.100 0.014 0.000 1.181 32 Y CB -0.934 37.542 38.460 0.027 0.000 0.989 32 Y HN 0.056 nan 8.280 nan 0.000 0.527 33 R N -0.033 120.506 120.500 0.066 0.000 2.090 33 R HA -0.125 4.216 4.340 0.002 0.000 0.228 33 R C 2.241 178.460 176.300 -0.135 0.000 1.110 33 R CA 1.094 57.166 56.100 -0.046 0.000 0.973 33 R CB -0.250 30.024 30.300 -0.043 0.000 0.869 33 R HN 0.380 nan 8.270 nan 0.000 0.440 34 E N 0.837 120.899 120.200 -0.230 0.000 2.058 34 E HA -0.228 4.123 4.350 0.002 0.000 0.194 34 E C 1.920 178.413 176.600 -0.178 0.000 0.997 34 E CA 1.391 57.686 56.400 -0.175 0.000 0.801 34 E CB -0.036 29.537 29.700 -0.211 0.000 0.746 34 E HN 0.339 nan 8.360 nan 0.000 0.450 35 A N 1.211 123.928 122.820 -0.173 0.000 1.883 35 A HA -0.249 4.072 4.320 0.002 0.000 0.217 35 A C 2.158 179.569 177.584 -0.288 0.000 1.186 35 A CA 1.617 53.497 52.037 -0.262 0.000 0.624 35 A CB -0.605 18.357 19.000 -0.063 0.000 0.822 35 A HN 0.300 nan 8.150 nan 0.000 0.444 36 Q N -0.379 119.269 119.800 -0.254 0.000 2.061 36 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 36 Q C 2.265 177.958 176.000 -0.512 0.000 0.984 36 Q CA 1.569 57.101 55.803 -0.451 0.000 0.846 36 Q CB -0.491 28.044 28.738 -0.338 0.000 0.902 36 Q HN 0.746 nan 8.270 nan 0.000 0.421 37 L N 0.250 121.303 121.223 -0.284 0.000 2.013 37 L HA -0.250 4.091 4.340 0.002 0.000 0.212 37 L C 2.555 179.257 176.870 -0.282 0.000 1.073 37 L CA 1.152 55.877 54.840 -0.192 0.000 0.753 37 L CB -0.627 41.409 42.059 -0.039 0.000 0.890 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 L N -0.560 120.425 121.223 -0.396 0.000 2.027 38 L HA -0.218 4.123 4.340 0.002 0.000 0.206 38 L C 2.222 178.910 176.870 -0.304 0.000 1.074 38 L CA 1.148 55.696 54.840 -0.487 0.000 0.745 38 L CB -0.576 41.018 42.059 -0.775 0.000 0.898 38 L HN 0.274 nan 8.230 nan 0.000 0.433 39 D N -1.239 119.023 120.400 -0.231 0.000 2.263 39 D HA -0.153 4.488 4.640 0.002 0.000 0.208 39 D C 1.712 178.051 176.300 0.065 0.000 0.971 39 D CA 1.117 55.087 54.000 -0.049 0.000 0.867 39 D CB -0.118 40.666 40.800 -0.027 0.000 0.929 39 D HN 0.363 nan 8.370 nan 0.000 0.492 40 H N -0.114 118.872 119.070 -0.139 0.000 2.551 40 H HA 0.296 4.853 4.556 0.002 0.000 0.271 40 H C 0.274 175.478 175.328 -0.206 0.000 0.984 40 H CA -0.105 55.866 56.048 -0.128 0.000 1.164 40 H CB 0.170 29.877 29.762 -0.092 0.000 1.437 40 H HN 0.026 nan 8.280 nan 0.000 0.550 41 R N -0.411 119.919 120.500 -0.282 0.000 3.525 41 R HA -0.150 4.191 4.340 0.002 0.000 0.276 41 R C 0.065 176.027 176.300 -0.564 0.000 1.116 41 R CA 0.582 56.248 56.100 -0.723 0.000 0.745 41 R CB -2.157 27.925 30.300 -0.363 0.000 1.185 41 R HN 0.307 nan 8.270 nan 0.000 0.454 42 A N 0.432 123.049 122.820 -0.339 0.000 3.056 42 A HA 0.284 4.605 4.320 0.002 0.000 0.274 42 A C 0.827 178.372 177.584 -0.065 0.000 1.661 42 A CA -0.394 51.566 52.037 -0.129 0.000 1.363 42 A CB -0.441 18.542 19.000 -0.027 0.000 1.139 42 A HN 0.460 nan 8.150 nan 0.000 0.598 43 Y N 0.168 120.519 120.300 0.085 0.000 2.181 43 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 43 Y C 2.338 178.336 175.900 0.164 0.000 1.146 43 Y CA 1.947 60.109 58.100 0.105 0.000 1.164 43 Y CB 0.034 38.525 38.460 0.053 0.000 0.982 43 Y HN 0.589 nan 8.280 nan 0.000 0.515 44 E N 0.114 120.474 120.200 0.266 0.000 2.047 44 E HA -0.198 4.153 4.350 0.002 0.000 0.191 44 E C 2.388 179.118 176.600 0.216 0.000 0.987 44 E CA 1.168 57.704 56.400 0.228 0.000 0.799 44 E CB -0.311 29.485 29.700 0.160 0.000 0.752 44 E HN 0.423 nan 8.360 nan 0.000 0.449 45 A N 0.345 123.259 122.820 0.156 0.000 1.883 45 A HA -0.221 4.100 4.320 0.002 0.000 0.217 45 A C 1.986 179.639 177.584 0.116 0.000 1.186 45 A CA 1.616 53.719 52.037 0.111 0.000 0.624 45 A CB -1.189 17.858 19.000 0.079 0.000 0.822 45 A HN 0.576 nan 8.150 nan 0.000 0.444 46 W N -0.307 120.987 121.300 -0.011 0.000 2.338 46 W HA -0.225 4.436 4.660 0.001 0.000 0.304 46 W C 1.785 178.303 176.519 -0.002 0.000 1.212 46 W CA 1.927 59.245 57.345 -0.045 0.000 1.264 46 W CB -0.556 28.842 29.460 -0.104 0.000 1.142 46 W HN 0.355 nan 8.180 nan 0.000 0.512 47 F N 1.410 121.259 119.950 -0.169 0.000 2.216 47 F HA -0.129 4.399 4.527 0.001 0.000 0.300 47 F C 2.265 177.895 175.800 -0.282 0.000 1.085 47 F CA 2.185 59.964 58.000 -0.370 0.000 1.326 47 F CB -0.989 37.933 39.000 -0.130 0.000 1.027 47 F HN -0.064 nan 8.300 nan 0.000 0.497 48 A N 0.412 123.117 122.820 -0.191 0.000 2.076 48 A HA -0.157 4.164 4.320 0.002 0.000 0.220 48 A C 2.226 179.668 177.584 -0.236 0.000 1.160 48 A CA 1.684 53.608 52.037 -0.188 0.000 0.653 48 A CB -1.175 17.802 19.000 -0.039 0.000 0.801 48 A HN 0.510 nan 8.150 nan 0.000 0.455 49 L N -0.627 120.415 121.223 -0.303 0.000 2.291 49 L HA 0.025 4.366 4.340 0.002 0.000 0.214 49 L C 0.343 177.066 176.870 -0.244 0.000 1.120 49 L CA 0.017 54.735 54.840 -0.203 0.000 0.799 49 L CB -0.538 41.404 42.059 -0.195 0.000 0.925 49 L HN 0.285 nan 8.230 nan 0.000 0.446 50 L N 0.661 121.604 121.223 -0.467 0.000 2.319 50 L HA 0.129 4.470 4.340 0.002 0.000 0.280 50 L C 0.144 176.894 176.870 -0.200 0.000 1.099 50 L CA -0.415 54.208 54.840 -0.362 0.000 0.828 50 L CB 0.385 42.108 42.059 -0.561 0.000 1.150 50 L HN -0.004 nan 8.230 nan 0.000 0.442 51 D N 2.760 123.101 120.400 -0.097 0.000 2.400 51 D HA -0.014 4.627 4.640 0.002 0.000 0.238 51 D C 1.014 177.245 176.300 -0.115 0.000 1.157 51 D CA 0.059 54.001 54.000 -0.096 0.000 0.889 51 D CB 1.154 41.925 40.800 -0.048 0.000 1.199 51 D HN 0.404 nan 8.370 nan 0.000 0.436 52 K N 0.980 121.216 120.400 -0.273 0.000 2.283 52 K HA -0.123 4.199 4.320 0.002 0.000 0.202 52 K C 0.879 177.394 176.600 -0.141 0.000 1.048 52 K CA 0.849 56.864 56.287 -0.453 0.000 0.948 52 K CB 0.119 32.364 32.500 -0.425 0.000 0.742 52 K HN 0.479 nan 8.250 nan 0.000 0.458 53 D N 0.645 121.008 120.400 -0.062 0.000 2.325 53 D HA -0.043 4.598 4.640 0.002 0.000 0.225 53 D C 0.520 176.868 176.300 0.079 0.000 1.096 53 D CA -0.436 53.568 54.000 0.008 0.000 0.844 53 D CB -0.534 40.261 40.800 -0.010 0.000 0.925 53 D HN -0.046 nan 8.370 nan 0.000 0.513 54 I N 2.117 122.751 120.570 0.107 0.000 2.906 54 I HA -0.077 4.094 4.170 0.002 0.000 0.301 54 I C -0.128 176.146 176.117 0.261 0.000 1.221 54 I CA 0.441 61.844 61.300 0.171 0.000 1.435 54 I CB 0.004 38.100 38.000 0.162 0.000 1.345 54 I HN 0.137 nan 8.210 nan 0.000 0.558 55 H N 7.998 127.164 119.070 0.160 0.000 2.551 55 H HA 0.221 4.778 4.556 0.002 0.000 0.321 55 H C -1.841 173.655 175.328 0.280 0.000 1.028 55 H CA -0.873 55.287 56.048 0.188 0.000 1.215 55 H CB 0.719 30.543 29.762 0.103 0.000 1.414 55 H HN 0.688 nan 8.280 nan 0.000 0.480 56 Y N 7.241 127.533 120.300 -0.013 0.000 2.356 56 Y HA 0.290 4.841 4.550 0.002 0.000 0.334 56 Y C -1.910 174.023 175.900 0.055 0.000 0.958 56 Y CA -0.946 57.171 58.100 0.028 0.000 1.196 56 Y CB 0.496 39.031 38.460 0.124 0.000 1.137 56 Y HN 0.540 nan 8.280 nan 0.000 0.485 57 F N 8.136 127.887 119.950 -0.330 0.000 2.547 57 F HA 0.574 5.102 4.527 0.002 0.000 0.316 57 F C -1.569 174.170 175.800 -0.102 0.000 1.121 57 F CA -1.527 56.357 58.000 -0.194 0.000 0.911 57 F CB 1.731 40.487 39.000 -0.407 0.000 1.179 57 F HN 0.476 nan 8.300 nan 0.000 0.443 58 M N 10.049 129.431 119.600 -0.364 0.000 2.007 58 M HA 0.426 4.907 4.480 0.002 0.000 0.285 58 M C -2.927 173.074 176.300 -0.498 0.000 0.893 58 M CA -1.891 53.186 55.300 -0.373 0.000 0.925 58 M CB 1.475 34.121 32.600 0.078 0.000 1.568 58 M HN 0.284 nan 8.290 nan 0.000 0.414 59 P HA 0.179 nan 4.420 nan 0.000 0.274 59 P C -0.746 176.483 177.300 -0.118 0.000 1.246 59 P CA -0.248 62.581 63.100 -0.452 0.000 0.795 59 P CB 0.794 32.312 31.700 -0.303 0.000 1.006 60 L N 1.055 122.194 121.223 -0.140 0.000 2.464 60 L HA 0.350 4.691 4.340 0.002 0.000 0.264 60 L C 1.264 178.129 176.870 -0.009 0.000 1.199 60 L CA 0.033 54.774 54.840 -0.165 0.000 0.818 60 L CB -0.034 41.911 42.059 -0.190 0.000 1.102 60 L HN 0.422 nan 8.230 nan 0.000 0.473 61 R N 0.294 120.760 120.500 -0.056 0.000 2.621 61 R HA 0.581 4.922 4.340 0.002 0.000 0.284 61 R C -1.157 175.048 176.300 -0.157 0.000 0.998 61 R CA -0.386 55.566 56.100 -0.248 0.000 0.895 61 R CB 2.110 32.210 30.300 -0.333 0.000 1.195 61 R HN 0.827 nan 8.270 nan 0.000 0.450 62 T N -0.341 114.103 114.554 -0.185 0.000 2.896 62 T HA 0.436 4.787 4.350 0.002 0.000 0.297 62 T C -0.795 173.844 174.700 -0.101 0.000 1.108 62 T CA -1.117 60.922 62.100 -0.102 0.000 1.004 62 T CB 1.458 70.287 68.868 -0.064 0.000 1.159 62 T HN 0.473 nan 8.240 nan 0.000 0.499 63 N N 2.477 121.139 118.700 -0.063 0.000 2.411 63 N HA 0.334 5.075 4.740 0.002 0.000 0.259 63 N C -0.513 174.975 175.510 -0.035 0.000 1.103 63 N CA -0.496 52.524 53.050 -0.050 0.000 0.954 63 N CB 0.687 39.152 38.487 -0.036 0.000 1.085 63 N HN 0.399 nan 8.380 nan 0.000 0.485 64 R N 1.664 122.144 120.500 -0.032 0.000 2.686 64 R HA 0.422 4.763 4.340 0.002 0.000 0.283 64 R C 0.307 176.603 176.300 -0.006 0.000 0.978 64 R CA -0.836 55.255 56.100 -0.015 0.000 0.897 64 R CB 1.442 31.735 30.300 -0.012 0.000 1.192 64 R HN 0.400 nan 8.270 nan 0.000 0.457 65 M N 2.471 122.072 119.600 0.002 0.000 2.250 65 M HA 0.052 4.533 4.480 0.002 0.000 0.325 65 M C 1.956 178.266 176.300 0.016 0.000 1.084 65 M CA 0.279 55.584 55.300 0.008 0.000 1.161 65 M CB -0.046 32.560 32.600 0.011 0.000 1.481 65 M HN 0.598 nan 8.290 nan 0.000 0.449 66 I N 1.537 122.120 120.570 0.021 0.000 2.185 66 I HA -0.339 3.832 4.170 0.002 0.000 0.246 66 I C 2.126 178.269 176.117 0.043 0.000 1.088 66 I CA 1.361 62.681 61.300 0.034 0.000 1.347 66 I CB -0.356 37.667 38.000 0.039 0.000 1.041 66 I HN 0.607 nan 8.210 nan 0.000 0.415 67 R N 0.949 121.470 120.500 0.037 0.000 2.285 67 R HA -0.061 4.280 4.340 0.002 0.000 0.213 67 R C 0.731 177.055 176.300 0.039 0.000 1.068 67 R CA 0.785 56.909 56.100 0.039 0.000 1.004 67 R CB -0.564 29.754 30.300 0.030 0.000 0.873 67 R HN 0.540 nan 8.270 nan 0.000 0.467 68 E N -0.591 119.630 120.200 0.036 0.000 2.685 68 E HA 0.145 4.496 4.350 0.002 0.000 0.208 68 E C 1.206 177.831 176.600 0.041 0.000 0.996 68 E CA -0.159 56.263 56.400 0.036 0.000 1.054 68 E CB 0.793 30.508 29.700 0.026 0.000 1.075 68 E HN 0.255 nan 8.360 nan 0.000 0.460 69 G N 2.311 111.142 108.800 0.051 0.000 2.507 69 G HA2 -0.331 3.630 3.960 0.002 0.000 0.221 69 G HA3 -0.331 3.630 3.960 0.002 0.000 0.221 69 G C 1.461 176.408 174.900 0.078 0.000 1.119 69 G CA 0.929 46.065 45.100 0.060 0.000 0.751 69 G HN 0.346 nan 8.290 nan 0.000 0.574 70 E N 0.698 120.947 120.200 0.082 0.000 2.472 70 E HA -0.036 4.316 4.350 0.002 0.000 0.200 70 E C 1.798 178.456 176.600 0.096 0.000 1.046 70 E CA 0.417 56.874 56.400 0.095 0.000 0.871 70 E CB -0.329 29.422 29.700 0.085 0.000 0.806 70 E HN 0.508 nan 8.360 nan 0.000 0.533 71 L N 0.513 121.780 121.223 0.073 0.000 2.728 71 L HA 0.218 4.559 4.340 0.002 0.000 0.238 71 L C 2.218 179.115 176.870 0.045 0.000 1.143 71 L CA -0.059 54.819 54.840 0.063 0.000 0.937 71 L CB 0.004 42.088 42.059 0.042 0.000 1.225 71 L HN 0.072 nan 8.230 nan 0.000 0.507 72 E N 0.928 121.150 120.200 0.037 0.000 2.097 72 E HA -0.179 4.172 4.350 0.002 0.000 0.196 72 E C -0.172 176.322 176.600 -0.176 0.000 1.000 72 E CA 1.431 57.779 56.400 -0.087 0.000 0.804 72 E CB 0.177 29.802 29.700 -0.124 0.000 0.740 72 E HN 0.350 nan 8.360 nan 0.000 0.454 73 Y N 0.183 120.503 120.300 0.032 0.000 2.487 73 Y HA 0.200 4.751 4.550 0.002 0.000 0.337 73 Y C 0.453 176.382 175.900 0.048 0.000 1.076 73 Y CA -0.845 57.273 58.100 0.030 0.000 1.115 73 Y CB 1.682 40.166 38.460 0.040 0.000 1.235 73 Y HN -0.041 nan 8.280 nan 0.000 0.468 74 S N 0.559 116.390 115.700 0.219 0.000 2.576 74 S HA 0.473 4.944 4.470 0.002 0.000 0.272 74 S C 0.360 175.101 174.600 0.234 0.000 1.352 74 S CA -0.264 58.039 58.200 0.172 0.000 1.021 74 S CB 0.667 63.941 63.200 0.123 0.000 0.887 74 S HN 0.922 nan 8.310 nan 0.000 0.542 75 G N -0.342 108.565 108.800 0.178 0.000 2.613 75 G HA2 0.287 4.248 3.960 0.002 0.000 0.303 75 G HA3 0.287 4.248 3.960 0.002 0.000 0.303 75 G C 0.340 175.317 174.900 0.129 0.000 1.312 75 G CA -0.504 44.687 45.100 0.152 0.000 1.036 75 G HN 0.769 nan 8.290 nan 0.000 0.513 76 D N -0.910 119.521 120.400 0.053 0.000 2.158 76 D HA -0.110 4.531 4.640 0.002 0.000 0.197 76 D C 1.525 177.816 176.300 -0.015 0.000 0.995 76 D CA 1.086 55.067 54.000 -0.032 0.000 0.846 76 D CB 0.313 41.086 40.800 -0.044 0.000 0.941 76 D HN 0.288 nan 8.370 nan 0.000 0.456 77 Q N 0.680 120.493 119.800 0.021 0.000 2.198 77 Q HA 0.112 4.453 4.340 0.002 0.000 0.209 77 Q C -0.494 175.534 176.000 0.046 0.000 0.848 77 Q CA 0.036 55.853 55.803 0.025 0.000 0.974 77 Q CB 0.901 29.649 28.738 0.017 0.000 1.115 77 Q HN 0.297 nan 8.270 nan 0.000 0.494 78 D N 0.138 120.582 120.400 0.073 0.000 2.387 78 D HA 0.313 4.954 4.640 0.002 0.000 0.255 78 D C 0.576 176.930 176.300 0.091 0.000 1.081 78 D CA -0.614 53.433 54.000 0.077 0.000 0.994 78 D CB 1.325 42.177 40.800 0.087 0.000 1.127 78 D HN -0.042 nan 8.370 nan 0.000 0.513 79 L N 0.362 121.622 121.223 0.060 0.000 2.499 79 L HA 0.341 4.682 4.340 0.002 0.000 0.281 79 L C 0.538 177.432 176.870 0.040 0.000 1.234 79 L CA 0.255 55.123 54.840 0.045 0.000 0.839 79 L CB 0.177 42.239 42.059 0.004 0.000 1.104 79 L HN 0.431 nan 8.230 nan 0.000 0.500 80 A N 0.357 123.191 122.820 0.023 0.000 2.583 80 A HA 0.450 4.771 4.320 0.002 0.000 0.289 80 A C 0.232 177.725 177.584 -0.152 0.000 1.151 80 A CA -0.623 51.386 52.037 -0.047 0.000 0.695 80 A CB 0.904 20.031 19.000 0.212 0.000 1.290 80 A HN 0.770 nan 8.150 nan 0.000 0.419 81 H N -0.658 118.371 119.070 -0.068 0.000 2.395 81 H HA 0.193 4.750 4.556 0.002 0.000 0.299 81 H C -0.509 174.541 175.328 -0.463 0.000 1.070 81 H CA 1.538 57.438 56.048 -0.247 0.000 1.356 81 H CB 0.016 29.628 29.762 -0.250 0.000 1.401 81 H HN 0.470 nan 8.280 nan 0.000 0.524 82 F N -0.367 119.700 119.950 0.194 0.000 2.601 82 F HA 0.303 4.831 4.527 0.002 0.000 0.309 82 F C -0.621 175.364 175.800 0.309 0.000 1.089 82 F CA -0.999 57.154 58.000 0.255 0.000 0.940 82 F CB 2.584 41.792 39.000 0.347 0.000 1.273 82 F HN -0.232 nan 8.300 nan 0.000 0.450 83 D N 2.056 122.790 120.400 0.556 0.000 2.584 83 D HA 0.163 4.804 4.640 0.002 0.000 0.238 83 D C -1.318 175.246 176.300 0.440 0.000 1.302 83 D CA -0.176 54.138 54.000 0.524 0.000 0.884 83 D CB 0.558 41.641 40.800 0.471 0.000 1.456 83 D HN 0.355 nan 8.370 nan 0.000 0.528 84 E N 0.632 121.109 120.200 0.463 0.000 2.227 84 E HA 0.524 4.875 4.350 0.002 0.000 0.268 84 E C 0.446 177.261 176.600 0.359 0.000 0.907 84 E CA -0.630 56.002 56.400 0.387 0.000 0.786 84 E CB 1.838 31.758 29.700 0.367 0.000 1.191 84 E HN 0.432 nan 8.360 nan 0.000 0.411 85 T N -2.543 112.180 114.554 0.281 0.000 2.889 85 T HA 0.198 4.549 4.350 0.002 0.000 0.278 85 T C 1.099 175.951 174.700 0.254 0.000 0.995 85 T CA -0.513 61.743 62.100 0.259 0.000 0.966 85 T CB 1.117 70.110 68.868 0.209 0.000 1.237 85 T HN 0.538 nan 8.240 nan 0.000 0.591 86 H N -0.132 119.034 119.070 0.160 0.000 2.387 86 H HA -0.075 4.482 4.556 0.002 0.000 0.299 86 H C 1.885 177.390 175.328 0.293 0.000 1.090 86 H CA 2.225 58.384 56.048 0.185 0.000 1.332 86 H CB 0.110 29.914 29.762 0.071 0.000 1.386 86 H HN 0.879 nan 8.280 nan 0.000 0.516 87 E N 0.245 120.618 120.200 0.288 0.000 2.047 87 E HA -0.137 4.215 4.350 0.002 0.000 0.191 87 E C 2.194 178.912 176.600 0.196 0.000 0.987 87 E CA 1.916 58.453 56.400 0.229 0.000 0.799 87 E CB -0.029 29.778 29.700 0.178 0.000 0.752 87 E HN 0.583 nan 8.360 nan 0.000 0.449 88 T N -0.804 113.854 114.554 0.174 0.000 2.821 88 T HA -0.116 4.235 4.350 0.002 0.000 0.267 88 T C 1.998 176.769 174.700 0.117 0.000 1.046 88 T CA 1.029 63.217 62.100 0.146 0.000 1.139 88 T CB -0.113 68.854 68.868 0.166 0.000 0.871 88 T HN 0.019 nan 8.240 nan 0.000 0.454 89 M N 0.195 119.872 119.600 0.128 0.000 2.159 89 M HA 0.046 4.527 4.480 0.002 0.000 0.263 89 M C 2.159 178.375 176.300 -0.139 0.000 1.063 89 M CA 1.236 56.581 55.300 0.075 0.000 1.110 89 M CB -1.325 31.358 32.600 0.139 0.000 1.374 89 M HN 0.417 nan 8.290 nan 0.000 0.411 90 Y N 1.173 121.250 120.300 -0.372 0.000 2.114 90 Y HA -0.185 4.365 4.550 0.001 0.000 0.282 90 Y C 2.324 177.989 175.900 -0.392 0.000 1.165 90 Y CA 1.986 59.651 58.100 -0.725 0.000 1.148 90 Y CB -0.961 37.251 38.460 -0.413 0.000 0.972 90 Y HN 0.255 nan 8.280 nan 0.000 0.504 91 G N -0.130 108.529 108.800 -0.235 0.000 2.442 91 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 91 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 91 G C 1.785 176.549 174.900 -0.226 0.000 1.141 91 G CA 0.969 45.926 45.100 -0.238 0.000 0.763 91 G HN 0.407 nan 8.290 nan 0.000 0.554 92 R N -0.377 120.048 120.500 -0.124 0.000 2.092 92 R HA 0.052 4.393 4.340 0.002 0.000 0.231 92 R C 2.449 178.711 176.300 -0.064 0.000 1.119 92 R CA 0.755 56.846 56.100 -0.016 0.000 0.970 92 R CB -0.246 30.165 30.300 0.185 0.000 0.864 92 R HN 0.273 nan 8.270 nan 0.000 0.440 93 I N 0.665 121.092 120.570 -0.239 0.000 2.202 93 I HA -0.222 3.949 4.170 0.002 0.000 0.242 93 I C 2.434 178.334 176.117 -0.361 0.000 1.091 93 I CA 1.309 62.412 61.300 -0.328 0.000 1.368 93 I CB -0.814 36.860 38.000 -0.543 0.000 1.058 93 I HN 0.118 nan 8.210 nan 0.000 0.410 94 R N 1.349 121.540 120.500 -0.514 0.000 2.103 94 R HA -0.237 4.104 4.340 0.002 0.000 0.242 94 R C 2.347 178.485 176.300 -0.269 0.000 1.142 94 R CA 1.983 57.832 56.100 -0.419 0.000 0.960 94 R CB -0.198 29.792 30.300 -0.517 0.000 0.858 94 R HN 0.290 nan 8.270 nan 0.000 0.439 95 K N -0.473 119.786 120.400 -0.236 0.000 2.057 95 K HA -0.088 4.233 4.320 0.002 0.000 0.206 95 K C 1.859 178.333 176.600 -0.211 0.000 1.050 95 K CA 1.465 57.632 56.287 -0.199 0.000 0.935 95 K CB -0.197 32.208 32.500 -0.157 0.000 0.715 95 K HN 0.148 nan 8.250 nan 0.000 0.439 96 V N 1.652 121.428 119.914 -0.230 0.000 2.626 96 V HA -0.145 3.976 4.120 0.002 0.000 0.252 96 V C 1.755 177.709 176.094 -0.233 0.000 1.067 96 V CA 2.294 64.417 62.300 -0.295 0.000 1.081 96 V CB -0.335 31.186 31.823 -0.504 0.000 0.686 96 V HN 0.741 nan 8.190 nan 0.000 0.468 97 T N -2.646 111.801 114.554 -0.179 0.000 3.169 97 T HA 0.134 4.485 4.350 0.002 0.000 0.250 97 T C 0.869 175.516 174.700 -0.088 0.000 1.111 97 T CA 0.625 62.687 62.100 -0.065 0.000 1.010 97 T CB -0.054 68.805 68.868 -0.014 0.000 0.984 97 T HN 0.353 nan 8.240 nan 0.000 0.537 98 S N 0.729 116.339 115.700 -0.149 0.000 2.525 98 S HA 0.214 4.685 4.470 0.002 0.000 0.278 98 S C 0.782 175.257 174.600 -0.210 0.000 1.234 98 S CA -0.690 57.403 58.200 -0.178 0.000 1.058 98 S CB 0.673 63.739 63.200 -0.224 0.000 0.983 98 S HN 0.189 nan 8.310 nan 0.000 0.495 99 D N 2.560 122.849 120.400 -0.184 0.000 2.309 99 D HA -0.083 4.558 4.640 0.002 0.000 0.212 99 D C 1.507 177.563 176.300 -0.406 0.000 0.968 99 D CA 1.219 55.108 54.000 -0.185 0.000 0.882 99 D CB 0.050 40.791 40.800 -0.098 0.000 0.918 99 D HN 0.501 nan 8.370 nan 0.000 0.503 100 V N -2.817 116.734 119.914 -0.606 0.000 3.214 100 V HA 0.468 4.589 4.120 0.002 0.000 0.330 100 V C 0.944 176.195 176.094 -1.404 0.000 1.403 100 V CA -0.238 61.306 62.300 -1.261 0.000 1.143 100 V CB 0.415 31.843 31.823 -0.659 0.000 1.098 100 V HN -0.050 nan 8.190 nan 0.000 0.463 101 G N 0.147 108.462 108.800 -0.810 0.000 2.807 101 G HA2 0.321 4.282 3.960 0.002 0.000 0.316 101 G HA3 0.321 4.282 3.960 0.002 0.000 0.316 101 G C 0.213 174.886 174.900 -0.379 0.000 0.900 101 G CA -0.461 44.319 45.100 -0.532 0.000 1.499 101 G HN 0.608 nan 8.290 nan 0.000 0.484 102 W N 2.267 123.553 121.300 -0.023 0.000 2.358 102 W HA -0.050 4.611 4.660 0.002 0.000 0.303 102 W C 2.518 179.025 176.519 -0.019 0.000 1.208 102 W CA 0.724 58.059 57.345 -0.017 0.000 1.274 102 W CB -0.058 29.393 29.460 -0.014 0.000 1.138 102 W HN 0.546 nan 8.180 nan 0.000 0.515 103 A N 0.404 123.316 122.820 0.153 0.000 1.948 103 A HA -0.201 4.120 4.320 0.002 0.000 0.220 103 A C 1.612 179.216 177.584 0.035 0.000 1.177 103 A CA 1.796 53.876 52.037 0.071 0.000 0.636 103 A CB -0.390 18.622 19.000 0.020 0.000 0.815 103 A HN 0.188 nan 8.150 nan 0.000 0.449 104 E N -0.703 119.497 120.200 0.001 0.000 2.685 104 E HA 0.153 4.505 4.350 0.002 0.000 0.208 104 E C -0.917 175.698 176.600 0.026 0.000 0.996 104 E CA -0.122 56.280 56.400 0.003 0.000 1.054 104 E CB 0.031 29.705 29.700 -0.045 0.000 1.075 104 E HN 0.451 nan 8.360 nan 0.000 0.460 105 N N 1.442 120.177 118.700 0.057 0.000 2.577 105 N HA 0.255 4.996 4.740 0.002 0.000 0.275 105 N C -2.898 172.713 175.510 0.168 0.000 1.091 105 N CA -1.772 51.331 53.050 0.088 0.000 0.843 105 N CB 1.408 39.915 38.487 0.033 0.000 1.295 105 N HN -0.236 nan 8.380 nan 0.000 0.530 106 P HA 0.155 nan 4.420 nan 0.000 0.266 106 P C -2.520 174.823 177.300 0.072 0.000 1.195 106 P CA -0.558 62.591 63.100 0.082 0.000 0.768 106 P CB 0.139 31.879 31.700 0.068 0.000 0.838 107 P HA 0.073 nan 4.420 nan 0.000 0.274 107 P C -0.407 176.933 177.300 0.066 0.000 1.237 107 P CA -0.062 63.084 63.100 0.078 0.000 0.793 107 P CB 0.599 32.361 31.700 0.104 0.000 0.977 108 S N 1.302 117.040 115.700 0.063 0.000 2.617 108 S HA 0.293 4.764 4.470 0.002 0.000 0.259 108 S C 0.402 175.039 174.600 0.063 0.000 1.301 108 S CA -0.478 57.752 58.200 0.051 0.000 0.984 108 S CB 0.157 63.377 63.200 0.034 0.000 0.954 108 S HN 0.338 nan 8.310 nan 0.000 0.572 109 R N 1.124 121.662 120.500 0.064 0.000 2.409 109 R HA 0.455 4.796 4.340 0.002 0.000 0.313 109 R C -0.594 175.769 176.300 0.104 0.000 0.953 109 R CA -0.391 55.760 56.100 0.084 0.000 0.849 109 R CB 1.582 31.937 30.300 0.091 0.000 1.171 109 R HN 0.777 nan 8.270 nan 0.000 0.458 110 T N -0.384 114.228 114.554 0.096 0.000 2.908 110 T HA 0.628 4.979 4.350 0.002 0.000 0.290 110 T C -0.490 174.273 174.700 0.105 0.000 1.034 110 T CA -1.069 61.078 62.100 0.079 0.000 1.010 110 T CB 2.206 71.070 68.868 -0.006 0.000 1.068 110 T HN 0.312 nan 8.240 nan 0.000 0.481 111 R N 0.642 121.198 120.500 0.094 0.000 2.513 111 R HA 0.487 4.828 4.340 0.002 0.000 0.301 111 R C -1.682 174.629 176.300 0.019 0.000 0.968 111 R CA -0.658 55.492 56.100 0.082 0.000 0.872 111 R CB 0.524 30.856 30.300 0.053 0.000 1.177 111 R HN 0.874 nan 8.270 nan 0.000 0.444 112 H N 3.773 122.840 119.070 -0.005 0.000 2.690 112 H HA 0.327 4.885 4.556 0.002 0.000 0.280 112 H C -0.775 174.575 175.328 0.037 0.000 1.138 112 H CA -0.520 55.530 56.048 0.002 0.000 1.241 112 H CB 0.784 30.493 29.762 -0.089 0.000 1.394 112 H HN 0.252 nan 8.280 nan 0.000 0.489 113 L N 4.575 125.898 121.223 0.166 0.000 2.281 113 L HA 0.313 4.655 4.340 0.002 0.000 0.285 113 L C -0.781 176.197 176.870 0.180 0.000 1.074 113 L CA -0.292 54.620 54.840 0.120 0.000 0.817 113 L CB 0.567 42.675 42.059 0.081 0.000 1.168 113 L HN 0.348 nan 8.230 nan 0.000 0.434 114 V N 4.815 124.832 119.914 0.172 0.000 2.459 114 V HA 0.739 4.860 4.120 0.002 0.000 0.295 114 V C 0.030 176.267 176.094 0.238 0.000 1.029 114 V CA -0.212 62.230 62.300 0.237 0.000 0.874 114 V CB 1.405 33.418 31.823 0.318 0.000 0.985 114 V HN 0.889 nan 8.190 nan 0.000 0.438 115 S N 2.748 118.564 115.700 0.193 0.000 2.880 115 S HA 0.507 4.978 4.470 0.002 0.000 0.308 115 S C -0.491 174.191 174.600 0.137 0.000 1.195 115 S CA -0.521 57.781 58.200 0.170 0.000 0.866 115 S CB 1.157 64.425 63.200 0.112 0.000 1.254 115 S HN 0.897 nan 8.310 nan 0.000 0.571 116 N N 0.002 118.766 118.700 0.106 0.000 2.727 116 N HA -0.127 4.615 4.740 0.002 0.000 0.249 116 N C -0.734 174.832 175.510 0.093 0.000 1.048 116 N CA 0.771 53.870 53.050 0.080 0.000 0.714 116 N CB -1.770 36.751 38.487 0.058 0.000 0.959 116 N HN 0.319 nan 8.380 nan 0.000 0.544 117 V N 1.095 121.075 119.914 0.110 0.000 2.415 117 V HA 0.196 4.317 4.120 0.002 0.000 0.267 117 V C 0.986 177.121 176.094 0.070 0.000 1.042 117 V CA 0.013 62.387 62.300 0.123 0.000 1.000 117 V CB 0.270 32.178 31.823 0.141 0.000 1.015 117 V HN 0.203 nan 8.190 nan 0.000 0.478 118 I N 5.777 126.391 120.570 0.073 0.000 2.362 118 I HA 0.424 4.596 4.170 0.002 0.000 0.289 118 I C -0.432 175.710 176.117 0.042 0.000 0.994 118 I CA -0.605 60.722 61.300 0.045 0.000 1.158 118 I CB 1.940 39.968 38.000 0.046 0.000 1.315 118 I HN 0.256 nan 8.210 nan 0.000 0.451 119 V N 6.698 126.619 119.914 0.012 0.000 2.417 119 V HA 0.398 4.519 4.120 0.002 0.000 0.291 119 V C -0.097 176.022 176.094 0.043 0.000 1.024 119 V CA -0.694 61.604 62.300 -0.002 0.000 0.861 119 V CB 1.771 33.535 31.823 -0.097 0.000 0.985 119 V HN 0.617 nan 8.190 nan 0.000 0.436 120 K N 3.808 124.262 120.400 0.091 0.000 2.376 120 K HA 0.485 4.806 4.320 0.002 0.000 0.257 120 K C -0.433 176.283 176.600 0.193 0.000 0.939 120 K CA -0.558 55.798 56.287 0.115 0.000 0.809 120 K CB 1.541 34.096 32.500 0.091 0.000 1.121 120 K HN 0.777 nan 8.250 nan 0.000 0.425 121 E N 2.409 122.730 120.200 0.201 0.000 2.313 121 E HA 0.077 4.428 4.350 0.002 0.000 0.276 121 E C 0.126 176.777 176.600 0.085 0.000 1.031 121 E CA -0.455 56.084 56.400 0.232 0.000 0.857 121 E CB 1.168 31.001 29.700 0.220 0.000 1.040 121 E HN 0.667 nan 8.360 nan 0.000 0.408 122 T N -1.077 113.473 114.554 -0.007 0.000 2.852 122 T HA 0.425 4.776 4.350 0.002 0.000 0.281 122 T C 1.269 175.946 174.700 -0.037 0.000 0.993 122 T CA -0.232 61.851 62.100 -0.028 0.000 0.933 122 T CB 1.266 70.092 68.868 -0.070 0.000 1.187 122 T HN 0.442 nan 8.240 nan 0.000 0.559 123 A N 0.504 123.305 122.820 -0.032 0.000 1.883 123 A HA 0.086 4.407 4.320 0.002 0.000 0.217 123 A C 1.594 179.144 177.584 -0.055 0.000 1.186 123 A CA 1.302 53.321 52.037 -0.031 0.000 0.624 123 A CB -1.529 17.456 19.000 -0.024 0.000 0.822 123 A HN 0.829 nan 8.150 nan 0.000 0.444 124 T N 2.761 117.267 114.554 -0.080 0.000 2.769 124 T HA 0.392 4.743 4.350 0.002 0.000 0.293 124 T C -2.509 172.094 174.700 -0.162 0.000 0.931 124 T CA -0.700 61.337 62.100 -0.106 0.000 1.139 124 T CB 0.749 69.552 68.868 -0.108 0.000 0.881 124 T HN 0.149 nan 8.240 nan 0.000 0.532 125 P HA 0.180 nan 4.420 nan 0.000 0.268 125 P C 0.211 177.362 177.300 -0.249 0.000 1.205 125 P CA 0.142 63.150 63.100 -0.154 0.000 0.771 125 P CB 0.338 31.992 31.700 -0.076 0.000 0.858 126 D N -1.307 118.859 120.400 -0.390 0.000 3.006 126 D HA -0.113 4.528 4.640 0.002 0.000 0.205 126 D C -0.496 175.367 176.300 -0.728 0.000 1.075 126 D CA 1.407 55.141 54.000 -0.445 0.000 1.000 126 D CB -1.978 38.731 40.800 -0.152 0.000 1.097 126 D HN 0.344 nan 8.370 nan 0.000 0.426 127 T N 0.362 114.378 114.554 -0.897 0.000 2.824 127 T HA 0.664 5.015 4.350 0.002 0.000 0.282 127 T C -0.246 173.948 174.700 -0.845 0.000 0.993 127 T CA -0.427 61.274 62.100 -0.666 0.000 0.967 127 T CB 1.059 69.748 68.868 -0.298 0.000 0.960 127 T HN -0.071 nan 8.240 nan 0.000 0.441 128 F N 1.166 121.114 119.950 -0.004 0.000 2.540 128 F HA 0.434 4.962 4.527 0.002 0.000 0.317 128 F C 0.526 176.314 175.800 -0.019 0.000 1.104 128 F CA -1.177 56.810 58.000 -0.022 0.000 0.913 128 F CB 1.751 40.713 39.000 -0.064 0.000 1.170 128 F HN 0.396 nan 8.300 nan 0.000 0.450 129 E N 2.451 122.753 120.200 0.170 0.000 2.174 129 E HA 0.587 4.938 4.350 0.002 0.000 0.282 129 E C -1.150 175.522 176.600 0.120 0.000 0.992 129 E CA -0.706 55.765 56.400 0.119 0.000 0.803 129 E CB 2.242 31.996 29.700 0.089 0.000 1.090 129 E HN 0.289 nan 8.360 nan 0.000 0.396 130 V N 2.839 122.826 119.914 0.122 0.000 2.709 130 V HA 0.343 4.464 4.120 0.002 0.000 0.308 130 V C -0.589 175.597 176.094 0.154 0.000 1.062 130 V CA -1.026 61.353 62.300 0.132 0.000 0.901 130 V CB 1.952 33.866 31.823 0.151 0.000 1.003 130 V HN 0.640 nan 8.190 nan 0.000 0.425 131 N N 2.085 120.864 118.700 0.132 0.000 2.354 131 N HA 0.726 5.467 4.740 0.002 0.000 0.287 131 N C -0.659 174.925 175.510 0.123 0.000 1.016 131 N CA -0.191 52.926 53.050 0.112 0.000 0.871 131 N CB 1.801 40.334 38.487 0.077 0.000 1.299 131 N HN 0.931 nan 8.380 nan 0.000 0.482 132 S N 1.739 117.508 115.700 0.116 0.000 2.661 132 S HA 0.895 5.366 4.470 0.002 0.000 0.285 132 S C -1.030 173.637 174.600 0.113 0.000 1.138 132 S CA -0.972 57.293 58.200 0.109 0.000 0.855 132 S CB 1.509 64.747 63.200 0.064 0.000 1.136 132 S HN 0.632 nan 8.310 nan 0.000 0.484 133 A N 0.846 123.733 122.820 0.111 0.000 2.356 133 A HA 0.929 5.250 4.320 0.002 0.000 0.323 133 A C -0.788 176.898 177.584 0.169 0.000 1.119 133 A CA -0.950 51.132 52.037 0.074 0.000 0.790 133 A CB 0.584 19.590 19.000 0.010 0.000 1.273 133 A HN 1.480 nan 8.150 nan 0.000 0.452 134 F N -0.605 119.379 119.950 0.057 0.000 2.613 134 F HA 0.835 5.363 4.527 0.002 0.000 0.314 134 F C -1.152 174.703 175.800 0.092 0.000 1.075 134 F CA -1.294 56.752 58.000 0.077 0.000 0.945 134 F CB 1.286 40.345 39.000 0.099 0.000 1.310 134 F HN 0.360 nan 8.300 nan 0.000 0.467 135 I N 3.293 123.995 120.570 0.221 0.000 2.378 135 I HA 0.396 4.567 4.170 0.002 0.000 0.291 135 I C -1.178 175.151 176.117 0.353 0.000 0.992 135 I CA -0.818 60.614 61.300 0.221 0.000 1.154 135 I CB 2.019 40.088 38.000 0.116 0.000 1.315 135 I HN 0.639 nan 8.210 nan 0.000 0.448 136 L N 7.408 128.890 121.223 0.431 0.000 2.280 136 L HA 0.408 4.749 4.340 0.002 0.000 0.287 136 L C -1.327 175.695 176.870 0.252 0.000 1.023 136 L CA -0.620 54.340 54.840 0.199 0.000 0.819 136 L CB 1.045 43.139 42.059 0.058 0.000 1.212 136 L HN 0.523 nan 8.230 nan 0.000 0.420 137 Y N 5.995 126.309 120.300 0.024 0.000 2.335 137 Y HA 0.478 5.029 4.550 0.002 0.000 0.339 137 Y C -0.561 175.348 175.900 0.015 0.000 0.987 137 Y CA -0.546 57.575 58.100 0.035 0.000 1.140 137 Y CB 0.653 39.120 38.460 0.012 0.000 1.173 137 Y HN 0.485 nan 8.280 nan 0.000 0.486 138 R N 6.758 127.144 120.500 -0.191 0.000 2.439 138 R HA 0.269 4.610 4.340 0.002 0.000 0.310 138 R C -1.739 174.427 176.300 -0.224 0.000 0.955 138 R CA -0.368 55.678 56.100 -0.090 0.000 0.853 138 R CB 1.107 31.433 30.300 0.043 0.000 1.171 138 R HN 0.938 nan 8.270 nan 0.000 0.449 139 N N 3.853 122.508 118.700 -0.075 0.000 2.372 139 N HA 0.309 5.050 4.740 0.002 0.000 0.291 139 N C -1.299 174.214 175.510 0.005 0.000 1.024 139 N CA -0.402 52.622 53.050 -0.043 0.000 0.873 139 N CB 1.913 40.462 38.487 0.104 0.000 1.206 139 N HN 0.569 nan 8.380 nan 0.000 0.486 140 R N 4.473 124.969 120.500 -0.007 0.000 2.621 140 R HA 0.434 4.775 4.340 0.002 0.000 0.292 140 R C 0.731 177.039 176.300 0.013 0.000 0.969 140 R CA -0.357 55.749 56.100 0.009 0.000 0.887 140 R CB 1.008 31.310 30.300 0.004 0.000 1.180 140 R HN 0.734 nan 8.270 nan 0.000 0.450 141 L N 1.006 122.243 121.223 0.023 0.000 5.704 141 L HA -0.493 3.848 4.340 0.002 0.000 0.053 141 L C 1.386 178.267 176.870 0.018 0.000 2.571 141 L CA 1.819 56.672 54.840 0.022 0.000 1.641 141 L CB -0.869 41.201 42.059 0.018 0.000 2.792 141 L HN 0.806 nan 8.230 nan 0.000 0.961 142 E N -0.559 119.648 120.200 0.012 0.000 2.021 142 E HA -0.050 4.301 4.350 0.002 0.000 0.189 142 E C 1.564 178.169 176.600 0.009 0.000 0.980 142 E CA 1.373 57.779 56.400 0.010 0.000 0.803 142 E CB 0.104 29.806 29.700 0.005 0.000 0.766 142 E HN 0.354 nan 8.360 nan 0.000 0.449 143 R N -0.101 120.400 120.500 0.002 0.000 2.526 143 R HA 0.133 4.474 4.340 0.002 0.000 0.346 143 R C -0.095 176.195 176.300 -0.017 0.000 0.926 143 R CA -0.060 56.039 56.100 -0.002 0.000 1.147 143 R CB 0.882 31.180 30.300 -0.004 0.000 1.629 143 R HN 0.118 nan 8.270 nan 0.000 0.516 144 Q N 1.717 121.504 119.800 -0.023 0.000 2.296 144 Q HA 0.272 4.613 4.340 0.002 0.000 0.262 144 Q C -1.103 174.848 176.000 -0.082 0.000 0.981 144 Q CA 0.167 55.943 55.803 -0.046 0.000 0.905 144 Q CB 1.223 29.940 28.738 -0.035 0.000 1.186 144 Q HN -0.140 nan 8.270 nan 0.000 0.399 145 V N 4.911 124.746 119.914 -0.131 0.000 2.531 145 V HA 0.346 4.467 4.120 0.002 0.000 0.301 145 V C -1.020 174.909 176.094 -0.276 0.000 1.034 145 V CA -0.756 61.388 62.300 -0.260 0.000 0.865 145 V CB 2.057 33.720 31.823 -0.267 0.000 0.995 145 V HN 0.837 nan 8.190 nan 0.000 0.424 146 D N 5.476 125.683 120.400 -0.323 0.000 2.481 146 D HA 0.519 5.160 4.640 0.002 0.000 0.246 146 D C -0.656 175.378 176.300 -0.444 0.000 1.109 146 D CA -0.112 53.675 54.000 -0.354 0.000 0.845 146 D CB 2.727 43.408 40.800 -0.198 0.000 1.160 146 D HN 0.316 nan 8.370 nan 0.000 0.534 147 I N 2.480 122.749 120.570 -0.501 0.000 2.339 147 I HA 0.346 4.517 4.170 0.002 0.000 0.290 147 I C -0.556 175.311 176.117 -0.416 0.000 0.994 147 I CA -0.668 60.453 61.300 -0.298 0.000 1.191 147 I CB 0.755 38.671 38.000 -0.140 0.000 1.343 147 I HN 0.089 nan 8.210 nan 0.000 0.458 148 F N 4.521 124.526 119.950 0.092 0.000 2.507 148 F HA 0.828 5.356 4.527 0.002 0.000 0.327 148 F C 0.355 176.221 175.800 0.109 0.000 1.068 148 F CA -0.686 57.416 58.000 0.170 0.000 0.965 148 F CB 1.777 41.035 39.000 0.430 0.000 1.192 148 F HN 0.394 nan 8.300 nan 0.000 0.476 149 A N 0.668 123.561 122.820 0.121 0.000 2.539 149 A HA 0.971 5.292 4.320 0.002 0.000 0.296 149 A C -0.477 176.815 177.584 -0.485 0.000 1.073 149 A CA -0.107 51.774 52.037 -0.260 0.000 0.700 149 A CB 1.733 20.636 19.000 -0.162 0.000 1.296 149 A HN 1.300 nan 8.150 nan 0.000 0.405 150 G N -0.144 108.060 108.800 -0.994 0.000 2.325 150 G HA2 0.556 4.518 3.960 0.002 0.000 0.295 150 G HA3 0.556 4.518 3.960 0.002 0.000 0.295 150 G C -1.435 173.130 174.900 -0.559 0.000 1.274 150 G CA 0.062 44.779 45.100 -0.639 0.000 0.857 150 G HN 1.285 nan 8.290 nan 0.000 0.499 151 E N -0.841 119.316 120.200 -0.073 0.000 2.336 151 E HA 0.777 5.128 4.350 0.002 0.000 0.267 151 E C -1.027 175.721 176.600 0.248 0.000 0.906 151 E CA -1.083 55.377 56.400 0.100 0.000 0.781 151 E CB 2.461 32.185 29.700 0.039 0.000 1.261 151 E HN 0.464 nan 8.360 nan 0.000 0.436 152 R N 1.317 121.942 120.500 0.208 0.000 2.534 152 R HA 0.448 4.789 4.340 0.002 0.000 0.301 152 R C -0.668 175.683 176.300 0.085 0.000 0.961 152 R CA -0.873 55.300 56.100 0.122 0.000 0.871 152 R CB 2.058 32.391 30.300 0.055 0.000 1.170 152 R HN 0.451 nan 8.270 nan 0.000 0.446 153 R N 2.001 122.538 120.500 0.061 0.000 2.310 153 R HA 0.271 4.612 4.340 0.002 0.000 0.316 153 R C -1.032 175.322 176.300 0.089 0.000 1.004 153 R CA -0.689 55.455 56.100 0.073 0.000 0.900 153 R CB 1.048 31.376 30.300 0.047 0.000 1.152 153 R HN 0.448 nan 8.270 nan 0.000 0.513 154 D N 1.311 121.792 120.400 0.135 0.000 2.272 154 D HA 0.358 4.999 4.640 0.002 0.000 0.247 154 D C -0.510 175.867 176.300 0.129 0.000 0.990 154 D CA -0.588 53.507 54.000 0.157 0.000 0.931 154 D CB 2.392 43.348 40.800 0.260 0.000 1.195 154 D HN 0.027 nan 8.370 nan 0.000 0.477 155 V N 1.992 121.973 119.914 0.113 0.000 2.378 155 V HA 0.370 4.491 4.120 0.002 0.000 0.288 155 V C -0.245 175.893 176.094 0.075 0.000 1.016 155 V CA -0.671 61.680 62.300 0.085 0.000 0.840 155 V CB 1.171 33.031 31.823 0.062 0.000 0.994 155 V HN 0.283 nan 8.190 nan 0.000 0.431 156 L N 5.762 127.026 121.223 0.069 0.000 2.322 156 L HA 0.676 5.017 4.340 0.002 0.000 0.281 156 L C 0.073 177.013 176.870 0.117 0.000 1.014 156 L CA -0.681 54.184 54.840 0.042 0.000 0.815 156 L CB 1.765 43.750 42.059 -0.124 0.000 1.247 156 L HN 0.520 nan 8.230 nan 0.000 0.421 157 R N 2.361 122.908 120.500 0.079 0.000 2.532 157 R HA 0.501 4.842 4.340 0.002 0.000 0.295 157 R C -0.531 175.822 176.300 0.088 0.000 0.968 157 R CA -1.030 55.094 56.100 0.040 0.000 0.916 157 R CB 1.853 32.127 30.300 -0.042 0.000 1.124 157 R HN 0.519 nan 8.270 nan 0.000 0.463 158 R N 0.977 121.496 120.500 0.032 0.000 2.585 158 R HA 0.187 4.528 4.340 0.002 0.000 0.275 158 R C -0.388 175.785 176.300 -0.213 0.000 1.018 158 R CA 0.420 56.367 56.100 -0.255 0.000 1.072 158 R CB 0.654 30.826 30.300 -0.214 0.000 0.953 158 R HN 0.643 nan 8.270 nan 0.000 0.419 159 A N 1.652 124.307 122.820 -0.276 0.000 2.556 159 A HA 0.192 4.513 4.320 0.002 0.000 0.294 159 A C -0.818 176.672 177.584 -0.156 0.000 1.091 159 A CA -0.696 51.242 52.037 -0.164 0.000 0.704 159 A CB 1.717 20.651 19.000 -0.110 0.000 1.300 159 A HN 0.671 nan 8.150 nan 0.000 0.406 160 D N 1.119 121.456 120.400 -0.105 0.000 3.168 160 D HA 0.145 4.786 4.640 0.002 0.000 0.255 160 D C -0.218 176.049 176.300 -0.056 0.000 1.314 160 D CA 0.022 53.973 54.000 -0.082 0.000 0.900 160 D CB -0.381 40.378 40.800 -0.068 0.000 1.072 160 D HN 0.599 nan 8.370 nan 0.000 0.487 161 N N -1.219 117.453 118.700 -0.047 0.000 2.671 161 N HA 0.154 4.895 4.740 0.002 0.000 0.303 161 N C 0.895 176.409 175.510 0.007 0.000 1.277 161 N CA -0.619 52.424 53.050 -0.013 0.000 0.933 161 N CB 0.202 38.692 38.487 0.004 0.000 1.190 161 N HN -0.302 nan 8.380 nan 0.000 0.600 162 N N -0.884 117.833 118.700 0.028 0.000 2.289 162 N HA -0.062 4.680 4.740 0.002 0.000 0.184 162 N C 0.687 176.239 175.510 0.070 0.000 1.016 162 N CA 0.895 53.968 53.050 0.038 0.000 0.872 162 N CB -0.206 38.303 38.487 0.036 0.000 0.973 162 N HN 0.441 nan 8.380 nan 0.000 0.433 163 L N -0.942 120.357 121.223 0.128 0.000 2.556 163 L HA 0.267 4.608 4.340 0.002 0.000 0.226 163 L C 1.485 178.535 176.870 0.300 0.000 1.089 163 L CA 0.544 55.533 54.840 0.248 0.000 0.864 163 L CB 0.045 42.298 42.059 0.323 0.000 1.067 163 L HN 0.246 nan 8.230 nan 0.000 0.477 164 G N -1.309 107.543 108.800 0.087 0.000 2.175 164 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 164 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 164 G C 0.212 174.743 174.900 -0.615 0.000 0.982 164 G CA 0.062 45.027 45.100 -0.225 0.000 0.641 164 G HN 0.161 nan 8.290 nan 0.000 0.527 165 F N 0.781 120.646 119.950 -0.142 0.000 2.613 165 F HA 0.686 5.214 4.527 0.002 0.000 0.310 165 F C 0.400 176.035 175.800 -0.274 0.000 1.085 165 F CA -0.312 57.447 58.000 -0.402 0.000 0.945 165 F CB 2.231 40.605 39.000 -1.044 0.000 1.298 165 F HN 0.296 nan 8.300 nan 0.000 0.455 166 S N 0.956 116.635 115.700 -0.035 0.000 2.568 166 S HA 0.789 5.260 4.470 0.002 0.000 0.302 166 S C -0.860 173.742 174.600 0.003 0.000 1.082 166 S CA -0.816 57.386 58.200 0.004 0.000 1.009 166 S CB 1.640 64.822 63.200 -0.031 0.000 1.069 166 S HN 0.487 nan 8.310 nan 0.000 0.500 167 I N 2.331 122.942 120.570 0.068 0.000 2.291 167 I HA 0.334 4.505 4.170 0.002 0.000 0.292 167 I C 1.201 177.359 176.117 0.069 0.000 1.064 167 I CA -0.551 60.812 61.300 0.106 0.000 1.269 167 I CB 0.854 38.970 38.000 0.193 0.000 1.418 167 I HN 0.937 nan 8.210 nan 0.000 0.485 168 A N 6.663 129.521 122.820 0.063 0.000 1.975 168 A HA 0.172 4.493 4.320 0.002 0.000 0.215 168 A C 0.928 178.570 177.584 0.098 0.000 1.170 168 A CA 0.965 53.035 52.037 0.056 0.000 0.656 168 A CB 0.229 19.246 19.000 0.028 0.000 0.821 168 A HN 0.601 nan 8.150 nan 0.000 0.449 169 K N -1.060 119.410 120.400 0.117 0.000 2.527 169 K HA 0.509 4.830 4.320 0.002 0.000 0.260 169 K C -1.354 175.322 176.600 0.127 0.000 0.937 169 K CA -0.589 55.780 56.287 0.137 0.000 0.826 169 K CB 2.569 35.147 32.500 0.129 0.000 1.359 169 K HN 0.268 nan 8.250 nan 0.000 0.434 170 R N 1.175 121.729 120.500 0.089 0.000 2.510 170 R HA 0.327 4.668 4.340 0.002 0.000 0.287 170 R C -1.509 174.726 176.300 -0.108 0.000 1.084 170 R CA -0.230 55.874 56.100 0.008 0.000 0.934 170 R CB 1.775 32.075 30.300 -0.000 0.000 1.201 170 R HN 0.551 nan 8.270 nan 0.000 0.431 171 T N 5.787 120.306 114.554 -0.059 0.000 2.779 171 T HA 0.472 4.823 4.350 0.002 0.000 0.280 171 T C -0.404 174.218 174.700 -0.130 0.000 0.987 171 T CA -0.439 61.611 62.100 -0.083 0.000 0.966 171 T CB 0.867 69.755 68.868 0.033 0.000 0.933 171 T HN 0.391 nan 8.240 nan 0.000 0.442 172 I N 3.710 124.152 120.570 -0.214 0.000 2.330 172 I HA 0.340 4.511 4.170 0.002 0.000 0.289 172 I C -0.284 175.778 176.117 -0.092 0.000 1.001 172 I CA -0.361 60.860 61.300 -0.131 0.000 1.193 172 I CB 1.056 38.909 38.000 -0.245 0.000 1.345 172 I HN 0.388 nan 8.210 nan 0.000 0.461 173 L N 6.984 128.213 121.223 0.011 0.000 2.272 173 L HA 0.407 4.748 4.340 0.002 0.000 0.284 173 L C -0.556 176.372 176.870 0.097 0.000 1.045 173 L CA -0.682 54.194 54.840 0.059 0.000 0.842 173 L CB 0.855 42.933 42.059 0.033 0.000 1.224 173 L HN 0.414 nan 8.230 nan 0.000 0.430 174 L N 3.276 124.555 121.223 0.093 0.000 2.326 174 L HA 0.216 4.557 4.340 0.002 0.000 0.278 174 L C 0.404 177.301 176.870 0.047 0.000 1.092 174 L CA 0.227 55.102 54.840 0.059 0.000 0.810 174 L CB 0.865 42.938 42.059 0.024 0.000 1.153 174 L HN 0.396 nan 8.230 nan 0.000 0.439 175 D N 5.696 126.098 120.400 0.004 0.000 2.619 175 D HA 0.424 5.065 4.640 0.002 0.000 0.224 175 D C -0.402 175.891 176.300 -0.011 0.000 1.133 175 D CA 0.245 54.235 54.000 -0.016 0.000 1.017 175 D CB 0.421 41.192 40.800 -0.048 0.000 1.077 175 D HN 0.544 nan 8.370 nan 0.000 0.503 176 A N 0.323 123.141 122.820 -0.004 0.000 2.594 176 A HA 0.525 4.846 4.320 0.002 0.000 0.295 176 A C 0.604 178.182 177.584 -0.009 0.000 1.071 176 A CA -0.542 51.491 52.037 -0.006 0.000 0.685 176 A CB 1.438 20.447 19.000 0.014 0.000 1.285 176 A HN 0.214 nan 8.150 nan 0.000 0.405 177 S N 0.114 115.805 115.700 -0.014 0.000 2.650 177 S HA 0.224 4.695 4.470 0.002 0.000 0.182 177 S C 0.724 175.345 174.600 0.033 0.000 0.832 177 S CA 0.940 59.136 58.200 -0.006 0.000 0.860 177 S CB -0.699 62.483 63.200 -0.030 0.000 0.818 177 S HN 0.836 nan 8.310 nan 0.000 0.600 178 T N 4.238 118.800 114.554 0.013 0.000 2.902 178 T HA 0.348 4.699 4.350 0.002 0.000 0.301 178 T C -0.469 174.234 174.700 0.004 0.000 1.012 178 T CA -0.212 61.899 62.100 0.018 0.000 1.151 178 T CB -0.030 68.838 68.868 -0.001 0.000 0.946 178 T HN 0.135 nan 8.240 nan 0.000 0.542 179 L N 4.561 125.788 121.223 0.006 0.000 2.418 179 L HA 0.147 4.488 4.340 0.002 0.000 0.274 179 L C 1.361 178.214 176.870 -0.028 0.000 1.135 179 L CA 0.295 55.123 54.840 -0.020 0.000 0.870 179 L CB 0.028 42.061 42.059 -0.042 0.000 1.154 179 L HN 0.677 nan 8.230 nan 0.000 0.462 180 L N 1.046 122.228 121.223 -0.068 0.000 2.552 180 L HA 0.056 4.397 4.340 0.002 0.000 0.227 180 L C 1.159 177.971 176.870 -0.097 0.000 1.146 180 L CA 0.257 55.040 54.840 -0.095 0.000 0.858 180 L CB -0.254 41.721 42.059 -0.140 0.000 0.969 180 L HN 0.634 nan 8.230 nan 0.000 0.451 181 S N 0.536 116.200 115.700 -0.061 0.000 2.578 181 S HA 0.139 4.610 4.470 0.002 0.000 0.283 181 S C 1.282 175.899 174.600 0.029 0.000 1.195 181 S CA -0.806 57.394 58.200 -0.001 0.000 1.050 181 S CB 0.921 64.222 63.200 0.169 0.000 1.012 181 S HN 0.366 nan 8.310 nan 0.000 0.511 182 N N 2.479 121.192 118.700 0.023 0.000 2.396 182 N HA -0.068 4.673 4.740 0.002 0.000 0.180 182 N C -0.018 175.507 175.510 0.026 0.000 1.028 182 N CA 0.692 53.752 53.050 0.017 0.000 0.893 182 N CB -0.724 37.768 38.487 0.008 0.000 0.967 182 N HN 0.723 nan 8.380 nan 0.000 0.440 183 N N -0.793 117.936 118.700 0.049 0.000 2.934 183 N HA 0.305 5.046 4.740 0.002 0.000 0.253 183 N C -1.555 173.999 175.510 0.073 0.000 1.466 183 N CA -0.864 52.207 53.050 0.035 0.000 0.858 183 N CB 0.711 39.204 38.487 0.011 0.000 1.459 183 N HN -0.035 nan 8.380 nan 0.000 0.532 184 L N 0.958 122.194 121.223 0.023 0.000 2.709 184 L HA 0.379 4.720 4.340 0.002 0.000 0.236 184 L C 0.770 177.641 176.870 0.002 0.000 1.266 184 L CA -0.426 54.448 54.840 0.057 0.000 0.987 184 L CB 0.604 42.736 42.059 0.121 0.000 1.306 184 L HN 0.816 nan 8.230 nan 0.000 0.467 185 S N -0.234 115.420 115.700 -0.076 0.000 2.650 185 S HA 0.099 4.570 4.470 0.002 0.000 0.219 185 S C 0.779 175.184 174.600 -0.325 0.000 0.960 185 S CA -0.364 57.731 58.200 -0.176 0.000 0.925 185 S CB -0.015 63.120 63.200 -0.107 0.000 0.775 185 S HN 0.499 nan 8.310 nan 0.000 0.525 186 M N -0.084 119.305 119.600 -0.351 0.000 2.573 186 M HA 0.653 5.134 4.480 0.002 0.000 0.309 186 M C -1.278 174.608 176.300 -0.690 0.000 1.202 186 M CA -0.989 54.027 55.300 -0.473 0.000 0.975 186 M CB -0.147 32.169 32.600 -0.473 0.000 1.600 186 M HN -0.002 nan 8.290 nan 0.000 0.479 187 F N 0.561 120.281 119.950 -0.384 0.000 2.432 187 F HA 0.686 5.214 4.527 0.002 0.000 0.329 187 F C -0.477 175.030 175.800 -0.488 0.000 1.076 187 F CA -0.250 57.496 58.000 -0.423 0.000 1.018 187 F CB 1.315 39.888 39.000 -0.711 0.000 1.201 187 F HN 0.447 nan 8.300 nan 0.000 0.489 188 F N 0.000 119.980 119.950 0.050 0.000 2.286 188 F HA 0.000 4.528 4.527 0.002 0.000 0.279 188 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 188 F CB 0.000 38.834 39.000 -0.277 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574