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_T 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 0.000 175.616 175.800 -0.307 0.000 0.967 8 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 8 F CB 0.000 39.050 39.000 0.083 0.000 1.145 9 F N 5.313 124.813 119.950 -0.750 0.000 2.388 9 F HA 0.558 5.085 4.527 -0.000 0.000 0.358 9 F C 0.227 175.732 175.800 -0.492 0.000 1.122 9 F CA -0.634 57.048 58.000 -0.530 0.000 1.056 9 F CB 1.397 40.030 39.000 -0.612 0.000 1.155 9 F HN 0.257 nan 8.300 nan 0.000 0.461 10 K N 0.764 121.169 120.400 0.007 0.000 2.155 10 K HA 0.374 4.694 4.320 -0.000 0.000 0.237 10 K C 0.074 176.744 176.600 0.117 0.000 1.040 10 K CA -0.567 55.793 56.287 0.122 0.000 0.912 10 K CB 0.379 32.971 32.500 0.154 0.000 1.137 10 K HN 0.483 nan 8.250 nan 0.000 0.498 11 T N 1.635 116.266 114.554 0.128 0.000 2.891 11 T HA -0.092 4.258 4.350 -0.000 0.000 0.296 11 T C -0.026 174.760 174.700 0.143 0.000 1.025 11 T CA 0.174 62.365 62.100 0.153 0.000 1.149 11 T CB -0.245 68.695 68.868 0.121 0.000 1.007 11 T HN 0.267 nan 8.240 nan 0.000 0.528 12 F N 3.291 123.304 119.950 0.105 0.000 2.602 12 F HA 0.010 4.537 4.527 -0.001 0.000 0.385 12 F C 1.131 176.946 175.800 0.025 0.000 1.063 12 F CA -0.424 57.640 58.000 0.107 0.000 1.233 12 F CB 0.192 39.298 39.000 0.176 0.000 1.067 12 F HN 0.560 nan 8.300 nan 0.000 0.564 13 E N 7.756 127.560 120.200 -0.660 0.000 1.999 13 E HA -0.043 4.307 4.350 -0.000 0.000 0.296 13 E C -0.732 175.526 176.600 -0.571 0.000 1.187 13 E CA -0.320 55.705 56.400 -0.625 0.000 1.229 13 E CB -0.415 28.997 29.700 -0.480 0.000 1.131 13 E HN 0.562 nan 8.360 nan 0.000 0.478 14 W N 2.662 123.887 121.300 -0.126 0.000 2.274 14 W HA 0.138 4.798 4.660 -0.001 0.000 0.345 14 W C -2.276 174.249 176.519 0.011 0.000 1.265 14 W CA -2.128 55.258 57.345 0.070 0.000 1.293 14 W CB -0.478 29.098 29.460 0.193 0.000 1.175 14 W HN 0.126 nan 8.180 nan 0.000 0.577 15 P HA 0.108 nan 4.420 nan 0.000 0.279 15 P C 0.448 177.912 177.300 0.273 0.000 1.239 15 P CA -0.239 62.971 63.100 0.184 0.000 0.789 15 P CB 1.753 33.548 31.700 0.158 0.000 0.933 16 S N 1.470 117.279 115.700 0.182 0.000 2.359 16 S HA -0.163 4.306 4.470 -0.000 0.000 0.224 16 S C 0.999 175.692 174.600 0.155 0.000 1.035 16 S CA 1.227 59.542 58.200 0.191 0.000 1.018 16 S CB -0.395 62.871 63.200 0.110 0.000 0.876 16 S HN 0.530 nan 8.310 nan 0.000 0.448 17 K N 2.102 122.572 120.400 0.117 0.000 2.315 17 K HA 0.384 4.704 4.320 -0.000 0.000 0.291 17 K C -0.201 176.464 176.600 0.109 0.000 1.074 17 K CA -0.384 55.960 56.287 0.096 0.000 0.936 17 K CB 0.323 32.867 32.500 0.075 0.000 1.049 17 K HN 0.210 nan 8.250 nan 0.000 0.471 18 A N 3.588 126.464 122.820 0.093 0.000 2.483 18 A HA 0.345 4.665 4.320 -0.000 0.000 0.238 18 A C 0.126 177.749 177.584 0.065 0.000 1.070 18 A CA 0.045 52.130 52.037 0.080 0.000 0.770 18 A CB 0.231 19.258 19.000 0.044 0.000 1.008 18 A HN 0.917 nan 8.150 nan 0.000 0.497 19 A N 1.716 124.571 122.820 0.058 0.000 2.498 19 A HA 0.501 4.821 4.320 -0.000 0.000 0.239 19 A C 1.095 178.687 177.584 0.014 0.000 1.068 19 A CA 0.243 52.300 52.037 0.033 0.000 0.766 19 A CB -0.448 18.549 19.000 -0.005 0.000 1.003 19 A HN 1.955 nan 8.150 nan 0.000 0.497 20 G N 0.147 108.955 108.800 0.013 0.000 2.562 20 G HA2 0.278 4.238 3.960 -0.000 0.000 0.233 20 G HA3 0.278 4.238 3.960 -0.000 0.000 0.233 20 G C 0.904 175.800 174.900 -0.007 0.000 1.266 20 G CA -0.310 44.796 45.100 0.009 0.000 0.852 20 G HN 0.770 nan 8.290 nan 0.000 0.581 21 L N 0.672 121.895 121.223 -0.001 0.000 2.187 21 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 21 L C 2.697 179.560 176.870 -0.010 0.000 1.100 21 L CA 1.378 56.216 54.840 -0.004 0.000 0.765 21 L CB -0.441 41.620 42.059 0.004 0.000 0.904 21 L HN 0.515 nan 8.230 nan 0.000 0.437 22 E N 0.426 120.622 120.200 -0.007 0.000 2.028 22 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 22 E C 1.957 178.542 176.600 -0.025 0.000 0.988 22 E CA 0.848 57.244 56.400 -0.006 0.000 0.799 22 E CB -0.480 29.223 29.700 0.005 0.000 0.755 22 E HN 0.190 nan 8.360 nan 0.000 0.447 23 L N 0.881 122.075 121.223 -0.048 0.000 2.017 23 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 23 L C 2.330 179.102 176.870 -0.163 0.000 1.073 23 L CA 1.858 56.625 54.840 -0.121 0.000 0.745 23 L CB -0.745 41.215 42.059 -0.165 0.000 0.894 23 L HN 0.071 nan 8.230 nan 0.000 0.432 24 Q N 0.127 119.858 119.800 -0.115 0.000 2.062 24 Q HA -0.301 4.038 4.340 -0.000 0.000 0.209 24 Q C 2.214 178.150 176.000 -0.107 0.000 0.996 24 Q CA 2.512 58.252 55.803 -0.105 0.000 0.859 24 Q CB -0.713 27.994 28.738 -0.052 0.000 0.920 24 Q HN 0.690 nan 8.270 nan 0.000 0.415 25 N N -0.554 118.106 118.700 -0.067 0.000 2.120 25 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 25 N C 1.508 176.973 175.510 -0.075 0.000 1.024 25 N CA 1.445 54.464 53.050 -0.052 0.000 0.852 25 N CB -0.009 38.474 38.487 -0.008 0.000 1.003 25 N HN 0.401 nan 8.380 nan 0.000 0.424 26 E N 0.297 120.465 120.200 -0.054 0.000 2.058 26 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 26 E C 2.055 178.583 176.600 -0.120 0.000 0.997 26 E CA 1.147 57.559 56.400 0.019 0.000 0.801 26 E CB 0.010 29.799 29.700 0.147 0.000 0.746 26 E HN 0.390 nan 8.360 nan 0.000 0.450 27 I N 0.830 121.177 120.570 -0.372 0.000 2.500 27 I HA -0.188 3.982 4.170 -0.000 0.000 0.252 27 I C 2.146 177.996 176.117 -0.445 0.000 1.142 27 I CA 0.890 61.804 61.300 -0.643 0.000 1.451 27 I CB 0.004 37.562 38.000 -0.738 0.000 1.093 27 I HN 0.076 nan 8.210 nan 0.000 0.430 28 E N 0.203 120.207 120.200 -0.326 0.000 2.051 28 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 28 E C 2.188 178.306 176.600 -0.804 0.000 0.991 28 E CA 1.008 57.127 56.400 -0.469 0.000 0.799 28 E CB 0.030 29.512 29.700 -0.364 0.000 0.748 28 E HN 0.420 nan 8.360 nan 0.000 0.449 29 Q N -0.135 119.410 119.800 -0.425 0.000 2.119 29 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 29 Q C 2.050 177.994 176.000 -0.093 0.000 0.972 29 Q CA 0.873 56.549 55.803 -0.212 0.000 0.847 29 Q CB -0.467 28.265 28.738 -0.011 0.000 0.903 29 Q HN 0.302 nan 8.270 nan 0.000 0.433 30 F N 0.935 120.757 119.950 -0.214 0.000 2.063 30 F HA -0.333 4.194 4.527 -0.001 0.000 0.298 30 F C 1.902 177.631 175.800 -0.119 0.000 1.109 30 F CA 1.620 59.513 58.000 -0.178 0.000 1.212 30 F CB -0.505 38.266 39.000 -0.380 0.000 0.973 30 F HN 0.017 nan 8.300 nan 0.000 0.480 31 Y N -0.847 119.347 120.300 -0.177 0.000 2.274 31 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 31 Y C 2.331 178.212 175.900 -0.031 0.000 1.145 31 Y CA 1.283 59.281 58.100 -0.170 0.000 1.203 31 Y CB -1.292 37.150 38.460 -0.030 0.000 0.984 31 Y HN 0.163 nan 8.280 nan 0.000 0.533 32 Y N -0.533 119.818 120.300 0.086 0.000 2.263 32 Y HA -0.084 4.465 4.550 -0.001 0.000 0.292 32 Y C 2.377 178.270 175.900 -0.012 0.000 1.130 32 Y CA 0.460 58.587 58.100 0.045 0.000 1.179 32 Y CB -0.925 37.565 38.460 0.050 0.000 0.998 32 Y HN 0.028 nan 8.280 nan 0.000 0.532 33 R N 0.143 120.697 120.500 0.091 0.000 2.075 33 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 33 R C 2.218 178.475 176.300 -0.072 0.000 1.126 33 R CA 1.407 57.503 56.100 -0.007 0.000 0.963 33 R CB -0.292 29.982 30.300 -0.043 0.000 0.858 33 R HN 0.383 nan 8.270 nan 0.000 0.435 34 E N 0.633 120.719 120.200 -0.190 0.000 2.077 34 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 34 E C 1.814 178.364 176.600 -0.083 0.000 0.989 34 E CA 1.208 57.517 56.400 -0.152 0.000 0.800 34 E CB 0.021 29.561 29.700 -0.268 0.000 0.746 34 E HN 0.363 nan 8.360 nan 0.000 0.452 35 A N 0.702 123.482 122.820 -0.068 0.000 2.014 35 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 35 A C 2.086 179.642 177.584 -0.047 0.000 1.163 35 A CA 0.745 52.711 52.037 -0.119 0.000 0.652 35 A CB -0.226 18.790 19.000 0.028 0.000 0.808 35 A HN 0.192 nan 8.150 nan 0.000 0.449 36 Q N 0.039 119.853 119.800 0.024 0.000 2.020 36 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 36 Q C 2.188 178.239 176.000 0.086 0.000 0.982 36 Q CA 1.462 57.321 55.803 0.094 0.000 0.838 36 Q CB -0.513 28.252 28.738 0.045 0.000 0.899 36 Q HN 0.735 nan 8.270 nan 0.000 0.423 37 L N 0.178 121.401 121.223 0.000 0.000 1.990 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 37 L C 2.556 179.344 176.870 -0.135 0.000 1.072 37 L CA 1.211 56.036 54.840 -0.025 0.000 0.755 37 L CB -0.727 41.355 42.059 0.038 0.000 0.889 37 L HN 0.207 nan 8.230 nan 0.000 0.432 38 L N -0.508 120.564 121.223 -0.252 0.000 2.046 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 38 L C 2.027 178.738 176.870 -0.265 0.000 1.077 38 L CA 1.085 55.678 54.840 -0.413 0.000 0.747 38 L CB -0.575 41.063 42.059 -0.701 0.000 0.896 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 D N -1.566 118.747 120.400 -0.145 0.000 2.348 39 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 39 D C 1.521 177.605 176.300 -0.360 0.000 0.970 39 D CA 0.967 54.880 54.000 -0.145 0.000 0.889 39 D CB 0.051 40.807 40.800 -0.073 0.000 0.912 39 D HN 0.411 nan 8.370 nan 0.000 0.524 40 H N -0.288 118.695 119.070 -0.145 0.000 2.784 40 H HA 0.281 4.837 4.556 -0.000 0.000 0.273 40 H C 0.160 175.355 175.328 -0.222 0.000 1.112 40 H CA -0.060 55.906 56.048 -0.136 0.000 1.162 40 H CB 0.793 30.498 29.762 -0.094 0.000 1.586 40 H HN 0.023 nan 8.280 nan 0.000 0.548 41 R N -0.063 120.229 120.500 -0.346 0.000 3.656 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.297 41 R C 0.162 176.097 176.300 -0.607 0.000 1.166 41 R CA 0.517 56.167 56.100 -0.750 0.000 0.799 41 R CB -2.058 28.024 30.300 -0.363 0.000 1.285 41 R HN 0.232 nan 8.270 nan 0.000 0.477 42 A N 0.503 123.104 122.820 -0.364 0.000 3.056 42 A HA 0.313 4.632 4.320 -0.000 0.000 0.274 42 A C 0.767 178.309 177.584 -0.070 0.000 1.661 42 A CA -0.357 51.596 52.037 -0.140 0.000 1.363 42 A CB -0.426 18.549 19.000 -0.041 0.000 1.139 42 A HN 0.440 nan 8.150 nan 0.000 0.598 43 Y N 0.026 120.362 120.300 0.059 0.000 2.263 43 Y HA -0.149 4.400 4.550 -0.000 0.000 0.292 43 Y C 2.402 178.391 175.900 0.147 0.000 1.130 43 Y CA 1.508 59.646 58.100 0.064 0.000 1.179 43 Y CB 0.194 38.650 38.460 -0.006 0.000 0.998 43 Y HN 0.650 nan 8.280 nan 0.000 0.532 44 E N 0.410 120.769 120.200 0.265 0.000 2.152 44 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 44 E C 2.124 178.864 176.600 0.232 0.000 0.983 44 E CA 0.973 57.517 56.400 0.239 0.000 0.818 44 E CB -0.154 29.645 29.700 0.166 0.000 0.758 44 E HN 0.355 nan 8.360 nan 0.000 0.467 45 A N -0.312 122.615 122.820 0.179 0.000 1.897 45 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 45 A C 2.025 179.702 177.584 0.154 0.000 1.181 45 A CA 1.217 53.333 52.037 0.132 0.000 0.620 45 A CB -1.067 17.985 19.000 0.088 0.000 0.821 45 A HN 0.574 nan 8.150 nan 0.000 0.443 46 W N -0.285 121.023 121.300 0.013 0.000 2.378 46 W HA -0.171 4.489 4.660 -0.001 0.000 0.313 46 W C 1.810 178.338 176.519 0.014 0.000 1.197 46 W CA 1.757 59.090 57.345 -0.020 0.000 1.304 46 W CB -0.641 28.774 29.460 -0.076 0.000 1.148 46 W HN 0.339 nan 8.180 nan 0.000 0.494 47 F N 1.529 121.442 119.950 -0.062 0.000 2.250 47 F HA -0.181 4.345 4.527 -0.001 0.000 0.301 47 F C 2.164 177.839 175.800 -0.207 0.000 1.077 47 F CA 2.197 60.042 58.000 -0.258 0.000 1.348 47 F CB -0.746 38.231 39.000 -0.039 0.000 1.040 47 F HN -0.057 nan 8.300 nan 0.000 0.509 48 A N 0.219 123.005 122.820 -0.057 0.000 2.070 48 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 48 A C 2.142 179.610 177.584 -0.194 0.000 1.159 48 A CA 1.535 53.518 52.037 -0.090 0.000 0.656 48 A CB -1.047 17.964 19.000 0.019 0.000 0.800 48 A HN 0.518 nan 8.150 nan 0.000 0.453 49 L N -0.569 120.483 121.223 -0.284 0.000 2.395 49 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 49 L C 0.262 176.965 176.870 -0.278 0.000 1.130 49 L CA -0.049 54.655 54.840 -0.226 0.000 0.826 49 L CB -0.361 41.563 42.059 -0.226 0.000 0.941 49 L HN 0.262 nan 8.230 nan 0.000 0.451 50 L N 0.900 121.842 121.223 -0.468 0.000 2.313 50 L HA 0.149 4.489 4.340 -0.000 0.000 0.282 50 L C -0.119 176.629 176.870 -0.204 0.000 1.092 50 L CA -0.412 54.204 54.840 -0.374 0.000 0.831 50 L CB 0.396 42.108 42.059 -0.580 0.000 1.159 50 L HN 0.037 nan 8.230 nan 0.000 0.442 51 D N 3.268 123.593 120.400 -0.126 0.000 2.368 51 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 51 D C 0.958 177.129 176.300 -0.215 0.000 1.169 51 D CA -0.229 53.681 54.000 -0.149 0.000 0.906 51 D CB 1.177 41.922 40.800 -0.092 0.000 1.187 51 D HN 0.367 nan 8.370 nan 0.000 0.435 52 K N 0.818 120.989 120.400 -0.382 0.000 2.362 52 K HA -0.093 4.227 4.320 -0.000 0.000 0.200 52 K C 0.687 177.177 176.600 -0.182 0.000 1.046 52 K CA 0.760 56.711 56.287 -0.560 0.000 0.952 52 K CB 0.025 32.248 32.500 -0.462 0.000 0.753 52 K HN 0.489 nan 8.250 nan 0.000 0.466 53 D N 0.511 120.859 120.400 -0.086 0.000 2.427 53 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 53 D C 0.487 176.826 176.300 0.065 0.000 1.157 53 D CA -0.586 53.413 54.000 -0.001 0.000 0.828 53 D CB -0.579 40.212 40.800 -0.014 0.000 0.974 53 D HN 0.003 nan 8.370 nan 0.000 0.498 54 I N 1.634 122.260 120.570 0.093 0.000 2.752 54 I HA -0.044 4.125 4.170 -0.000 0.000 0.289 54 I C -0.207 176.069 176.117 0.265 0.000 1.197 54 I CA 0.373 61.769 61.300 0.159 0.000 1.432 54 I CB 0.256 38.340 38.000 0.141 0.000 1.359 54 I HN 0.098 nan 8.210 nan 0.000 0.571 55 H N 7.475 126.642 119.070 0.162 0.000 2.587 55 H HA 0.231 4.787 4.556 -0.001 0.000 0.325 55 H C -1.849 173.655 175.328 0.293 0.000 1.012 55 H CA -0.894 55.275 56.048 0.201 0.000 1.213 55 H CB 0.854 30.692 29.762 0.127 0.000 1.431 55 H HN 0.703 nan 8.280 nan 0.000 0.492 56 Y N 7.127 127.443 120.300 0.026 0.000 2.478 56 Y HA 0.257 4.807 4.550 -0.001 0.000 0.329 56 Y C -1.911 174.024 175.900 0.059 0.000 0.967 56 Y CA -0.931 57.202 58.100 0.054 0.000 1.255 56 Y CB 0.353 38.903 38.460 0.150 0.000 1.103 56 Y HN 0.511 nan 8.280 nan 0.000 0.497 57 F N 7.958 127.673 119.950 -0.391 0.000 2.518 57 F HA 0.583 5.109 4.527 -0.001 0.000 0.323 57 F C -1.347 174.350 175.800 -0.172 0.000 1.129 57 F CA -1.370 56.478 58.000 -0.255 0.000 0.920 57 F CB 1.552 40.331 39.000 -0.368 0.000 1.160 57 F HN 0.473 nan 8.300 nan 0.000 0.440 58 M N 10.236 129.509 119.600 -0.546 0.000 2.007 58 M HA 0.402 4.881 4.480 -0.000 0.000 0.285 58 M C -2.874 173.068 176.300 -0.598 0.000 0.893 58 M CA -1.944 53.050 55.300 -0.510 0.000 0.925 58 M CB 1.479 34.029 32.600 -0.083 0.000 1.568 58 M HN 0.276 nan 8.290 nan 0.000 0.414 59 P HA 0.171 nan 4.420 nan 0.000 0.274 59 P C -0.811 176.410 177.300 -0.131 0.000 1.246 59 P CA -0.275 62.557 63.100 -0.445 0.000 0.795 59 P CB 0.755 32.379 31.700 -0.126 0.000 1.006 60 L N 1.149 122.279 121.223 -0.155 0.000 2.452 60 L HA 0.300 4.640 4.340 -0.000 0.000 0.267 60 L C 1.327 178.208 176.870 0.019 0.000 1.188 60 L CA -0.006 54.764 54.840 -0.116 0.000 0.821 60 L CB -0.175 41.793 42.059 -0.150 0.000 1.102 60 L HN 0.320 nan 8.230 nan 0.000 0.470 61 R N 0.496 120.991 120.500 -0.009 0.000 2.562 61 R HA 0.530 4.870 4.340 -0.000 0.000 0.298 61 R C -0.670 175.579 176.300 -0.085 0.000 0.961 61 R CA -0.493 55.515 56.100 -0.152 0.000 0.881 61 R CB 2.220 32.391 30.300 -0.216 0.000 1.159 61 R HN 0.796 nan 8.270 nan 0.000 0.450 62 T N -0.745 113.750 114.554 -0.097 0.000 2.924 62 T HA 0.384 4.734 4.350 -0.000 0.000 0.291 62 T C -0.228 174.448 174.700 -0.039 0.000 1.045 62 T CA -1.130 60.946 62.100 -0.041 0.000 1.015 62 T CB 1.437 70.300 68.868 -0.009 0.000 1.103 62 T HN 0.333 nan 8.240 nan 0.000 0.496 63 N N 2.688 121.377 118.700 -0.018 0.000 2.420 63 N HA 0.278 5.017 4.740 -0.000 0.000 0.262 63 N C -0.335 175.176 175.510 0.002 0.000 1.144 63 N CA -0.342 52.703 53.050 -0.009 0.000 0.952 63 N CB 0.559 39.043 38.487 -0.005 0.000 1.081 63 N HN 0.424 nan 8.380 nan 0.000 0.480 64 R N 1.573 122.080 120.500 0.010 0.000 2.744 64 R HA 0.446 4.786 4.340 -0.000 0.000 0.279 64 R C 0.179 176.486 176.300 0.013 0.000 0.977 64 R CA -0.833 55.276 56.100 0.014 0.000 0.906 64 R CB 1.360 31.674 30.300 0.024 0.000 1.197 64 R HN 0.392 nan 8.270 nan 0.000 0.463 65 M N 2.565 122.169 119.600 0.006 0.000 2.238 65 M HA 0.130 4.609 4.480 -0.000 0.000 0.347 65 M C 1.981 178.279 176.300 -0.002 0.000 1.173 65 M CA 0.086 55.388 55.300 0.003 0.000 1.147 65 M CB -0.007 32.593 32.600 -0.000 0.000 1.547 65 M HN 0.604 nan 8.290 nan 0.000 0.455 66 I N 1.572 122.142 120.570 -0.000 0.000 2.147 66 I HA -0.404 3.766 4.170 -0.000 0.000 0.245 66 I C 2.256 178.354 176.117 -0.033 0.000 1.059 66 I CA 1.558 62.852 61.300 -0.010 0.000 1.320 66 I CB -0.418 37.581 38.000 -0.002 0.000 1.021 66 I HN 0.663 nan 8.210 nan 0.000 0.415 67 R N 0.754 121.239 120.500 -0.026 0.000 2.200 67 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 67 R C 0.830 177.104 176.300 -0.043 0.000 1.127 67 R CA 1.063 57.143 56.100 -0.033 0.000 0.989 67 R CB -0.566 29.721 30.300 -0.021 0.000 0.869 67 R HN 0.548 nan 8.270 nan 0.000 0.459 68 E N -0.915 119.262 120.200 -0.038 0.000 2.989 68 E HA 0.165 4.515 4.350 -0.000 0.000 0.207 68 E C 1.042 177.613 176.600 -0.048 0.000 0.989 68 E CA -0.200 56.176 56.400 -0.039 0.000 1.186 68 E CB 0.846 30.537 29.700 -0.015 0.000 1.141 68 E HN 0.260 nan 8.360 nan 0.000 0.454 69 G N 1.831 110.573 108.800 -0.097 0.000 2.432 69 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 69 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 69 G C 1.393 176.146 174.900 -0.245 0.000 1.135 69 G CA 0.561 45.583 45.100 -0.130 0.000 0.767 69 G HN 0.351 nan 8.290 nan 0.000 0.550 70 E N 0.804 120.807 120.200 -0.328 0.000 2.510 70 E HA -0.065 4.285 4.350 -0.000 0.000 0.202 70 E C 1.593 178.240 176.600 0.078 0.000 1.072 70 E CA 0.487 56.728 56.400 -0.264 0.000 0.883 70 E CB -0.324 29.259 29.700 -0.194 0.000 0.818 70 E HN 0.516 nan 8.360 nan 0.000 0.548 71 L N 0.503 121.785 121.223 0.098 0.000 2.857 71 L HA 0.230 4.569 4.340 -0.000 0.000 0.249 71 L C 2.179 179.150 176.870 0.168 0.000 1.172 71 L CA -0.133 54.788 54.840 0.133 0.000 0.980 71 L CB 0.063 42.162 42.059 0.066 0.000 1.299 71 L HN 0.033 nan 8.230 nan 0.000 0.535 72 E N 1.015 121.364 120.200 0.248 0.000 2.110 72 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 72 E C -0.187 176.380 176.600 -0.055 0.000 0.988 72 E CA 1.133 57.596 56.400 0.105 0.000 0.804 72 E CB 0.212 30.014 29.700 0.169 0.000 0.745 72 E HN 0.393 nan 8.360 nan 0.000 0.458 73 Y N 0.690 121.137 120.300 0.245 0.000 2.387 73 Y HA 0.171 4.721 4.550 -0.000 0.000 0.336 73 Y C 0.569 176.585 175.900 0.193 0.000 1.067 73 Y CA -0.866 57.365 58.100 0.218 0.000 1.114 73 Y CB 1.640 40.299 38.460 0.331 0.000 1.208 73 Y HN -0.051 nan 8.280 nan 0.000 0.458 74 S N 1.033 116.915 115.700 0.302 0.000 2.576 74 S HA 0.546 5.015 4.470 -0.000 0.000 0.272 74 S C 0.365 175.169 174.600 0.340 0.000 1.352 74 S CA -0.239 58.108 58.200 0.244 0.000 1.021 74 S CB 0.820 64.114 63.200 0.158 0.000 0.887 74 S HN 0.914 nan 8.310 nan 0.000 0.542 75 G N -0.264 108.691 108.800 0.259 0.000 2.820 75 G HA2 0.438 4.397 3.960 -0.000 0.000 0.291 75 G HA3 0.438 4.397 3.960 -0.000 0.000 0.291 75 G C -0.249 174.768 174.900 0.194 0.000 1.323 75 G CA -0.763 44.471 45.100 0.224 0.000 1.055 75 G HN 0.706 nan 8.290 nan 0.000 0.520 76 D N -0.190 120.249 120.400 0.064 0.000 2.378 76 D HA -0.028 4.612 4.640 -0.000 0.000 0.227 76 D C 1.227 177.540 176.300 0.022 0.000 1.012 76 D CA 0.666 54.648 54.000 -0.030 0.000 0.905 76 D CB 0.602 41.335 40.800 -0.111 0.000 0.895 76 D HN 0.281 nan 8.370 nan 0.000 0.532 77 Q N 0.193 120.027 119.800 0.058 0.000 2.189 77 Q HA 0.084 4.423 4.340 -0.000 0.000 0.223 77 Q C -0.251 175.793 176.000 0.074 0.000 0.828 77 Q CA 0.056 55.891 55.803 0.053 0.000 0.967 77 Q CB 1.301 30.061 28.738 0.037 0.000 1.139 77 Q HN 0.242 nan 8.270 nan 0.000 0.497 78 D N 0.481 120.945 120.400 0.106 0.000 2.268 78 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 78 D C 0.605 176.977 176.300 0.120 0.000 1.008 78 D CA -0.539 53.524 54.000 0.105 0.000 0.939 78 D CB 1.510 42.379 40.800 0.116 0.000 1.170 78 D HN -0.062 nan 8.370 nan 0.000 0.468 79 L N 0.368 121.635 121.223 0.074 0.000 2.489 79 L HA 0.285 4.624 4.340 -0.000 0.000 0.285 79 L C 0.660 177.552 176.870 0.035 0.000 1.259 79 L CA 0.422 55.291 54.840 0.047 0.000 0.828 79 L CB 0.080 42.138 42.059 -0.003 0.000 1.094 79 L HN 0.500 nan 8.230 nan 0.000 0.524 80 A N -0.318 122.489 122.820 -0.021 0.000 2.557 80 A HA 0.432 4.751 4.320 -0.000 0.000 0.292 80 A C 0.140 177.566 177.584 -0.263 0.000 1.139 80 A CA -0.624 51.329 52.037 -0.141 0.000 0.665 80 A CB 0.794 19.831 19.000 0.061 0.000 1.285 80 A HN 0.776 nan 8.150 nan 0.000 0.433 81 H N -1.043 117.943 119.070 -0.140 0.000 2.482 81 H HA 0.266 4.822 4.556 -0.000 0.000 0.286 81 H C -0.801 174.214 175.328 -0.522 0.000 1.017 81 H CA 1.237 57.102 56.048 -0.305 0.000 1.322 81 H CB 0.187 29.762 29.762 -0.313 0.000 1.426 81 H HN 0.413 nan 8.280 nan 0.000 0.546 82 F N 0.520 120.533 119.950 0.106 0.000 2.605 82 F HA 0.240 4.767 4.527 -0.000 0.000 0.320 82 F C -0.776 175.174 175.800 0.250 0.000 1.159 82 F CA -0.962 57.156 58.000 0.196 0.000 0.999 82 F CB 2.569 41.736 39.000 0.278 0.000 1.258 82 F HN -0.212 nan 8.300 nan 0.000 0.464 83 D N 3.350 124.055 120.400 0.508 0.000 2.323 83 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 83 D C -1.124 175.459 176.300 0.472 0.000 1.347 83 D CA -0.166 54.165 54.000 0.552 0.000 0.988 83 D CB 1.054 42.170 40.800 0.528 0.000 1.314 83 D HN 0.395 nan 8.370 nan 0.000 0.564 84 E N 0.945 121.448 120.200 0.504 0.000 2.277 84 E HA 0.446 4.795 4.350 -0.000 0.000 0.266 84 E C 0.320 177.164 176.600 0.407 0.000 0.901 84 E CA -0.676 55.981 56.400 0.430 0.000 0.782 84 E CB 1.891 31.848 29.700 0.427 0.000 1.228 84 E HN 0.437 nan 8.360 nan 0.000 0.424 85 T N -2.609 112.132 114.554 0.311 0.000 2.910 85 T HA 0.206 4.556 4.350 -0.000 0.000 0.279 85 T C 1.118 175.985 174.700 0.278 0.000 0.989 85 T CA -0.512 61.754 62.100 0.277 0.000 0.968 85 T CB 1.129 70.129 68.868 0.219 0.000 1.135 85 T HN 0.525 nan 8.240 nan 0.000 0.562 86 H N -0.123 119.045 119.070 0.163 0.000 2.387 86 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 86 H C 1.952 177.457 175.328 0.294 0.000 1.090 86 H CA 2.279 58.430 56.048 0.171 0.000 1.332 86 H CB 0.154 29.961 29.762 0.076 0.000 1.386 86 H HN 0.898 nan 8.280 nan 0.000 0.516 87 E N 0.077 120.459 120.200 0.304 0.000 2.072 87 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 87 E C 2.115 178.843 176.600 0.213 0.000 0.985 87 E CA 1.795 58.345 56.400 0.249 0.000 0.801 87 E CB 0.090 29.908 29.700 0.196 0.000 0.750 87 E HN 0.589 nan 8.360 nan 0.000 0.452 88 T N -1.174 113.501 114.554 0.201 0.000 2.896 88 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 88 T C 1.990 176.796 174.700 0.177 0.000 1.050 88 T CA 0.542 62.747 62.100 0.175 0.000 1.140 88 T CB -0.053 68.927 68.868 0.187 0.000 0.877 88 T HN 0.001 nan 8.240 nan 0.000 0.457 89 M N 0.472 120.200 119.600 0.213 0.000 2.108 89 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 89 M C 2.178 178.561 176.300 0.138 0.000 1.066 89 M CA 1.466 56.899 55.300 0.221 0.000 1.107 89 M CB -1.298 31.437 32.600 0.225 0.000 1.356 89 M HN 0.384 nan 8.290 nan 0.000 0.406 90 Y N 0.937 121.199 120.300 -0.062 0.000 2.224 90 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 90 Y C 2.336 178.083 175.900 -0.255 0.000 1.146 90 Y CA 1.684 59.501 58.100 -0.471 0.000 1.182 90 Y CB -0.868 37.316 38.460 -0.460 0.000 0.983 90 Y HN 0.254 nan 8.280 nan 0.000 0.524 91 G N -0.049 108.657 108.800 -0.157 0.000 2.440 91 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 91 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 91 G C 1.800 176.588 174.900 -0.187 0.000 1.154 91 G CA 0.917 45.909 45.100 -0.179 0.000 0.767 91 G HN 0.372 nan 8.290 nan 0.000 0.552 92 R N -0.235 120.226 120.500 -0.065 0.000 2.096 92 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 92 R C 2.482 178.767 176.300 -0.025 0.000 1.127 92 R CA 1.004 57.125 56.100 0.034 0.000 0.968 92 R CB -0.297 30.152 30.300 0.249 0.000 0.861 92 R HN 0.294 nan 8.270 nan 0.000 0.440 93 I N 0.556 121.007 120.570 -0.200 0.000 2.252 93 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 93 I C 2.348 178.214 176.117 -0.417 0.000 1.102 93 I CA 1.317 62.409 61.300 -0.347 0.000 1.385 93 I CB -0.803 36.895 38.000 -0.502 0.000 1.064 93 I HN 0.128 nan 8.210 nan 0.000 0.414 94 R N 1.245 121.398 120.500 -0.578 0.000 2.091 94 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 94 R C 2.348 178.476 176.300 -0.286 0.000 1.136 94 R CA 1.961 57.782 56.100 -0.466 0.000 0.959 94 R CB -0.169 29.820 30.300 -0.519 0.000 0.856 94 R HN 0.333 nan 8.270 nan 0.000 0.437 95 K N -0.476 119.780 120.400 -0.241 0.000 2.057 95 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 95 K C 1.796 178.271 176.600 -0.209 0.000 1.050 95 K CA 1.401 57.569 56.287 -0.198 0.000 0.935 95 K CB -0.215 32.196 32.500 -0.149 0.000 0.715 95 K HN 0.097 nan 8.250 nan 0.000 0.439 96 V N 1.606 121.384 119.914 -0.226 0.000 2.809 96 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 96 V C 1.633 177.586 176.094 -0.234 0.000 1.080 96 V CA 2.124 64.260 62.300 -0.274 0.000 1.102 96 V CB -0.257 31.306 31.823 -0.433 0.000 0.705 96 V HN 0.766 nan 8.190 nan 0.000 0.475 97 T N -3.079 111.356 114.554 -0.199 0.000 3.086 97 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 97 T C 0.927 175.570 174.700 -0.096 0.000 1.074 97 T CA 0.552 62.605 62.100 -0.079 0.000 0.988 97 T CB 0.044 68.885 68.868 -0.044 0.000 0.988 97 T HN 0.314 nan 8.240 nan 0.000 0.530 98 S N 1.102 116.709 115.700 -0.155 0.000 2.523 98 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 98 S C 0.967 175.451 174.600 -0.194 0.000 1.281 98 S CA -0.622 57.471 58.200 -0.179 0.000 1.050 98 S CB 0.383 63.444 63.200 -0.232 0.000 0.937 98 S HN 0.261 nan 8.310 nan 0.000 0.492 99 D N 2.641 122.944 120.400 -0.160 0.000 2.309 99 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 99 D C 1.530 177.645 176.300 -0.308 0.000 0.968 99 D CA 1.366 55.278 54.000 -0.146 0.000 0.882 99 D CB 0.144 40.901 40.800 -0.073 0.000 0.918 99 D HN 0.537 nan 8.370 nan 0.000 0.503 100 V N -2.684 116.928 119.914 -0.503 0.000 3.483 100 V HA 0.405 4.524 4.120 -0.000 0.000 0.301 100 V C 0.946 176.190 176.094 -1.416 0.000 1.389 100 V CA -0.222 61.418 62.300 -1.101 0.000 1.101 100 V CB 0.390 31.828 31.823 -0.642 0.000 0.971 100 V HN -0.072 nan 8.190 nan 0.000 0.434 101 G N 0.195 108.529 108.800 -0.777 0.000 2.444 101 G HA2 0.296 4.256 3.960 -0.000 0.000 0.303 101 G HA3 0.296 4.256 3.960 -0.000 0.000 0.303 101 G C 0.167 174.820 174.900 -0.412 0.000 1.032 101 G CA -0.378 44.390 45.100 -0.553 0.000 1.137 101 G HN 0.611 nan 8.290 nan 0.000 0.430 102 W N 2.379 123.666 121.300 -0.021 0.000 2.418 102 W HA 0.061 4.721 4.660 -0.000 0.000 0.292 102 W C 2.466 178.975 176.519 -0.017 0.000 1.213 102 W CA 0.521 57.856 57.345 -0.015 0.000 1.283 102 W CB 0.064 29.516 29.460 -0.013 0.000 1.119 102 W HN 0.582 nan 8.180 nan 0.000 0.542 103 A N 0.356 123.268 122.820 0.153 0.000 1.978 103 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 103 A C 1.520 179.132 177.584 0.046 0.000 1.170 103 A CA 1.529 53.614 52.037 0.081 0.000 0.636 103 A CB -0.299 18.719 19.000 0.030 0.000 0.810 103 A HN 0.163 nan 8.150 nan 0.000 0.448 104 E N -0.599 119.614 120.200 0.022 0.000 2.995 104 E HA 0.160 4.509 4.350 -0.000 0.000 0.203 104 E C -1.101 175.520 176.600 0.035 0.000 0.980 104 E CA -0.143 56.269 56.400 0.020 0.000 1.172 104 E CB 0.036 29.728 29.700 -0.012 0.000 1.088 104 E HN 0.437 nan 8.360 nan 0.000 0.463 105 N N 1.482 120.223 118.700 0.068 0.000 2.558 105 N HA 0.269 5.009 4.740 -0.000 0.000 0.285 105 N C -2.919 172.685 175.510 0.157 0.000 1.112 105 N CA -1.661 51.445 53.050 0.093 0.000 0.857 105 N CB 1.560 40.080 38.487 0.055 0.000 1.376 105 N HN -0.224 nan 8.380 nan 0.000 0.526 106 P HA 0.235 nan 4.420 nan 0.000 0.269 106 P C -2.560 174.778 177.300 0.064 0.000 1.209 106 P CA -0.732 62.413 63.100 0.075 0.000 0.776 106 P CB 0.118 31.854 31.700 0.059 0.000 0.876 107 P HA 0.056 nan 4.420 nan 0.000 0.272 107 P C -0.327 176.999 177.300 0.044 0.000 1.223 107 P CA 0.059 63.196 63.100 0.061 0.000 0.784 107 P CB 0.550 32.295 31.700 0.076 0.000 0.923 108 S N 1.410 117.134 115.700 0.041 0.000 2.641 108 S HA 0.317 4.787 4.470 -0.000 0.000 0.261 108 S C 0.392 175.003 174.600 0.018 0.000 1.257 108 S CA -0.516 57.698 58.200 0.024 0.000 0.983 108 S CB 0.182 63.391 63.200 0.014 0.000 0.990 108 S HN 0.348 nan 8.310 nan 0.000 0.572 109 R N 1.198 121.707 120.500 0.015 0.000 2.435 109 R HA 0.396 4.736 4.340 -0.000 0.000 0.308 109 R C -0.655 175.663 176.300 0.030 0.000 0.975 109 R CA -0.401 55.704 56.100 0.009 0.000 0.867 109 R CB 1.502 31.815 30.300 0.021 0.000 1.171 109 R HN 0.743 nan 8.270 nan 0.000 0.470 110 T N -0.454 114.100 114.554 0.001 0.000 2.925 110 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 110 T C -0.216 174.494 174.700 0.018 0.000 1.021 110 T CA -1.023 61.076 62.100 -0.002 0.000 1.042 110 T CB 2.079 70.907 68.868 -0.068 0.000 1.037 110 T HN 0.304 nan 8.240 nan 0.000 0.481 111 R N 0.636 121.155 120.500 0.033 0.000 2.476 111 R HA 0.424 4.764 4.340 -0.000 0.000 0.305 111 R C -1.660 174.625 176.300 -0.025 0.000 0.965 111 R CA -0.641 55.479 56.100 0.034 0.000 0.867 111 R CB 0.391 30.704 30.300 0.021 0.000 1.176 111 R HN 0.862 nan 8.270 nan 0.000 0.447 112 H N 3.918 122.987 119.070 -0.001 0.000 2.787 112 H HA 0.296 4.852 4.556 -0.000 0.000 0.275 112 H C -0.696 174.664 175.328 0.053 0.000 1.183 112 H CA -0.466 55.589 56.048 0.011 0.000 1.290 112 H CB 0.685 30.409 29.762 -0.064 0.000 1.438 112 H HN 0.235 nan 8.280 nan 0.000 0.487 113 L N 4.911 126.231 121.223 0.163 0.000 2.261 113 L HA 0.289 4.628 4.340 -0.000 0.000 0.289 113 L C -0.830 176.138 176.870 0.164 0.000 1.059 113 L CA -0.326 54.585 54.840 0.119 0.000 0.816 113 L CB 0.345 42.446 42.059 0.070 0.000 1.191 113 L HN 0.335 nan 8.230 nan 0.000 0.431 114 V N 4.704 124.719 119.914 0.168 0.000 2.427 114 V HA 0.760 4.879 4.120 -0.000 0.000 0.286 114 V C 0.158 176.371 176.094 0.198 0.000 1.034 114 V CA -0.165 62.253 62.300 0.197 0.000 0.893 114 V CB 1.389 33.355 31.823 0.238 0.000 0.982 114 V HN 0.882 nan 8.190 nan 0.000 0.452 115 S N 2.783 118.563 115.700 0.134 0.000 2.727 115 S HA 0.499 4.969 4.470 -0.000 0.000 0.278 115 S C -0.611 174.023 174.600 0.057 0.000 1.186 115 S CA -0.482 57.786 58.200 0.114 0.000 0.836 115 S CB 1.195 64.440 63.200 0.075 0.000 1.186 115 S HN 0.892 nan 8.310 nan 0.000 0.499 116 N N -0.190 118.534 118.700 0.039 0.000 2.754 116 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 116 N C -0.810 174.696 175.510 -0.007 0.000 1.093 116 N CA 0.832 53.883 53.050 0.003 0.000 0.699 116 N CB -1.741 36.736 38.487 -0.017 0.000 1.016 116 N HN 0.332 nan 8.380 nan 0.000 0.552 117 V N 1.253 121.180 119.914 0.022 0.000 2.427 117 V HA 0.255 4.374 4.120 -0.000 0.000 0.268 117 V C 0.931 177.027 176.094 0.002 0.000 1.046 117 V CA -0.065 62.252 62.300 0.028 0.000 0.970 117 V CB 0.430 32.307 31.823 0.089 0.000 1.001 117 V HN 0.177 nan 8.190 nan 0.000 0.476 118 I N 5.757 126.311 120.570 -0.026 0.000 2.378 118 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 118 I C -0.420 175.732 176.117 0.058 0.000 0.992 118 I CA -0.699 60.618 61.300 0.029 0.000 1.154 118 I CB 1.906 39.959 38.000 0.087 0.000 1.315 118 I HN 0.243 nan 8.210 nan 0.000 0.448 119 V N 6.491 126.467 119.914 0.103 0.000 2.435 119 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 119 V C -0.104 176.122 176.094 0.221 0.000 1.030 119 V CA -0.633 61.723 62.300 0.093 0.000 0.881 119 V CB 1.825 33.609 31.823 -0.065 0.000 0.983 119 V HN 0.661 nan 8.190 nan 0.000 0.445 120 K N 2.944 123.525 120.400 0.302 0.000 2.426 120 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 120 K C -0.525 176.269 176.600 0.323 0.000 0.941 120 K CA -0.684 55.788 56.287 0.309 0.000 0.808 120 K CB 2.357 35.063 32.500 0.342 0.000 1.265 120 K HN 0.767 nan 8.250 nan 0.000 0.432 121 E N 0.805 121.154 120.200 0.249 0.000 2.349 121 E HA 0.138 4.487 4.350 -0.000 0.000 0.262 121 E C -0.279 176.369 176.600 0.080 0.000 1.088 121 E CA -0.233 56.285 56.400 0.197 0.000 0.899 121 E CB 1.394 31.183 29.700 0.148 0.000 1.044 121 E HN 0.689 nan 8.360 nan 0.000 0.420 122 T N -2.496 112.046 114.554 -0.020 0.000 2.883 122 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 122 T C 0.737 175.404 174.700 -0.056 0.000 1.041 122 T CA -0.293 61.785 62.100 -0.037 0.000 1.007 122 T CB 1.453 70.285 68.868 -0.059 0.000 1.220 122 T HN 0.365 nan 8.240 nan 0.000 0.552 123 A N 0.406 123.199 122.820 -0.045 0.000 2.066 123 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 123 A C 1.245 178.791 177.584 -0.063 0.000 1.157 123 A CA 0.620 52.630 52.037 -0.045 0.000 0.670 123 A CB -1.022 17.958 19.000 -0.032 0.000 0.804 123 A HN 0.858 nan 8.150 nan 0.000 0.453 124 T N 2.658 117.162 114.554 -0.084 0.000 2.749 124 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 124 T C -2.772 171.832 174.700 -0.161 0.000 0.936 124 T CA -1.152 60.886 62.100 -0.103 0.000 1.060 124 T CB 1.199 70.009 68.868 -0.097 0.000 0.904 124 T HN 0.082 nan 8.240 nan 0.000 0.500 125 P HA 0.274 nan 4.420 nan 0.000 0.275 125 P C 0.148 177.313 177.300 -0.226 0.000 1.227 125 P CA 0.044 63.044 63.100 -0.166 0.000 0.781 125 P CB 0.352 31.998 31.700 -0.090 0.000 0.906 126 D N -1.154 119.038 120.400 -0.347 0.000 3.006 126 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 126 D C -0.495 175.471 176.300 -0.557 0.000 1.075 126 D CA 1.311 55.105 54.000 -0.343 0.000 1.000 126 D CB -1.889 38.841 40.800 -0.116 0.000 1.097 126 D HN 0.349 nan 8.370 nan 0.000 0.426 127 T N 0.739 114.850 114.554 -0.737 0.000 2.786 127 T HA 0.610 4.960 4.350 -0.000 0.000 0.283 127 T C -0.149 174.141 174.700 -0.683 0.000 0.992 127 T CA -0.386 61.414 62.100 -0.501 0.000 0.954 127 T CB 0.802 69.533 68.868 -0.228 0.000 0.934 127 T HN -0.088 nan 8.240 nan 0.000 0.440 128 F N 1.117 121.091 119.950 0.039 0.000 2.546 128 F HA 0.491 5.017 4.527 -0.001 0.000 0.320 128 F C 0.612 176.440 175.800 0.046 0.000 1.076 128 F CA -1.198 56.823 58.000 0.035 0.000 0.928 128 F CB 1.529 40.528 39.000 -0.002 0.000 1.189 128 F HN 0.375 nan 8.300 nan 0.000 0.465 129 E N 2.027 122.398 120.200 0.285 0.000 2.109 129 E HA 0.522 4.872 4.350 -0.000 0.000 0.278 129 E C -1.610 175.174 176.600 0.308 0.000 0.954 129 E CA -0.431 56.136 56.400 0.279 0.000 0.779 129 E CB 1.387 31.267 29.700 0.300 0.000 1.093 129 E HN 0.461 nan 8.360 nan 0.000 0.401 130 V N 4.578 124.598 119.914 0.177 0.000 2.417 130 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 130 V C -0.063 175.946 176.094 -0.141 0.000 1.024 130 V CA -0.992 61.342 62.300 0.057 0.000 0.861 130 V CB 1.586 33.464 31.823 0.092 0.000 0.985 130 V HN 0.617 nan 8.190 nan 0.000 0.436 131 N N 2.828 121.219 118.700 -0.516 0.000 2.443 131 N HA 0.745 5.484 4.740 -0.000 0.000 0.295 131 N C -0.606 174.741 175.510 -0.273 0.000 1.076 131 N CA -0.083 52.586 53.050 -0.636 0.000 0.919 131 N CB 1.724 39.365 38.487 -1.409 0.000 1.176 131 N HN 0.928 nan 8.380 nan 0.000 0.487 132 S N 0.821 116.411 115.700 -0.184 0.000 2.565 132 S HA 0.840 5.309 4.470 -0.000 0.000 0.269 132 S C -1.345 173.215 174.600 -0.066 0.000 1.153 132 S CA -1.033 57.097 58.200 -0.117 0.000 0.835 132 S CB 0.844 63.920 63.200 -0.206 0.000 1.122 132 S HN 0.703 nan 8.310 nan 0.000 0.462 133 A N 1.036 123.836 122.820 -0.034 0.000 2.330 133 A HA 0.979 5.299 4.320 -0.000 0.000 0.329 133 A C -0.699 176.927 177.584 0.070 0.000 1.135 133 A CA -0.912 51.099 52.037 -0.044 0.000 0.817 133 A CB 0.554 19.509 19.000 -0.075 0.000 1.269 133 A HN 1.707 nan 8.150 nan 0.000 0.469 134 F N -0.915 119.035 119.950 0.000 0.000 2.626 134 F HA 0.832 5.358 4.527 -0.000 0.000 0.311 134 F C -1.268 174.570 175.800 0.064 0.000 1.088 134 F CA -1.350 56.673 58.000 0.038 0.000 0.949 134 F CB 1.248 40.288 39.000 0.067 0.000 1.322 134 F HN 0.371 nan 8.300 nan 0.000 0.461 135 I N 3.133 123.868 120.570 0.275 0.000 2.436 135 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 135 I C -1.323 175.015 176.117 0.368 0.000 1.010 135 I CA -0.812 60.644 61.300 0.260 0.000 1.098 135 I CB 2.096 40.170 38.000 0.124 0.000 1.266 135 I HN 0.639 nan 8.210 nan 0.000 0.434 136 L N 7.137 128.624 121.223 0.441 0.000 2.280 136 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 136 L C -1.303 175.702 176.870 0.226 0.000 1.023 136 L CA -0.612 54.325 54.840 0.162 0.000 0.819 136 L CB 1.135 43.172 42.059 -0.037 0.000 1.212 136 L HN 0.506 nan 8.230 nan 0.000 0.420 137 Y N 5.905 126.200 120.300 -0.010 0.000 2.335 137 Y HA 0.453 5.002 4.550 -0.000 0.000 0.339 137 Y C -0.508 175.382 175.900 -0.017 0.000 0.987 137 Y CA -0.505 57.596 58.100 0.002 0.000 1.140 137 Y CB 0.646 39.093 38.460 -0.021 0.000 1.173 137 Y HN 0.473 nan 8.280 nan 0.000 0.486 138 R N 6.459 126.767 120.500 -0.321 0.000 2.439 138 R HA 0.281 4.620 4.340 -0.000 0.000 0.310 138 R C -1.730 174.394 176.300 -0.293 0.000 0.955 138 R CA -0.395 55.605 56.100 -0.167 0.000 0.853 138 R CB 1.184 31.494 30.300 0.016 0.000 1.171 138 R HN 0.894 nan 8.270 nan 0.000 0.449 139 N N 3.986 122.628 118.700 -0.096 0.000 2.399 139 N HA 0.272 5.012 4.740 -0.000 0.000 0.280 139 N C -1.289 174.218 175.510 -0.006 0.000 1.008 139 N CA -0.362 52.665 53.050 -0.038 0.000 0.894 139 N CB 1.727 40.293 38.487 0.133 0.000 1.273 139 N HN 0.612 nan 8.380 nan 0.000 0.486 140 R N 4.559 125.048 120.500 -0.018 0.000 2.744 140 R HA 0.483 4.823 4.340 -0.000 0.000 0.279 140 R C 0.492 176.793 176.300 0.002 0.000 0.977 140 R CA -0.329 55.770 56.100 -0.002 0.000 0.906 140 R CB 1.136 31.434 30.300 -0.004 0.000 1.197 140 R HN 0.573 nan 8.270 nan 0.000 0.463 141 L N 0.670 121.900 121.223 0.012 0.000 6.641 141 L HA -0.447 3.892 4.340 -0.000 0.000 0.053 141 L C 1.403 178.279 176.870 0.009 0.000 1.672 141 L CA 1.471 56.318 54.840 0.012 0.000 1.732 141 L CB -0.768 41.297 42.059 0.010 0.000 2.658 141 L HN 0.833 nan 8.230 nan 0.000 1.033 142 E N -0.557 119.646 120.200 0.005 0.000 2.028 142 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 142 E C 1.774 178.376 176.600 0.004 0.000 0.988 142 E CA 1.747 58.150 56.400 0.004 0.000 0.799 142 E CB 0.025 29.725 29.700 0.001 0.000 0.755 142 E HN 0.338 nan 8.360 nan 0.000 0.447 143 R N -0.311 120.187 120.500 -0.003 0.000 2.539 143 R HA 0.124 4.464 4.340 -0.000 0.000 0.342 143 R C 0.043 176.331 176.300 -0.019 0.000 0.941 143 R CA -0.087 56.010 56.100 -0.006 0.000 1.146 143 R CB 0.781 31.076 30.300 -0.008 0.000 1.541 143 R HN 0.099 nan 8.270 nan 0.000 0.525 144 Q N 1.735 121.519 119.800 -0.026 0.000 2.297 144 Q HA 0.212 4.552 4.340 -0.000 0.000 0.267 144 Q C -1.125 174.824 176.000 -0.086 0.000 1.006 144 Q CA 0.322 56.095 55.803 -0.050 0.000 0.896 144 Q CB 1.071 29.785 28.738 -0.040 0.000 1.186 144 Q HN -0.140 nan 8.270 nan 0.000 0.392 145 V N 5.243 125.078 119.914 -0.132 0.000 2.483 145 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 145 V C -1.034 174.883 176.094 -0.296 0.000 1.027 145 V CA -0.753 61.396 62.300 -0.252 0.000 0.855 145 V CB 2.050 33.746 31.823 -0.211 0.000 0.995 145 V HN 0.843 nan 8.190 nan 0.000 0.424 146 D N 5.702 125.869 120.400 -0.388 0.000 2.492 146 D HA 0.547 5.186 4.640 -0.000 0.000 0.248 146 D C -0.713 175.197 176.300 -0.650 0.000 1.101 146 D CA -0.156 53.555 54.000 -0.483 0.000 0.840 146 D CB 2.916 43.500 40.800 -0.359 0.000 1.209 146 D HN 0.317 nan 8.370 nan 0.000 0.524 147 I N 1.987 122.158 120.570 -0.665 0.000 2.378 147 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 147 I C -0.714 175.101 176.117 -0.503 0.000 0.992 147 I CA -0.754 60.294 61.300 -0.421 0.000 1.154 147 I CB 0.939 38.829 38.000 -0.183 0.000 1.315 147 I HN 0.104 nan 8.210 nan 0.000 0.448 148 F N 4.480 124.471 119.950 0.068 0.000 2.520 148 F HA 0.781 5.308 4.527 -0.000 0.000 0.322 148 F C 0.317 176.194 175.800 0.128 0.000 1.103 148 F CA -0.637 57.456 58.000 0.155 0.000 0.926 148 F CB 1.884 41.111 39.000 0.378 0.000 1.154 148 F HN 0.414 nan 8.300 nan 0.000 0.453 149 A N 1.494 124.393 122.820 0.131 0.000 2.384 149 A HA 1.013 5.333 4.320 -0.000 0.000 0.312 149 A C -0.270 177.071 177.584 -0.406 0.000 1.113 149 A CA -0.229 51.698 52.037 -0.184 0.000 0.779 149 A CB 1.667 20.577 19.000 -0.150 0.000 1.307 149 A HN 1.184 nan 8.150 nan 0.000 0.436 150 G N -0.276 107.940 108.800 -0.974 0.000 2.340 150 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 150 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 150 G C -1.432 172.991 174.900 -0.795 0.000 1.291 150 G CA -0.049 44.613 45.100 -0.730 0.000 0.841 150 G HN 1.148 nan 8.290 nan 0.000 0.500 151 E N -0.869 119.169 120.200 -0.270 0.000 2.320 151 E HA 0.786 5.136 4.350 -0.000 0.000 0.264 151 E C -0.879 175.792 176.600 0.118 0.000 0.923 151 E CA -1.099 55.253 56.400 -0.080 0.000 0.796 151 E CB 2.434 32.072 29.700 -0.103 0.000 1.262 151 E HN 0.450 nan 8.360 nan 0.000 0.428 152 R N 0.776 121.336 120.500 0.100 0.000 2.562 152 R HA 0.480 4.820 4.340 -0.000 0.000 0.298 152 R C -0.611 175.661 176.300 -0.047 0.000 0.961 152 R CA -0.875 55.246 56.100 0.034 0.000 0.881 152 R CB 1.972 32.294 30.300 0.036 0.000 1.159 152 R HN 0.436 nan 8.270 nan 0.000 0.450 153 R N 1.658 122.135 120.500 -0.039 0.000 2.371 153 R HA 0.288 4.628 4.340 -0.000 0.000 0.312 153 R C -1.255 175.091 176.300 0.078 0.000 0.980 153 R CA -0.676 55.429 56.100 0.007 0.000 0.867 153 R CB 1.301 31.631 30.300 0.050 0.000 1.163 153 R HN 0.457 nan 8.270 nan 0.000 0.492 154 D N 1.388 121.854 120.400 0.111 0.000 2.340 154 D HA 0.355 4.995 4.640 -0.000 0.000 0.240 154 D C -0.691 175.697 176.300 0.145 0.000 1.001 154 D CA -0.532 53.556 54.000 0.148 0.000 0.888 154 D CB 2.514 43.446 40.800 0.219 0.000 1.310 154 D HN 0.028 nan 8.370 nan 0.000 0.474 155 V N 2.464 122.454 119.914 0.127 0.000 2.384 155 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 155 V C -0.205 175.929 176.094 0.067 0.000 1.020 155 V CA -0.639 61.723 62.300 0.104 0.000 0.850 155 V CB 1.082 32.961 31.823 0.093 0.000 0.987 155 V HN 0.310 nan 8.190 nan 0.000 0.436 156 L N 5.701 126.957 121.223 0.056 0.000 2.365 156 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 156 L C -0.181 176.768 176.870 0.132 0.000 1.000 156 L CA -0.771 54.077 54.840 0.014 0.000 0.819 156 L CB 2.270 44.206 42.059 -0.205 0.000 1.284 156 L HN 0.532 nan 8.230 nan 0.000 0.418 157 R N 2.477 123.038 120.500 0.102 0.000 2.387 157 R HA 0.475 4.814 4.340 -0.000 0.000 0.314 157 R C -0.620 175.724 176.300 0.072 0.000 0.958 157 R CA -0.983 55.159 56.100 0.071 0.000 0.846 157 R CB 1.786 32.074 30.300 -0.020 0.000 1.147 157 R HN 0.507 nan 8.270 nan 0.000 0.447 158 R N 1.338 121.850 120.500 0.020 0.000 2.538 158 R HA 0.068 4.408 4.340 -0.000 0.000 0.273 158 R C -0.314 175.838 176.300 -0.247 0.000 0.967 158 R CA 0.663 56.555 56.100 -0.346 0.000 1.101 158 R CB 0.323 30.487 30.300 -0.227 0.000 0.908 158 R HN 0.663 nan 8.270 nan 0.000 0.411 159 A N 1.823 124.459 122.820 -0.307 0.000 2.549 159 A HA 0.153 4.473 4.320 -0.000 0.000 0.297 159 A C -1.050 176.439 177.584 -0.158 0.000 1.061 159 A CA -0.809 51.125 52.037 -0.172 0.000 0.690 159 A CB 1.751 20.685 19.000 -0.111 0.000 1.287 159 A HN 0.644 nan 8.150 nan 0.000 0.402 160 D N 1.566 121.902 120.400 -0.107 0.000 2.688 160 D HA 0.237 4.877 4.640 -0.000 0.000 0.228 160 D C 0.190 176.455 176.300 -0.057 0.000 1.116 160 D CA 0.129 54.080 54.000 -0.081 0.000 1.023 160 D CB -0.501 40.261 40.800 -0.065 0.000 1.100 160 D HN 0.577 nan 8.370 nan 0.000 0.487 161 N N -0.013 118.656 118.700 -0.051 0.000 3.294 161 N HA 0.239 4.978 4.740 -0.000 0.000 0.355 161 N C 0.652 176.161 175.510 -0.001 0.000 1.497 161 N CA -0.664 52.374 53.050 -0.019 0.000 0.707 161 N CB 0.080 38.563 38.487 -0.006 0.000 1.732 161 N HN -0.242 nan 8.380 nan 0.000 0.640 162 N N -1.043 117.669 118.700 0.019 0.000 2.244 162 N HA 0.036 4.776 4.740 -0.000 0.000 0.183 162 N C 0.836 176.378 175.510 0.054 0.000 1.016 162 N CA 0.859 53.925 53.050 0.027 0.000 0.866 162 N CB -0.293 38.209 38.487 0.025 0.000 0.980 162 N HN 0.433 nan 8.380 nan 0.000 0.430 163 L N -1.282 120.003 121.223 0.104 0.000 2.616 163 L HA 0.325 4.664 4.340 -0.000 0.000 0.229 163 L C 1.600 178.640 176.870 0.283 0.000 1.110 163 L CA 0.520 55.477 54.840 0.195 0.000 0.884 163 L CB 0.074 42.280 42.059 0.246 0.000 1.115 163 L HN 0.259 nan 8.230 nan 0.000 0.481 164 G N -1.128 107.737 108.800 0.109 0.000 2.317 164 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.227 164 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.227 164 G C 0.274 174.887 174.900 -0.477 0.000 1.042 164 G CA -0.104 44.918 45.100 -0.131 0.000 0.623 164 G HN 0.130 nan 8.290 nan 0.000 0.509 165 F N 1.314 121.244 119.950 -0.033 0.000 2.588 165 F HA 0.732 5.259 4.527 -0.000 0.000 0.314 165 F C 0.480 176.183 175.800 -0.162 0.000 1.069 165 F CA -0.318 57.523 58.000 -0.264 0.000 0.931 165 F CB 2.334 40.853 39.000 -0.801 0.000 1.260 165 F HN 0.372 nan 8.300 nan 0.000 0.465 166 S N 1.049 116.749 115.700 -0.001 0.000 2.568 166 S HA 0.815 5.285 4.470 -0.000 0.000 0.302 166 S C -0.958 173.626 174.600 -0.028 0.000 1.082 166 S CA -0.776 57.423 58.200 -0.001 0.000 1.009 166 S CB 1.446 64.624 63.200 -0.037 0.000 1.069 166 S HN 0.485 nan 8.310 nan 0.000 0.500 167 I N 2.359 122.927 120.570 -0.003 0.000 2.304 167 I HA 0.444 4.613 4.170 -0.000 0.000 0.291 167 I C 1.047 177.174 176.117 0.018 0.000 1.018 167 I CA -0.640 60.677 61.300 0.027 0.000 1.260 167 I CB 1.338 39.389 38.000 0.085 0.000 1.390 167 I HN 0.937 nan 8.210 nan 0.000 0.475 168 A N 6.671 129.514 122.820 0.038 0.000 1.924 168 A HA 0.259 4.578 4.320 -0.000 0.000 0.211 168 A C 0.827 178.469 177.584 0.096 0.000 1.198 168 A CA 0.746 52.810 52.037 0.045 0.000 0.657 168 A CB 0.347 19.365 19.000 0.029 0.000 0.852 168 A HN 0.622 nan 8.150 nan 0.000 0.454 169 K N -0.817 119.653 120.400 0.117 0.000 2.502 169 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 169 K C -1.289 175.397 176.600 0.144 0.000 0.938 169 K CA -0.627 55.751 56.287 0.152 0.000 0.819 169 K CB 2.701 35.296 32.500 0.158 0.000 1.333 169 K HN 0.256 nan 8.250 nan 0.000 0.434 170 R N 1.194 121.767 120.500 0.122 0.000 2.515 170 R HA 0.310 4.650 4.340 -0.000 0.000 0.291 170 R C -1.482 174.780 176.300 -0.064 0.000 1.046 170 R CA -0.220 55.910 56.100 0.050 0.000 0.914 170 R CB 1.830 32.177 30.300 0.078 0.000 1.191 170 R HN 0.585 nan 8.270 nan 0.000 0.435 171 T N 5.585 120.116 114.554 -0.039 0.000 2.797 171 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 171 T C -0.462 174.118 174.700 -0.200 0.000 0.991 171 T CA -0.437 61.610 62.100 -0.089 0.000 0.979 171 T CB 0.979 69.859 68.868 0.021 0.000 0.943 171 T HN 0.397 nan 8.240 nan 0.000 0.444 172 I N 3.444 123.839 120.570 -0.290 0.000 2.389 172 I HA 0.352 4.521 4.170 -0.000 0.000 0.288 172 I C -0.380 175.585 176.117 -0.253 0.000 0.999 172 I CA -0.477 60.686 61.300 -0.228 0.000 1.129 172 I CB 1.366 39.191 38.000 -0.292 0.000 1.288 172 I HN 0.403 nan 8.210 nan 0.000 0.444 173 L N 6.853 127.957 121.223 -0.197 0.000 2.314 173 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 173 L C -0.449 176.386 176.870 -0.058 0.000 1.068 173 L CA -0.611 54.138 54.840 -0.153 0.000 0.894 173 L CB 0.492 42.409 42.059 -0.236 0.000 1.275 173 L HN 0.425 nan 8.230 nan 0.000 0.432 174 L N 2.969 124.163 121.223 -0.047 0.000 2.367 174 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 174 L C 0.445 177.298 176.870 -0.027 0.000 1.129 174 L CA 0.349 55.165 54.840 -0.040 0.000 0.839 174 L CB 0.619 42.618 42.059 -0.099 0.000 1.133 174 L HN 0.378 nan 8.230 nan 0.000 0.453 175 D N 6.101 126.476 120.400 -0.042 0.000 2.608 175 D HA 0.416 5.055 4.640 -0.000 0.000 0.224 175 D C -0.377 175.910 176.300 -0.021 0.000 1.123 175 D CA 0.312 54.288 54.000 -0.040 0.000 1.030 175 D CB 0.270 41.032 40.800 -0.064 0.000 1.093 175 D HN 0.581 nan 8.370 nan 0.000 0.497 176 A N 0.239 123.049 122.820 -0.018 0.000 2.589 176 A HA 0.525 4.845 4.320 -0.000 0.000 0.296 176 A C 0.584 178.165 177.584 -0.005 0.000 1.062 176 A CA -0.532 51.498 52.037 -0.011 0.000 0.686 176 A CB 1.375 20.374 19.000 -0.001 0.000 1.282 176 A HN 0.203 nan 8.150 nan 0.000 0.404 177 S N 0.076 115.775 115.700 -0.002 0.000 2.860 177 S HA 0.236 4.705 4.470 -0.000 0.000 0.181 177 S C 0.682 175.306 174.600 0.040 0.000 0.763 177 S CA 0.909 59.116 58.200 0.012 0.000 0.829 177 S CB -0.607 62.589 63.200 -0.007 0.000 0.793 177 S HN 0.831 nan 8.310 nan 0.000 0.614 178 T N 4.155 118.722 114.554 0.020 0.000 2.853 178 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 178 T C -0.514 174.193 174.700 0.012 0.000 0.978 178 T CA -0.249 61.864 62.100 0.023 0.000 1.152 178 T CB 0.158 69.030 68.868 0.008 0.000 0.914 178 T HN 0.127 nan 8.240 nan 0.000 0.539 179 L N 4.573 125.807 121.223 0.019 0.000 2.418 179 L HA 0.188 4.527 4.340 -0.000 0.000 0.274 179 L C 1.259 178.126 176.870 -0.004 0.000 1.135 179 L CA 0.184 55.025 54.840 0.002 0.000 0.870 179 L CB 0.185 42.239 42.059 -0.009 0.000 1.154 179 L HN 0.701 nan 8.230 nan 0.000 0.462 180 L N 1.294 122.497 121.223 -0.034 0.000 2.395 180 L HA 0.033 4.373 4.340 -0.000 0.000 0.218 180 L C 1.260 178.087 176.870 -0.072 0.000 1.130 180 L CA 0.290 55.089 54.840 -0.068 0.000 0.826 180 L CB -0.181 41.809 42.059 -0.115 0.000 0.941 180 L HN 0.665 nan 8.230 nan 0.000 0.451 181 S 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54.840 0.028 0.000 0.935 184 L CB 0.649 42.773 42.059 0.108 0.000 1.243 184 L HN 0.812 nan 8.230 nan 0.000 0.484 185 S N -0.372 115.282 115.700 -0.077 0.000 2.515 185 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 185 S C 0.999 175.432 174.600 -0.278 0.000 0.987 185 S CA 0.007 58.118 58.200 -0.148 0.000 0.936 185 S CB -0.072 63.078 63.200 -0.083 0.000 0.766 185 S HN 0.514 nan 8.310 nan 0.000 0.528 186 M N 0.165 119.582 119.600 -0.305 0.000 2.368 186 M HA 0.611 5.091 4.480 -0.000 0.000 0.311 186 M C -1.080 174.843 176.300 -0.628 0.000 1.168 186 M CA -1.034 54.021 55.300 -0.408 0.000 1.044 186 M CB -0.590 31.723 32.600 -0.478 0.000 1.506 186 M HN 0.003 nan 8.290 nan 0.000 0.475 187 F N 0.770 120.483 119.950 -0.395 0.000 2.425 187 F HA 0.668 5.195 4.527 -0.000 0.000 0.331 187 F C -0.497 175.001 175.800 -0.503 0.000 1.085 187 F CA -0.224 57.504 58.000 -0.452 0.000 1.028 187 F CB 1.254 39.789 39.000 -0.774 0.000 1.177 187 F HN 0.439 nan 8.300 nan 0.000 0.487 188 F N 0.000 119.948 119.950 -0.004 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