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 2bjy_1_G DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.133 176.094 0.064 0.000 1.182 7 V CA 0.000 62.340 62.300 0.066 0.000 1.235 7 V CB 0.000 31.876 31.823 0.088 0.000 1.184 8 D N 2.952 123.393 120.400 0.069 0.000 2.549 8 D HA 0.447 5.088 4.640 0.002 0.000 0.270 8 D C 0.965 177.320 176.300 0.092 0.000 1.181 8 D CA 0.475 54.508 54.000 0.055 0.000 1.070 8 D CB 1.397 42.218 40.800 0.035 0.000 1.154 8 D HN 0.518 nan 8.370 nan 0.000 0.602 9 T N -0.091 114.501 114.554 0.063 0.000 2.684 9 T HA -0.161 4.191 4.350 0.002 0.000 0.267 9 T C 1.683 176.459 174.700 0.126 0.000 1.036 9 T CA 1.731 63.885 62.100 0.089 0.000 1.148 9 T CB -0.201 68.684 68.868 0.027 0.000 0.863 9 T HN 0.412 nan 8.240 nan 0.000 0.436 10 K N 0.878 121.317 120.400 0.066 0.000 2.009 10 K HA -0.130 4.192 4.320 0.002 0.000 0.210 10 K C 2.474 179.091 176.600 0.028 0.000 1.049 10 K CA 1.577 57.882 56.287 0.029 0.000 0.929 10 K CB -0.154 32.346 32.500 0.000 0.000 0.714 10 K HN 0.440 nan 8.250 nan 0.000 0.440 11 E N -0.012 120.226 120.200 0.063 0.000 2.106 11 E HA -0.179 4.172 4.350 0.002 0.000 0.192 11 E C 1.795 178.476 176.600 0.136 0.000 0.984 11 E CA 0.933 57.384 56.400 0.085 0.000 0.806 11 E CB -0.132 29.631 29.700 0.105 0.000 0.750 11 E HN 0.233 nan 8.360 nan 0.000 0.458 12 F N 1.075 121.058 119.950 0.056 0.000 2.102 12 F HA -0.217 4.311 4.527 0.002 0.000 0.298 12 F C 1.832 177.703 175.800 0.118 0.000 1.105 12 F CA 0.999 59.046 58.000 0.077 0.000 1.239 12 F CB -0.061 38.957 39.000 0.030 0.000 0.991 12 F HN -0.032 nan 8.300 nan 0.000 0.474 13 L N 0.923 122.194 121.223 0.079 0.000 2.046 13 L HA -0.245 4.097 4.340 0.002 0.000 0.208 13 L C 2.233 179.063 176.870 -0.067 0.000 1.077 13 L CA 1.604 56.443 54.840 -0.002 0.000 0.747 13 L CB -1.809 40.296 42.059 0.077 0.000 0.896 13 L HN 0.228 nan 8.230 nan 0.000 0.432 14 N N -1.407 117.249 118.700 -0.074 0.000 2.166 14 N HA -0.222 4.519 4.740 0.002 0.000 0.186 14 N C 2.020 177.616 175.510 0.143 0.000 1.019 14 N CA 0.963 53.916 53.050 -0.162 0.000 0.856 14 N CB -0.181 37.960 38.487 -0.577 0.000 0.993 14 N HN 0.449 nan 8.380 nan 0.000 0.426 15 H N 0.188 119.300 119.070 0.070 0.000 2.387 15 H HA -0.030 4.528 4.556 0.002 0.000 0.299 15 H C 1.095 176.407 175.328 -0.028 0.000 1.090 15 H CA 1.232 57.333 56.048 0.089 0.000 1.332 15 H CB 0.487 30.220 29.762 -0.049 0.000 1.386 15 H HN 0.240 nan 8.280 nan 0.000 0.516 16 Q N 0.278 120.020 119.800 -0.098 0.000 2.172 16 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 16 Q C 2.737 178.718 176.000 -0.031 0.000 0.964 16 Q CA 0.586 56.352 55.803 -0.061 0.000 0.855 16 Q CB -0.499 28.206 28.738 -0.054 0.000 0.918 16 Q HN 0.332 nan 8.270 nan 0.000 0.444 17 V N 1.462 121.369 119.914 -0.012 0.000 2.332 17 V HA -0.283 3.838 4.120 0.002 0.000 0.248 17 V C 2.369 178.353 176.094 -0.183 0.000 1.055 17 V CA 1.867 64.144 62.300 -0.038 0.000 1.038 17 V CB -1.108 30.752 31.823 0.061 0.000 0.651 17 V HN 0.337 nan 8.190 nan 0.000 0.450 18 A N 0.268 123.089 122.820 0.002 0.000 1.858 18 A HA -0.249 4.072 4.320 0.002 0.000 0.216 18 A C 2.097 179.554 177.584 -0.212 0.000 1.190 18 A CA 2.156 54.166 52.037 -0.045 0.000 0.617 18 A CB -0.756 18.272 19.000 0.048 0.000 0.827 18 A HN 0.574 nan 8.150 nan 0.000 0.443 19 N N -0.067 118.508 118.700 -0.209 0.000 2.069 19 N HA -0.128 4.613 4.740 0.002 0.000 0.191 19 N C 1.505 176.948 175.510 -0.111 0.000 1.031 19 N CA 1.308 54.258 53.050 -0.168 0.000 0.852 19 N CB -0.512 37.894 38.487 -0.135 0.000 1.018 19 N HN 0.274 nan 8.380 nan 0.000 0.423 20 L N 1.838 123.006 121.223 -0.091 0.000 2.083 20 L HA -0.059 4.282 4.340 0.002 0.000 0.209 20 L C 1.853 178.630 176.870 -0.155 0.000 1.083 20 L CA 1.307 56.126 54.840 -0.037 0.000 0.752 20 L CB -1.325 40.735 42.059 0.002 0.000 0.899 20 L HN 0.246 nan 8.230 nan 0.000 0.433 21 N N -0.573 117.923 118.700 -0.341 0.000 2.166 21 N HA -0.124 4.617 4.740 0.002 0.000 0.186 21 N C 1.872 177.252 175.510 -0.216 0.000 1.019 21 N CA 1.211 54.004 53.050 -0.428 0.000 0.856 21 N CB 0.143 38.014 38.487 -1.028 0.000 0.993 21 N HN 0.188 nan 8.380 nan 0.000 0.426 22 V N 0.954 120.782 119.914 -0.144 0.000 2.379 22 V HA -0.164 3.957 4.120 0.002 0.000 0.245 22 V C 2.034 178.123 176.094 -0.009 0.000 1.044 22 V CA 1.055 63.327 62.300 -0.046 0.000 1.036 22 V CB -0.623 31.180 31.823 -0.033 0.000 0.664 22 V HN 0.140 nan 8.190 nan 0.000 0.453 23 F N 1.416 121.235 119.950 -0.219 0.000 2.134 23 F HA -0.185 4.343 4.527 0.002 0.000 0.299 23 F C 2.486 178.128 175.800 -0.263 0.000 1.097 23 F CA 2.157 59.992 58.000 -0.274 0.000 1.264 23 F CB -0.936 37.843 39.000 -0.368 0.000 1.001 23 F HN 0.090 nan 8.300 nan 0.000 0.479 24 T N 0.108 114.465 114.554 -0.328 0.000 2.665 24 T HA -0.194 4.157 4.350 0.002 0.000 0.268 24 T C 2.225 176.785 174.700 -0.233 0.000 1.035 24 T CA 1.989 63.852 62.100 -0.395 0.000 1.151 24 T CB -0.622 67.995 68.868 -0.418 0.000 0.862 24 T HN 0.113 nan 8.240 nan 0.000 0.438 25 V N 1.362 121.185 119.914 -0.153 0.000 2.358 25 V HA -0.131 3.990 4.120 0.002 0.000 0.246 25 V C 2.470 178.472 176.094 -0.154 0.000 1.047 25 V CA 1.823 64.064 62.300 -0.098 0.000 1.035 25 V CB -0.515 31.308 31.823 0.000 0.000 0.658 25 V HN 0.472 nan 8.190 nan 0.000 0.452 26 K N 0.113 120.432 120.400 -0.135 0.000 2.057 26 K HA -0.175 4.146 4.320 0.002 0.000 0.207 26 K C 2.099 178.560 176.600 -0.232 0.000 1.049 26 K CA 1.774 57.991 56.287 -0.117 0.000 0.931 26 K CB -0.267 32.219 32.500 -0.023 0.000 0.714 26 K HN 0.427 nan 8.250 nan 0.000 0.440 27 I N 0.408 120.751 120.570 -0.378 0.000 2.163 27 I HA -0.314 3.857 4.170 0.002 0.000 0.243 27 I C 2.346 178.236 176.117 -0.379 0.000 1.085 27 I CA 1.568 62.612 61.300 -0.426 0.000 1.347 27 I CB -0.417 37.262 38.000 -0.534 0.000 1.044 27 I HN 0.346 nan 8.210 nan 0.000 0.408 28 H N -0.179 118.507 119.070 -0.641 0.000 2.352 28 H HA -0.237 4.320 4.556 0.002 0.000 0.299 28 H C 2.365 176.888 175.328 -1.342 0.000 1.097 28 H CA 1.416 56.709 56.048 -1.259 0.000 1.311 28 H CB 0.079 28.951 29.762 -1.482 0.000 1.377 28 H HN 0.400 nan 8.280 nan 0.000 0.504 29 Q N 0.845 120.307 119.800 -0.563 0.000 2.045 29 Q HA -0.188 4.153 4.340 0.002 0.000 0.206 29 Q C 2.354 178.334 176.000 -0.032 0.000 0.991 29 Q CA 1.854 57.603 55.803 -0.091 0.000 0.851 29 Q CB -0.050 28.721 28.738 0.055 0.000 0.911 29 Q HN 0.478 nan 8.270 nan 0.000 0.418 30 I N 0.003 120.498 120.570 -0.126 0.000 2.163 30 I HA -0.255 3.916 4.170 0.002 0.000 0.243 30 I C 2.346 178.374 176.117 -0.148 0.000 1.085 30 I CA 1.274 62.513 61.300 -0.103 0.000 1.347 30 I CB -0.665 37.245 38.000 -0.149 0.000 1.044 30 I HN 0.397 nan 8.210 nan 0.000 0.408 31 G N 0.145 108.780 108.800 -0.276 0.000 2.418 31 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 31 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 31 G C 1.272 176.089 174.900 -0.139 0.000 1.158 31 G CA 0.336 45.264 45.100 -0.287 0.000 0.771 31 G HN 0.297 nan 8.290 nan 0.000 0.545 32 W N -0.140 121.022 121.300 -0.231 0.000 2.418 32 W HA 0.162 4.823 4.660 0.002 0.000 0.292 32 W C 1.895 178.165 176.519 -0.414 0.000 1.213 32 W CA 0.287 57.415 57.345 -0.362 0.000 1.283 32 W CB -0.959 28.170 29.460 -0.551 0.000 1.119 32 W HN 0.323 nan 8.180 nan 0.000 0.542 33 Y N 0.006 120.268 120.300 -0.063 0.000 2.462 33 Y HA 0.125 4.676 4.550 0.002 0.000 0.261 33 Y C 1.485 177.314 175.900 -0.119 0.000 1.146 33 Y CA -0.366 57.555 58.100 -0.298 0.000 1.283 33 Y CB -0.412 37.407 38.460 -1.069 0.000 1.090 33 Y HN -0.266 nan 8.280 nan 0.000 0.526 34 M N 0.734 120.410 119.600 0.125 0.000 2.251 34 M HA 0.271 4.753 4.480 0.002 0.000 0.343 34 M C -0.511 175.952 176.300 0.271 0.000 1.245 34 M CA 0.950 56.349 55.300 0.166 0.000 1.061 34 M CB 0.677 33.315 32.600 0.062 0.000 1.723 34 M HN 0.028 nan 8.290 nan 0.000 0.449 35 R N 1.854 122.472 120.500 0.198 0.000 2.808 35 R HA 0.908 5.249 4.340 0.002 0.000 0.272 35 R C -0.494 175.876 176.300 0.117 0.000 0.995 35 R CA -0.405 55.776 56.100 0.135 0.000 0.917 35 R CB 2.412 32.753 30.300 0.068 0.000 1.217 35 R HN 1.124 nan 8.270 nan 0.000 0.471 36 G N -0.224 108.618 108.800 0.070 0.000 2.423 36 G HA2 -0.155 3.806 3.960 0.002 0.000 0.684 36 G HA3 -0.155 3.806 3.960 0.002 0.000 0.684 36 G C -0.081 174.899 174.900 0.133 0.000 1.309 36 G CA -0.664 44.448 45.100 0.020 0.000 0.950 36 G HN 0.868 nan 8.290 nan 0.000 0.587 37 H N -0.051 119.097 119.070 0.130 0.000 2.518 37 H HA -0.035 4.522 4.556 0.002 0.000 0.289 37 H C 2.112 177.558 175.328 0.196 0.000 1.051 37 H CA 1.467 57.605 56.048 0.151 0.000 1.280 37 H CB 0.192 30.028 29.762 0.123 0.000 1.380 37 H HN 0.388 nan 8.280 nan 0.000 0.566 38 N N 0.154 119.036 118.700 0.304 0.000 2.268 38 N HA 0.003 4.744 4.740 0.002 0.000 0.204 38 N C 0.860 176.453 175.510 0.139 0.000 1.124 38 N CA -0.229 52.978 53.050 0.262 0.000 0.838 38 N CB 0.061 38.762 38.487 0.357 0.000 0.994 38 N HN 0.226 nan 8.380 nan 0.000 0.489 39 F N 0.743 120.684 119.950 -0.016 0.000 2.087 39 F HA -0.262 4.266 4.527 0.002 0.000 0.299 39 F C 1.278 176.944 175.800 -0.222 0.000 1.100 39 F CA 1.746 59.628 58.000 -0.197 0.000 1.226 39 F CB -0.170 38.593 39.000 -0.395 0.000 0.983 39 F HN 0.008 nan 8.300 nan 0.000 0.479 40 F N -0.612 119.391 119.950 0.089 0.000 2.128 40 F HA -0.129 4.399 4.527 0.003 0.000 0.295 40 F C 2.859 178.603 175.800 -0.093 0.000 1.100 40 F CA 1.651 59.645 58.000 -0.009 0.000 1.260 40 F CB -1.355 37.717 39.000 0.121 0.000 1.009 40 F HN -0.015 nan 8.300 nan 0.000 0.476 41 T N 0.039 114.687 114.554 0.157 0.000 2.708 41 T HA -0.146 4.206 4.350 0.002 0.000 0.266 41 T C 1.888 176.557 174.700 -0.053 0.000 1.037 41 T CA 1.343 63.479 62.100 0.059 0.000 1.146 41 T CB -0.303 68.617 68.868 0.087 0.000 0.865 41 T HN -0.022 nan 8.240 nan 0.000 0.435 42 L N 1.051 122.201 121.223 -0.121 0.000 2.313 42 L HA 0.305 4.646 4.340 0.002 0.000 0.214 42 L C 2.781 179.511 176.870 -0.232 0.000 1.119 42 L CA 1.341 56.071 54.840 -0.184 0.000 0.809 42 L CB -1.382 40.536 42.059 -0.236 0.000 0.933 42 L HN 0.436 nan 8.230 nan 0.000 0.449 43 G N -0.900 107.682 108.800 -0.365 0.000 2.404 43 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 43 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 43 G C 1.532 176.302 174.900 -0.217 0.000 1.174 43 G CA 0.453 45.289 45.100 -0.439 0.000 0.780 43 G HN 0.413 nan 8.290 nan 0.000 0.537 44 E N -0.028 120.098 120.200 -0.124 0.000 2.106 44 E HA -0.079 4.272 4.350 0.002 0.000 0.192 44 E C 2.395 178.973 176.600 -0.036 0.000 0.984 44 E CA 0.966 57.338 56.400 -0.046 0.000 0.806 44 E CB -0.017 29.682 29.700 -0.001 0.000 0.750 44 E HN 0.253 nan 8.360 nan 0.000 0.458 45 K N 0.201 120.576 120.400 -0.042 0.000 2.148 45 K HA -0.084 4.238 4.320 0.002 0.000 0.204 45 K C 1.884 178.481 176.600 -0.005 0.000 1.050 45 K CA 0.960 57.251 56.287 0.008 0.000 0.942 45 K CB 0.134 32.655 32.500 0.035 0.000 0.724 45 K HN 0.006 nan 8.250 nan 0.000 0.446 46 M N 0.873 120.423 119.600 -0.083 0.000 2.132 46 M HA -0.109 4.373 4.480 0.002 0.000 0.263 46 M C 1.281 177.534 176.300 -0.078 0.000 1.065 46 M CA 1.487 56.705 55.300 -0.137 0.000 1.122 46 M CB -0.894 31.579 32.600 -0.212 0.000 1.365 46 M HN 0.086 nan 8.290 nan 0.000 0.411 47 D N 1.022 121.389 120.400 -0.056 0.000 2.116 47 D HA -0.173 4.468 4.640 0.002 0.000 0.193 47 D C 1.576 177.909 176.300 0.055 0.000 0.998 47 D CA 1.352 55.355 54.000 0.005 0.000 0.836 47 D CB -0.268 40.529 40.800 -0.004 0.000 0.951 47 D HN 0.293 nan 8.370 nan 0.000 0.449 48 D N -0.111 120.308 120.400 0.032 0.000 2.104 48 D HA -0.121 4.520 4.640 0.002 0.000 0.194 48 D C 2.179 178.503 176.300 0.040 0.000 0.994 48 D CA 0.463 54.489 54.000 0.044 0.000 0.830 48 D CB -0.349 40.484 40.800 0.056 0.000 0.959 48 D HN 0.123 nan 8.370 nan 0.000 0.452 49 L N -0.164 121.069 121.223 0.016 0.000 2.083 49 L HA -0.141 4.200 4.340 0.002 0.000 0.209 49 L C 2.233 179.121 176.870 0.031 0.000 1.083 49 L CA 1.146 56.002 54.840 0.028 0.000 0.752 49 L CB -0.925 41.062 42.059 -0.120 0.000 0.899 49 L HN 0.123 nan 8.230 nan 0.000 0.433 50 Y N -0.315 119.887 120.300 -0.163 0.000 2.114 50 Y HA -0.305 4.246 4.550 0.002 0.000 0.284 50 Y C 2.728 178.546 175.900 -0.137 0.000 1.143 50 Y CA 2.034 60.002 58.100 -0.221 0.000 1.135 50 Y CB -0.048 38.269 38.460 -0.238 0.000 0.980 50 Y HN 0.111 nan 8.280 nan 0.000 0.499 51 S N -0.164 115.536 115.700 0.000 0.000 2.368 51 S HA -0.235 4.236 4.470 0.002 0.000 0.225 51 S C 1.914 176.429 174.600 -0.141 0.000 1.030 51 S CA 1.460 59.621 58.200 -0.065 0.000 0.999 51 S CB -0.387 62.825 63.200 0.019 0.000 0.844 51 S HN 0.596 nan 8.310 nan 0.000 0.459 52 E N 0.073 120.194 120.200 -0.133 0.000 2.051 52 E HA -0.137 4.214 4.350 0.002 0.000 0.192 52 E C 1.503 177.845 176.600 -0.431 0.000 0.991 52 E CA 1.138 57.383 56.400 -0.257 0.000 0.799 52 E CB -0.145 29.395 29.700 -0.266 0.000 0.748 52 E HN 0.544 nan 8.360 nan 0.000 0.449 53 F N 0.031 119.840 119.950 -0.235 0.000 2.367 53 F HA 0.105 4.633 4.527 0.003 0.000 0.298 53 F C 2.279 177.884 175.800 -0.326 0.000 1.094 53 F CA 0.859 58.704 58.000 -0.260 0.000 1.409 53 F CB -0.359 38.509 39.000 -0.220 0.000 1.064 53 F HN 0.138 nan 8.300 nan 0.000 0.528 54 G N -0.443 108.180 108.800 -0.295 0.000 2.418 54 G HA2 -0.201 3.761 3.960 0.002 0.000 0.217 54 G HA3 -0.201 3.761 3.960 0.002 0.000 0.217 54 G C 1.686 176.452 174.900 -0.224 0.000 1.158 54 G CA 0.557 45.446 45.100 -0.352 0.000 0.771 54 G HN 0.175 nan 8.290 nan 0.000 0.545 55 E N 0.432 120.507 120.200 -0.209 0.000 2.051 55 E HA -0.129 4.223 4.350 0.002 0.000 0.192 55 E C 2.678 179.166 176.600 -0.188 0.000 0.991 55 E CA 0.929 57.235 56.400 -0.157 0.000 0.799 55 E CB -0.229 29.389 29.700 -0.137 0.000 0.748 55 E HN 0.550 nan 8.360 nan 0.000 0.449 56 Q N -0.250 119.332 119.800 -0.362 0.000 2.061 56 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 56 Q C 2.256 178.105 176.000 -0.251 0.000 0.984 56 Q CA 1.205 56.631 55.803 -0.627 0.000 0.846 56 Q CB -0.212 27.983 28.738 -0.905 0.000 0.902 56 Q HN 0.273 nan 8.270 nan 0.000 0.421 57 M N 0.876 120.383 119.600 -0.154 0.000 2.080 57 M HA -0.236 4.245 4.480 0.002 0.000 0.260 57 M C 1.257 177.530 176.300 -0.045 0.000 1.068 57 M CA 1.972 57.221 55.300 -0.085 0.000 1.109 57 M CB -0.430 32.090 32.600 -0.133 0.000 1.342 57 M HN 0.110 nan 8.290 nan 0.000 0.405 58 D N -0.225 120.142 120.400 -0.054 0.000 2.144 58 D HA -0.160 4.482 4.640 0.002 0.000 0.200 58 D C 1.804 178.119 176.300 0.026 0.000 0.978 58 D CA 1.431 55.422 54.000 -0.015 0.000 0.833 58 D CB 0.112 40.898 40.800 -0.023 0.000 0.961 58 D HN 0.499 nan 8.370 nan 0.000 0.470 59 E N -0.601 119.633 120.200 0.056 0.000 2.077 59 E HA -0.138 4.213 4.350 0.002 0.000 0.193 59 E C 2.223 178.911 176.600 0.148 0.000 0.989 59 E CA 0.691 57.171 56.400 0.135 0.000 0.800 59 E CB 0.162 30.035 29.700 0.288 0.000 0.746 59 E HN 0.163 nan 8.360 nan 0.000 0.452 60 V N 1.248 121.261 119.914 0.166 0.000 2.295 60 V HA -0.283 3.838 4.120 0.002 0.000 0.246 60 V C 2.312 178.445 176.094 0.066 0.000 1.049 60 V CA 1.907 64.293 62.300 0.142 0.000 1.024 60 V CB -0.707 31.198 31.823 0.137 0.000 0.648 60 V HN 0.326 nan 8.190 nan 0.000 0.447 61 A N -0.408 122.439 122.820 0.044 0.000 1.902 61 A HA -0.236 4.085 4.320 0.002 0.000 0.217 61 A C 2.172 179.771 177.584 0.025 0.000 1.181 61 A CA 1.877 53.930 52.037 0.028 0.000 0.623 61 A CB -0.463 18.556 19.000 0.033 0.000 0.818 61 A HN 0.634 nan 8.150 nan 0.000 0.443 62 E N -1.028 119.191 120.200 0.032 0.000 2.106 62 E HA -0.191 4.161 4.350 0.002 0.000 0.192 62 E C 2.271 178.883 176.600 0.021 0.000 0.984 62 E CA 1.043 57.458 56.400 0.026 0.000 0.806 62 E CB -0.112 29.605 29.700 0.028 0.000 0.750 62 E HN 0.433 nan 8.360 nan 0.000 0.458 63 R N 1.316 121.833 120.500 0.029 0.000 2.081 63 R HA -0.142 4.200 4.340 0.002 0.000 0.235 63 R C 2.158 178.464 176.300 0.010 0.000 1.131 63 R CA 0.967 57.077 56.100 0.017 0.000 0.960 63 R CB -0.775 29.538 30.300 0.021 0.000 0.856 63 R HN 0.180 nan 8.270 nan 0.000 0.436 64 L N -0.119 121.110 121.223 0.011 0.000 2.012 64 L HA -0.128 4.213 4.340 0.002 0.000 0.210 64 L C 1.793 178.656 176.870 -0.012 0.000 1.073 64 L CA 1.723 56.560 54.840 -0.006 0.000 0.748 64 L CB -0.731 41.313 42.059 -0.024 0.000 0.891 64 L HN 0.212 nan 8.230 nan 0.000 0.431 65 L N 0.017 121.236 121.223 -0.007 0.000 2.012 65 L HA -0.186 4.156 4.340 0.002 0.000 0.210 65 L C 2.784 179.652 176.870 -0.004 0.000 1.073 65 L CA 2.137 56.974 54.840 -0.005 0.000 0.748 65 L CB -2.149 39.911 42.059 0.002 0.000 0.891 65 L HN 0.446 nan 8.230 nan 0.000 0.431 66 A N 0.191 123.010 122.820 -0.001 0.000 2.032 66 A HA -0.183 4.139 4.320 0.002 0.000 0.221 66 A C 1.913 179.494 177.584 -0.005 0.000 1.165 66 A CA 1.782 53.817 52.037 -0.002 0.000 0.645 66 A CB -0.757 18.241 19.000 -0.002 0.000 0.807 66 A HN 0.617 nan 8.150 nan 0.000 0.453 67 I N -5.201 115.366 120.570 -0.006 0.000 3.861 67 I HA 0.533 4.705 4.170 0.002 0.000 0.329 67 I C 1.057 177.169 176.117 -0.008 0.000 1.321 67 I CA 0.495 61.791 61.300 -0.007 0.000 1.126 67 I CB -0.089 37.907 38.000 -0.005 0.000 1.018 67 I HN 0.298 nan 8.210 nan 0.000 0.407 68 G N 0.931 109.725 108.800 -0.009 0.000 2.141 68 G HA2 -0.196 3.765 3.960 0.002 0.000 0.242 68 G HA3 -0.196 3.765 3.960 0.002 0.000 0.242 68 G C 0.499 175.389 174.900 -0.017 0.000 0.982 68 G CA -0.217 44.877 45.100 -0.010 0.000 0.662 68 G HN 0.854 nan 8.290 nan 0.000 0.527 69 G N -0.665 108.121 108.800 -0.024 0.000 2.528 69 G HA2 0.566 4.527 3.960 0.002 0.000 0.289 69 G HA3 0.566 4.527 3.960 0.002 0.000 0.289 69 G C -0.081 174.787 174.900 -0.053 0.000 1.192 69 G CA 0.451 45.524 45.100 -0.044 0.000 0.921 69 G HN 0.826 nan 8.290 nan 0.000 0.512 70 S N 1.867 117.515 115.700 -0.088 0.000 2.667 70 S HA 0.461 4.933 4.470 0.002 0.000 0.304 70 S C -2.540 171.963 174.600 -0.163 0.000 1.135 70 S CA -0.682 57.466 58.200 -0.086 0.000 1.125 70 S CB 1.871 65.037 63.200 -0.057 0.000 0.996 70 S HN 0.416 nan 8.310 nan 0.000 0.474 71 P HA 0.196 nan 4.420 nan 0.000 0.271 71 P C -0.458 176.819 177.300 -0.039 0.000 1.218 71 P CA -0.333 62.696 63.100 -0.120 0.000 0.780 71 P CB 0.191 31.898 31.700 0.011 0.000 0.901 72 F N 0.972 121.003 119.950 0.134 0.000 2.607 72 F HA 0.058 4.587 4.527 0.002 0.000 0.374 72 F C 1.501 177.393 175.800 0.153 0.000 1.104 72 F CA 0.589 58.654 58.000 0.109 0.000 1.296 72 F CB 0.137 39.260 39.000 0.206 0.000 1.085 72 F HN 0.324 nan 8.300 nan 0.000 0.584 73 S N -0.399 115.335 115.700 0.057 0.000 3.093 73 S HA 0.224 4.696 4.470 0.002 0.000 0.251 73 S C -0.380 174.082 174.600 -0.230 0.000 0.905 73 S CA -0.178 58.032 58.200 0.017 0.000 1.124 73 S CB -0.030 63.217 63.200 0.079 0.000 1.124 73 S HN 0.720 nan 8.310 nan 0.000 0.574 74 T N -1.330 112.812 114.554 -0.687 0.000 2.916 74 T HA 0.653 5.004 4.350 0.002 0.000 0.305 74 T C 0.568 174.687 174.700 -0.969 0.000 1.119 74 T CA -0.815 60.945 62.100 -0.566 0.000 1.008 74 T CB 1.056 69.745 68.868 -0.299 0.000 1.129 74 T HN -0.072 nan 8.240 nan 0.000 0.480 75 L N 1.540 122.511 121.223 -0.420 0.000 2.042 75 L HA 0.061 4.403 4.340 0.002 0.000 0.210 75 L C 2.816 179.587 176.870 -0.166 0.000 1.076 75 L CA 1.823 56.578 54.840 -0.142 0.000 0.749 75 L CB -0.649 41.432 42.059 0.038 0.000 0.893 75 L HN 0.872 nan 8.230 nan 0.000 0.432 76 K N -0.049 120.237 120.400 -0.189 0.000 2.044 76 K HA -0.246 4.076 4.320 0.002 0.000 0.210 76 K C 2.022 178.490 176.600 -0.219 0.000 1.049 76 K CA 1.887 58.082 56.287 -0.154 0.000 0.927 76 K CB -0.068 32.358 32.500 -0.123 0.000 0.713 76 K HN 0.374 nan 8.250 nan 0.000 0.443 77 E N -0.496 119.493 120.200 -0.351 0.000 2.106 77 E HA -0.152 4.199 4.350 0.002 0.000 0.192 77 E C 1.896 178.241 176.600 -0.424 0.000 0.984 77 E CA 1.401 57.526 56.400 -0.458 0.000 0.806 77 E CB -0.137 29.301 29.700 -0.437 0.000 0.750 77 E HN 0.373 nan 8.360 nan 0.000 0.458 78 F N 0.689 120.522 119.950 -0.195 0.000 2.102 78 F HA -0.187 4.342 4.527 0.003 0.000 0.298 78 F C 2.321 178.017 175.800 -0.173 0.000 1.105 78 F CA 0.323 58.228 58.000 -0.158 0.000 1.239 78 F CB -0.227 38.738 39.000 -0.058 0.000 0.991 78 F HN -0.020 nan 8.300 nan 0.000 0.474 79 L N 0.152 121.404 121.223 0.048 0.000 2.046 79 L HA -0.226 4.116 4.340 0.002 0.000 0.208 79 L C 2.338 179.168 176.870 -0.066 0.000 1.077 79 L CA 1.481 56.316 54.840 -0.009 0.000 0.747 79 L CB -0.508 41.546 42.059 -0.008 0.000 0.896 79 L HN 0.174 nan 8.230 nan 0.000 0.432 80 E N -0.253 119.873 120.200 -0.124 0.000 2.204 80 E HA -0.192 4.159 4.350 0.002 0.000 0.195 80 E C 1.367 177.871 176.600 -0.160 0.000 0.990 80 E CA 1.324 57.638 56.400 -0.143 0.000 0.821 80 E CB 0.080 29.669 29.700 -0.185 0.000 0.750 80 E HN 0.543 nan 8.360 nan 0.000 0.477 81 N N -0.594 117.965 118.700 -0.235 0.000 2.332 81 N HA 0.129 4.870 4.740 0.002 0.000 0.190 81 N C -0.327 175.068 175.510 -0.192 0.000 1.117 81 N CA 0.175 53.102 53.050 -0.205 0.000 0.883 81 N CB 0.749 38.974 38.487 -0.436 0.000 1.089 81 N HN -0.020 nan 8.380 nan 0.000 0.480 82 A N 0.516 123.215 122.820 -0.202 0.000 2.462 82 A HA 0.300 4.621 4.320 0.002 0.000 0.243 82 A C 1.215 178.731 177.584 -0.115 0.000 1.076 82 A CA 0.011 51.888 52.037 -0.266 0.000 0.773 82 A CB 0.200 19.112 19.000 -0.147 0.000 1.010 82 A HN 0.323 nan 8.150 nan 0.000 0.493 83 S N 1.221 116.884 115.700 -0.061 0.000 2.492 83 S HA 0.073 4.544 4.470 0.002 0.000 0.218 83 S C 0.467 175.065 174.600 -0.004 0.000 1.016 83 S CA 0.342 58.587 58.200 0.075 0.000 0.916 83 S CB -0.385 62.942 63.200 0.212 0.000 0.791 83 S HN 0.480 nan 8.310 nan 0.000 0.513 84 V N 3.116 122.995 119.914 -0.058 0.000 2.493 84 V HA 0.159 4.281 4.120 0.002 0.000 0.292 84 V C 0.234 176.296 176.094 -0.053 0.000 1.016 84 V CA 0.235 62.484 62.300 -0.085 0.000 1.097 84 V CB 0.193 31.942 31.823 -0.124 0.000 0.947 84 V HN 0.468 nan 8.190 nan 0.000 0.479 85 E N 4.114 124.288 120.200 -0.044 0.000 2.242 85 E HA 0.518 4.869 4.350 0.002 0.000 0.275 85 E C -0.286 176.305 176.600 -0.016 0.000 1.002 85 E CA -0.530 55.855 56.400 -0.025 0.000 0.841 85 E CB 1.348 31.034 29.700 -0.023 0.000 1.109 85 E HN 0.870 nan 8.360 nan 0.000 0.394 86 E N 0.570 120.768 120.200 -0.003 0.000 2.312 86 E HA 0.783 5.134 4.350 0.002 0.000 0.267 86 E C -1.538 175.068 176.600 0.010 0.000 0.894 86 E CA -1.364 55.042 56.400 0.010 0.000 0.773 86 E CB 1.936 31.650 29.700 0.024 0.000 1.241 86 E HN 0.377 nan 8.360 nan 0.000 0.432 87 A N 2.596 125.426 122.820 0.017 0.000 2.455 87 A HA 0.583 4.904 4.320 0.002 0.000 0.300 87 A C -2.617 174.981 177.584 0.023 0.000 1.040 87 A CA -1.494 50.547 52.037 0.006 0.000 0.697 87 A CB 1.055 20.044 19.000 -0.018 0.000 1.265 87 A HN 0.599 nan 8.150 nan 0.000 0.407 88 P HA 0.037 nan 4.420 nan 0.000 0.269 88 P C -1.018 176.287 177.300 0.007 0.000 1.209 88 P CA 0.241 63.367 63.100 0.043 0.000 0.776 88 P CB 0.322 32.041 31.700 0.032 0.000 0.876 89 Y N 2.078 122.278 120.300 -0.167 0.000 2.600 89 Y HA 0.101 4.653 4.550 0.002 0.000 0.351 89 Y C 1.498 177.235 175.900 -0.273 0.000 1.042 89 Y CA 0.437 58.326 58.100 -0.352 0.000 1.333 89 Y CB 0.250 38.193 38.460 -0.863 0.000 1.172 89 Y HN 0.444 nan 8.280 nan 0.000 0.517 90 T N 0.927 115.303 114.554 -0.297 0.000 3.234 90 T HA 0.226 4.577 4.350 0.002 0.000 0.235 90 T C 0.358 174.893 174.700 -0.274 0.000 0.971 90 T CA -0.156 61.830 62.100 -0.191 0.000 1.292 90 T CB -0.070 68.723 68.868 -0.125 0.000 0.994 90 T HN 0.279 nan 8.240 nan 0.000 0.412 91 K N 2.989 123.184 120.400 -0.343 0.000 2.350 91 K HA 0.362 4.683 4.320 0.002 0.000 0.279 91 K C -2.693 173.600 176.600 -0.511 0.000 1.027 91 K CA -1.818 54.283 56.287 -0.310 0.000 0.969 91 K CB 0.516 32.875 32.500 -0.235 0.000 0.954 91 K HN 0.235 nan 8.250 nan 0.000 0.474 92 P HA 0.052 nan 4.420 nan 0.000 0.271 92 P C -1.021 176.175 177.300 -0.173 0.000 1.216 92 P CA 0.061 63.053 63.100 -0.179 0.000 0.771 92 P CB 0.632 32.342 31.700 0.016 0.000 0.864 93 K N 1.450 121.807 120.400 -0.071 0.000 2.259 93 K HA 0.431 4.753 4.320 0.002 0.000 0.249 93 K C 0.085 176.756 176.600 0.118 0.000 0.942 93 K CA -0.657 55.633 56.287 0.006 0.000 0.816 93 K CB 1.681 34.180 32.500 -0.003 0.000 1.155 93 K HN 0.313 nan 8.250 nan 0.000 0.428 94 T N 1.896 116.495 114.554 0.076 0.000 2.813 94 T HA -0.000 4.351 4.350 0.002 0.000 0.297 94 T C 1.444 176.213 174.700 0.115 0.000 1.036 94 T CA -0.209 61.942 62.100 0.085 0.000 1.044 94 T CB 0.475 69.375 68.868 0.054 0.000 0.993 94 T HN 0.544 nan 8.240 nan 0.000 0.535 95 M N 1.569 121.245 119.600 0.127 0.000 2.106 95 M HA -0.117 4.364 4.480 0.002 0.000 0.259 95 M C 1.424 177.835 176.300 0.184 0.000 1.068 95 M CA 1.864 57.259 55.300 0.158 0.000 1.100 95 M CB -0.575 32.146 32.600 0.202 0.000 1.351 95 M HN 0.544 nan 8.290 nan 0.000 0.404 96 D N -0.568 119.941 120.400 0.181 0.000 2.144 96 D HA -0.164 4.477 4.640 0.002 0.000 0.199 96 D C 2.039 178.407 176.300 0.114 0.000 0.984 96 D CA 1.346 55.449 54.000 0.172 0.000 0.834 96 D CB -0.320 40.552 40.800 0.120 0.000 0.955 96 D HN 0.566 nan 8.370 nan 0.000 0.465 97 Q N -0.125 119.724 119.800 0.082 0.000 2.079 97 Q HA -0.033 4.309 4.340 0.002 0.000 0.200 97 Q C 2.377 178.407 176.000 0.051 0.000 0.974 97 Q CA 0.672 56.506 55.803 0.052 0.000 0.840 97 Q CB -0.064 28.693 28.738 0.032 0.000 0.898 97 Q HN 0.313 nan 8.270 nan 0.000 0.430 98 L N -0.181 121.085 121.223 0.071 0.000 2.027 98 L HA -0.166 4.176 4.340 0.002 0.000 0.206 98 L C 2.441 179.314 176.870 0.005 0.000 1.074 98 L CA 0.681 55.553 54.840 0.053 0.000 0.745 98 L CB -0.357 41.746 42.059 0.073 0.000 0.898 98 L HN 0.327 nan 8.230 nan 0.000 0.433 99 M N -0.477 119.142 119.600 0.032 0.000 2.159 99 M HA -0.189 4.293 4.480 0.002 0.000 0.263 99 M C 2.101 178.415 176.300 0.023 0.000 1.063 99 M CA 1.624 56.935 55.300 0.018 0.000 1.110 99 M CB -0.974 31.720 32.600 0.156 0.000 1.374 99 M HN 0.278 nan 8.290 nan 0.000 0.411 100 E N -0.096 120.134 120.200 0.050 0.000 2.106 100 E HA -0.207 4.144 4.350 0.002 0.000 0.192 100 E C 1.616 178.212 176.600 -0.006 0.000 0.984 100 E CA 1.161 57.581 56.400 0.035 0.000 0.806 100 E CB -0.068 29.657 29.700 0.042 0.000 0.750 100 E HN 0.442 nan 8.360 nan 0.000 0.458 101 D N 0.829 121.220 120.400 -0.014 0.000 2.117 101 D HA -0.157 4.484 4.640 0.002 0.000 0.198 101 D C 1.918 178.181 176.300 -0.062 0.000 0.982 101 D CA 0.593 54.574 54.000 -0.032 0.000 0.828 101 D CB -0.070 40.721 40.800 -0.015 0.000 0.967 101 D HN 0.059 nan 8.370 nan 0.000 0.464 102 L N 0.308 121.481 121.223 -0.084 0.000 1.989 102 L HA -0.144 4.198 4.340 0.002 0.000 0.211 102 L C 2.292 179.059 176.870 -0.171 0.000 1.071 102 L CA 1.354 56.114 54.840 -0.134 0.000 0.749 102 L CB -0.852 41.032 42.059 -0.291 0.000 0.890 102 L HN 0.039 nan 8.230 nan 0.000 0.431 103 V N 0.721 120.560 119.914 -0.126 0.000 2.287 103 V HA -0.259 3.862 4.120 0.002 0.000 0.248 103 V C 2.828 178.871 176.094 -0.085 0.000 1.053 103 V CA 1.903 64.167 62.300 -0.060 0.000 1.027 103 V CB -1.376 30.471 31.823 0.039 0.000 0.646 103 V HN 0.682 nan 8.190 nan 0.000 0.447 104 G N -0.734 108.019 108.800 -0.079 0.000 2.476 104 G HA2 -0.285 3.677 3.960 0.002 0.000 0.218 104 G HA3 -0.285 3.677 3.960 0.002 0.000 0.218 104 G C 1.684 176.488 174.900 -0.159 0.000 1.164 104 G CA 1.692 46.740 45.100 -0.088 0.000 0.768 104 G HN 0.490 nan 8.290 nan 0.000 0.560 105 T N 1.240 115.654 114.554 -0.235 0.000 2.777 105 T HA 0.007 4.358 4.350 0.002 0.000 0.266 105 T C 2.440 176.776 174.700 -0.605 0.000 1.040 105 T CA 0.834 62.681 62.100 -0.422 0.000 1.141 105 T CB -0.194 68.380 68.868 -0.490 0.000 0.868 105 T HN 0.146 nan 8.240 nan 0.000 0.444 106 L N 0.682 121.583 121.223 -0.537 0.000 2.042 106 L HA -0.133 4.208 4.340 0.002 0.000 0.210 106 L C 2.751 179.471 176.870 -0.250 0.000 1.076 106 L CA 1.482 56.064 54.840 -0.430 0.000 0.749 106 L CB -0.523 41.422 42.059 -0.190 0.000 0.893 106 L HN 0.345 nan 8.230 nan 0.000 0.432 107 E N 0.008 120.111 120.200 -0.162 0.000 2.072 107 E HA -0.256 4.095 4.350 0.002 0.000 0.191 107 E C 2.240 178.777 176.600 -0.106 0.000 0.985 107 E CA 1.090 57.438 56.400 -0.087 0.000 0.801 107 E CB -0.165 29.508 29.700 -0.044 0.000 0.750 107 E HN 0.413 nan 8.360 nan 0.000 0.452 108 L N 1.008 122.141 121.223 -0.150 0.000 2.012 108 L HA -0.230 4.111 4.340 0.002 0.000 0.210 108 L C 2.241 179.020 176.870 -0.151 0.000 1.073 108 L CA 1.278 56.041 54.840 -0.128 0.000 0.748 108 L CB -0.109 41.861 42.059 -0.148 0.000 0.891 108 L HN 0.162 nan 8.230 nan 0.000 0.431 109 L N -0.508 120.534 121.223 -0.302 0.000 2.056 109 L HA -0.222 4.119 4.340 0.002 0.000 0.207 109 L C 2.874 179.503 176.870 -0.402 0.000 1.078 109 L CA 1.429 56.001 54.840 -0.447 0.000 0.749 109 L CB -0.643 40.998 42.059 -0.697 0.000 0.901 109 L HN 0.352 nan 8.230 nan 0.000 0.433 110 R N 0.467 120.833 120.500 -0.224 0.000 2.080 110 R HA -0.211 4.131 4.340 0.002 0.000 0.236 110 R C 1.832 178.169 176.300 0.062 0.000 1.137 110 R CA 2.302 58.377 56.100 -0.043 0.000 0.943 110 R CB -0.288 30.016 30.300 0.008 0.000 0.846 110 R HN 0.323 nan 8.270 nan 0.000 0.431 111 D N 0.364 120.786 120.400 0.036 0.000 2.117 111 D HA -0.148 4.494 4.640 0.002 0.000 0.197 111 D C 1.850 178.231 176.300 0.135 0.000 0.987 111 D CA 1.321 55.364 54.000 0.070 0.000 0.829 111 D CB -0.238 40.585 40.800 0.037 0.000 0.961 111 D HN 0.461 nan 8.370 nan 0.000 0.460 112 E N -0.501 119.806 120.200 0.178 0.000 2.106 112 E HA -0.155 4.197 4.350 0.002 0.000 0.192 112 E C 1.988 178.948 176.600 0.600 0.000 0.984 112 E CA 0.553 57.162 56.400 0.349 0.000 0.806 112 E CB -0.086 29.808 29.700 0.323 0.000 0.750 112 E HN 0.328 nan 8.360 nan 0.000 0.458 113 Y N 1.302 121.786 120.300 0.307 0.000 2.242 113 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 113 Y C 2.371 178.322 175.900 0.085 0.000 1.137 113 Y CA 0.949 59.228 58.100 0.298 0.000 1.181 113 Y CB -0.514 38.107 38.460 0.268 0.000 0.989 113 Y HN -0.076 nan 8.280 nan 0.000 0.527 114 K N 0.798 121.335 120.400 0.228 0.000 2.032 114 K HA -0.233 4.089 4.320 0.002 0.000 0.209 114 K C 2.156 178.760 176.600 0.007 0.000 1.048 114 K CA 1.842 58.184 56.287 0.092 0.000 0.927 114 K CB -0.527 32.022 32.500 0.081 0.000 0.712 114 K HN 0.346 nan 8.250 nan 0.000 0.441 115 Q N -0.922 118.892 119.800 0.024 0.000 2.061 115 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 115 Q C 1.972 177.799 176.000 -0.288 0.000 0.984 115 Q CA 2.099 57.871 55.803 -0.050 0.000 0.846 115 Q CB -0.604 28.171 28.738 0.062 0.000 0.902 115 Q HN 0.531 nan 8.270 nan 0.000 0.421 116 G N 0.389 108.824 108.800 -0.609 0.000 2.418 116 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 116 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 116 G C 1.339 175.858 174.900 -0.635 0.000 1.158 116 G CA 0.929 45.181 45.100 -1.412 0.000 0.771 116 G HN 0.346 nan 8.290 nan 0.000 0.545 117 I N 0.549 120.925 120.570 -0.323 0.000 2.226 117 I HA -0.156 4.015 4.170 0.002 0.000 0.245 117 I C 2.804 178.828 176.117 -0.155 0.000 1.100 117 I CA 1.330 62.522 61.300 -0.181 0.000 1.374 117 I CB -0.174 37.777 38.000 -0.082 0.000 1.057 117 I HN 0.259 nan 8.210 nan 0.000 0.413 118 E N 0.345 120.460 120.200 -0.141 0.000 2.072 118 E HA -0.244 4.108 4.350 0.002 0.000 0.191 118 E C 2.124 178.655 176.600 -0.115 0.000 0.985 118 E CA 1.231 57.570 56.400 -0.103 0.000 0.801 118 E CB -0.242 29.415 29.700 -0.072 0.000 0.750 118 E HN 0.347 nan 8.360 nan 0.000 0.452 119 L N 0.818 121.942 121.223 -0.165 0.000 2.017 119 L HA -0.123 4.219 4.340 0.002 0.000 0.208 119 L C 2.292 179.082 176.870 -0.133 0.000 1.073 119 L CA 2.040 56.790 54.840 -0.150 0.000 0.745 119 L CB -0.962 40.969 42.059 -0.212 0.000 0.894 119 L HN -0.041 nan 8.230 nan 0.000 0.432 120 T N -0.986 113.463 114.554 -0.175 0.000 2.915 120 T HA -0.146 4.205 4.350 0.002 0.000 0.269 120 T C 1.562 176.205 174.700 -0.095 0.000 1.071 120 T CA 1.287 63.306 62.100 -0.135 0.000 1.132 120 T CB -0.320 68.442 68.868 -0.178 0.000 0.878 120 T HN 0.530 nan 8.240 nan 0.000 0.479 121 D N 0.809 121.154 120.400 -0.093 0.000 2.103 121 D HA -0.010 4.632 4.640 0.002 0.000 0.199 121 D C 2.168 178.435 176.300 -0.055 0.000 0.978 121 D CA 1.078 55.037 54.000 -0.068 0.000 0.829 121 D CB 0.020 40.781 40.800 -0.064 0.000 0.981 121 D HN 0.310 nan 8.370 nan 0.000 0.464 122 K N 0.299 120.666 120.400 -0.056 0.000 2.063 122 K HA -0.103 4.218 4.320 0.002 0.000 0.208 122 K C 2.038 178.616 176.600 -0.038 0.000 1.048 122 K CA 1.067 57.329 56.287 -0.043 0.000 0.928 122 K CB -0.001 32.474 32.500 -0.042 0.000 0.713 122 K HN 0.259 nan 8.250 nan 0.000 0.442 123 E N -0.482 119.692 120.200 -0.043 0.000 2.427 123 E HA -0.040 4.311 4.350 0.002 0.000 0.196 123 E C 0.777 177.358 176.600 -0.032 0.000 1.028 123 E CA 0.436 56.816 56.400 -0.035 0.000 0.864 123 E CB 0.168 29.847 29.700 -0.035 0.000 0.813 123 E HN 0.509 nan 8.360 nan 0.000 0.514 124 G N 2.834 111.612 108.800 -0.037 0.000 2.198 124 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 124 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 124 G C -0.073 174.806 174.900 -0.036 0.000 1.025 124 G CA 0.466 45.546 45.100 -0.034 0.000 0.769 124 G HN 0.265 nan 8.290 nan 0.000 0.507 125 D N 0.526 120.900 120.400 -0.043 0.000 2.563 125 D HA 0.264 4.906 4.640 0.002 0.000 0.222 125 D C 1.313 177.581 176.300 -0.054 0.000 1.145 125 D CA -0.399 53.575 54.000 -0.043 0.000 1.001 125 D CB -0.058 40.718 40.800 -0.040 0.000 1.049 125 D HN 0.304 nan 8.370 nan 0.000 0.515 126 D N 1.619 121.989 120.400 -0.049 0.000 2.123 126 D HA -0.141 4.501 4.640 0.002 0.000 0.196 126 D C 1.992 178.254 176.300 -0.064 0.000 0.992 126 D CA 0.889 54.856 54.000 -0.054 0.000 0.833 126 D CB 0.567 41.341 40.800 -0.044 0.000 0.954 126 D HN 0.279 nan 8.370 nan 0.000 0.455 127 V N 1.347 121.225 119.914 -0.059 0.000 2.261 127 V HA -0.231 3.891 4.120 0.002 0.000 0.246 127 V C 2.607 178.645 176.094 -0.094 0.000 1.047 127 V CA 1.974 64.233 62.300 -0.069 0.000 1.015 127 V CB -0.834 30.957 31.823 -0.052 0.000 0.642 127 V HN 0.212 nan 8.190 nan 0.000 0.446 128 T N -0.018 114.487 114.554 -0.082 0.000 2.788 128 T HA -0.214 4.138 4.350 0.002 0.000 0.268 128 T C 1.866 176.485 174.700 -0.135 0.000 1.044 128 T CA 1.621 63.664 62.100 -0.096 0.000 1.139 128 T CB -0.523 68.312 68.868 -0.055 0.000 0.867 128 T HN 0.564 nan 8.240 nan 0.000 0.454 129 N N 1.095 119.723 118.700 -0.120 0.000 2.007 129 N HA -0.204 4.537 4.740 0.002 0.000 0.197 129 N C 1.471 176.897 175.510 -0.138 0.000 1.050 129 N CA 1.992 54.968 53.050 -0.124 0.000 0.856 129 N CB -0.232 38.198 38.487 -0.095 0.000 1.050 129 N HN 0.222 nan 8.380 nan 0.000 0.423 130 D N 0.493 120.815 120.400 -0.130 0.000 2.123 130 D HA -0.161 4.480 4.640 0.002 0.000 0.196 130 D C 2.023 178.186 176.300 -0.229 0.000 0.992 130 D CA 0.924 54.839 54.000 -0.141 0.000 0.833 130 D CB -0.169 40.565 40.800 -0.110 0.000 0.954 130 D HN 0.352 nan 8.370 nan 0.000 0.455 131 M N -0.308 119.110 119.600 -0.303 0.000 2.065 131 M HA -0.189 4.292 4.480 0.002 0.000 0.259 131 M C 1.423 177.213 176.300 -0.849 0.000 1.069 131 M CA 1.234 56.191 55.300 -0.573 0.000 1.110 131 M CB -0.017 32.310 32.600 -0.455 0.000 1.328 131 M HN 0.037 nan 8.290 nan 0.000 0.405 132 L N 0.767 121.699 121.223 -0.484 0.000 2.083 132 L HA -0.166 4.175 4.340 0.002 0.000 0.209 132 L C 2.267 179.075 176.870 -0.104 0.000 1.083 132 L CA 1.740 56.393 54.840 -0.312 0.000 0.752 132 L CB -1.172 40.752 42.059 -0.224 0.000 0.899 132 L HN 0.399 nan 8.230 nan 0.000 0.433 133 I N -0.808 119.693 120.570 -0.116 0.000 2.179 133 I HA -0.301 3.871 4.170 0.002 0.000 0.242 133 I C 2.589 178.709 176.117 0.006 0.000 1.088 133 I CA 1.252 62.537 61.300 -0.025 0.000 1.357 133 I CB -0.523 37.449 38.000 -0.047 0.000 1.051 133 I HN 0.200 nan 8.210 nan 0.000 0.409 134 A N 0.708 123.474 122.820 -0.090 0.000 1.940 134 A HA -0.210 4.112 4.320 0.002 0.000 0.219 134 A C 2.258 179.945 177.584 0.172 0.000 1.176 134 A CA 1.592 53.612 52.037 -0.028 0.000 0.631 134 A CB -1.097 17.825 19.000 -0.130 0.000 0.814 134 A HN 0.419 nan 8.150 nan 0.000 0.446 135 F N -0.326 119.684 119.950 0.100 0.000 2.128 135 F HA -0.129 4.399 4.527 0.002 0.000 0.295 135 F C 2.428 178.392 175.800 0.272 0.000 1.100 135 F CA 1.274 59.389 58.000 0.190 0.000 1.260 135 F CB -0.123 39.064 39.000 0.313 0.000 1.009 135 F HN 0.205 nan 8.300 nan 0.000 0.476 136 K N 1.315 122.019 120.400 0.506 0.000 2.103 136 K HA -0.184 4.137 4.320 0.002 0.000 0.207 136 K C 2.157 178.895 176.600 0.230 0.000 1.048 136 K CA 1.169 57.675 56.287 0.366 0.000 0.930 136 K CB -0.275 32.416 32.500 0.318 0.000 0.716 136 K HN 0.174 nan 8.250 nan 0.000 0.444 137 A N 0.569 123.498 122.820 0.182 0.000 1.892 137 A HA -0.223 4.098 4.320 0.002 0.000 0.218 137 A C 2.249 179.901 177.584 0.113 0.000 1.188 137 A CA 2.336 54.445 52.037 0.120 0.000 0.631 137 A CB -1.039 18.012 19.000 0.084 0.000 0.822 137 A HN 0.475 nan 8.150 nan 0.000 0.447 138 S N -0.781 114.998 115.700 0.131 0.000 2.357 138 S HA -0.058 4.413 4.470 0.002 0.000 0.221 138 S C 1.923 176.592 174.600 0.114 0.000 1.031 138 S CA 1.117 59.347 58.200 0.049 0.000 0.982 138 S CB -0.513 62.714 63.200 0.044 0.000 0.853 138 S HN 0.468 nan 8.310 nan 0.000 0.458 139 I N 1.812 122.551 120.570 0.282 0.000 2.163 139 I HA -0.215 3.956 4.170 0.002 0.000 0.243 139 I C 2.139 178.417 176.117 0.268 0.000 1.085 139 I CA 1.578 63.095 61.300 0.362 0.000 1.347 139 I CB -0.477 37.683 38.000 0.267 0.000 1.044 139 I HN 0.278 nan 8.210 nan 0.000 0.408 140 D N 0.734 121.254 120.400 0.200 0.000 2.123 140 D HA -0.222 4.420 4.640 0.002 0.000 0.196 140 D C 2.066 178.508 176.300 0.236 0.000 0.992 140 D CA 1.249 55.361 54.000 0.187 0.000 0.833 140 D CB -0.231 40.653 40.800 0.140 0.000 0.954 140 D HN 0.299 nan 8.370 nan 0.000 0.455 141 K N -0.101 120.415 120.400 0.194 0.000 2.026 141 K HA -0.180 4.141 4.320 0.002 0.000 0.208 141 K C 2.121 178.868 176.600 0.246 0.000 1.048 141 K CA 1.167 57.604 56.287 0.250 0.000 0.929 141 K CB 0.020 32.586 32.500 0.110 0.000 0.713 141 K HN 0.199 nan 8.250 nan 0.000 0.439 142 H N 0.697 119.941 119.070 0.291 0.000 2.353 142 H HA -0.120 4.438 4.556 0.002 0.000 0.300 142 H C 2.287 177.842 175.328 0.378 0.000 1.090 142 H CA 1.706 57.966 56.048 0.353 0.000 1.327 142 H CB -0.352 29.695 29.762 0.474 0.000 1.383 142 H HN 0.246 nan 8.280 nan 0.000 0.508 143 I N -0.103 120.717 120.570 0.417 0.000 2.118 143 I HA -0.331 3.841 4.170 0.002 0.000 0.241 143 I C 2.707 179.014 176.117 0.317 0.000 1.070 143 I CA 1.697 63.185 61.300 0.314 0.000 1.327 143 I CB -0.421 37.711 38.000 0.220 0.000 1.034 143 I HN 0.306 nan 8.210 nan 0.000 0.405 144 W N 1.930 123.319 121.300 0.147 0.000 2.317 144 W HA -0.275 4.385 4.660 0.001 0.000 0.318 144 W C 2.411 178.988 176.519 0.097 0.000 1.227 144 W CA 1.702 59.108 57.345 0.101 0.000 1.269 144 W CB -0.597 28.901 29.460 0.063 0.000 1.155 144 W HN 0.011 nan 8.180 nan 0.000 0.484 145 M N -0.667 118.662 119.600 -0.452 0.000 2.086 145 M HA -0.179 4.303 4.480 0.002 0.000 0.261 145 M C 2.200 178.217 176.300 -0.471 0.000 1.067 145 M CA 2.018 56.844 55.300 -0.789 0.000 1.116 145 M CB -1.143 31.009 32.600 -0.747 0.000 1.348 145 M HN -0.020 nan 8.290 nan 0.000 0.407 146 F N 0.505 120.426 119.950 -0.048 0.000 2.186 146 F HA -0.142 4.386 4.527 0.003 0.000 0.299 146 F C 2.529 178.398 175.800 0.114 0.000 1.090 146 F CA 1.038 59.056 58.000 0.031 0.000 1.307 146 F CB -0.484 38.519 39.000 0.005 0.000 1.019 146 F HN -0.012 nan 8.300 nan 0.000 0.489 147 K N 0.435 120.974 120.400 0.232 0.000 2.057 147 K HA -0.096 4.226 4.320 0.002 0.000 0.207 147 K C 2.332 179.016 176.600 0.141 0.000 1.049 147 K CA 1.249 57.649 56.287 0.189 0.000 0.931 147 K CB -0.866 31.745 32.500 0.185 0.000 0.714 147 K HN 0.261 nan 8.250 nan 0.000 0.440 148 A N 0.836 123.697 122.820 0.068 0.000 1.902 148 A HA -0.172 4.149 4.320 0.002 0.000 0.217 148 A C 2.071 179.676 177.584 0.035 0.000 1.181 148 A CA 1.248 53.305 52.037 0.033 0.000 0.623 148 A CB -0.750 18.204 19.000 -0.076 0.000 0.818 148 A HN 0.342 nan 8.150 nan 0.000 0.443 149 F N 0.443 120.331 119.950 -0.104 0.000 2.161 149 F HA -0.115 4.413 4.527 0.002 0.000 0.300 149 F C 1.565 177.369 175.800 0.007 0.000 1.089 149 F CA 1.648 59.610 58.000 -0.063 0.000 1.282 149 F CB -0.133 38.824 39.000 -0.073 0.000 1.010 149 F HN 0.121 nan 8.300 nan 0.000 0.485 150 L N 0.043 121.349 121.223 0.138 0.000 2.599 150 L HA 0.195 4.536 4.340 0.002 0.000 0.230 150 L C 1.619 178.476 176.870 -0.022 0.000 1.141 150 L CA 0.629 55.500 54.840 0.053 0.000 0.877 150 L CB -0.875 41.291 42.059 0.179 0.000 1.009 150 L HN 0.447 nan 8.230 nan 0.000 0.447 151 G N 0.829 109.610 108.800 -0.032 0.000 2.147 151 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 151 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 151 G C 0.153 175.069 174.900 0.027 0.000 1.005 151 G CA 0.474 45.563 45.100 -0.020 0.000 0.713 151 G HN 0.473 nan 8.290 nan 0.000 0.515 152 K N -0.816 119.621 120.400 0.061 0.000 2.395 152 K HA 0.878 5.200 4.320 0.002 0.000 0.247 152 K C 0.245 176.913 176.600 0.113 0.000 0.973 152 K CA -0.420 55.913 56.287 0.077 0.000 0.828 152 K CB 1.931 34.472 32.500 0.070 0.000 1.272 152 K HN 0.917 nan 8.250 nan 0.000 0.439 153 A N 1.802 124.686 122.820 0.107 0.000 2.425 153 A HA 0.233 4.554 4.320 0.002 0.000 0.242 153 A C -1.391 176.284 177.584 0.151 0.000 1.077 153 A CA -1.239 50.876 52.037 0.129 0.000 0.781 153 A CB -0.355 18.696 19.000 0.085 0.000 1.020 153 A HN 0.728 nan 8.150 nan 0.000 0.494 154 P HA -0.122 nan 4.420 nan 0.000 0.216 154 P C 0.735 178.114 177.300 0.131 0.000 1.150 154 P CA 1.306 64.526 63.100 0.199 0.000 0.837 154 P CB 0.031 31.870 31.700 0.232 0.000 0.786 155 L N -1.281 119.998 121.223 0.095 0.000 2.700 155 L HA 0.254 4.596 4.340 0.002 0.000 0.234 155 L C 1.480 178.385 176.870 0.057 0.000 1.156 155 L CA -0.257 54.624 54.840 0.068 0.000 0.946 155 L CB -0.226 41.864 42.059 0.052 0.000 1.216 155 L HN 0.048 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.239 120.200 0.065 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.733 29.700 0.056 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440