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 2xrx_1_F DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.674 175.800 -0.210 0.000 0.967 8 F CA 0.000 57.952 58.000 -0.081 0.000 1.383 8 F CB 0.000 38.874 39.000 -0.209 0.000 1.145 9 F N 2.248 122.132 119.950 -0.109 0.000 2.188 9 F HA 0.184 4.692 4.527 -0.032 0.000 0.289 9 F C 1.189 176.903 175.800 -0.143 0.000 1.082 9 F CA 1.350 59.208 58.000 -0.238 0.000 1.282 9 F CB -0.563 38.298 39.000 -0.232 0.000 1.060 9 F HN -0.051 nan 8.300 nan 0.000 0.493 10 K N -0.415 120.080 120.400 0.158 0.000 1.929 10 K HA -0.253 4.046 4.320 -0.034 0.000 0.545 10 K C -0.328 176.343 176.600 0.119 0.000 1.695 10 K CA 0.954 57.305 56.287 0.107 0.000 1.020 10 K CB -2.359 30.156 32.500 0.025 0.000 1.614 10 K HN 0.079 nan 8.250 nan 0.000 0.730 11 T N 0.488 115.096 114.554 0.091 0.000 2.908 11 T HA 0.141 4.471 4.350 -0.034 0.000 0.301 11 T C 0.060 174.837 174.700 0.127 0.000 1.019 11 T CA 0.223 62.402 62.100 0.132 0.000 1.152 11 T CB -0.160 68.758 68.868 0.083 0.000 0.966 11 T HN 0.391 nan 8.240 nan 0.000 0.540 12 F N 2.650 122.665 119.950 0.109 0.000 2.578 12 F HA 0.092 4.599 4.527 -0.033 0.000 0.381 12 F C 0.994 176.816 175.800 0.037 0.000 1.069 12 F CA -0.664 57.403 58.000 0.111 0.000 1.231 12 F CB 0.267 39.381 39.000 0.191 0.000 1.086 12 F HN 0.612 nan 8.300 nan 0.000 0.564 13 E N 7.981 127.748 120.200 -0.722 0.000 1.842 13 E HA 0.050 4.380 4.350 -0.034 0.000 0.278 13 E C -0.945 175.260 176.600 -0.657 0.000 1.171 13 E CA -0.495 55.508 56.400 -0.662 0.000 1.127 13 E CB -0.052 29.347 29.700 -0.501 0.000 1.100 13 E HN 0.532 nan 8.360 nan 0.000 0.456 14 W N 4.192 125.352 121.300 -0.233 0.000 2.158 14 W HA 0.321 4.960 4.660 -0.034 0.000 0.339 14 W C -2.330 174.178 176.519 -0.018 0.000 1.294 14 W CA -2.528 54.819 57.345 0.002 0.000 1.231 14 W CB -0.361 29.215 29.460 0.192 0.000 1.143 14 W HN 0.197 nan 8.180 nan 0.000 0.571 15 P HA 0.044 nan 4.420 nan 0.000 0.276 15 P C 0.793 178.273 177.300 0.300 0.000 1.230 15 P CA 0.104 63.316 63.100 0.188 0.000 0.776 15 P CB 1.514 33.308 31.700 0.157 0.000 0.888 16 S N 2.804 118.624 115.700 0.200 0.000 2.370 16 S HA -0.205 4.245 4.470 -0.034 0.000 0.226 16 S C 0.928 175.625 174.600 0.163 0.000 1.033 16 S CA 0.880 59.206 58.200 0.210 0.000 1.011 16 S CB -0.620 62.650 63.200 0.118 0.000 0.852 16 S HN 0.607 nan 8.310 nan 0.000 0.457 17 K N 2.451 122.923 120.400 0.121 0.000 2.349 17 K HA 0.493 4.793 4.320 -0.034 0.000 0.289 17 K C -0.124 176.541 176.600 0.108 0.000 1.064 17 K CA -0.241 56.103 56.287 0.095 0.000 0.947 17 K CB 0.417 32.961 32.500 0.074 0.000 1.007 17 K HN 0.336 nan 8.250 nan 0.000 0.478 18 A N 3.682 126.555 122.820 0.088 0.000 2.407 18 A HA 0.427 4.727 4.320 -0.034 0.000 0.248 18 A C 0.130 177.752 177.584 0.064 0.000 1.082 18 A CA -0.089 51.994 52.037 0.076 0.000 0.785 18 A CB 0.347 19.370 19.000 0.040 0.000 1.020 18 A HN 0.958 nan 8.150 nan 0.000 0.489 19 A N 1.576 124.433 122.820 0.062 0.000 2.466 19 A HA 0.494 4.794 4.320 -0.034 0.000 0.238 19 A C 1.077 178.671 177.584 0.017 0.000 1.074 19 A CA 0.283 52.344 52.037 0.040 0.000 0.774 19 A CB -0.429 18.578 19.000 0.011 0.000 1.015 19 A HN 1.907 nan 8.150 nan 0.000 0.498 20 G N -0.370 108.437 108.800 0.012 0.000 2.559 20 G HA2 0.323 4.263 3.960 -0.034 0.000 0.235 20 G HA3 0.323 4.263 3.960 -0.034 0.000 0.235 20 G C 0.859 175.754 174.900 -0.008 0.000 1.266 20 G CA -0.275 44.830 45.100 0.007 0.000 0.847 20 G HN 0.736 nan 8.290 nan 0.000 0.583 21 L N 0.591 121.814 121.223 -0.001 0.000 2.083 21 L HA -0.103 4.216 4.340 -0.034 0.000 0.209 21 L C 2.780 179.645 176.870 -0.009 0.000 1.083 21 L CA 1.345 56.183 54.840 -0.003 0.000 0.752 21 L CB -0.376 41.685 42.059 0.005 0.000 0.899 21 L HN 0.504 nan 8.230 nan 0.000 0.433 22 E N 0.307 120.503 120.200 -0.007 0.000 2.072 22 E HA -0.216 4.114 4.350 -0.034 0.000 0.191 22 E C 1.968 178.554 176.600 -0.023 0.000 0.985 22 E CA 1.007 57.403 56.400 -0.006 0.000 0.801 22 E CB -0.299 29.403 29.700 0.003 0.000 0.750 22 E HN 0.237 nan 8.360 nan 0.000 0.452 23 L N 0.616 121.808 121.223 -0.051 0.000 2.072 23 L HA -0.167 4.153 4.340 -0.034 0.000 0.205 23 L C 2.291 179.066 176.870 -0.159 0.000 1.079 23 L CA 1.698 56.463 54.840 -0.126 0.000 0.752 23 L CB -0.541 41.405 42.059 -0.189 0.000 0.906 23 L HN 0.043 nan 8.230 nan 0.000 0.436 24 Q N 0.189 119.924 119.800 -0.108 0.000 2.045 24 Q HA -0.299 4.021 4.340 -0.034 0.000 0.206 24 Q C 2.207 178.154 176.000 -0.088 0.000 0.991 24 Q CA 2.492 58.239 55.803 -0.093 0.000 0.851 24 Q CB -0.714 27.997 28.738 -0.044 0.000 0.911 24 Q HN 0.660 nan 8.270 nan 0.000 0.418 25 N N -0.491 118.179 118.700 -0.051 0.000 2.149 25 N HA -0.197 4.523 4.740 -0.034 0.000 0.188 25 N C 1.505 176.988 175.510 -0.044 0.000 1.019 25 N CA 1.520 54.551 53.050 -0.031 0.000 0.857 25 N CB -0.004 38.485 38.487 0.003 0.000 0.997 25 N HN 0.426 nan 8.380 nan 0.000 0.426 26 E N 0.228 120.410 120.200 -0.029 0.000 2.051 26 E HA -0.129 4.201 4.350 -0.034 0.000 0.192 26 E C 2.118 178.698 176.600 -0.033 0.000 0.991 26 E CA 0.777 57.209 56.400 0.053 0.000 0.799 26 E CB 0.093 29.892 29.700 0.165 0.000 0.748 26 E HN 0.353 nan 8.360 nan 0.000 0.449 27 I N 1.439 121.843 120.570 -0.276 0.000 2.202 27 I HA -0.224 3.925 4.170 -0.034 0.000 0.242 27 I C 2.168 178.084 176.117 -0.335 0.000 1.091 27 I CA 1.448 62.443 61.300 -0.508 0.000 1.368 27 I CB -1.103 36.587 38.000 -0.518 0.000 1.058 27 I HN 0.170 nan 8.210 nan 0.000 0.410 28 E N 0.372 120.413 120.200 -0.266 0.000 2.070 28 E HA -0.258 4.072 4.350 -0.034 0.000 0.197 28 E C 2.174 178.308 176.600 -0.777 0.000 1.004 28 E CA 1.148 57.271 56.400 -0.462 0.000 0.805 28 E CB -0.088 29.392 29.700 -0.367 0.000 0.744 28 E HN 0.468 nan 8.360 nan 0.000 0.451 29 Q N -0.182 119.399 119.800 -0.366 0.000 2.167 29 Q HA -0.147 4.172 4.340 -0.034 0.000 0.202 29 Q C 2.007 177.983 176.000 -0.041 0.000 0.970 29 Q CA 0.881 56.598 55.803 -0.143 0.000 0.855 29 Q CB -0.343 28.411 28.738 0.027 0.000 0.911 29 Q HN 0.321 nan 8.270 nan 0.000 0.438 30 F N 0.434 120.276 119.950 -0.178 0.000 2.102 30 F HA -0.276 4.231 4.527 -0.033 0.000 0.298 30 F C 1.801 177.533 175.800 -0.113 0.000 1.105 30 F CA 1.333 59.249 58.000 -0.140 0.000 1.239 30 F CB -0.445 38.389 39.000 -0.277 0.000 0.991 30 F HN -0.029 nan 8.300 nan 0.000 0.474 31 Y N -0.432 119.699 120.300 -0.283 0.000 2.181 31 Y HA -0.231 4.300 4.550 -0.032 0.000 0.288 31 Y C 2.437 178.279 175.900 -0.097 0.000 1.146 31 Y CA 1.541 59.470 58.100 -0.285 0.000 1.164 31 Y CB -1.434 36.963 38.460 -0.105 0.000 0.982 31 Y HN 0.126 nan 8.280 nan 0.000 0.515 32 Y N -0.223 120.119 120.300 0.071 0.000 2.224 32 Y HA -0.182 4.347 4.550 -0.034 0.000 0.289 32 Y C 2.418 178.310 175.900 -0.014 0.000 1.146 32 Y CA 0.765 58.888 58.100 0.038 0.000 1.182 32 Y CB -1.047 37.443 38.460 0.049 0.000 0.983 32 Y HN 0.069 nan 8.280 nan 0.000 0.524 33 R N 0.011 120.566 120.500 0.092 0.000 2.075 33 R HA -0.153 4.166 4.340 -0.034 0.000 0.232 33 R C 2.245 178.517 176.300 -0.047 0.000 1.126 33 R CA 1.373 57.481 56.100 0.013 0.000 0.963 33 R CB -0.354 29.942 30.300 -0.007 0.000 0.858 33 R HN 0.395 nan 8.270 nan 0.000 0.435 34 E N 0.809 120.907 120.200 -0.170 0.000 2.051 34 E HA -0.202 4.128 4.350 -0.034 0.000 0.192 34 E C 1.958 178.509 176.600 -0.081 0.000 0.991 34 E CA 1.230 57.550 56.400 -0.133 0.000 0.799 34 E CB -0.022 29.505 29.700 -0.289 0.000 0.748 34 E HN 0.351 nan 8.360 nan 0.000 0.449 35 A N 1.123 123.902 122.820 -0.068 0.000 1.908 35 A HA -0.228 4.071 4.320 -0.034 0.000 0.218 35 A C 2.148 179.704 177.584 -0.046 0.000 1.181 35 A CA 1.418 53.394 52.037 -0.103 0.000 0.627 35 A CB -0.517 18.519 19.000 0.060 0.000 0.818 35 A HN 0.259 nan 8.150 nan 0.000 0.445 36 Q N -0.368 119.451 119.800 0.031 0.000 2.096 36 Q HA -0.125 4.195 4.340 -0.034 0.000 0.204 36 Q C 2.197 178.248 176.000 0.084 0.000 0.982 36 Q CA 1.354 57.218 55.803 0.102 0.000 0.850 36 Q CB -0.444 28.332 28.738 0.064 0.000 0.901 36 Q HN 0.749 nan 8.270 nan 0.000 0.422 37 L N -0.037 121.187 121.223 0.001 0.000 2.046 37 L HA -0.198 4.122 4.340 -0.034 0.000 0.208 37 L C 2.430 179.212 176.870 -0.146 0.000 1.077 37 L CA 0.882 55.707 54.840 -0.026 0.000 0.747 37 L CB -0.431 41.655 42.059 0.045 0.000 0.896 37 L HN 0.198 nan 8.230 nan 0.000 0.432 38 L N -0.708 120.367 121.223 -0.246 0.000 2.072 38 L HA -0.180 4.140 4.340 -0.034 0.000 0.205 38 L C 2.133 178.851 176.870 -0.254 0.000 1.079 38 L CA 0.963 55.565 54.840 -0.397 0.000 0.752 38 L CB -0.544 41.114 42.059 -0.668 0.000 0.906 38 L HN 0.249 nan 8.230 nan 0.000 0.436 39 D N -1.233 119.085 120.400 -0.137 0.000 2.264 39 D HA -0.132 4.487 4.640 -0.034 0.000 0.208 39 D C 1.601 177.719 176.300 -0.304 0.000 0.966 39 D CA 1.153 55.073 54.000 -0.134 0.000 0.864 39 D CB -0.079 40.669 40.800 -0.086 0.000 0.933 39 D HN 0.413 nan 8.370 nan 0.000 0.499 40 H N 0.031 119.023 119.070 -0.131 0.000 2.505 40 H HA 0.287 4.823 4.556 -0.032 0.000 0.289 40 H C 0.197 175.399 175.328 -0.209 0.000 1.052 40 H CA -0.079 55.894 56.048 -0.125 0.000 1.156 40 H CB 0.488 30.199 29.762 -0.085 0.000 1.507 40 H HN 0.045 nan 8.280 nan 0.000 0.548 41 R N -0.172 120.133 120.500 -0.326 0.000 3.758 41 R HA -0.157 4.163 4.340 -0.034 0.000 0.299 41 R C 0.273 176.186 176.300 -0.645 0.000 1.182 41 R CA 0.500 56.164 56.100 -0.727 0.000 0.809 41 R CB -1.922 28.190 30.300 -0.314 0.000 1.249 41 R HN 0.260 nan 8.270 nan 0.000 0.497 42 A N 0.449 123.035 122.820 -0.390 0.000 3.063 42 A HA 0.257 4.556 4.320 -0.034 0.000 0.263 42 A C 0.792 178.309 177.584 -0.111 0.000 1.736 42 A CA -0.287 51.650 52.037 -0.167 0.000 1.408 42 A CB -0.484 18.483 19.000 -0.055 0.000 1.108 42 A HN 0.439 nan 8.150 nan 0.000 0.621 43 Y N 0.086 120.416 120.300 0.050 0.000 2.242 43 Y HA -0.159 4.370 4.550 -0.035 0.000 0.291 43 Y C 2.277 178.255 175.900 0.130 0.000 1.137 43 Y CA 1.326 59.456 58.100 0.051 0.000 1.181 43 Y CB 0.137 38.580 38.460 -0.028 0.000 0.989 43 Y HN 0.500 nan 8.280 nan 0.000 0.527 44 E N 0.252 120.592 120.200 0.234 0.000 2.077 44 E HA -0.200 4.130 4.350 -0.034 0.000 0.193 44 E C 2.393 179.121 176.600 0.212 0.000 0.989 44 E CA 1.145 57.669 56.400 0.207 0.000 0.800 44 E CB -0.427 29.355 29.700 0.138 0.000 0.746 44 E HN 0.472 nan 8.360 nan 0.000 0.452 45 A N 0.175 123.089 122.820 0.158 0.000 1.968 45 A HA -0.144 4.156 4.320 -0.034 0.000 0.217 45 A C 1.961 179.629 177.584 0.140 0.000 1.169 45 A CA 1.113 53.221 52.037 0.119 0.000 0.638 45 A CB -0.844 18.203 19.000 0.079 0.000 0.812 45 A HN 0.428 nan 8.150 nan 0.000 0.446 46 W N -0.734 120.571 121.300 0.008 0.000 2.453 46 W HA -0.063 4.579 4.660 -0.030 0.000 0.289 46 W C 1.631 178.158 176.519 0.013 0.000 1.215 46 W CA 1.328 58.662 57.345 -0.018 0.000 1.297 46 W CB -0.311 29.104 29.460 -0.074 0.000 1.113 46 W HN 0.319 nan 8.180 nan 0.000 0.551 47 F N 1.496 121.404 119.950 -0.070 0.000 2.234 47 F HA -0.020 4.486 4.527 -0.034 0.000 0.299 47 F C 2.159 177.824 175.800 -0.225 0.000 1.087 47 F CA 1.903 59.735 58.000 -0.280 0.000 1.340 47 F CB -0.789 38.163 39.000 -0.081 0.000 1.031 47 F HN -0.083 nan 8.300 nan 0.000 0.500 48 A N 0.418 123.150 122.820 -0.147 0.000 2.070 48 A HA -0.105 4.195 4.320 -0.034 0.000 0.220 48 A C 2.153 179.601 177.584 -0.227 0.000 1.159 48 A CA 1.536 53.475 52.037 -0.164 0.000 0.656 48 A CB -1.101 17.890 19.000 -0.014 0.000 0.800 48 A HN 0.512 nan 8.150 nan 0.000 0.453 49 L N -0.588 120.461 121.223 -0.290 0.000 2.313 49 L HA 0.072 4.391 4.340 -0.034 0.000 0.214 49 L C 0.281 176.984 176.870 -0.278 0.000 1.119 49 L CA -0.054 54.651 54.840 -0.224 0.000 0.809 49 L CB -0.463 41.479 42.059 -0.195 0.000 0.933 49 L HN 0.260 nan 8.230 nan 0.000 0.449 50 L N 0.998 121.942 121.223 -0.466 0.000 2.361 50 L HA 0.117 4.437 4.340 -0.034 0.000 0.278 50 L C -0.092 176.660 176.870 -0.195 0.000 1.113 50 L CA -0.315 54.301 54.840 -0.373 0.000 0.849 50 L CB 0.226 41.948 42.059 -0.561 0.000 1.155 50 L HN 0.030 nan 8.230 nan 0.000 0.452 51 D N 2.849 123.192 120.400 -0.095 0.000 2.357 51 D HA 0.045 4.665 4.640 -0.034 0.000 0.242 51 D C 1.020 177.268 176.300 -0.087 0.000 1.153 51 D CA -0.297 53.649 54.000 -0.090 0.000 0.918 51 D CB 1.178 41.943 40.800 -0.059 0.000 1.181 51 D HN 0.362 nan 8.370 nan 0.000 0.435 52 K N 0.565 120.822 120.400 -0.237 0.000 2.152 52 K HA -0.139 4.160 4.320 -0.034 0.000 0.206 52 K C 0.796 177.337 176.600 -0.098 0.000 1.048 52 K CA 1.066 57.140 56.287 -0.354 0.000 0.933 52 K CB 0.031 32.349 32.500 -0.304 0.000 0.721 52 K HN 0.515 nan 8.250 nan 0.000 0.447 53 D N 0.366 120.746 120.400 -0.034 0.000 2.358 53 D HA -0.026 4.594 4.640 -0.034 0.000 0.224 53 D C 0.501 176.855 176.300 0.089 0.000 1.123 53 D CA -0.418 53.595 54.000 0.023 0.000 0.833 53 D CB -0.608 40.193 40.800 0.002 0.000 0.946 53 D HN -0.018 nan 8.370 nan 0.000 0.505 54 I N 1.567 122.212 120.570 0.126 0.000 2.752 54 I HA -0.028 4.122 4.170 -0.034 0.000 0.289 54 I C -0.265 176.026 176.117 0.290 0.000 1.197 54 I CA 0.253 61.664 61.300 0.186 0.000 1.432 54 I CB 0.195 38.295 38.000 0.166 0.000 1.359 54 I HN 0.097 nan 8.210 nan 0.000 0.571 55 H N 7.563 126.741 119.070 0.181 0.000 2.718 55 H HA 0.191 4.728 4.556 -0.033 0.000 0.295 55 H C -1.696 173.818 175.328 0.310 0.000 1.051 55 H CA -0.864 55.313 56.048 0.215 0.000 1.260 55 H CB 0.549 30.392 29.762 0.135 0.000 1.403 55 H HN 0.701 nan 8.280 nan 0.000 0.488 56 Y N 6.756 127.136 120.300 0.133 0.000 2.454 56 Y HA 0.240 4.769 4.550 -0.035 0.000 0.345 56 Y C -1.766 174.211 175.900 0.128 0.000 0.970 56 Y CA -0.744 57.429 58.100 0.121 0.000 1.204 56 Y CB 0.210 38.781 38.460 0.185 0.000 1.122 56 Y HN 0.510 nan 8.280 nan 0.000 0.514 57 F N 7.664 127.397 119.950 -0.361 0.000 2.556 57 F HA 0.602 5.110 4.527 -0.031 0.000 0.314 57 F C -1.541 174.171 175.800 -0.146 0.000 1.106 57 F CA -1.385 56.474 58.000 -0.235 0.000 0.911 57 F CB 1.692 40.435 39.000 -0.428 0.000 1.190 57 F HN 0.444 nan 8.300 nan 0.000 0.448 58 M N 9.593 128.787 119.600 -0.676 0.000 2.031 58 M HA 0.394 4.854 4.480 -0.034 0.000 0.273 58 M C -2.878 173.017 176.300 -0.674 0.000 0.904 58 M CA -1.869 53.109 55.300 -0.538 0.000 0.963 58 M CB 1.723 34.273 32.600 -0.084 0.000 1.707 58 M HN 0.279 nan 8.290 nan 0.000 0.427 59 P HA 0.224 nan 4.420 nan 0.000 0.276 59 P C -0.929 176.308 177.300 -0.104 0.000 1.244 59 P CA -0.330 62.544 63.100 -0.376 0.000 0.801 59 P CB 0.801 32.531 31.700 0.050 0.000 1.006 60 L N 1.183 122.319 121.223 -0.145 0.000 2.417 60 L HA 0.375 4.695 4.340 -0.034 0.000 0.268 60 L C 1.223 178.078 176.870 -0.026 0.000 1.158 60 L CA -0.114 54.633 54.840 -0.154 0.000 0.819 60 L CB -0.008 41.930 42.059 -0.202 0.000 1.112 60 L HN 0.393 nan 8.230 nan 0.000 0.458 61 R N 0.825 121.286 120.500 -0.064 0.000 2.534 61 R HA 0.534 4.853 4.340 -0.034 0.000 0.301 61 R C -0.852 175.360 176.300 -0.146 0.000 0.961 61 R CA -0.376 55.575 56.100 -0.249 0.000 0.871 61 R CB 1.872 31.983 30.300 -0.315 0.000 1.170 61 R HN 0.835 nan 8.270 nan 0.000 0.446 62 T N -0.057 114.403 114.554 -0.158 0.000 2.930 62 T HA 0.418 4.747 4.350 -0.034 0.000 0.290 62 T C -0.416 174.241 174.700 -0.072 0.000 1.052 62 T CA -1.118 60.934 62.100 -0.080 0.000 1.017 62 T CB 1.366 70.207 68.868 -0.045 0.000 1.137 62 T HN 0.420 nan 8.240 nan 0.000 0.511 63 N N 2.509 121.184 118.700 -0.041 0.000 2.415 63 N HA 0.270 4.990 4.740 -0.034 0.000 0.246 63 N C -0.419 175.082 175.510 -0.016 0.000 1.078 63 N CA -0.445 52.588 53.050 -0.028 0.000 0.942 63 N CB 0.607 39.082 38.487 -0.019 0.000 1.140 63 N HN 0.370 nan 8.380 nan 0.000 0.501 64 R N 1.505 121.998 120.500 -0.011 0.000 2.711 64 R HA 0.461 4.781 4.340 -0.034 0.000 0.284 64 R C 0.469 176.774 176.300 0.009 0.000 0.968 64 R CA -0.813 55.288 56.100 0.003 0.000 0.924 64 R CB 1.266 31.574 30.300 0.013 0.000 1.162 64 R HN 0.370 nan 8.270 nan 0.000 0.465 65 M N 2.573 122.180 119.600 0.012 0.000 2.238 65 M HA 0.125 4.585 4.480 -0.034 0.000 0.347 65 M C 1.868 178.180 176.300 0.020 0.000 1.173 65 M CA 0.062 55.371 55.300 0.014 0.000 1.147 65 M CB 0.092 32.699 32.600 0.012 0.000 1.547 65 M HN 0.558 nan 8.290 nan 0.000 0.455 66 I N 2.050 122.633 120.570 0.021 0.000 2.229 66 I HA -0.407 3.742 4.170 -0.034 0.000 0.250 66 I C 2.870 179.004 176.117 0.029 0.000 1.096 66 I CA 2.187 63.503 61.300 0.027 0.000 1.358 66 I CB -0.663 37.352 38.000 0.025 0.000 1.047 66 I HN 0.886 nan 8.210 nan 0.000 0.422 67 R N 0.966 121.481 120.500 0.024 0.000 2.120 67 R HA -0.106 4.214 4.340 -0.034 0.000 0.234 67 R C 1.640 177.957 176.300 0.029 0.000 1.123 67 R CA 1.782 57.897 56.100 0.024 0.000 0.975 67 R CB -1.270 29.041 30.300 0.019 0.000 0.866 67 R HN 0.557 nan 8.270 nan 0.000 0.446 68 E N -0.344 119.874 120.200 0.030 0.000 2.499 68 E HA 0.193 4.523 4.350 -0.034 0.000 0.207 68 E C 1.478 178.106 176.600 0.047 0.000 1.034 68 E CA 0.095 56.516 56.400 0.035 0.000 1.098 68 E CB 0.719 30.436 29.700 0.028 0.000 1.148 68 E HN 0.580 nan 8.360 nan 0.000 0.447 69 G N 1.026 109.859 108.800 0.054 0.000 2.498 69 G HA2 -0.318 3.622 3.960 -0.034 0.000 0.219 69 G HA3 -0.318 3.622 3.960 -0.034 0.000 0.219 69 G C 1.443 176.407 174.900 0.107 0.000 1.119 69 G CA 0.997 46.141 45.100 0.072 0.000 0.766 69 G HN 0.440 nan 8.290 nan 0.000 0.552 70 E N 0.389 120.649 120.200 0.101 0.000 2.418 70 E HA 0.225 4.555 4.350 -0.034 0.000 0.197 70 E C 1.951 178.639 176.600 0.148 0.000 1.026 70 E CA 0.617 57.095 56.400 0.131 0.000 0.862 70 E CB -0.351 29.409 29.700 0.100 0.000 0.799 70 E HN 0.499 nan 8.360 nan 0.000 0.518 71 L N -0.273 121.017 121.223 0.113 0.000 2.769 71 L HA 0.223 4.543 4.340 -0.034 0.000 0.240 71 L C 2.204 179.130 176.870 0.092 0.000 1.163 71 L CA 0.172 55.071 54.840 0.097 0.000 0.962 71 L CB 0.481 42.575 42.059 0.059 0.000 1.258 71 L HN 0.342 nan 8.230 nan 0.000 0.513 72 E N 0.713 120.979 120.200 0.110 0.000 2.051 72 E HA -0.154 4.175 4.350 -0.034 0.000 0.192 72 E C -0.102 176.459 176.600 -0.065 0.000 0.991 72 E CA 1.159 57.560 56.400 0.002 0.000 0.799 72 E CB 0.192 29.880 29.700 -0.020 0.000 0.748 72 E HN 0.332 nan 8.360 nan 0.000 0.449 73 Y N 0.824 121.238 120.300 0.190 0.000 2.334 73 Y HA 0.143 4.673 4.550 -0.033 0.000 0.328 73 Y C 0.503 176.502 175.900 0.166 0.000 1.130 73 Y CA -0.727 57.509 58.100 0.226 0.000 1.163 73 Y CB 1.558 40.294 38.460 0.460 0.000 1.207 73 Y HN -0.024 nan 8.280 nan 0.000 0.471 74 S N 1.142 117.015 115.700 0.289 0.000 2.579 74 S HA 0.551 5.001 4.470 -0.034 0.000 0.275 74 S C 0.417 175.160 174.600 0.238 0.000 1.345 74 S CA -0.389 57.926 58.200 0.191 0.000 1.031 74 S CB 0.917 64.187 63.200 0.116 0.000 0.892 74 S HN 0.891 nan 8.310 nan 0.000 0.529 75 G N 0.412 109.287 108.800 0.124 0.000 2.557 75 G HA2 0.405 4.345 3.960 -0.034 0.000 0.302 75 G HA3 0.405 4.345 3.960 -0.034 0.000 0.302 75 G C 0.071 175.016 174.900 0.074 0.000 1.311 75 G CA -0.305 44.813 45.100 0.030 0.000 1.030 75 G HN 0.828 nan 8.290 nan 0.000 0.509 76 D N -1.960 118.405 120.400 -0.059 0.000 2.348 76 D HA -0.075 4.544 4.640 -0.034 0.000 0.216 76 D C 1.553 177.839 176.300 -0.023 0.000 0.970 76 D CA 0.871 54.817 54.000 -0.090 0.000 0.889 76 D CB 0.242 40.928 40.800 -0.190 0.000 0.912 76 D HN 0.416 nan 8.370 nan 0.000 0.524 77 Q N -0.225 119.570 119.800 -0.009 0.000 2.219 77 Q HA 0.126 4.446 4.340 -0.034 0.000 0.209 77 Q C -0.411 175.609 176.000 0.032 0.000 0.854 77 Q CA -0.213 55.595 55.803 0.007 0.000 0.960 77 Q CB 0.637 29.368 28.738 -0.012 0.000 1.116 77 Q HN 0.306 nan 8.270 nan 0.000 0.500 78 D N 0.046 120.480 120.400 0.057 0.000 2.437 78 D HA 0.258 4.878 4.640 -0.034 0.000 0.259 78 D C 0.215 176.563 176.300 0.080 0.000 1.118 78 D CA -0.494 53.542 54.000 0.060 0.000 1.017 78 D CB 1.073 41.910 40.800 0.063 0.000 1.120 78 D HN 0.002 nan 8.370 nan 0.000 0.541 79 L N 0.179 121.427 121.223 0.042 0.000 2.473 79 L HA 0.387 4.707 4.340 -0.034 0.000 0.268 79 L C 0.430 177.300 176.870 -0.001 0.000 1.215 79 L CA 0.136 54.988 54.840 0.020 0.000 0.823 79 L CB 0.407 42.452 42.059 -0.024 0.000 1.099 79 L HN 0.452 nan 8.230 nan 0.000 0.483 80 A N -0.001 122.795 122.820 -0.041 0.000 2.593 80 A HA 0.438 4.737 4.320 -0.034 0.000 0.290 80 A C 0.127 177.556 177.584 -0.257 0.000 1.126 80 A CA -0.614 51.329 52.037 -0.156 0.000 0.695 80 A CB 0.937 19.954 19.000 0.029 0.000 1.290 80 A HN 0.785 nan 8.150 nan 0.000 0.414 81 H N -0.577 118.384 119.070 -0.182 0.000 2.372 81 H HA 0.203 4.740 4.556 -0.031 0.000 0.301 81 H C -0.558 174.436 175.328 -0.557 0.000 1.065 81 H CA 1.456 57.292 56.048 -0.354 0.000 1.364 81 H CB 0.046 29.593 29.762 -0.358 0.000 1.406 81 H HN 0.471 nan 8.280 nan 0.000 0.521 82 F N 0.264 120.248 119.950 0.057 0.000 2.569 82 F HA 0.286 4.791 4.527 -0.036 0.000 0.312 82 F C -0.493 175.423 175.800 0.193 0.000 1.109 82 F CA -0.957 57.130 58.000 0.145 0.000 0.919 82 F CB 2.507 41.633 39.000 0.209 0.000 1.211 82 F HN -0.196 nan 8.300 nan 0.000 0.446 83 D N 2.844 123.542 120.400 0.495 0.000 2.381 83 D HA 0.186 4.805 4.640 -0.034 0.000 0.245 83 D C -1.089 175.500 176.300 0.482 0.000 1.297 83 D CA -0.181 54.153 54.000 0.556 0.000 0.931 83 D CB 0.687 41.803 40.800 0.527 0.000 1.334 83 D HN 0.397 nan 8.370 nan 0.000 0.535 84 E N 0.712 121.222 120.200 0.517 0.000 2.244 84 E HA 0.543 4.873 4.350 -0.034 0.000 0.266 84 E C 0.304 177.164 176.600 0.432 0.000 0.914 84 E CA -0.681 55.989 56.400 0.450 0.000 0.794 84 E CB 1.875 31.854 29.700 0.465 0.000 1.210 84 E HN 0.432 nan 8.360 nan 0.000 0.414 85 T N -2.907 111.845 114.554 0.330 0.000 2.905 85 T HA 0.218 4.548 4.350 -0.034 0.000 0.283 85 T C 1.075 175.951 174.700 0.294 0.000 1.031 85 T CA -0.597 61.680 62.100 0.294 0.000 1.002 85 T CB 1.260 70.263 68.868 0.225 0.000 1.200 85 T HN 0.534 nan 8.240 nan 0.000 0.560 86 H N 0.037 119.218 119.070 0.185 0.000 2.387 86 H HA -0.103 4.433 4.556 -0.033 0.000 0.299 86 H C 1.838 177.349 175.328 0.306 0.000 1.099 86 H CA 2.410 58.584 56.048 0.211 0.000 1.315 86 H CB 0.133 29.954 29.762 0.099 0.000 1.380 86 H HN 0.875 nan 8.280 nan 0.000 0.513 87 E N -0.252 120.139 120.200 0.318 0.000 2.106 87 E HA -0.125 4.205 4.350 -0.034 0.000 0.192 87 E C 2.149 178.881 176.600 0.219 0.000 0.984 87 E CA 1.707 58.254 56.400 0.246 0.000 0.806 87 E CB 0.110 29.919 29.700 0.182 0.000 0.750 87 E HN 0.614 nan 8.360 nan 0.000 0.458 88 T N -1.369 113.309 114.554 0.206 0.000 2.942 88 T HA -0.049 4.281 4.350 -0.034 0.000 0.265 88 T C 1.901 176.700 174.700 0.165 0.000 1.062 88 T CA 0.414 62.623 62.100 0.183 0.000 1.139 88 T CB 0.009 68.996 68.868 0.199 0.000 0.883 88 T HN -0.009 nan 8.240 nan 0.000 0.468 89 M N 0.475 120.184 119.600 0.182 0.000 2.159 89 M HA 0.070 4.530 4.480 -0.034 0.000 0.263 89 M C 2.143 178.385 176.300 -0.096 0.000 1.063 89 M CA 1.231 56.611 55.300 0.133 0.000 1.110 89 M CB -1.304 31.425 32.600 0.215 0.000 1.374 89 M HN 0.438 nan 8.290 nan 0.000 0.411 90 Y N 1.034 121.155 120.300 -0.300 0.000 2.165 90 Y HA -0.169 4.362 4.550 -0.033 0.000 0.286 90 Y C 2.260 177.942 175.900 -0.363 0.000 1.155 90 Y CA 2.010 59.710 58.100 -0.667 0.000 1.164 90 Y CB -0.801 37.456 38.460 -0.339 0.000 0.978 90 Y HN 0.244 nan 8.280 nan 0.000 0.513 91 G N 0.105 108.821 108.800 -0.140 0.000 2.418 91 G HA2 -0.254 3.686 3.960 -0.034 0.000 0.217 91 G HA3 -0.254 3.686 3.960 -0.034 0.000 0.217 91 G C 1.741 176.541 174.900 -0.168 0.000 1.158 91 G CA 0.897 45.908 45.100 -0.148 0.000 0.771 91 G HN 0.395 nan 8.290 nan 0.000 0.545 92 R N -0.247 120.210 120.500 -0.072 0.000 2.096 92 R HA -0.000 4.319 4.340 -0.034 0.000 0.235 92 R C 2.430 178.713 176.300 -0.028 0.000 1.127 92 R CA 0.934 57.054 56.100 0.033 0.000 0.968 92 R CB -0.305 30.144 30.300 0.249 0.000 0.861 92 R HN 0.288 nan 8.270 nan 0.000 0.440 93 I N 0.586 121.004 120.570 -0.253 0.000 2.315 93 I HA -0.188 3.962 4.170 -0.034 0.000 0.248 93 I C 2.403 178.283 176.117 -0.395 0.000 1.117 93 I CA 1.189 62.258 61.300 -0.385 0.000 1.404 93 I CB -0.778 36.844 38.000 -0.630 0.000 1.071 93 I HN 0.083 nan 8.210 nan 0.000 0.419 94 R N 1.561 121.758 120.500 -0.506 0.000 2.083 94 R HA -0.216 4.103 4.340 -0.034 0.000 0.237 94 R C 2.357 178.497 176.300 -0.266 0.000 1.137 94 R CA 1.906 57.748 56.100 -0.430 0.000 0.951 94 R CB -0.269 29.743 30.300 -0.479 0.000 0.851 94 R HN 0.302 nan 8.270 nan 0.000 0.434 95 K N -0.519 119.747 120.400 -0.223 0.000 2.025 95 K HA -0.090 4.210 4.320 -0.034 0.000 0.207 95 K C 1.881 178.361 176.600 -0.200 0.000 1.049 95 K CA 1.539 57.715 56.287 -0.185 0.000 0.933 95 K CB -0.287 32.130 32.500 -0.137 0.000 0.714 95 K HN 0.152 nan 8.250 nan 0.000 0.438 96 V N 1.732 121.515 119.914 -0.219 0.000 2.515 96 V HA -0.167 3.933 4.120 -0.034 0.000 0.250 96 V C 1.917 177.879 176.094 -0.219 0.000 1.058 96 V CA 2.416 64.550 62.300 -0.277 0.000 1.064 96 V CB -0.406 31.138 31.823 -0.465 0.000 0.675 96 V HN 0.762 nan 8.190 nan 0.000 0.461 97 T N -2.573 111.874 114.554 -0.178 0.000 3.113 97 T HA 0.067 4.397 4.350 -0.034 0.000 0.256 97 T C 1.073 175.718 174.700 -0.092 0.000 1.131 97 T CA 0.759 62.816 62.100 -0.072 0.000 1.074 97 T CB -0.166 68.676 68.868 -0.043 0.000 0.944 97 T HN 0.411 nan 8.240 nan 0.000 0.516 98 S N 1.013 116.624 115.700 -0.148 0.000 2.523 98 S HA 0.151 4.601 4.470 -0.034 0.000 0.275 98 S C 0.812 175.289 174.600 -0.205 0.000 1.281 98 S CA -0.676 57.421 58.200 -0.172 0.000 1.050 98 S CB 0.474 63.548 63.200 -0.210 0.000 0.937 98 S HN 0.177 nan 8.310 nan 0.000 0.492 99 D N 2.764 123.057 120.400 -0.178 0.000 2.221 99 D HA -0.103 4.517 4.640 -0.034 0.000 0.204 99 D C 1.604 177.665 176.300 -0.398 0.000 0.982 99 D CA 1.394 55.283 54.000 -0.185 0.000 0.857 99 D CB -0.111 40.629 40.800 -0.099 0.000 0.934 99 D HN 0.535 nan 8.370 nan 0.000 0.475 100 V N -2.364 117.221 119.914 -0.549 0.000 3.421 100 V HA 0.427 4.527 4.120 -0.034 0.000 0.316 100 V C 1.041 176.329 176.094 -1.343 0.000 1.347 100 V CA -0.089 61.548 62.300 -1.104 0.000 1.183 100 V CB 0.133 31.609 31.823 -0.579 0.000 1.092 100 V HN -0.027 nan 8.190 nan 0.000 0.433 101 G N 0.060 108.379 108.800 -0.802 0.000 2.807 101 G HA2 0.309 4.249 3.960 -0.034 0.000 0.316 101 G HA3 0.309 4.249 3.960 -0.034 0.000 0.316 101 G C 0.209 174.885 174.900 -0.374 0.000 0.900 101 G CA -0.543 44.235 45.100 -0.537 0.000 1.499 101 G HN 0.629 nan 8.290 nan 0.000 0.484 102 W N 2.051 123.337 121.300 -0.023 0.000 2.392 102 W HA -0.026 4.613 4.660 -0.036 0.000 0.279 102 W C 2.360 178.866 176.519 -0.021 0.000 1.225 102 W CA 0.479 57.813 57.345 -0.018 0.000 1.233 102 W CB 0.133 29.584 29.460 -0.015 0.000 1.122 102 W HN 0.560 nan 8.180 nan 0.000 0.561 103 A N 0.252 123.151 122.820 0.132 0.000 1.969 103 A HA -0.120 4.179 4.320 -0.034 0.000 0.218 103 A C 1.532 179.134 177.584 0.030 0.000 1.169 103 A CA 1.313 53.389 52.037 0.065 0.000 0.635 103 A CB -0.206 18.802 19.000 0.014 0.000 0.810 103 A HN 0.133 nan 8.150 nan 0.000 0.445 104 E N -0.498 119.704 120.200 0.003 0.000 2.995 104 E HA 0.160 4.490 4.350 -0.034 0.000 0.203 104 E C -1.115 175.498 176.600 0.021 0.000 0.980 104 E CA -0.136 56.265 56.400 0.002 0.000 1.172 104 E CB 0.023 29.698 29.700 -0.041 0.000 1.088 104 E HN 0.455 nan 8.360 nan 0.000 0.463 105 N N 1.418 120.151 118.700 0.055 0.000 2.594 105 N HA 0.239 4.959 4.740 -0.034 0.000 0.280 105 N C -2.938 172.662 175.510 0.149 0.000 1.156 105 N CA -1.405 51.691 53.050 0.077 0.000 0.831 105 N CB 1.302 39.800 38.487 0.019 0.000 1.379 105 N HN -0.227 nan 8.380 nan 0.000 0.536 106 P HA 0.245 nan 4.420 nan 0.000 0.267 106 P C -2.573 174.763 177.300 0.059 0.000 1.200 106 P CA -0.626 62.516 63.100 0.071 0.000 0.772 106 P CB 0.142 31.876 31.700 0.058 0.000 0.855 107 P HA 0.162 nan 4.420 nan 0.000 0.276 107 P C -0.313 177.012 177.300 0.042 0.000 1.244 107 P CA -0.224 62.910 63.100 0.057 0.000 0.801 107 P CB 0.574 32.322 31.700 0.079 0.000 1.006 108 S N 0.731 116.454 115.700 0.038 0.000 2.641 108 S HA 0.343 4.793 4.470 -0.034 0.000 0.261 108 S C 0.221 174.831 174.600 0.017 0.000 1.257 108 S CA -0.498 57.714 58.200 0.021 0.000 0.983 108 S CB 0.125 63.330 63.200 0.009 0.000 0.990 108 S HN 0.303 nan 8.310 nan 0.000 0.572 109 R N 1.276 121.783 120.500 0.013 0.000 2.371 109 R HA 0.385 4.705 4.340 -0.034 0.000 0.312 109 R C -0.583 175.737 176.300 0.034 0.000 0.980 109 R CA -0.354 55.753 56.100 0.012 0.000 0.867 109 R CB 1.427 31.743 30.300 0.026 0.000 1.163 109 R HN 0.756 nan 8.270 nan 0.000 0.492 110 T N -0.472 114.089 114.554 0.011 0.000 2.945 110 T HA 0.629 4.959 4.350 -0.034 0.000 0.286 110 T C -0.246 174.473 174.700 0.033 0.000 1.025 110 T CA -1.022 61.086 62.100 0.012 0.000 1.039 110 T CB 2.115 70.973 68.868 -0.018 0.000 1.068 110 T HN 0.306 nan 8.240 nan 0.000 0.497 111 R N 0.555 121.071 120.500 0.028 0.000 2.514 111 R HA 0.415 4.735 4.340 -0.034 0.000 0.296 111 R C -1.792 174.486 176.300 -0.036 0.000 1.012 111 R CA -0.608 55.514 56.100 0.036 0.000 0.897 111 R CB 0.434 30.748 30.300 0.024 0.000 1.184 111 R HN 0.876 nan 8.270 nan 0.000 0.440 112 H N 3.998 123.074 119.070 0.009 0.000 2.746 112 H HA 0.303 4.841 4.556 -0.030 0.000 0.269 112 H C -0.656 174.708 175.328 0.059 0.000 1.248 112 H CA -0.500 55.563 56.048 0.025 0.000 1.258 112 H CB 0.677 30.412 29.762 -0.045 0.000 1.441 112 H HN 0.254 nan 8.280 nan 0.000 0.508 113 L N 4.731 126.047 121.223 0.155 0.000 2.295 113 L HA 0.241 4.561 4.340 -0.034 0.000 0.288 113 L C -0.735 176.237 176.870 0.170 0.000 1.079 113 L CA -0.237 54.673 54.840 0.117 0.000 0.830 113 L CB 0.177 42.274 42.059 0.063 0.000 1.200 113 L HN 0.328 nan 8.230 nan 0.000 0.438 114 V N 4.677 124.702 119.914 0.184 0.000 2.472 114 V HA 0.745 4.845 4.120 -0.034 0.000 0.290 114 V C 0.205 176.433 176.094 0.222 0.000 1.037 114 V CA -0.159 62.270 62.300 0.215 0.000 0.908 114 V CB 1.345 33.320 31.823 0.253 0.000 0.985 114 V HN 0.878 nan 8.190 nan 0.000 0.454 115 S N 2.566 118.357 115.700 0.151 0.000 2.800 115 S HA 0.450 4.899 4.470 -0.034 0.000 0.293 115 S C -0.516 174.124 174.600 0.067 0.000 1.209 115 S CA -0.417 57.861 58.200 0.129 0.000 0.884 115 S CB 1.047 64.299 63.200 0.086 0.000 1.244 115 S HN 0.889 nan 8.310 nan 0.000 0.540 116 N N -0.067 118.659 118.700 0.043 0.000 2.727 116 N HA -0.130 4.590 4.740 -0.034 0.000 0.249 116 N C -0.745 174.759 175.510 -0.010 0.000 1.048 116 N CA 0.871 53.924 53.050 0.004 0.000 0.714 116 N CB -1.626 36.854 38.487 -0.010 0.000 0.959 116 N HN 0.350 nan 8.380 nan 0.000 0.544 117 V N 1.042 120.966 119.914 0.015 0.000 2.439 117 V HA 0.228 4.327 4.120 -0.034 0.000 0.271 117 V C 0.915 177.006 176.094 -0.005 0.000 1.040 117 V CA -0.007 62.303 62.300 0.018 0.000 1.002 117 V CB 0.450 32.313 31.823 0.067 0.000 1.000 117 V HN 0.186 nan 8.190 nan 0.000 0.477 118 I N 5.860 126.411 120.570 -0.032 0.000 2.382 118 I HA 0.398 4.547 4.170 -0.034 0.000 0.286 118 I C -0.385 175.768 176.117 0.059 0.000 1.002 118 I CA -0.590 60.721 61.300 0.018 0.000 1.135 118 I CB 1.875 39.910 38.000 0.058 0.000 1.288 118 I HN 0.265 nan 8.210 nan 0.000 0.448 119 V N 6.573 126.544 119.914 0.095 0.000 2.394 119 V HA 0.414 4.514 4.120 -0.034 0.000 0.282 119 V C -0.004 176.223 176.094 0.222 0.000 1.031 119 V CA -0.640 61.722 62.300 0.103 0.000 0.881 119 V CB 1.572 33.366 31.823 -0.048 0.000 0.982 119 V HN 0.628 nan 8.190 nan 0.000 0.451 120 K N 2.863 123.450 120.400 0.311 0.000 2.378 120 K HA 0.541 4.841 4.320 -0.034 0.000 0.252 120 K C -0.589 176.209 176.600 0.330 0.000 0.931 120 K CA -0.748 55.727 56.287 0.313 0.000 0.794 120 K CB 2.091 34.793 32.500 0.337 0.000 1.181 120 K HN 0.702 nan 8.250 nan 0.000 0.425 121 E N 1.253 121.619 120.200 0.277 0.000 2.383 121 E HA 0.056 4.386 4.350 -0.034 0.000 0.264 121 E C 0.011 176.661 176.600 0.083 0.000 1.050 121 E CA 0.219 56.745 56.400 0.210 0.000 0.896 121 E CB 1.103 30.900 29.700 0.161 0.000 0.982 121 E HN 0.661 nan 8.360 nan 0.000 0.424 122 T N -1.091 113.453 114.554 -0.016 0.000 2.855 122 T HA 0.580 4.910 4.350 -0.034 0.000 0.275 122 T C 0.901 175.573 174.700 -0.047 0.000 1.022 122 T CA -0.228 61.856 62.100 -0.026 0.000 0.977 122 T CB 0.894 69.737 68.868 -0.042 0.000 1.559 122 T HN 0.305 nan 8.240 nan 0.000 0.600 123 A N -0.105 122.689 122.820 -0.044 0.000 2.218 123 A HA 0.356 4.655 4.320 -0.034 0.000 0.209 123 A C 1.030 178.578 177.584 -0.060 0.000 1.168 123 A CA 0.054 52.065 52.037 -0.043 0.000 0.804 123 A CB -0.637 18.345 19.000 -0.031 0.000 0.834 123 A HN 0.756 nan 8.150 nan 0.000 0.482 124 T N 2.644 117.145 114.554 -0.087 0.000 2.771 124 T HA 0.483 4.813 4.350 -0.034 0.000 0.281 124 T C -2.889 171.709 174.700 -0.170 0.000 0.982 124 T CA -1.200 60.837 62.100 -0.106 0.000 0.978 124 T CB 1.507 70.317 68.868 -0.098 0.000 0.930 124 T HN 0.014 nan 8.240 nan 0.000 0.447 125 P HA 0.250 nan 4.420 nan 0.000 0.268 125 P C 0.119 177.276 177.300 -0.238 0.000 1.205 125 P CA 0.185 63.184 63.100 -0.168 0.000 0.771 125 P CB 0.294 31.942 31.700 -0.086 0.000 0.858 126 D N -1.067 119.110 120.400 -0.372 0.000 3.028 126 D HA -0.123 4.497 4.640 -0.034 0.000 0.207 126 D C -0.448 175.522 176.300 -0.551 0.000 1.100 126 D CA 1.488 55.271 54.000 -0.362 0.000 0.995 126 D CB -1.905 38.850 40.800 -0.076 0.000 1.108 126 D HN 0.340 nan 8.370 nan 0.000 0.421 127 T N 0.380 114.506 114.554 -0.714 0.000 2.771 127 T HA 0.638 4.968 4.350 -0.034 0.000 0.281 127 T C -0.094 174.183 174.700 -0.704 0.000 0.982 127 T CA -0.358 61.451 62.100 -0.484 0.000 0.978 127 T CB 0.843 69.580 68.868 -0.219 0.000 0.930 127 T HN -0.079 nan 8.240 nan 0.000 0.447 128 F N 1.189 121.155 119.950 0.026 0.000 2.540 128 F HA 0.421 4.928 4.527 -0.034 0.000 0.317 128 F C 0.482 176.307 175.800 0.041 0.000 1.104 128 F CA -1.135 56.878 58.000 0.023 0.000 0.913 128 F CB 1.703 40.687 39.000 -0.026 0.000 1.170 128 F HN 0.425 nan 8.300 nan 0.000 0.450 129 E N 2.719 123.083 120.200 0.273 0.000 2.130 129 E HA 0.506 4.836 4.350 -0.034 0.000 0.284 129 E C -1.547 175.234 176.600 0.302 0.000 1.018 129 E CA -0.402 56.166 56.400 0.279 0.000 0.817 129 E CB 1.101 30.987 29.700 0.310 0.000 1.078 129 E HN 0.474 nan 8.360 nan 0.000 0.396 130 V N 4.765 124.792 119.914 0.188 0.000 2.409 130 V HA 0.242 4.341 4.120 -0.034 0.000 0.291 130 V C -0.147 175.893 176.094 -0.089 0.000 1.020 130 V CA -1.040 61.310 62.300 0.084 0.000 0.848 130 V CB 1.442 33.351 31.823 0.142 0.000 0.990 130 V HN 0.619 nan 8.190 nan 0.000 0.430 131 N N 3.182 121.616 118.700 -0.443 0.000 2.419 131 N HA 0.637 5.357 4.740 -0.034 0.000 0.277 131 N C -0.443 174.912 175.510 -0.258 0.000 1.006 131 N CA -0.051 52.650 53.050 -0.581 0.000 0.923 131 N CB 1.450 39.099 38.487 -1.398 0.000 1.140 131 N HN 0.909 nan 8.380 nan 0.000 0.488 132 S N 1.708 117.315 115.700 -0.156 0.000 2.618 132 S HA 0.890 5.340 4.470 -0.034 0.000 0.277 132 S C -1.099 173.487 174.600 -0.024 0.000 1.138 132 S CA -0.989 57.151 58.200 -0.100 0.000 0.844 132 S CB 1.306 64.380 63.200 -0.208 0.000 1.127 132 S HN 0.647 nan 8.310 nan 0.000 0.474 133 A N 1.066 123.891 122.820 0.009 0.000 2.337 133 A HA 0.960 5.260 4.320 -0.034 0.000 0.331 133 A C -0.758 176.906 177.584 0.134 0.000 1.137 133 A CA -0.942 51.110 52.037 0.025 0.000 0.807 133 A CB 0.614 19.595 19.000 -0.032 0.000 1.250 133 A HN 1.656 nan 8.150 nan 0.000 0.468 134 F N -0.917 119.041 119.950 0.014 0.000 2.631 134 F HA 0.816 5.323 4.527 -0.035 0.000 0.308 134 F C -1.354 174.484 175.800 0.064 0.000 1.097 134 F CA -1.227 56.798 58.000 0.042 0.000 0.952 134 F CB 1.267 40.306 39.000 0.064 0.000 1.307 134 F HN 0.344 nan 8.300 nan 0.000 0.450 135 I N 3.459 124.147 120.570 0.196 0.000 2.389 135 I HA 0.354 4.503 4.170 -0.034 0.000 0.288 135 I C -1.193 175.102 176.117 0.297 0.000 0.999 135 I CA -0.712 60.686 61.300 0.164 0.000 1.129 135 I CB 1.958 40.007 38.000 0.080 0.000 1.288 135 I HN 0.645 nan 8.210 nan 0.000 0.444 136 L N 7.563 129.023 121.223 0.396 0.000 2.264 136 L HA 0.359 4.679 4.340 -0.034 0.000 0.287 136 L C -1.146 175.856 176.870 0.220 0.000 1.039 136 L CA -0.624 54.324 54.840 0.180 0.000 0.829 136 L CB 0.629 42.711 42.059 0.037 0.000 1.211 136 L HN 0.528 nan 8.230 nan 0.000 0.427 137 Y N 5.986 126.281 120.300 -0.008 0.000 2.383 137 Y HA 0.365 4.894 4.550 -0.036 0.000 0.344 137 Y C -0.304 175.580 175.900 -0.027 0.000 0.986 137 Y CA -0.382 57.710 58.100 -0.013 0.000 1.175 137 Y CB 0.441 38.882 38.460 -0.032 0.000 1.152 137 Y HN 0.479 nan 8.280 nan 0.000 0.511 138 R N 6.777 127.119 120.500 -0.264 0.000 2.393 138 R HA 0.282 4.602 4.340 -0.034 0.000 0.315 138 R C -1.670 174.445 176.300 -0.307 0.000 0.952 138 R CA -0.375 55.632 56.100 -0.156 0.000 0.842 138 R CB 1.068 31.379 30.300 0.018 0.000 1.163 138 R HN 0.902 nan 8.270 nan 0.000 0.450 139 N N 4.240 122.855 118.700 -0.141 0.000 2.314 139 N HA 0.383 5.103 4.740 -0.034 0.000 0.294 139 N C -1.104 174.389 175.510 -0.028 0.000 1.029 139 N CA -0.392 52.601 53.050 -0.094 0.000 0.845 139 N CB 1.833 40.355 38.487 0.059 0.000 1.321 139 N HN 0.753 nan 8.380 nan 0.000 0.481 140 R N 2.841 123.322 120.500 -0.031 0.000 2.781 140 R HA 0.515 4.835 4.340 -0.034 0.000 0.269 140 R C 0.551 176.848 176.300 -0.004 0.000 1.025 140 R CA -0.624 55.471 56.100 -0.008 0.000 0.914 140 R CB 0.847 31.145 30.300 -0.003 0.000 1.236 140 R HN 0.420 nan 8.270 nan 0.000 0.465 141 L N -1.342 119.885 121.223 0.006 0.000 5.704 141 L HA -0.446 3.874 4.340 -0.034 0.000 0.053 141 L C 1.486 178.359 176.870 0.004 0.000 2.571 141 L CA 1.965 56.809 54.840 0.007 0.000 1.641 141 L CB -1.185 40.876 42.059 0.003 0.000 2.792 141 L HN 0.869 nan 8.230 nan 0.000 0.961 142 E N -0.630 119.570 120.200 -0.001 0.000 2.110 142 E HA 0.073 4.403 4.350 -0.034 0.000 0.193 142 E C 1.490 178.089 176.600 -0.002 0.000 0.950 142 E CA 0.773 57.173 56.400 -0.000 0.000 0.840 142 E CB 0.255 29.953 29.700 -0.003 0.000 0.809 142 E HN 0.420 nan 8.360 nan 0.000 0.465 143 R N 0.384 120.878 120.500 -0.010 0.000 2.541 143 R HA 0.169 4.488 4.340 -0.034 0.000 0.332 143 R C 0.174 176.455 176.300 -0.031 0.000 0.951 143 R CA -0.064 56.027 56.100 -0.014 0.000 1.136 143 R CB 0.568 30.860 30.300 -0.014 0.000 1.449 143 R HN 0.100 nan 8.270 nan 0.000 0.531 144 Q N 1.921 121.698 119.800 -0.038 0.000 2.286 144 Q HA 0.202 4.522 4.340 -0.034 0.000 0.267 144 Q C -1.039 174.897 176.000 -0.108 0.000 1.028 144 Q CA 0.307 56.073 55.803 -0.062 0.000 0.901 144 Q CB 0.877 29.586 28.738 -0.048 0.000 1.183 144 Q HN -0.140 nan 8.270 nan 0.000 0.392 145 V N 5.137 124.958 119.914 -0.154 0.000 2.483 145 V HA 0.330 4.430 4.120 -0.034 0.000 0.297 145 V C -0.977 174.927 176.094 -0.317 0.000 1.027 145 V CA -0.801 61.327 62.300 -0.286 0.000 0.855 145 V CB 2.055 33.718 31.823 -0.266 0.000 0.995 145 V HN 0.793 nan 8.190 nan 0.000 0.424 146 D N 5.481 125.641 120.400 -0.401 0.000 2.549 146 D HA 0.518 5.137 4.640 -0.034 0.000 0.251 146 D C -0.595 175.328 176.300 -0.629 0.000 1.153 146 D CA -0.124 53.589 54.000 -0.479 0.000 0.861 146 D CB 2.706 43.295 40.800 -0.351 0.000 1.207 146 D HN 0.332 nan 8.370 nan 0.000 0.543 147 I N 2.217 122.418 120.570 -0.615 0.000 2.336 147 I HA 0.361 4.510 4.170 -0.034 0.000 0.292 147 I C -0.435 175.365 176.117 -0.528 0.000 0.991 147 I CA -0.630 60.427 61.300 -0.404 0.000 1.227 147 I CB 0.696 38.594 38.000 -0.170 0.000 1.366 147 I HN 0.089 nan 8.210 nan 0.000 0.466 148 F N 4.454 124.433 119.950 0.048 0.000 2.522 148 F HA 0.813 5.334 4.527 -0.010 0.000 0.324 148 F C 0.273 176.104 175.800 0.051 0.000 1.077 148 F CA -0.657 57.417 58.000 0.123 0.000 0.944 148 F CB 1.930 41.142 39.000 0.354 0.000 1.175 148 F HN 0.423 nan 8.300 nan 0.000 0.468 149 A N 1.222 124.095 122.820 0.088 0.000 2.539 149 A HA 0.980 5.280 4.320 -0.034 0.000 0.296 149 A C -0.440 176.882 177.584 -0.436 0.000 1.073 149 A CA -0.135 51.750 52.037 -0.253 0.000 0.700 149 A CB 1.754 20.662 19.000 -0.152 0.000 1.296 149 A HN 1.318 nan 8.150 nan 0.000 0.405 150 G N 0.018 108.303 108.800 -0.858 0.000 2.323 150 G HA2 0.528 4.468 3.960 -0.034 0.000 0.291 150 G HA3 0.528 4.468 3.960 -0.034 0.000 0.291 150 G C -1.359 173.207 174.900 -0.557 0.000 1.278 150 G CA 0.014 44.769 45.100 -0.575 0.000 0.860 150 G HN 1.317 nan 8.290 nan 0.000 0.504 151 E N -0.831 119.304 120.200 -0.107 0.000 2.299 151 E HA 0.788 5.117 4.350 -0.034 0.000 0.265 151 E C -0.873 175.851 176.600 0.207 0.000 0.911 151 E CA -1.100 55.335 56.400 0.058 0.000 0.789 151 E CB 2.334 32.025 29.700 -0.014 0.000 1.246 151 E HN 0.490 nan 8.360 nan 0.000 0.427 152 R N 1.448 122.044 120.500 0.160 0.000 2.534 152 R HA 0.441 4.761 4.340 -0.034 0.000 0.301 152 R C -0.684 175.627 176.300 0.019 0.000 0.961 152 R CA -0.915 55.235 56.100 0.084 0.000 0.871 152 R CB 1.953 32.281 30.300 0.047 0.000 1.170 152 R HN 0.437 nan 8.270 nan 0.000 0.446 153 R N 1.678 122.202 120.500 0.040 0.000 2.275 153 R HA 0.250 4.570 4.340 -0.034 0.000 0.326 153 R C -1.022 175.362 176.300 0.139 0.000 0.973 153 R CA -0.510 55.640 56.100 0.083 0.000 0.854 153 R CB 0.916 31.304 30.300 0.146 0.000 1.156 153 R HN 0.452 nan 8.270 nan 0.000 0.487 154 D N 1.344 121.840 120.400 0.159 0.000 2.272 154 D HA 0.336 4.956 4.640 -0.034 0.000 0.247 154 D C -0.621 175.785 176.300 0.176 0.000 0.990 154 D CA -0.508 53.608 54.000 0.192 0.000 0.931 154 D CB 2.334 43.297 40.800 0.271 0.000 1.195 154 D HN 0.041 nan 8.370 nan 0.000 0.477 155 V N 2.333 122.338 119.914 0.153 0.000 2.350 155 V HA 0.380 4.479 4.120 -0.034 0.000 0.285 155 V C -0.159 175.982 176.094 0.079 0.000 1.014 155 V CA -0.640 61.731 62.300 0.119 0.000 0.831 155 V CB 1.002 32.890 31.823 0.108 0.000 1.000 155 V HN 0.288 nan 8.190 nan 0.000 0.433 156 L N 5.403 126.658 121.223 0.053 0.000 2.334 156 L HA 0.694 5.014 4.340 -0.034 0.000 0.276 156 L C 0.013 176.941 176.870 0.096 0.000 1.014 156 L CA -0.754 54.079 54.840 -0.012 0.000 0.815 156 L CB 2.145 44.050 42.059 -0.256 0.000 1.268 156 L HN 0.502 nan 8.230 nan 0.000 0.428 157 R N 1.961 122.519 120.500 0.097 0.000 2.514 157 R HA 0.457 4.777 4.340 -0.034 0.000 0.301 157 R C -0.580 175.818 176.300 0.163 0.000 0.962 157 R CA -1.066 55.095 56.100 0.102 0.000 0.882 157 R CB 1.957 32.258 30.300 0.001 0.000 1.143 157 R HN 0.481 nan 8.270 nan 0.000 0.452 158 R N 1.233 121.795 120.500 0.103 0.000 2.538 158 R HA 0.149 4.469 4.340 -0.034 0.000 0.282 158 R C -0.496 175.681 176.300 -0.205 0.000 1.009 158 R CA 0.462 56.432 56.100 -0.217 0.000 1.063 158 R CB 0.776 31.001 30.300 -0.125 0.000 0.945 158 R HN 0.674 nan 8.270 nan 0.000 0.414 159 A N 2.558 125.198 122.820 -0.300 0.000 2.549 159 A HA 0.219 4.518 4.320 -0.034 0.000 0.297 159 A C -0.973 176.509 177.584 -0.170 0.000 1.061 159 A CA -0.805 51.126 52.037 -0.178 0.000 0.690 159 A CB 1.520 20.448 19.000 -0.121 0.000 1.287 159 A HN 0.585 nan 8.150 nan 0.000 0.402 160 D N 2.187 122.519 120.400 -0.113 0.000 2.551 160 D HA 0.235 4.854 4.640 -0.034 0.000 0.223 160 D C -0.306 175.956 176.300 -0.063 0.000 1.144 160 D CA 0.522 54.470 54.000 -0.087 0.000 1.025 160 D CB -0.011 40.749 40.800 -0.067 0.000 1.085 160 D HN 0.599 nan 8.370 nan 0.000 0.506 161 N N -0.732 117.932 118.700 -0.060 0.000 3.278 161 N HA 0.041 4.760 4.740 -0.034 0.000 0.307 161 N C 0.406 175.911 175.510 -0.008 0.000 1.551 161 N CA -0.786 52.249 53.050 -0.025 0.000 0.794 161 N CB 0.331 38.811 38.487 -0.011 0.000 1.770 161 N HN -0.106 nan 8.380 nan 0.000 0.612 162 N N -1.451 117.257 118.700 0.014 0.000 2.364 162 N HA -0.025 4.695 4.740 -0.034 0.000 0.183 162 N C 0.334 175.876 175.510 0.054 0.000 1.022 162 N CA 0.715 53.780 53.050 0.025 0.000 0.883 162 N CB 0.028 38.531 38.487 0.026 0.000 0.965 162 N HN 0.382 nan 8.380 nan 0.000 0.438 163 L N -1.355 119.926 121.223 0.097 0.000 2.609 163 L HA 0.353 4.673 4.340 -0.034 0.000 0.230 163 L C 1.477 178.498 176.870 0.251 0.000 1.087 163 L CA 0.602 55.566 54.840 0.207 0.000 0.874 163 L CB 0.660 42.902 42.059 0.306 0.000 1.114 163 L HN 0.185 nan 8.230 nan 0.000 0.488 164 G N -0.949 107.878 108.800 0.047 0.000 2.217 164 G HA2 -0.282 3.657 3.960 -0.034 0.000 0.246 164 G HA3 -0.282 3.657 3.960 -0.034 0.000 0.246 164 G C 0.216 174.727 174.900 -0.650 0.000 0.990 164 G CA -0.006 44.946 45.100 -0.247 0.000 0.627 164 G HN 0.158 nan 8.290 nan 0.000 0.522 165 F N 0.801 120.673 119.950 -0.130 0.000 2.613 165 F HA 0.671 5.178 4.527 -0.033 0.000 0.310 165 F C 0.362 176.003 175.800 -0.264 0.000 1.085 165 F CA -0.283 57.500 58.000 -0.362 0.000 0.945 165 F CB 2.237 40.677 39.000 -0.933 0.000 1.298 165 F HN 0.330 nan 8.300 nan 0.000 0.455 166 S N 1.306 116.981 115.700 -0.042 0.000 2.568 166 S HA 0.831 5.281 4.470 -0.034 0.000 0.302 166 S C -0.915 173.656 174.600 -0.047 0.000 1.082 166 S CA -0.783 57.394 58.200 -0.038 0.000 1.009 166 S CB 1.574 64.743 63.200 -0.053 0.000 1.069 166 S HN 0.486 nan 8.310 nan 0.000 0.500 167 I N 2.079 122.639 120.570 -0.017 0.000 2.315 167 I HA 0.470 4.620 4.170 -0.034 0.000 0.291 167 I C 0.972 177.108 176.117 0.030 0.000 1.006 167 I CA -0.658 60.660 61.300 0.031 0.000 1.265 167 I CB 1.403 39.456 38.000 0.089 0.000 1.387 167 I HN 0.928 nan 8.210 nan 0.000 0.475 168 A N 6.016 128.870 122.820 0.058 0.000 1.993 168 A HA 0.300 4.600 4.320 -0.034 0.000 0.207 168 A C 0.784 178.441 177.584 0.122 0.000 1.224 168 A CA 0.623 52.700 52.037 0.067 0.000 0.749 168 A CB 0.365 19.393 19.000 0.047 0.000 0.884 168 A HN 0.662 nan 8.150 nan 0.000 0.467 169 K N -0.939 119.547 120.400 0.145 0.000 2.502 169 K HA 0.571 4.871 4.320 -0.034 0.000 0.257 169 K C -1.165 175.546 176.600 0.184 0.000 0.938 169 K CA -0.611 55.786 56.287 0.184 0.000 0.819 169 K CB 2.586 35.196 32.500 0.185 0.000 1.333 169 K HN 0.243 nan 8.250 nan 0.000 0.434 170 R N 1.549 122.149 120.500 0.167 0.000 2.510 170 R HA 0.311 4.631 4.340 -0.034 0.000 0.294 170 R C -1.576 174.724 176.300 -0.002 0.000 1.056 170 R CA -0.300 55.862 56.100 0.103 0.000 0.918 170 R CB 1.748 32.129 30.300 0.135 0.000 1.187 170 R HN 0.535 nan 8.270 nan 0.000 0.437 171 T N 6.099 120.682 114.554 0.048 0.000 2.770 171 T HA 0.441 4.771 4.350 -0.034 0.000 0.283 171 T C -0.179 174.473 174.700 -0.080 0.000 0.988 171 T CA -0.386 61.735 62.100 0.034 0.000 0.957 171 T CB 0.679 69.670 68.868 0.206 0.000 0.930 171 T HN 0.420 nan 8.240 nan 0.000 0.443 172 I N 4.198 124.659 120.570 -0.181 0.000 2.328 172 I HA 0.318 4.467 4.170 -0.034 0.000 0.287 172 I C -0.221 175.811 176.117 -0.142 0.000 1.012 172 I CA -0.450 60.772 61.300 -0.131 0.000 1.195 172 I CB 0.889 38.754 38.000 -0.224 0.000 1.350 172 I HN 0.379 nan 8.210 nan 0.000 0.464 173 L N 7.121 128.289 121.223 -0.092 0.000 2.270 173 L HA 0.390 4.709 4.340 -0.034 0.000 0.286 173 L C -0.402 176.484 176.870 0.027 0.000 1.059 173 L CA -0.541 54.249 54.840 -0.082 0.000 0.839 173 L CB 0.669 42.600 42.059 -0.214 0.000 1.221 173 L HN 0.451 nan 8.230 nan 0.000 0.431 174 L N 3.210 124.458 121.223 0.042 0.000 2.326 174 L HA 0.259 4.579 4.340 -0.034 0.000 0.278 174 L C 0.200 177.085 176.870 0.026 0.000 1.092 174 L CA 0.129 54.989 54.840 0.033 0.000 0.810 174 L CB 0.921 42.976 42.059 -0.007 0.000 1.153 174 L HN 0.390 nan 8.230 nan 0.000 0.439 175 D N 5.962 126.359 120.400 -0.004 0.000 2.508 175 D HA 0.476 5.096 4.640 -0.034 0.000 0.224 175 D C -0.435 175.863 176.300 -0.002 0.000 1.171 175 D CA 0.358 54.350 54.000 -0.013 0.000 1.006 175 D CB 0.416 41.191 40.800 -0.042 0.000 1.073 175 D HN 0.605 nan 8.370 nan 0.000 0.513 176 A N 0.524 123.342 122.820 -0.004 0.000 2.599 176 A HA 0.481 4.781 4.320 -0.034 0.000 0.294 176 A C 0.514 178.092 177.584 -0.010 0.000 1.055 176 A CA -0.477 51.558 52.037 -0.003 0.000 0.683 176 A CB 1.042 20.053 19.000 0.018 0.000 1.278 176 A HN 0.234 nan 8.150 nan 0.000 0.412 177 S N 0.076 115.769 115.700 -0.010 0.000 2.826 177 S HA 0.269 4.719 4.470 -0.034 0.000 0.193 177 S C 0.732 175.348 174.600 0.027 0.000 0.838 177 S CA 0.990 59.189 58.200 -0.003 0.000 0.844 177 S CB -0.538 62.650 63.200 -0.020 0.000 0.816 177 S HN 0.926 nan 8.310 nan 0.000 0.626 178 T N 4.199 118.759 114.554 0.011 0.000 2.870 178 T HA 0.425 4.754 4.350 -0.034 0.000 0.300 178 T C -0.477 174.225 174.700 0.003 0.000 0.989 178 T CA -0.278 61.830 62.100 0.014 0.000 1.139 178 T CB 0.166 69.034 68.868 0.001 0.000 0.920 178 T HN 0.119 nan 8.240 nan 0.000 0.537 179 L N 4.190 125.414 121.223 0.003 0.000 2.410 179 L HA 0.189 4.508 4.340 -0.034 0.000 0.273 179 L C 1.272 178.137 176.870 -0.008 0.000 1.152 179 L CA 0.284 55.120 54.840 -0.007 0.000 0.855 179 L CB 0.240 42.278 42.059 -0.035 0.000 1.129 179 L HN 0.676 nan 8.230 nan 0.000 0.463 180 L N 0.798 122.003 121.223 -0.031 0.000 2.529 180 L HA 0.140 4.460 4.340 -0.034 0.000 0.223 180 L C 1.160 177.986 176.870 -0.072 0.000 1.113 180 L CA 0.129 54.928 54.840 -0.069 0.000 0.861 180 L CB -0.096 41.894 42.059 -0.114 0.000 1.012 180 L HN 0.635 nan 8.230 nan 0.000 0.461 181 S N 0.892 116.576 115.700 -0.027 0.000 2.610 181 S HA 0.080 4.530 4.470 -0.034 0.000 0.273 181 S C 1.328 175.952 174.600 0.039 0.000 1.274 181 S CA -0.662 57.553 58.200 0.026 0.000 1.023 181 S CB 0.779 64.121 63.200 0.237 0.000 0.962 181 S HN 0.400 nan 8.310 nan 0.000 0.523 182 N N 2.310 121.026 118.700 0.027 0.000 2.409 182 N HA -0.062 4.658 4.740 -0.034 0.000 0.179 182 N C 0.015 175.540 175.510 0.025 0.000 1.032 182 N CA 0.621 53.681 53.050 0.017 0.000 0.898 182 N CB -0.661 37.830 38.487 0.006 0.000 0.971 182 N HN 0.718 nan 8.380 nan 0.000 0.441 183 N N -0.566 118.162 118.700 0.047 0.000 3.039 183 N HA 0.279 4.999 4.740 -0.034 0.000 0.257 183 N C -1.538 174.010 175.510 0.062 0.000 1.497 183 N CA -0.840 52.228 53.050 0.031 0.000 0.861 183 N CB 0.692 39.187 38.487 0.013 0.000 1.479 183 N HN -0.022 nan 8.380 nan 0.000 0.547 184 L N 1.096 122.330 121.223 0.020 0.000 2.679 184 L HA 0.352 4.671 4.340 -0.034 0.000 0.238 184 L C 0.636 177.530 176.870 0.039 0.000 1.330 184 L CA -0.402 54.479 54.840 0.067 0.000 0.935 184 L CB 0.693 42.803 42.059 0.086 0.000 1.243 184 L HN 0.780 nan 8.230 nan 0.000 0.484 185 S N -0.405 115.266 115.700 -0.049 0.000 2.650 185 S HA 0.126 4.576 4.470 -0.034 0.000 0.219 185 S C 0.677 175.092 174.600 -0.308 0.000 0.960 185 S CA -0.378 57.729 58.200 -0.155 0.000 0.925 185 S CB -0.032 63.111 63.200 -0.095 0.000 0.775 185 S HN 0.497 nan 8.310 nan 0.000 0.525 186 M N -0.038 119.377 119.600 -0.308 0.000 2.644 186 M HA 0.646 5.106 4.480 -0.034 0.000 0.316 186 M C -1.498 174.452 176.300 -0.583 0.000 1.200 186 M CA -1.077 53.971 55.300 -0.421 0.000 0.944 186 M CB 0.080 32.448 32.600 -0.386 0.000 1.691 186 M HN -0.026 nan 8.290 nan 0.000 0.471 187 F N 1.498 121.261 119.950 -0.311 0.000 2.399 187 F HA 0.630 5.138 4.527 -0.031 0.000 0.334 187 F C -0.447 175.143 175.800 -0.350 0.000 1.097 187 F CA -0.200 57.586 58.000 -0.357 0.000 1.076 187 F CB 1.072 39.627 39.000 -0.742 0.000 1.162 187 F HN 0.443 nan 8.300 nan 0.000 0.495 188 F N 0.000 119.984 119.950 0.056 0.000 2.286 188 F HA 0.000 4.504 4.527 -0.038 0.000 0.279 188 F CA 0.000 57.952 58.000 -0.079 0.000 1.383 188 F CB 0.000 38.862 39.000 -0.230 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574