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_X 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 0.000 175.739 175.800 -0.102 0.000 0.967 8 F CA 0.000 58.111 58.000 0.186 0.000 1.383 8 F CB 0.000 39.069 39.000 0.115 0.000 1.145 9 F N 2.380 122.490 119.950 0.267 0.000 2.720 9 F HA 0.275 4.802 4.527 0.001 0.000 0.301 9 F C 1.116 176.965 175.800 0.081 0.000 1.103 9 F CA 0.427 58.482 58.000 0.092 0.000 1.291 9 F CB 0.097 39.028 39.000 -0.114 0.000 1.086 9 F HN 0.669 nan 8.300 nan 0.000 0.592 10 K N -0.395 120.154 120.400 0.249 0.000 2.061 10 K HA -0.241 4.080 4.320 0.001 0.000 0.519 10 K C -0.285 176.412 176.600 0.163 0.000 1.621 10 K CA 0.804 57.167 56.287 0.127 0.000 1.039 10 K CB -1.826 30.636 32.500 -0.064 0.000 1.584 10 K HN 0.030 nan 8.250 nan 0.000 0.770 11 T N 0.980 115.605 114.554 0.118 0.000 2.902 11 T HA 0.132 4.482 4.350 0.001 0.000 0.301 11 T C 0.129 174.936 174.700 0.179 0.000 1.012 11 T CA -0.078 62.129 62.100 0.178 0.000 1.151 11 T CB -0.096 68.849 68.868 0.127 0.000 0.946 11 T HN 0.331 nan 8.240 nan 0.000 0.542 12 F N 3.711 123.764 119.950 0.173 0.000 2.607 12 F HA 0.061 4.588 4.527 0.001 0.000 0.374 12 F C 1.096 176.938 175.800 0.070 0.000 1.104 12 F CA -0.644 57.461 58.000 0.175 0.000 1.296 12 F CB 0.411 39.571 39.000 0.267 0.000 1.085 12 F HN 0.586 nan 8.300 nan 0.000 0.584 13 E N 6.801 126.605 120.200 -0.661 0.000 1.936 13 E HA 0.150 4.501 4.350 0.001 0.000 0.267 13 E C -1.429 174.871 176.600 -0.500 0.000 1.076 13 E CA -0.629 55.410 56.400 -0.602 0.000 0.870 13 E CB -0.232 29.183 29.700 -0.474 0.000 1.093 13 E HN 0.579 nan 8.360 nan 0.000 0.411 14 W N 3.040 124.325 121.300 -0.026 0.000 2.261 14 W HA 0.463 5.123 4.660 0.001 0.000 0.323 14 W C -2.231 174.328 176.519 0.066 0.000 1.243 14 W CA -2.989 54.449 57.345 0.155 0.000 1.210 14 W CB -0.246 29.379 29.460 0.274 0.000 1.149 14 W HN 0.210 nan 8.180 nan 0.000 0.562 15 P HA -0.026 nan 4.420 nan 0.000 0.271 15 P C 0.799 178.245 177.300 0.245 0.000 1.218 15 P CA 0.037 63.246 63.100 0.182 0.000 0.780 15 P CB 1.743 33.545 31.700 0.170 0.000 0.901 16 S N 1.671 117.458 115.700 0.145 0.000 2.359 16 S HA -0.165 4.306 4.470 0.001 0.000 0.223 16 S C 0.902 175.593 174.600 0.152 0.000 1.039 16 S CA 1.186 59.476 58.200 0.149 0.000 1.042 16 S CB -0.327 62.922 63.200 0.080 0.000 0.915 16 S HN 0.545 nan 8.310 nan 0.000 0.439 17 K N 1.104 121.575 120.400 0.118 0.000 2.234 17 K HA 0.555 4.876 4.320 0.001 0.000 0.277 17 K C -0.298 176.369 176.600 0.112 0.000 1.038 17 K CA -0.360 55.987 56.287 0.100 0.000 0.888 17 K CB 1.110 33.654 32.500 0.073 0.000 1.091 17 K HN 0.339 nan 8.250 nan 0.000 0.467 18 A N 3.108 125.988 122.820 0.100 0.000 2.448 18 A HA 0.393 4.714 4.320 0.001 0.000 0.239 18 A C 0.052 177.683 177.584 0.078 0.000 1.080 18 A CA 0.057 52.149 52.037 0.093 0.000 0.779 18 A CB 0.187 19.220 19.000 0.054 0.000 1.026 18 A HN 0.914 nan 8.150 nan 0.000 0.499 19 A N 0.673 123.538 122.820 0.075 0.000 2.507 19 A HA 0.485 4.805 4.320 0.001 0.000 0.235 19 A C 1.036 178.639 177.584 0.031 0.000 1.070 19 A CA 0.279 52.350 52.037 0.057 0.000 0.768 19 A CB -0.511 18.508 19.000 0.032 0.000 1.011 19 A HN 1.921 nan 8.150 nan 0.000 0.502 20 G N -0.135 108.683 108.800 0.030 0.000 2.491 20 G HA2 0.347 4.307 3.960 0.001 0.000 0.238 20 G HA3 0.347 4.307 3.960 0.001 0.000 0.238 20 G C 0.864 175.766 174.900 0.003 0.000 1.277 20 G CA -0.344 44.769 45.100 0.021 0.000 0.851 20 G HN 0.745 nan 8.290 nan 0.000 0.573 21 L N 1.021 122.247 121.223 0.006 0.000 2.081 21 L HA -0.167 4.174 4.340 0.001 0.000 0.212 21 L C 2.756 179.623 176.870 -0.005 0.000 1.080 21 L CA 1.572 56.413 54.840 0.001 0.000 0.754 21 L CB -0.354 41.710 42.059 0.008 0.000 0.893 21 L HN 0.545 nan 8.230 nan 0.000 0.433 22 E N 0.077 120.276 120.200 -0.001 0.000 2.072 22 E HA -0.204 4.147 4.350 0.001 0.000 0.191 22 E C 1.958 178.548 176.600 -0.018 0.000 0.985 22 E CA 0.908 57.308 56.400 -0.000 0.000 0.801 22 E CB -0.270 29.436 29.700 0.011 0.000 0.750 22 E HN 0.255 nan 8.360 nan 0.000 0.452 23 L N 0.688 121.890 121.223 -0.037 0.000 2.072 23 L HA -0.134 4.206 4.340 0.001 0.000 0.205 23 L C 2.292 179.064 176.870 -0.163 0.000 1.079 23 L CA 1.711 56.488 54.840 -0.105 0.000 0.752 23 L CB -0.527 41.459 42.059 -0.122 0.000 0.906 23 L HN 0.020 nan 8.230 nan 0.000 0.436 24 Q N 0.087 119.822 119.800 -0.108 0.000 2.112 24 Q HA -0.279 4.062 4.340 0.001 0.000 0.206 24 Q C 2.179 178.116 176.000 -0.105 0.000 0.987 24 Q CA 2.369 58.111 55.803 -0.101 0.000 0.858 24 Q CB -0.613 28.096 28.738 -0.048 0.000 0.905 24 Q HN 0.689 nan 8.270 nan 0.000 0.420 25 N N -0.415 118.244 118.700 -0.068 0.000 2.142 25 N HA -0.179 4.562 4.740 0.001 0.000 0.186 25 N C 1.502 176.963 175.510 -0.082 0.000 1.023 25 N CA 1.365 54.384 53.050 -0.052 0.000 0.852 25 N CB -0.008 38.474 38.487 -0.008 0.000 0.998 25 N HN 0.401 nan 8.380 nan 0.000 0.424 26 E N 0.207 120.363 120.200 -0.073 0.000 2.085 26 E HA -0.164 4.187 4.350 0.001 0.000 0.194 26 E C 2.052 178.519 176.600 -0.220 0.000 0.994 26 E CA 0.846 57.229 56.400 -0.028 0.000 0.801 26 E CB 0.090 29.850 29.700 0.099 0.000 0.743 26 E HN 0.393 nan 8.360 nan 0.000 0.453 27 I N 1.135 121.444 120.570 -0.435 0.000 2.233 27 I HA -0.188 3.982 4.170 0.001 0.000 0.243 27 I C 2.162 178.016 176.117 -0.438 0.000 1.093 27 I CA 1.290 62.203 61.300 -0.644 0.000 1.380 27 I CB -1.051 36.596 38.000 -0.588 0.000 1.067 27 I HN 0.136 nan 8.210 nan 0.000 0.413 28 E N 0.406 120.421 120.200 -0.309 0.000 2.038 28 E HA -0.254 4.097 4.350 0.001 0.000 0.195 28 E C 2.182 178.309 176.600 -0.788 0.000 1.000 28 E CA 1.163 57.298 56.400 -0.441 0.000 0.803 28 E CB -0.048 29.451 29.700 -0.335 0.000 0.750 28 E HN 0.424 nan 8.360 nan 0.000 0.448 29 Q N -0.160 119.385 119.800 -0.425 0.000 2.135 29 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 29 Q C 2.022 177.961 176.000 -0.102 0.000 0.981 29 Q CA 1.061 56.744 55.803 -0.201 0.000 0.856 29 Q CB -0.428 28.310 28.738 -0.001 0.000 0.902 29 Q HN 0.314 nan 8.270 nan 0.000 0.425 30 F N 0.339 120.128 119.950 -0.269 0.000 2.102 30 F HA -0.263 4.265 4.527 0.001 0.000 0.298 30 F C 1.797 177.498 175.800 -0.165 0.000 1.105 30 F CA 1.254 59.122 58.000 -0.220 0.000 1.239 30 F CB -0.376 38.389 39.000 -0.392 0.000 0.991 30 F HN -0.011 nan 8.300 nan 0.000 0.474 31 Y N -0.641 119.520 120.300 -0.230 0.000 2.224 31 Y HA -0.237 4.313 4.550 0.001 0.000 0.289 31 Y C 2.375 178.234 175.900 -0.070 0.000 1.146 31 Y CA 1.522 59.493 58.100 -0.216 0.000 1.182 31 Y CB -1.397 36.992 38.460 -0.119 0.000 0.983 31 Y HN 0.115 nan 8.280 nan 0.000 0.524 32 Y N -0.367 119.980 120.300 0.078 0.000 2.242 32 Y HA -0.153 4.398 4.550 0.001 0.000 0.291 32 Y C 2.396 178.287 175.900 -0.016 0.000 1.137 32 Y CA 0.690 58.812 58.100 0.038 0.000 1.181 32 Y CB -0.988 37.498 38.460 0.045 0.000 0.989 32 Y HN 0.057 nan 8.280 nan 0.000 0.527 33 R N -0.028 120.521 120.500 0.081 0.000 2.090 33 R HA -0.124 4.216 4.340 0.001 0.000 0.228 33 R C 2.226 178.482 176.300 -0.073 0.000 1.110 33 R CA 1.157 57.255 56.100 -0.003 0.000 0.973 33 R CB -0.258 30.027 30.300 -0.025 0.000 0.869 33 R HN 0.398 nan 8.270 nan 0.000 0.440 34 E N 0.929 121.006 120.200 -0.204 0.000 2.031 34 E HA -0.213 4.138 4.350 0.001 0.000 0.193 34 E C 1.995 178.554 176.600 -0.070 0.000 0.994 34 E CA 1.278 57.594 56.400 -0.141 0.000 0.800 34 E CB -0.060 29.496 29.700 -0.241 0.000 0.752 34 E HN 0.322 nan 8.360 nan 0.000 0.447 35 A N 1.257 124.045 122.820 -0.053 0.000 1.927 35 A HA -0.271 4.050 4.320 0.001 0.000 0.220 35 A C 2.153 179.716 177.584 -0.036 0.000 1.185 35 A CA 1.764 53.754 52.037 -0.078 0.000 0.639 35 A CB -0.657 18.398 19.000 0.092 0.000 0.820 35 A HN 0.305 nan 8.150 nan 0.000 0.451 36 Q N -0.551 119.268 119.800 0.032 0.000 2.084 36 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 36 Q C 2.214 178.254 176.000 0.068 0.000 0.978 36 Q CA 1.422 57.277 55.803 0.087 0.000 0.844 36 Q CB -0.425 28.345 28.738 0.054 0.000 0.898 36 Q HN 0.758 nan 8.270 nan 0.000 0.426 37 L N -0.061 121.158 121.223 -0.006 0.000 2.046 37 L HA -0.198 4.142 4.340 0.001 0.000 0.208 37 L C 2.431 179.205 176.870 -0.159 0.000 1.077 37 L CA 0.876 55.700 54.840 -0.026 0.000 0.747 37 L CB -0.441 41.656 42.059 0.064 0.000 0.896 37 L HN 0.176 nan 8.230 nan 0.000 0.432 38 L N -0.725 120.330 121.223 -0.281 0.000 2.056 38 L HA -0.191 4.149 4.340 0.001 0.000 0.207 38 L C 2.134 178.852 176.870 -0.252 0.000 1.078 38 L CA 0.985 55.562 54.840 -0.438 0.000 0.749 38 L CB -0.564 41.077 42.059 -0.696 0.000 0.901 38 L HN 0.240 nan 8.230 nan 0.000 0.433 39 D N -1.186 119.149 120.400 -0.108 0.000 2.264 39 D HA -0.143 4.497 4.640 0.001 0.000 0.208 39 D C 1.737 177.886 176.300 -0.252 0.000 0.966 39 D CA 1.167 55.116 54.000 -0.085 0.000 0.864 39 D CB -0.052 40.733 40.800 -0.025 0.000 0.933 39 D HN 0.416 nan 8.370 nan 0.000 0.499 40 H N -0.195 118.797 119.070 -0.131 0.000 2.549 40 H HA 0.270 4.826 4.556 0.001 0.000 0.279 40 H C 0.131 175.342 175.328 -0.195 0.000 1.018 40 H CA -0.022 55.953 56.048 -0.121 0.000 1.175 40 H CB 0.609 30.322 29.762 -0.082 0.000 1.485 40 H HN 0.005 nan 8.280 nan 0.000 0.543 41 R N -0.026 120.287 120.500 -0.312 0.000 3.423 41 R HA -0.147 4.193 4.340 0.001 0.000 0.271 41 R C 0.079 176.084 176.300 -0.491 0.000 1.093 41 R CA 0.491 56.189 56.100 -0.670 0.000 0.730 41 R CB -1.987 28.152 30.300 -0.268 0.000 1.190 41 R HN 0.268 nan 8.270 nan 0.000 0.437 42 A N 0.287 122.903 122.820 -0.341 0.000 3.126 42 A HA 0.342 4.662 4.320 0.001 0.000 0.268 42 A C 0.729 178.283 177.584 -0.051 0.000 1.605 42 A CA -0.482 51.483 52.037 -0.120 0.000 1.305 42 A CB -0.349 18.634 19.000 -0.029 0.000 1.160 42 A HN 0.455 nan 8.150 nan 0.000 0.609 43 Y N -0.072 120.288 120.300 0.099 0.000 2.163 43 Y HA -0.199 4.351 4.550 0.001 0.000 0.288 43 Y C 2.433 178.452 175.900 0.198 0.000 1.136 43 Y CA 1.617 59.794 58.100 0.129 0.000 1.147 43 Y CB -0.007 38.496 38.460 0.071 0.000 0.987 43 Y HN 0.640 nan 8.280 nan 0.000 0.509 44 E N 0.776 121.150 120.200 0.289 0.000 2.049 44 E HA -0.268 4.083 4.350 0.001 0.000 0.198 44 E C 2.284 179.034 176.600 0.250 0.000 1.007 44 E CA 1.703 58.245 56.400 0.236 0.000 0.809 44 E CB -0.464 29.334 29.700 0.163 0.000 0.749 44 E HN 0.351 nan 8.360 nan 0.000 0.450 45 A N -0.352 122.583 122.820 0.191 0.000 1.933 45 A HA -0.173 4.148 4.320 0.001 0.000 0.218 45 A C 2.121 179.808 177.584 0.172 0.000 1.175 45 A CA 1.580 53.708 52.037 0.150 0.000 0.628 45 A CB -1.280 17.784 19.000 0.106 0.000 0.814 45 A HN 0.657 nan 8.150 nan 0.000 0.444 46 W N -0.537 120.787 121.300 0.041 0.000 2.388 46 W HA -0.151 4.509 4.660 0.001 0.000 0.294 46 W C 1.687 178.233 176.519 0.045 0.000 1.212 46 W CA 1.570 58.920 57.345 0.008 0.000 1.271 46 W CB -0.395 29.042 29.460 -0.038 0.000 1.126 46 W HN 0.342 nan 8.180 nan 0.000 0.535 47 F N 1.428 121.339 119.950 -0.066 0.000 2.186 47 F HA -0.070 4.458 4.527 0.001 0.000 0.299 47 F C 2.256 177.928 175.800 -0.213 0.000 1.090 47 F CA 2.028 59.873 58.000 -0.259 0.000 1.307 47 F CB -0.918 38.051 39.000 -0.052 0.000 1.019 47 F HN -0.086 nan 8.300 nan 0.000 0.489 48 A N 0.143 122.897 122.820 -0.109 0.000 2.186 48 A HA -0.122 4.199 4.320 0.001 0.000 0.219 48 A C 2.068 179.534 177.584 -0.197 0.000 1.159 48 A CA 1.542 53.501 52.037 -0.130 0.000 0.680 48 A CB -1.131 17.871 19.000 0.002 0.000 0.787 48 A HN 0.516 nan 8.150 nan 0.000 0.467 49 L N -0.738 120.317 121.223 -0.280 0.000 2.509 49 L HA 0.176 4.516 4.340 0.001 0.000 0.222 49 L C 0.113 176.837 176.870 -0.244 0.000 1.123 49 L CA -0.214 54.509 54.840 -0.195 0.000 0.856 49 L CB -0.258 41.715 42.059 -0.143 0.000 0.985 49 L HN 0.249 nan 8.230 nan 0.000 0.456 50 L N 0.330 121.300 121.223 -0.422 0.000 2.305 50 L HA 0.200 4.541 4.340 0.001 0.000 0.281 50 L C -0.263 176.504 176.870 -0.171 0.000 1.085 50 L CA -0.551 54.092 54.840 -0.329 0.000 0.813 50 L CB 0.588 42.346 42.059 -0.500 0.000 1.157 50 L HN -0.017 nan 8.230 nan 0.000 0.436 51 D N 2.093 122.446 120.400 -0.078 0.000 2.400 51 D HA 0.003 4.643 4.640 0.001 0.000 0.238 51 D C 0.987 177.249 176.300 -0.065 0.000 1.157 51 D CA -0.025 53.933 54.000 -0.069 0.000 0.889 51 D CB 0.912 41.693 40.800 -0.033 0.000 1.199 51 D HN 0.365 nan 8.370 nan 0.000 0.436 52 K N 1.237 121.503 120.400 -0.224 0.000 2.209 52 K HA -0.104 4.217 4.320 0.001 0.000 0.204 52 K C 0.481 177.012 176.600 -0.114 0.000 1.048 52 K CA 0.947 56.991 56.287 -0.406 0.000 0.940 52 K CB -0.041 32.232 32.500 -0.378 0.000 0.729 52 K HN 0.573 nan 8.250 nan 0.000 0.451 53 D N 0.290 120.668 120.400 -0.037 0.000 2.587 53 D HA 0.030 4.671 4.640 0.001 0.000 0.233 53 D C 0.390 176.743 176.300 0.089 0.000 1.213 53 D CA -0.367 53.649 54.000 0.026 0.000 0.827 53 D CB -0.621 40.179 40.800 -0.000 0.000 1.006 53 D HN 0.070 nan 8.370 nan 0.000 0.490 54 I N 0.778 121.427 120.570 0.132 0.000 2.634 54 I HA 0.027 4.197 4.170 0.001 0.000 0.284 54 I C -0.333 175.955 176.117 0.285 0.000 1.124 54 I CA -0.203 61.207 61.300 0.183 0.000 1.417 54 I CB 0.647 38.744 38.000 0.162 0.000 1.396 54 I HN 0.105 nan 8.210 nan 0.000 0.571 55 H N 7.522 126.694 119.070 0.171 0.000 2.718 55 H HA 0.168 4.724 4.556 0.001 0.000 0.295 55 H C -1.702 173.795 175.328 0.282 0.000 1.051 55 H CA -0.726 55.446 56.048 0.206 0.000 1.260 55 H CB 0.818 30.660 29.762 0.133 0.000 1.403 55 H HN 0.646 nan 8.280 nan 0.000 0.488 56 Y N 6.896 127.215 120.300 0.032 0.000 2.594 56 Y HA 0.155 4.705 4.550 0.001 0.000 0.342 56 Y C -1.564 174.356 175.900 0.033 0.000 1.010 56 Y CA -0.711 57.418 58.100 0.048 0.000 1.270 56 Y CB -0.051 38.479 38.460 0.117 0.000 1.125 56 Y HN 0.480 nan 8.280 nan 0.000 0.513 57 F N 7.680 127.418 119.950 -0.353 0.000 2.449 57 F HA 0.521 5.048 4.527 0.001 0.000 0.342 57 F C -1.161 174.552 175.800 -0.146 0.000 1.127 57 F CA -1.381 56.477 58.000 -0.236 0.000 0.975 57 F CB 1.226 40.030 39.000 -0.328 0.000 1.146 57 F HN 0.391 nan 8.300 nan 0.000 0.444 58 M N 10.404 129.695 119.600 -0.515 0.000 2.022 58 M HA 0.423 4.904 4.480 0.001 0.000 0.298 58 M C -2.821 173.116 176.300 -0.604 0.000 0.909 58 M CA -2.083 52.934 55.300 -0.472 0.000 0.914 58 M CB 1.419 34.007 32.600 -0.020 0.000 1.486 58 M HN 0.299 nan 8.290 nan 0.000 0.415 59 P HA 0.181 nan 4.420 nan 0.000 0.274 59 P C -0.949 176.321 177.300 -0.051 0.000 1.237 59 P CA -0.233 62.633 63.100 -0.391 0.000 0.793 59 P CB 0.783 32.467 31.700 -0.026 0.000 0.977 60 L N 1.388 122.564 121.223 -0.079 0.000 2.436 60 L HA 0.429 4.770 4.340 0.001 0.000 0.265 60 L C 1.210 178.091 176.870 0.018 0.000 1.168 60 L CA -0.254 54.524 54.840 -0.102 0.000 0.815 60 L CB 0.122 42.066 42.059 -0.192 0.000 1.109 60 L HN 0.377 nan 8.230 nan 0.000 0.462 61 R N 0.502 120.990 120.500 -0.020 0.000 2.561 61 R HA 0.498 4.838 4.340 0.001 0.000 0.297 61 R C -0.959 175.271 176.300 -0.116 0.000 0.969 61 R CA -0.394 55.592 56.100 -0.189 0.000 0.879 61 R CB 1.924 32.075 30.300 -0.249 0.000 1.178 61 R HN 0.827 nan 8.270 nan 0.000 0.445 62 T N 0.083 114.556 114.554 -0.136 0.000 2.912 62 T HA 0.409 4.759 4.350 0.001 0.000 0.288 62 T C -0.273 174.388 174.700 -0.065 0.000 1.030 62 T CA -1.082 60.976 62.100 -0.070 0.000 1.020 62 T CB 1.358 70.200 68.868 -0.043 0.000 1.056 62 T HN 0.410 nan 8.240 nan 0.000 0.480 63 N N 2.821 121.499 118.700 -0.036 0.000 2.420 63 N HA 0.248 4.988 4.740 0.001 0.000 0.262 63 N C -0.301 175.200 175.510 -0.014 0.000 1.144 63 N CA -0.258 52.778 53.050 -0.024 0.000 0.952 63 N CB 0.496 38.974 38.487 -0.014 0.000 1.081 63 N HN 0.425 nan 8.380 nan 0.000 0.480 64 R N 1.587 122.082 120.500 -0.008 0.000 2.795 64 R HA 0.449 4.789 4.340 0.001 0.000 0.275 64 R C 0.310 176.618 176.300 0.014 0.000 0.981 64 R CA -0.818 55.285 56.100 0.004 0.000 0.917 64 R CB 1.447 31.752 30.300 0.009 0.000 1.202 64 R HN 0.375 nan 8.270 nan 0.000 0.469 65 M N 1.941 121.551 119.600 0.016 0.000 2.207 65 M HA 0.144 4.625 4.480 0.001 0.000 0.311 65 M C 1.949 178.267 176.300 0.030 0.000 1.127 65 M CA 0.149 55.461 55.300 0.020 0.000 1.181 65 M CB 0.066 32.676 32.600 0.018 0.000 1.409 65 M HN 0.584 nan 8.290 nan 0.000 0.461 66 I N 1.011 121.600 120.570 0.032 0.000 2.208 66 I HA -0.280 3.891 4.170 0.001 0.000 0.245 66 I C 2.031 178.176 176.117 0.045 0.000 1.097 66 I CA 1.212 62.536 61.300 0.041 0.000 1.363 66 I CB -0.359 37.663 38.000 0.036 0.000 1.051 66 I HN 0.576 nan 8.210 nan 0.000 0.413 67 R N 0.698 121.220 120.500 0.036 0.000 2.323 67 R HA -0.007 4.333 4.340 0.001 0.000 0.198 67 R C 0.894 177.218 176.300 0.039 0.000 0.988 67 R CA 0.567 56.689 56.100 0.037 0.000 1.041 67 R CB -0.457 29.859 30.300 0.027 0.000 0.926 67 R HN 0.476 nan 8.270 nan 0.000 0.476 68 E N -1.015 119.210 120.200 0.041 0.000 2.812 68 E HA 0.144 4.494 4.350 0.001 0.000 0.211 68 E C 1.145 177.776 176.600 0.052 0.000 0.986 68 E CA -0.141 56.282 56.400 0.038 0.000 1.119 68 E CB 0.607 30.321 29.700 0.024 0.000 1.046 68 E HN 0.259 nan 8.360 nan 0.000 0.474 69 G N 1.295 110.141 108.800 0.075 0.000 2.534 69 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 69 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 69 G C 1.343 176.341 174.900 0.164 0.000 1.128 69 G CA 0.606 45.769 45.100 0.104 0.000 0.784 69 G HN 0.324 nan 8.290 nan 0.000 0.542 70 E N 0.743 121.051 120.200 0.179 0.000 2.347 70 E HA -0.045 4.305 4.350 0.001 0.000 0.196 70 E C 1.621 178.217 176.600 -0.006 0.000 1.008 70 E CA 0.374 56.917 56.400 0.238 0.000 0.852 70 E CB -0.351 29.503 29.700 0.258 0.000 0.783 70 E HN 0.452 nan 8.360 nan 0.000 0.505 71 L N 1.152 122.384 121.223 0.016 0.000 2.791 71 L HA 0.211 4.551 4.340 0.001 0.000 0.239 71 L C 2.104 178.986 176.870 0.019 0.000 1.203 71 L CA -0.105 54.726 54.840 -0.016 0.000 1.002 71 L CB 0.024 42.073 42.059 -0.016 0.000 1.295 71 L HN 0.067 nan 8.230 nan 0.000 0.504 72 E N 0.338 120.573 120.200 0.059 0.000 2.106 72 E HA -0.133 4.218 4.350 0.001 0.000 0.192 72 E C -0.134 176.393 176.600 -0.122 0.000 0.984 72 E CA 1.043 57.424 56.400 -0.032 0.000 0.806 72 E CB 0.281 29.963 29.700 -0.030 0.000 0.750 72 E HN 0.340 nan 8.360 nan 0.000 0.458 73 Y N 0.378 120.759 120.300 0.135 0.000 2.457 73 Y HA 0.174 4.725 4.550 0.001 0.000 0.333 73 Y C 0.337 176.314 175.900 0.129 0.000 1.119 73 Y CA -0.928 57.285 58.100 0.188 0.000 1.143 73 Y CB 1.654 40.367 38.460 0.421 0.000 1.230 73 Y HN -0.089 nan 8.280 nan 0.000 0.469 74 S N 0.740 116.627 115.700 0.311 0.000 2.564 74 S HA 0.508 4.978 4.470 0.001 0.000 0.278 74 S C 0.450 175.234 174.600 0.306 0.000 1.333 74 S CA -0.398 57.938 58.200 0.227 0.000 1.048 74 S CB 0.847 64.150 63.200 0.171 0.000 0.900 74 S HN 0.910 nan 8.310 nan 0.000 0.505 75 G N 0.851 109.758 108.800 0.179 0.000 2.510 75 G HA2 0.253 4.214 3.960 0.001 0.000 0.280 75 G HA3 0.253 4.214 3.960 0.001 0.000 0.280 75 G C 0.254 175.235 174.900 0.134 0.000 1.386 75 G CA -0.545 44.629 45.100 0.124 0.000 1.047 75 G HN 0.740 nan 8.290 nan 0.000 0.527 76 D N -0.582 119.826 120.400 0.014 0.000 2.219 76 D HA -0.071 4.570 4.640 0.001 0.000 0.205 76 D C 2.284 178.592 176.300 0.013 0.000 0.970 76 D CA 0.830 54.802 54.000 -0.046 0.000 0.851 76 D CB 0.268 41.012 40.800 -0.093 0.000 0.943 76 D HN 0.243 nan 8.370 nan 0.000 0.488 77 Q N 0.563 120.378 119.800 0.025 0.000 2.424 77 Q HA 0.031 4.371 4.340 0.001 0.000 0.204 77 Q C 0.246 176.276 176.000 0.050 0.000 0.933 77 Q CA 0.440 56.260 55.803 0.028 0.000 0.929 77 Q CB 0.450 29.194 28.738 0.010 0.000 1.037 77 Q HN 0.360 nan 8.270 nan 0.000 0.511 78 D N 0.006 120.453 120.400 0.077 0.000 2.506 78 D HA 0.279 4.920 4.640 0.001 0.000 0.272 78 D C 0.648 177.008 176.300 0.099 0.000 1.214 78 D CA -0.521 53.526 54.000 0.078 0.000 1.067 78 D CB 0.980 41.830 40.800 0.083 0.000 1.117 78 D HN -0.070 nan 8.370 nan 0.000 0.578 79 L N -0.174 121.085 121.223 0.061 0.000 2.476 79 L HA 0.483 4.824 4.340 0.001 0.000 0.255 79 L C 0.416 177.307 176.870 0.035 0.000 1.218 79 L CA -0.108 54.755 54.840 0.039 0.000 0.819 79 L CB 0.474 42.524 42.059 -0.016 0.000 1.119 79 L HN 0.451 nan 8.230 nan 0.000 0.485 80 A N -1.120 121.687 122.820 -0.022 0.000 2.599 80 A HA 0.403 4.724 4.320 0.001 0.000 0.290 80 A C 0.048 177.493 177.584 -0.232 0.000 1.101 80 A CA -0.615 51.350 52.037 -0.120 0.000 0.674 80 A CB 0.850 19.890 19.000 0.067 0.000 1.277 80 A HN 0.771 nan 8.150 nan 0.000 0.419 81 H N -0.433 118.560 119.070 -0.129 0.000 2.395 81 H HA 0.163 4.719 4.556 0.001 0.000 0.299 81 H C -0.480 174.550 175.328 -0.496 0.000 1.070 81 H CA 1.600 57.482 56.048 -0.276 0.000 1.356 81 H CB 0.057 29.680 29.762 -0.231 0.000 1.401 81 H HN 0.474 nan 8.280 nan 0.000 0.524 82 F N -0.009 119.985 119.950 0.075 0.000 2.578 82 F HA 0.296 4.824 4.527 0.001 0.000 0.311 82 F C -0.248 175.659 175.800 0.179 0.000 1.094 82 F CA -0.858 57.231 58.000 0.149 0.000 0.923 82 F CB 2.589 41.737 39.000 0.247 0.000 1.230 82 F HN -0.183 nan 8.300 nan 0.000 0.450 83 D N 2.687 123.356 120.400 0.449 0.000 2.752 83 D HA 0.110 4.750 4.640 0.001 0.000 0.242 83 D C -1.114 175.417 176.300 0.384 0.000 1.295 83 D CA -0.102 54.160 54.000 0.436 0.000 0.846 83 D CB 0.669 41.732 40.800 0.437 0.000 1.454 83 D HN 0.428 nan 8.370 nan 0.000 0.535 84 E N 0.462 120.896 120.200 0.390 0.000 2.249 84 E HA 0.545 4.896 4.350 0.001 0.000 0.263 84 E C 0.465 177.292 176.600 0.379 0.000 0.950 84 E CA -0.609 56.017 56.400 0.376 0.000 0.827 84 E CB 1.855 31.785 29.700 0.385 0.000 1.220 84 E HN 0.389 nan 8.360 nan 0.000 0.411 85 T N -3.094 111.649 114.554 0.315 0.000 2.926 85 T HA 0.208 4.558 4.350 0.001 0.000 0.289 85 T C 1.015 175.891 174.700 0.295 0.000 1.054 85 T CA -0.646 61.633 62.100 0.298 0.000 1.015 85 T CB 1.323 70.337 68.868 0.244 0.000 1.167 85 T HN 0.528 nan 8.240 nan 0.000 0.526 86 H N 0.160 119.346 119.070 0.194 0.000 2.426 86 H HA -0.141 4.415 4.556 0.001 0.000 0.298 86 H C 1.730 177.251 175.328 0.322 0.000 1.107 86 H CA 2.517 58.698 56.048 0.223 0.000 1.298 86 H CB 0.185 30.008 29.762 0.101 0.000 1.377 86 H HN 0.903 nan 8.280 nan 0.000 0.519 87 E N -0.397 120.006 120.200 0.339 0.000 2.046 87 E HA -0.116 4.235 4.350 0.001 0.000 0.190 87 E C 2.143 178.877 176.600 0.225 0.000 0.982 87 E CA 1.779 58.340 56.400 0.268 0.000 0.800 87 E CB 0.110 29.930 29.700 0.201 0.000 0.756 87 E HN 0.605 nan 8.360 nan 0.000 0.449 88 T N -1.349 113.328 114.554 0.206 0.000 3.023 88 T HA -0.022 4.329 4.350 0.001 0.000 0.266 88 T C 1.805 176.600 174.700 0.158 0.000 1.093 88 T CA 0.370 62.575 62.100 0.174 0.000 1.129 88 T CB 0.065 69.045 68.868 0.188 0.000 0.899 88 T HN 0.015 nan 8.240 nan 0.000 0.491 89 M N 0.244 119.951 119.600 0.179 0.000 2.254 89 M HA 0.145 4.626 4.480 0.001 0.000 0.265 89 M C 2.051 178.318 176.300 -0.055 0.000 1.066 89 M CA 0.989 56.374 55.300 0.143 0.000 1.123 89 M CB -1.007 31.730 32.600 0.228 0.000 1.388 89 M HN 0.421 nan 8.290 nan 0.000 0.425 90 Y N 0.863 120.992 120.300 -0.285 0.000 2.220 90 Y HA -0.024 4.527 4.550 0.001 0.000 0.291 90 Y C 2.225 177.913 175.900 -0.353 0.000 1.129 90 Y CA 1.740 59.420 58.100 -0.700 0.000 1.161 90 Y CB -0.717 37.467 38.460 -0.459 0.000 0.997 90 Y HN 0.221 nan 8.280 nan 0.000 0.522 91 G N 0.411 109.109 108.800 -0.170 0.000 2.440 91 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 91 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 91 G C 1.749 176.526 174.900 -0.206 0.000 1.154 91 G CA 1.007 46.001 45.100 -0.177 0.000 0.767 91 G HN 0.388 nan 8.290 nan 0.000 0.552 92 R N -0.275 120.163 120.500 -0.103 0.000 2.096 92 R HA -0.013 4.328 4.340 0.001 0.000 0.235 92 R C 2.469 178.732 176.300 -0.062 0.000 1.127 92 R CA 0.986 57.083 56.100 -0.006 0.000 0.968 92 R CB -0.302 30.124 30.300 0.210 0.000 0.861 92 R HN 0.293 nan 8.270 nan 0.000 0.440 93 I N 0.553 120.969 120.570 -0.258 0.000 2.252 93 I HA -0.227 3.944 4.170 0.001 0.000 0.245 93 I C 2.427 178.318 176.117 -0.378 0.000 1.102 93 I CA 1.351 62.441 61.300 -0.350 0.000 1.385 93 I CB -0.846 36.810 38.000 -0.573 0.000 1.064 93 I HN 0.173 nan 8.210 nan 0.000 0.414 94 R N 1.274 121.459 120.500 -0.524 0.000 2.115 94 R HA -0.221 4.120 4.340 0.001 0.000 0.230 94 R C 2.284 178.426 176.300 -0.263 0.000 1.111 94 R CA 1.649 57.501 56.100 -0.412 0.000 0.976 94 R CB -0.015 29.995 30.300 -0.483 0.000 0.870 94 R HN 0.223 nan 8.270 nan 0.000 0.445 95 K N -0.124 120.135 120.400 -0.235 0.000 2.025 95 K HA -0.078 4.242 4.320 0.001 0.000 0.207 95 K C 1.696 178.171 176.600 -0.207 0.000 1.049 95 K CA 1.582 57.754 56.287 -0.192 0.000 0.933 95 K CB -0.585 31.828 32.500 -0.146 0.000 0.714 95 K HN 0.074 nan 8.250 nan 0.000 0.438 96 V N 1.318 121.094 119.914 -0.229 0.000 2.871 96 V HA -0.095 4.026 4.120 0.001 0.000 0.256 96 V C 1.552 177.515 176.094 -0.219 0.000 1.082 96 V CA 2.065 64.190 62.300 -0.291 0.000 1.105 96 V CB -0.447 31.074 31.823 -0.504 0.000 0.713 96 V HN 0.802 nan 8.190 nan 0.000 0.473 97 T N -3.191 111.262 114.554 -0.167 0.000 3.060 97 T HA 0.135 4.485 4.350 0.001 0.000 0.249 97 T C 1.062 175.704 174.700 -0.097 0.000 1.079 97 T CA 0.634 62.692 62.100 -0.071 0.000 1.013 97 T CB 0.007 68.852 68.868 -0.039 0.000 0.975 97 T HN 0.331 nan 8.240 nan 0.000 0.518 98 S N 1.070 116.677 115.700 -0.155 0.000 2.564 98 S HA 0.091 4.562 4.470 0.001 0.000 0.278 98 S C 1.021 175.492 174.600 -0.216 0.000 1.333 98 S CA -0.554 57.536 58.200 -0.184 0.000 1.048 98 S CB 0.306 63.369 63.200 -0.228 0.000 0.900 98 S HN 0.269 nan 8.310 nan 0.000 0.505 99 D N 2.260 122.540 120.400 -0.200 0.000 2.123 99 D HA -0.123 4.518 4.640 0.001 0.000 0.196 99 D C 1.606 177.624 176.300 -0.471 0.000 0.992 99 D CA 1.694 55.564 54.000 -0.217 0.000 0.833 99 D CB -0.071 40.649 40.800 -0.133 0.000 0.954 99 D HN 0.562 nan 8.370 nan 0.000 0.455 100 V N -1.545 117.990 119.914 -0.631 0.000 3.415 100 V HA 0.383 4.503 4.120 0.001 0.000 0.325 100 V C 0.997 176.282 176.094 -1.349 0.000 1.313 100 V CA -0.037 61.485 62.300 -1.297 0.000 1.228 100 V CB -0.013 31.386 31.823 -0.707 0.000 1.131 100 V HN -0.028 nan 8.190 nan 0.000 0.433 101 G N 0.059 108.389 108.800 -0.783 0.000 2.915 101 G HA2 0.287 4.247 3.960 0.001 0.000 0.298 101 G HA3 0.287 4.247 3.960 0.001 0.000 0.298 101 G C 0.257 174.954 174.900 -0.337 0.000 0.837 101 G CA -0.518 44.288 45.100 -0.490 0.000 1.752 101 G HN 0.652 nan 8.290 nan 0.000 0.526 102 W N 1.950 123.234 121.300 -0.027 0.000 2.363 102 W HA -0.037 4.623 4.660 0.001 0.000 0.296 102 W C 2.436 178.940 176.519 -0.025 0.000 1.212 102 W CA 0.657 57.989 57.345 -0.021 0.000 1.260 102 W CB 0.042 29.491 29.460 -0.018 0.000 1.131 102 W HN 0.526 nan 8.180 nan 0.000 0.530 103 A N 0.118 123.029 122.820 0.152 0.000 2.070 103 A HA -0.134 4.187 4.320 0.001 0.000 0.220 103 A C 1.470 179.070 177.584 0.027 0.000 1.159 103 A CA 1.421 53.502 52.037 0.072 0.000 0.656 103 A CB -0.241 18.775 19.000 0.027 0.000 0.800 103 A HN 0.171 nan 8.150 nan 0.000 0.453 104 E N -0.666 119.536 120.200 0.002 0.000 3.105 104 E HA 0.148 4.499 4.350 0.001 0.000 0.198 104 E C -1.120 175.488 176.600 0.014 0.000 0.976 104 E CA -0.138 56.258 56.400 -0.007 0.000 1.219 104 E CB 0.083 29.745 29.700 -0.063 0.000 1.081 104 E HN 0.446 nan 8.360 nan 0.000 0.464 105 N N 1.370 120.100 118.700 0.050 0.000 2.571 105 N HA 0.252 4.993 4.740 0.001 0.000 0.286 105 N C -2.978 172.623 175.510 0.152 0.000 1.138 105 N CA -1.551 51.544 53.050 0.073 0.000 0.859 105 N CB 1.543 40.038 38.487 0.014 0.000 1.414 105 N HN -0.249 nan 8.380 nan 0.000 0.529 106 P HA 0.230 nan 4.420 nan 0.000 0.266 106 P C -2.568 174.767 177.300 0.058 0.000 1.195 106 P CA -0.599 62.544 63.100 0.071 0.000 0.768 106 P CB 0.079 31.814 31.700 0.058 0.000 0.838 107 P HA 0.128 nan 4.420 nan 0.000 0.275 107 P C -0.216 177.109 177.300 0.041 0.000 1.228 107 P CA -0.032 63.100 63.100 0.054 0.000 0.786 107 P CB 0.538 32.281 31.700 0.071 0.000 0.927 108 S N 1.657 117.380 115.700 0.038 0.000 2.596 108 S HA 0.245 4.715 4.470 0.001 0.000 0.260 108 S C 0.319 174.931 174.600 0.020 0.000 1.336 108 S CA -0.356 57.859 58.200 0.025 0.000 0.993 108 S CB 0.100 63.309 63.200 0.016 0.000 0.923 108 S HN 0.301 nan 8.310 nan 0.000 0.567 109 R N 1.256 121.768 120.500 0.019 0.000 2.310 109 R HA 0.432 4.772 4.340 0.001 0.000 0.324 109 R C -0.328 175.993 176.300 0.035 0.000 0.955 109 R CA -0.420 55.687 56.100 0.012 0.000 0.830 109 R CB 1.409 31.721 30.300 0.022 0.000 1.154 109 R HN 0.735 nan 8.270 nan 0.000 0.458 110 T N -0.374 114.182 114.554 0.005 0.000 2.942 110 T HA 0.675 5.025 4.350 0.001 0.000 0.289 110 T C -0.450 174.248 174.700 -0.003 0.000 1.044 110 T CA -1.087 61.011 62.100 -0.002 0.000 1.023 110 T CB 2.148 70.995 68.868 -0.036 0.000 1.123 110 T HN 0.338 nan 8.240 nan 0.000 0.512 111 R N 0.455 120.933 120.500 -0.036 0.000 2.510 111 R HA 0.423 4.763 4.340 0.001 0.000 0.294 111 R C -1.946 174.303 176.300 -0.086 0.000 1.056 111 R CA -0.559 55.536 56.100 -0.010 0.000 0.918 111 R CB 0.456 30.747 30.300 -0.015 0.000 1.187 111 R HN 0.898 nan 8.270 nan 0.000 0.437 112 H N 4.006 123.093 119.070 0.029 0.000 2.685 112 H HA 0.330 4.886 4.556 0.001 0.000 0.286 112 H C -0.654 174.724 175.328 0.084 0.000 1.102 112 H CA -0.519 55.566 56.048 0.062 0.000 1.254 112 H CB 0.906 30.668 29.762 0.001 0.000 1.397 112 H HN 0.240 nan 8.280 nan 0.000 0.473 113 L N 5.129 126.460 121.223 0.180 0.000 2.288 113 L HA 0.270 4.610 4.340 0.001 0.000 0.283 113 L C -0.849 176.127 176.870 0.176 0.000 1.072 113 L CA -0.433 54.484 54.840 0.128 0.000 0.862 113 L CB 0.132 42.229 42.059 0.064 0.000 1.245 113 L HN 0.353 nan 8.230 nan 0.000 0.432 114 V N 4.075 124.108 119.914 0.198 0.000 2.465 114 V HA 0.679 4.800 4.120 0.001 0.000 0.279 114 V C 0.359 176.579 176.094 0.211 0.000 1.045 114 V CA -0.105 62.318 62.300 0.205 0.000 0.938 114 V CB 1.035 32.976 31.823 0.196 0.000 0.986 114 V HN 0.836 nan 8.190 nan 0.000 0.467 115 S N 2.640 118.420 115.700 0.133 0.000 2.880 115 S HA 0.473 4.944 4.470 0.001 0.000 0.308 115 S C -0.176 174.452 174.600 0.046 0.000 1.195 115 S CA -0.390 57.875 58.200 0.108 0.000 0.866 115 S CB 1.076 64.321 63.200 0.075 0.000 1.254 115 S HN 0.890 nan 8.310 nan 0.000 0.571 116 N N -0.147 118.566 118.700 0.022 0.000 2.708 116 N HA -0.131 4.610 4.740 0.001 0.000 0.249 116 N C -0.582 174.900 175.510 -0.047 0.000 1.097 116 N CA 0.896 53.933 53.050 -0.020 0.000 0.710 116 N CB -1.838 36.634 38.487 -0.026 0.000 1.032 116 N HN 0.340 nan 8.380 nan 0.000 0.551 117 V N 1.118 121.019 119.914 -0.022 0.000 2.450 117 V HA 0.108 4.228 4.120 0.001 0.000 0.281 117 V C 1.000 177.064 176.094 -0.050 0.000 1.019 117 V CA 0.246 62.531 62.300 -0.024 0.000 1.062 117 V CB 0.179 32.026 31.823 0.039 0.000 0.979 117 V HN 0.176 nan 8.190 nan 0.000 0.477 118 I N 5.914 126.426 120.570 -0.097 0.000 2.389 118 I HA 0.407 4.578 4.170 0.001 0.000 0.288 118 I C -0.416 175.692 176.117 -0.015 0.000 0.999 118 I CA -0.596 60.661 61.300 -0.072 0.000 1.129 118 I CB 1.898 39.828 38.000 -0.117 0.000 1.288 118 I HN 0.274 nan 8.210 nan 0.000 0.444 119 V N 6.467 126.417 119.914 0.060 0.000 2.398 119 V HA 0.423 4.543 4.120 0.001 0.000 0.286 119 V C -0.092 176.130 176.094 0.214 0.000 1.026 119 V CA -0.721 61.634 62.300 0.092 0.000 0.868 119 V CB 1.621 33.423 31.823 -0.035 0.000 0.982 119 V HN 0.633 nan 8.190 nan 0.000 0.443 120 K N 3.321 123.904 120.400 0.306 0.000 2.426 120 K HA 0.478 4.798 4.320 0.001 0.000 0.254 120 K C -0.526 176.262 176.600 0.314 0.000 0.936 120 K CA -0.578 55.897 56.287 0.314 0.000 0.801 120 K CB 2.068 34.782 32.500 0.357 0.000 1.139 120 K HN 0.827 nan 8.250 nan 0.000 0.424 121 E N 2.016 122.378 120.200 0.269 0.000 2.331 121 E HA 0.110 4.460 4.350 0.001 0.000 0.272 121 E C -0.342 176.312 176.600 0.091 0.000 1.036 121 E CA -0.256 56.283 56.400 0.231 0.000 0.864 121 E CB 0.999 30.825 29.700 0.210 0.000 1.035 121 E HN 0.713 nan 8.360 nan 0.000 0.408 122 T N -0.021 114.529 114.554 -0.007 0.000 2.844 122 T HA 0.551 4.902 4.350 0.001 0.000 0.274 122 T C 1.087 175.758 174.700 -0.049 0.000 0.991 122 T CA -0.129 61.956 62.100 -0.025 0.000 0.983 122 T CB 1.102 69.946 68.868 -0.040 0.000 1.310 122 T HN 0.403 nan 8.240 nan 0.000 0.596 123 A N 0.440 123.233 122.820 -0.044 0.000 1.898 123 A HA 0.183 4.504 4.320 0.001 0.000 0.216 123 A C 1.424 178.971 177.584 -0.063 0.000 1.181 123 A CA 1.013 53.023 52.037 -0.045 0.000 0.620 123 A CB -1.332 17.646 19.000 -0.036 0.000 0.819 123 A HN 0.832 nan 8.150 nan 0.000 0.442 124 T N 2.395 116.899 114.554 -0.084 0.000 2.832 124 T HA 0.455 4.806 4.350 0.001 0.000 0.296 124 T C -2.541 172.061 174.700 -0.164 0.000 0.968 124 T CA -0.981 61.056 62.100 -0.105 0.000 1.107 124 T CB 1.208 70.016 68.868 -0.099 0.000 0.916 124 T HN 0.116 nan 8.240 nan 0.000 0.517 125 P HA 0.254 nan 4.420 nan 0.000 0.272 125 P C 0.045 177.191 177.300 -0.256 0.000 1.230 125 P CA -0.106 62.886 63.100 -0.181 0.000 0.788 125 P CB 0.224 31.864 31.700 -0.101 0.000 0.949 126 D N -2.487 117.717 120.400 -0.327 0.000 3.070 126 D HA -0.144 4.496 4.640 0.001 0.000 0.220 126 D C -0.614 175.386 176.300 -0.501 0.000 1.176 126 D CA 1.651 55.468 54.000 -0.305 0.000 0.924 126 D CB -2.184 38.544 40.800 -0.120 0.000 1.124 126 D HN 0.305 nan 8.370 nan 0.000 0.411 127 T N 0.043 114.114 114.554 -0.805 0.000 2.841 127 T HA 0.643 4.993 4.350 0.001 0.000 0.285 127 T C -0.488 173.773 174.700 -0.733 0.000 0.991 127 T CA -0.565 61.208 62.100 -0.545 0.000 0.966 127 T CB 0.944 69.664 68.868 -0.246 0.000 0.962 127 T HN -0.029 nan 8.240 nan 0.000 0.438 128 F N 0.904 120.882 119.950 0.047 0.000 2.565 128 F HA 0.441 4.969 4.527 0.001 0.000 0.313 128 F C 0.547 176.393 175.800 0.077 0.000 1.091 128 F CA -1.150 56.882 58.000 0.053 0.000 0.915 128 F CB 1.684 40.695 39.000 0.019 0.000 1.208 128 F HN 0.381 nan 8.300 nan 0.000 0.453 129 E N 2.275 122.654 120.200 0.298 0.000 2.089 129 E HA 0.462 4.812 4.350 0.001 0.000 0.284 129 E C -1.193 175.620 176.600 0.355 0.000 1.023 129 E CA -0.414 56.174 56.400 0.312 0.000 0.819 129 E CB 1.486 31.376 29.700 0.317 0.000 1.076 129 E HN 0.305 nan 8.360 nan 0.000 0.396 130 V N 3.945 124.010 119.914 0.251 0.000 2.444 130 V HA 0.225 4.346 4.120 0.001 0.000 0.294 130 V C -0.258 175.841 176.094 0.009 0.000 1.022 130 V CA -1.026 61.356 62.300 0.136 0.000 0.850 130 V CB 1.573 33.486 31.823 0.150 0.000 0.992 130 V HN 0.537 nan 8.190 nan 0.000 0.426 131 N N 3.220 121.735 118.700 -0.309 0.000 2.421 131 N HA 0.680 5.421 4.740 0.001 0.000 0.285 131 N C -0.602 174.756 175.510 -0.254 0.000 1.027 131 N CA -0.147 52.654 53.050 -0.414 0.000 0.918 131 N CB 1.776 39.642 38.487 -1.035 0.000 1.152 131 N HN 0.831 nan 8.380 nan 0.000 0.485 132 S N 1.649 117.246 115.700 -0.171 0.000 2.536 132 S HA 0.832 5.302 4.470 0.001 0.000 0.271 132 S C -0.794 173.796 174.600 -0.017 0.000 1.134 132 S CA -1.020 57.097 58.200 -0.137 0.000 0.897 132 S CB 1.104 64.127 63.200 -0.296 0.000 1.094 132 S HN 0.720 nan 8.310 nan 0.000 0.473 133 A N 2.099 124.935 122.820 0.026 0.000 2.286 133 A HA 0.932 5.253 4.320 0.001 0.000 0.286 133 A C -0.374 177.336 177.584 0.210 0.000 1.097 133 A CA -0.773 51.325 52.037 0.101 0.000 0.821 133 A CB 0.082 19.096 19.000 0.023 0.000 1.076 133 A HN 1.777 nan 8.150 nan 0.000 0.490 134 F N -1.255 118.700 119.950 0.010 0.000 2.693 134 F HA 0.770 5.297 4.527 0.001 0.000 0.309 134 F C -1.516 174.323 175.800 0.065 0.000 1.129 134 F CA -1.185 56.837 58.000 0.037 0.000 0.948 134 F CB 1.177 40.209 39.000 0.053 0.000 1.315 134 F HN 0.371 nan 8.300 nan 0.000 0.447 135 I N 3.382 123.981 120.570 0.048 0.000 2.447 135 I HA 0.382 4.552 4.170 0.001 0.000 0.287 135 I C -1.322 174.910 176.117 0.191 0.000 1.023 135 I CA -0.786 60.502 61.300 -0.020 0.000 1.083 135 I CB 2.093 40.087 38.000 -0.011 0.000 1.245 135 I HN 0.672 nan 8.210 nan 0.000 0.434 136 L N 7.331 128.704 121.223 0.249 0.000 2.264 136 L HA 0.363 4.704 4.340 0.001 0.000 0.287 136 L C -1.096 175.871 176.870 0.161 0.000 1.039 136 L CA -0.630 54.299 54.840 0.148 0.000 0.829 136 L CB 0.646 42.752 42.059 0.079 0.000 1.211 136 L HN 0.533 nan 8.230 nan 0.000 0.427 137 Y N 5.869 126.141 120.300 -0.046 0.000 2.452 137 Y HA 0.305 4.856 4.550 0.001 0.000 0.348 137 Y C -0.157 175.708 175.900 -0.059 0.000 0.985 137 Y CA -0.327 57.740 58.100 -0.055 0.000 1.214 137 Y CB 0.291 38.712 38.460 -0.065 0.000 1.136 137 Y HN 0.479 nan 8.280 nan 0.000 0.523 138 R N 6.714 127.090 120.500 -0.206 0.000 2.310 138 R HA 0.250 4.591 4.340 0.001 0.000 0.324 138 R C -1.566 174.589 176.300 -0.241 0.000 0.955 138 R CA -0.311 55.728 56.100 -0.101 0.000 0.830 138 R CB 0.831 31.167 30.300 0.061 0.000 1.154 138 R HN 0.848 nan 8.270 nan 0.000 0.458 139 N N 4.439 123.098 118.700 -0.068 0.000 2.354 139 N HA 0.340 5.080 4.740 0.001 0.000 0.287 139 N C -1.157 174.354 175.510 0.002 0.000 1.016 139 N CA -0.423 52.605 53.050 -0.037 0.000 0.871 139 N CB 1.685 40.260 38.487 0.146 0.000 1.299 139 N HN 0.719 nan 8.380 nan 0.000 0.482 140 R N 3.025 123.516 120.500 -0.014 0.000 2.836 140 R HA 0.574 4.915 4.340 0.001 0.000 0.269 140 R C 0.528 176.829 176.300 0.002 0.000 1.010 140 R CA -0.619 55.482 56.100 0.002 0.000 0.930 140 R CB 1.150 31.453 30.300 0.005 0.000 1.218 140 R HN 0.431 nan 8.270 nan 0.000 0.473 141 L N -1.324 119.905 121.223 0.010 0.000 5.895 141 L HA -0.443 3.897 4.340 0.001 0.000 0.053 141 L C 1.351 178.225 176.870 0.006 0.000 2.741 141 L CA 2.008 56.854 54.840 0.009 0.000 1.500 141 L CB -1.159 40.902 42.059 0.004 0.000 2.928 141 L HN 0.892 nan 8.230 nan 0.000 1.023 142 E N -1.141 119.059 120.200 0.000 0.000 2.207 142 E HA 0.127 4.477 4.350 0.001 0.000 0.197 142 E C 1.484 178.083 176.600 -0.002 0.000 0.914 142 E CA 0.400 56.800 56.400 -0.000 0.000 0.914 142 E CB 0.363 30.061 29.700 -0.003 0.000 0.893 142 E HN 0.383 nan 8.360 nan 0.000 0.479 143 R N 0.445 120.939 120.500 -0.010 0.000 2.521 143 R HA 0.181 4.521 4.340 0.001 0.000 0.289 143 R C 0.270 176.551 176.300 -0.031 0.000 0.936 143 R CA -0.046 56.044 56.100 -0.015 0.000 1.089 143 R CB 0.494 30.784 30.300 -0.017 0.000 1.348 143 R HN 0.115 nan 8.270 nan 0.000 0.536 144 Q N 1.885 121.663 119.800 -0.036 0.000 2.281 144 Q HA 0.194 4.535 4.340 0.001 0.000 0.267 144 Q C -1.078 174.861 176.000 -0.102 0.000 1.053 144 Q CA 0.275 56.041 55.803 -0.061 0.000 0.905 144 Q CB 0.835 29.546 28.738 -0.046 0.000 1.195 144 Q HN -0.156 nan 8.270 nan 0.000 0.398 145 V N 5.355 125.175 119.914 -0.156 0.000 2.443 145 V HA 0.305 4.426 4.120 0.001 0.000 0.293 145 V C -0.899 174.991 176.094 -0.339 0.000 1.021 145 V CA -0.809 61.315 62.300 -0.294 0.000 0.848 145 V CB 1.970 33.616 31.823 -0.296 0.000 0.998 145 V HN 0.785 nan 8.190 nan 0.000 0.424 146 D N 5.559 125.710 120.400 -0.415 0.000 2.408 146 D HA 0.559 5.199 4.640 0.001 0.000 0.243 146 D C -0.620 175.230 176.300 -0.750 0.000 1.075 146 D CA -0.135 53.550 54.000 -0.525 0.000 0.832 146 D CB 2.903 43.473 40.800 -0.384 0.000 1.162 146 D HN 0.330 nan 8.370 nan 0.000 0.515 147 I N 2.445 122.552 120.570 -0.771 0.000 2.362 147 I HA 0.348 4.519 4.170 0.001 0.000 0.289 147 I C -0.628 175.098 176.117 -0.651 0.000 0.994 147 I CA -0.689 60.267 61.300 -0.573 0.000 1.158 147 I CB 0.845 38.661 38.000 -0.306 0.000 1.315 147 I HN 0.107 nan 8.210 nan 0.000 0.451 148 F N 4.656 124.583 119.950 -0.038 0.000 2.522 148 F HA 0.839 5.367 4.527 0.001 0.000 0.324 148 F C 0.249 175.961 175.800 -0.147 0.000 1.077 148 F CA -0.745 57.263 58.000 0.014 0.000 0.944 148 F CB 1.955 41.113 39.000 0.263 0.000 1.175 148 F HN 0.408 nan 8.300 nan 0.000 0.468 149 A N 1.229 124.010 122.820 -0.064 0.000 2.520 149 A HA 0.928 5.248 4.320 0.001 0.000 0.298 149 A C -0.446 176.905 177.584 -0.388 0.000 1.051 149 A CA 0.001 51.805 52.037 -0.387 0.000 0.690 149 A CB 1.574 20.445 19.000 -0.216 0.000 1.281 149 A HN 1.264 nan 8.150 nan 0.000 0.402 150 G N 0.531 108.950 108.800 -0.635 0.000 2.441 150 G HA2 0.559 4.519 3.960 0.001 0.000 0.225 150 G HA3 0.559 4.519 3.960 0.001 0.000 0.225 150 G C -1.246 173.636 174.900 -0.030 0.000 1.200 150 G CA 0.171 45.148 45.100 -0.205 0.000 0.947 150 G HN 1.377 nan 8.290 nan 0.000 0.484 151 E N -0.584 119.742 120.200 0.210 0.000 2.367 151 E HA 0.737 5.087 4.350 0.001 0.000 0.273 151 E C -1.202 175.514 176.600 0.193 0.000 0.903 151 E CA -1.048 55.492 56.400 0.233 0.000 0.764 151 E CB 2.402 32.151 29.700 0.082 0.000 1.252 151 E HN 0.469 nan 8.360 nan 0.000 0.446 152 R N 1.597 122.146 120.500 0.081 0.000 2.437 152 R HA 0.442 4.782 4.340 0.001 0.000 0.310 152 R C -0.609 175.674 176.300 -0.028 0.000 0.955 152 R CA -0.845 55.231 56.100 -0.040 0.000 0.851 152 R CB 1.815 32.032 30.300 -0.139 0.000 1.161 152 R HN 0.378 nan 8.270 nan 0.000 0.446 153 R N 1.743 122.243 120.500 -0.001 0.000 2.215 153 R HA 0.229 4.569 4.340 0.001 0.000 0.336 153 R C -1.024 175.346 176.300 0.117 0.000 0.996 153 R CA -0.445 55.706 56.100 0.085 0.000 0.847 153 R CB 0.832 31.224 30.300 0.153 0.000 1.127 153 R HN 0.450 nan 8.270 nan 0.000 0.465 154 D N 1.478 121.969 120.400 0.153 0.000 2.350 154 D HA 0.299 4.940 4.640 0.001 0.000 0.245 154 D C -0.822 175.590 176.300 0.187 0.000 1.036 154 D CA -0.452 53.655 54.000 0.179 0.000 0.848 154 D CB 2.351 43.298 40.800 0.247 0.000 1.307 154 D HN 0.041 nan 8.370 nan 0.000 0.469 155 V N 3.010 123.021 119.914 0.162 0.000 2.347 155 V HA 0.417 4.538 4.120 0.001 0.000 0.280 155 V C -0.189 175.976 176.094 0.119 0.000 1.021 155 V CA -0.589 61.796 62.300 0.141 0.000 0.847 155 V CB 0.912 32.803 31.823 0.115 0.000 0.990 155 V HN 0.331 nan 8.190 nan 0.000 0.444 156 L N 5.986 127.289 121.223 0.132 0.000 2.346 156 L HA 0.693 5.034 4.340 0.001 0.000 0.276 156 L C -0.085 176.897 176.870 0.187 0.000 1.006 156 L CA -0.670 54.234 54.840 0.107 0.000 0.817 156 L CB 2.141 44.186 42.059 -0.024 0.000 1.272 156 L HN 0.521 nan 8.230 nan 0.000 0.421 157 R N 2.135 122.711 120.500 0.128 0.000 2.599 157 R HA 0.484 4.825 4.340 0.001 0.000 0.295 157 R C -0.671 175.671 176.300 0.070 0.000 0.963 157 R CA -1.063 55.090 56.100 0.087 0.000 0.883 157 R CB 2.081 32.375 30.300 -0.010 0.000 1.171 157 R HN 0.467 nan 8.270 nan 0.000 0.450 158 R N 1.151 121.651 120.500 -0.000 0.000 2.638 158 R HA 0.174 4.514 4.340 0.001 0.000 0.268 158 R C -0.390 175.771 176.300 -0.232 0.000 1.006 158 R CA 0.493 56.419 56.100 -0.290 0.000 1.088 158 R CB 0.740 30.898 30.300 -0.237 0.000 0.950 158 R HN 0.698 nan 8.270 nan 0.000 0.419 159 A N 1.228 123.872 122.820 -0.294 0.000 2.566 159 A HA 0.223 4.544 4.320 0.001 0.000 0.292 159 A C -0.471 177.022 177.584 -0.152 0.000 1.112 159 A CA -0.628 51.304 52.037 -0.174 0.000 0.707 159 A CB 1.681 20.606 19.000 -0.125 0.000 1.302 159 A HN 0.585 nan 8.150 nan 0.000 0.409 160 D N 0.304 120.644 120.400 -0.100 0.000 2.395 160 D HA 0.117 4.758 4.640 0.001 0.000 0.226 160 D C 0.256 176.526 176.300 -0.050 0.000 1.146 160 D CA 0.029 53.983 54.000 -0.076 0.000 0.830 160 D CB -0.363 40.399 40.800 -0.063 0.000 0.958 160 D HN 0.603 nan 8.370 nan 0.000 0.501 161 N N -1.062 117.613 118.700 -0.041 0.000 2.495 161 N HA 0.096 4.837 4.740 0.001 0.000 0.294 161 N C 0.776 176.290 175.510 0.007 0.000 1.276 161 N CA -0.502 52.542 53.050 -0.009 0.000 0.973 161 N CB -0.003 38.489 38.487 0.009 0.000 1.143 161 N HN -0.298 nan 8.380 nan 0.000 0.589 162 N N -1.212 117.505 118.700 0.029 0.000 2.571 162 N HA 0.029 4.769 4.740 0.001 0.000 0.189 162 N C 0.308 175.859 175.510 0.068 0.000 1.154 162 N CA 0.489 53.561 53.050 0.037 0.000 0.907 162 N CB -0.212 38.296 38.487 0.034 0.000 0.977 162 N HN 0.447 nan 8.380 nan 0.000 0.449 163 L N -1.759 119.531 121.223 0.112 0.000 2.717 163 L HA 0.328 4.668 4.340 0.001 0.000 0.239 163 L C 1.568 178.574 176.870 0.226 0.000 1.086 163 L CA 0.467 55.442 54.840 0.226 0.000 0.897 163 L CB 0.254 42.532 42.059 0.365 0.000 1.214 163 L HN 0.144 nan 8.230 nan 0.000 0.508 164 G N -0.727 108.099 108.800 0.042 0.000 2.225 164 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 164 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 164 G C 0.247 174.821 174.900 -0.543 0.000 0.988 164 G CA 0.130 45.104 45.100 -0.210 0.000 0.625 164 G HN 0.154 nan 8.290 nan 0.000 0.527 165 F N 0.787 120.576 119.950 -0.269 0.000 2.620 165 F HA 0.739 5.267 4.527 0.001 0.000 0.320 165 F C 0.474 176.001 175.800 -0.456 0.000 1.069 165 F CA -0.195 57.463 58.000 -0.571 0.000 0.953 165 F CB 2.399 40.641 39.000 -1.262 0.000 1.322 165 F HN 0.385 nan 8.300 nan 0.000 0.479 166 S N 0.654 116.266 115.700 -0.145 0.000 2.569 166 S HA 0.777 5.247 4.470 0.001 0.000 0.280 166 S C -1.204 173.377 174.600 -0.032 0.000 1.111 166 S CA -0.814 57.349 58.200 -0.061 0.000 0.887 166 S CB 1.504 64.669 63.200 -0.058 0.000 1.095 166 S HN 0.479 nan 8.310 nan 0.000 0.476 167 I N 2.504 123.084 120.570 0.017 0.000 2.304 167 I HA 0.503 4.674 4.170 0.001 0.000 0.291 167 I C 1.046 177.193 176.117 0.050 0.000 1.018 167 I CA -0.635 60.704 61.300 0.064 0.000 1.260 167 I CB 1.324 39.392 38.000 0.114 0.000 1.390 167 I HN 0.938 nan 8.210 nan 0.000 0.475 168 A N 6.242 129.103 122.820 0.070 0.000 1.942 168 A HA 0.265 4.585 4.320 0.001 0.000 0.209 168 A C 0.863 178.517 177.584 0.116 0.000 1.214 168 A CA 0.711 52.791 52.037 0.071 0.000 0.686 168 A CB 0.301 19.332 19.000 0.052 0.000 0.871 168 A HN 0.639 nan 8.150 nan 0.000 0.460 169 K N -0.998 119.482 120.400 0.133 0.000 2.426 169 K HA 0.609 4.930 4.320 0.001 0.000 0.251 169 K C -1.055 175.629 176.600 0.141 0.000 0.941 169 K CA -0.638 55.745 56.287 0.160 0.000 0.808 169 K CB 2.482 35.081 32.500 0.166 0.000 1.265 169 K HN 0.216 nan 8.250 nan 0.000 0.432 170 R N 1.589 122.148 120.500 0.099 0.000 2.631 170 R HA 0.228 4.568 4.340 0.001 0.000 0.289 170 R C -1.558 174.671 176.300 -0.118 0.000 1.303 170 R CA -0.245 55.848 56.100 -0.012 0.000 0.989 170 R CB 1.430 31.697 30.300 -0.055 0.000 1.208 170 R HN 0.543 nan 8.270 nan 0.000 0.461 171 T N 5.986 120.517 114.554 -0.038 0.000 2.743 171 T HA 0.413 4.764 4.350 0.001 0.000 0.292 171 T C -0.118 174.456 174.700 -0.210 0.000 0.972 171 T CA -0.351 61.705 62.100 -0.074 0.000 0.967 171 T CB 0.578 69.494 68.868 0.079 0.000 0.926 171 T HN 0.371 nan 8.240 nan 0.000 0.459 172 I N 4.046 124.427 120.570 -0.314 0.000 2.307 172 I HA 0.292 4.463 4.170 0.001 0.000 0.289 172 I C -0.023 175.958 176.117 -0.227 0.000 1.021 172 I CA -0.320 60.827 61.300 -0.255 0.000 1.224 172 I CB 0.847 38.638 38.000 -0.348 0.000 1.376 172 I HN 0.419 nan 8.210 nan 0.000 0.470 173 L N 6.928 128.067 121.223 -0.141 0.000 2.315 173 L HA 0.345 4.686 4.340 0.001 0.000 0.278 173 L C -0.361 176.550 176.870 0.068 0.000 1.088 173 L CA -0.612 54.181 54.840 -0.079 0.000 0.899 173 L CB 0.366 42.331 42.059 -0.156 0.000 1.277 173 L HN 0.444 nan 8.230 nan 0.000 0.431 174 L N 3.013 124.273 121.223 0.062 0.000 2.367 174 L HA 0.159 4.500 4.340 0.001 0.000 0.275 174 L C 0.412 177.320 176.870 0.064 0.000 1.129 174 L CA 0.309 55.187 54.840 0.064 0.000 0.839 174 L CB 0.642 42.705 42.059 0.007 0.000 1.133 174 L HN 0.363 nan 8.230 nan 0.000 0.453 175 D N 5.975 126.395 120.400 0.033 0.000 2.608 175 D HA 0.452 5.092 4.640 0.001 0.000 0.224 175 D C -0.291 176.017 176.300 0.012 0.000 1.123 175 D CA 0.318 54.330 54.000 0.019 0.000 1.030 175 D CB 0.299 41.094 40.800 -0.007 0.000 1.093 175 D HN 0.584 nan 8.370 nan 0.000 0.497 176 A N 0.175 123.004 122.820 0.016 0.000 2.608 176 A HA 0.539 4.860 4.320 0.001 0.000 0.292 176 A C 0.550 178.141 177.584 0.011 0.000 1.066 176 A CA -0.488 51.556 52.037 0.012 0.000 0.676 176 A CB 1.154 20.170 19.000 0.026 0.000 1.277 176 A HN 0.196 nan 8.150 nan 0.000 0.413 177 S N -0.303 115.403 115.700 0.009 0.000 2.783 177 S HA 0.256 4.727 4.470 0.001 0.000 0.205 177 S C 0.684 175.313 174.600 0.048 0.000 0.910 177 S CA 0.956 59.166 58.200 0.017 0.000 0.861 177 S CB -0.511 62.685 63.200 -0.005 0.000 0.830 177 S HN 0.866 nan 8.310 nan 0.000 0.630 178 T N 3.994 118.565 114.554 0.028 0.000 2.884 178 T HA 0.516 4.867 4.350 0.001 0.000 0.298 178 T C -0.582 174.132 174.700 0.024 0.000 0.998 178 T CA -0.349 61.770 62.100 0.033 0.000 1.124 178 T CB 0.510 69.387 68.868 0.015 0.000 0.931 178 T HN 0.081 nan 8.240 nan 0.000 0.531 179 L N 3.777 125.017 121.223 0.029 0.000 2.367 179 L HA 0.257 4.598 4.340 0.001 0.000 0.275 179 L C 1.258 178.136 176.870 0.013 0.000 1.129 179 L CA 0.222 55.073 54.840 0.017 0.000 0.839 179 L CB 0.456 42.511 42.059 -0.005 0.000 1.133 179 L HN 0.666 nan 8.230 nan 0.000 0.453 180 L N 0.651 121.870 121.223 -0.008 0.000 2.446 180 L HA 0.114 4.455 4.340 0.001 0.000 0.219 180 L C 1.228 178.070 176.870 -0.046 0.000 1.116 180 L CA 0.190 55.001 54.840 -0.048 0.000 0.844 180 L CB -0.239 41.758 42.059 -0.103 0.000 0.970 180 L HN 0.634 nan 8.230 nan 0.000 0.457 181 S N 0.906 116.608 115.700 0.004 0.000 2.601 181 S HA 0.065 4.536 4.470 0.001 0.000 0.271 181 S C 1.342 175.973 174.600 0.051 0.000 1.305 181 S CA -0.628 57.598 58.200 0.044 0.000 1.022 181 S CB 0.752 64.087 63.200 0.225 0.000 0.940 181 S HN 0.400 nan 8.310 nan 0.000 0.525 182 N N 2.259 120.981 118.700 0.036 0.000 2.331 182 N HA -0.068 4.673 4.740 0.001 0.000 0.180 182 N C -0.055 175.477 175.510 0.036 0.000 1.019 182 N CA 0.780 53.846 53.050 0.026 0.000 0.881 182 N CB -0.744 37.751 38.487 0.013 0.000 0.972 182 N HN 0.739 nan 8.380 nan 0.000 0.435 183 N N -0.951 117.785 118.700 0.060 0.000 2.927 183 N HA 0.311 5.051 4.740 0.001 0.000 0.248 183 N C -1.722 173.840 175.510 0.086 0.000 1.443 183 N CA -0.848 52.231 53.050 0.049 0.000 0.870 183 N CB 0.789 39.291 38.487 0.025 0.000 1.444 183 N HN -0.033 nan 8.380 nan 0.000 0.519 184 L N 1.113 122.368 121.223 0.053 0.000 2.426 184 L HA 0.405 4.746 4.340 0.001 0.000 0.255 184 L C 0.568 177.475 176.870 0.062 0.000 1.080 184 L CA -0.467 54.435 54.840 0.103 0.000 0.960 184 L CB 0.759 42.933 42.059 0.192 0.000 1.326 184 L HN 0.841 nan 8.230 nan 0.000 0.441 185 S N 0.704 116.385 115.700 -0.032 0.000 2.614 185 S HA 0.224 4.694 4.470 0.001 0.000 0.230 185 S C 0.447 174.858 174.600 -0.315 0.000 0.952 185 S CA -0.600 57.509 58.200 -0.152 0.000 0.949 185 S CB 0.090 63.228 63.200 -0.102 0.000 0.786 185 S HN 0.499 nan 8.310 nan 0.000 0.478 186 M N -0.017 119.403 119.600 -0.300 0.000 2.528 186 M HA 0.634 5.115 4.480 0.001 0.000 0.321 186 M C -1.676 174.323 176.300 -0.501 0.000 1.153 186 M CA -1.077 53.971 55.300 -0.420 0.000 0.951 186 M CB 0.242 32.628 32.600 -0.357 0.000 1.705 186 M HN -0.010 nan 8.290 nan 0.000 0.451 187 F N 2.091 121.909 119.950 -0.221 0.000 2.394 187 F HA 0.598 5.125 4.527 0.001 0.000 0.340 187 F C -0.365 175.315 175.800 -0.200 0.000 1.105 187 F CA -0.274 57.581 58.000 -0.243 0.000 1.124 187 F CB 0.880 39.516 39.000 -0.607 0.000 1.145 187 F HN 0.438 nan 8.300 nan 0.000 0.505 188 F N 0.000 120.021 119.950 0.119 0.000 2.286 188 F HA 0.000 4.527 4.527 0.001 0.000 0.279 188 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 188 F CB 0.000 38.886 39.000 -0.191 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574