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 2bkc_1_S DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG 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 0.000 176.135 176.094 0.069 0.000 1.182 7 V CA 0.000 62.348 62.300 0.081 0.000 1.235 7 V CB 0.000 31.893 31.823 0.117 0.000 1.184 8 D N 1.216 121.662 120.400 0.076 0.000 2.624 8 D HA 0.429 5.068 4.640 -0.001 0.000 0.257 8 D C 0.848 177.204 176.300 0.093 0.000 1.167 8 D CA 0.282 54.317 54.000 0.059 0.000 1.086 8 D CB 1.261 42.084 40.800 0.039 0.000 1.210 8 D HN 0.339 nan 8.370 nan 0.000 0.631 9 T N -0.676 113.915 114.554 0.063 0.000 2.770 9 T HA -0.049 4.301 4.350 -0.001 0.000 0.258 9 T C 1.703 176.472 174.700 0.115 0.000 1.039 9 T CA 1.174 63.321 62.100 0.078 0.000 1.143 9 T CB -0.229 68.650 68.868 0.019 0.000 0.866 9 T HN 0.335 nan 8.240 nan 0.000 0.428 10 K N 0.716 121.152 120.400 0.061 0.000 2.113 10 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 10 K C 2.272 178.887 176.600 0.025 0.000 1.047 10 K CA 1.532 57.837 56.287 0.029 0.000 0.928 10 K CB -0.055 32.448 32.500 0.005 0.000 0.716 10 K HN 0.394 nan 8.250 nan 0.000 0.446 11 E N -0.692 119.549 120.200 0.068 0.000 2.170 11 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 11 E C 1.606 178.272 176.600 0.110 0.000 0.981 11 E CA 0.368 56.812 56.400 0.072 0.000 0.830 11 E CB 0.005 29.768 29.700 0.106 0.000 0.775 11 E HN 0.204 nan 8.360 nan 0.000 0.470 12 F N 0.907 120.884 119.950 0.045 0.000 2.075 12 F HA -0.227 4.300 4.527 -0.001 0.000 0.297 12 F C 1.737 177.594 175.800 0.095 0.000 1.113 12 F CA 1.010 59.049 58.000 0.064 0.000 1.218 12 F CB -0.064 38.952 39.000 0.027 0.000 0.984 12 F HN 0.002 nan 8.300 nan 0.000 0.472 13 L N 0.856 122.168 121.223 0.148 0.000 2.012 13 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 13 L C 2.283 179.122 176.870 -0.051 0.000 1.073 13 L CA 1.602 56.476 54.840 0.057 0.000 0.748 13 L CB -1.879 40.231 42.059 0.085 0.000 0.891 13 L HN 0.203 nan 8.230 nan 0.000 0.431 14 N N -1.165 117.478 118.700 -0.096 0.000 2.061 14 N HA -0.249 4.491 4.740 -0.001 0.000 0.193 14 N C 2.028 177.533 175.510 -0.009 0.000 1.030 14 N CA 1.246 54.163 53.050 -0.221 0.000 0.856 14 N CB -0.319 37.798 38.487 -0.617 0.000 1.023 14 N HN 0.432 nan 8.380 nan 0.000 0.424 15 H N 0.569 119.613 119.070 -0.043 0.000 2.353 15 H HA -0.103 4.453 4.556 -0.001 0.000 0.298 15 H C 1.280 176.582 175.328 -0.044 0.000 1.103 15 H CA 1.551 57.611 56.048 0.019 0.000 1.293 15 H CB 0.335 30.030 29.762 -0.113 0.000 1.372 15 H HN 0.263 nan 8.280 nan 0.000 0.501 16 Q N 0.181 119.971 119.800 -0.017 0.000 2.172 16 Q HA -0.047 4.293 4.340 -0.001 0.000 0.200 16 Q C 2.806 178.819 176.000 0.023 0.000 0.964 16 Q CA 0.611 56.431 55.803 0.028 0.000 0.855 16 Q CB -0.518 28.256 28.738 0.061 0.000 0.918 16 Q HN 0.337 nan 8.270 nan 0.000 0.444 17 V N 1.481 121.398 119.914 0.006 0.000 2.252 17 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 17 V C 2.385 178.377 176.094 -0.169 0.000 1.056 17 V CA 2.052 64.327 62.300 -0.041 0.000 1.022 17 V CB -1.184 30.658 31.823 0.032 0.000 0.641 17 V HN 0.352 nan 8.190 nan 0.000 0.445 18 A N 0.138 122.949 122.820 -0.014 0.000 1.883 18 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 18 A C 2.053 179.537 177.584 -0.166 0.000 1.186 18 A CA 2.264 54.260 52.037 -0.068 0.000 0.624 18 A CB -0.778 18.292 19.000 0.117 0.000 0.822 18 A HN 0.591 nan 8.150 nan 0.000 0.444 19 N N -0.127 118.498 118.700 -0.125 0.000 2.104 19 N HA -0.109 4.631 4.740 -0.001 0.000 0.190 19 N C 1.440 176.919 175.510 -0.051 0.000 1.024 19 N CA 1.133 54.133 53.050 -0.083 0.000 0.853 19 N CB -0.404 38.066 38.487 -0.028 0.000 1.008 19 N HN 0.283 nan 8.380 nan 0.000 0.424 20 L N 1.471 122.670 121.223 -0.040 0.000 2.093 20 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 20 L C 1.758 178.567 176.870 -0.102 0.000 1.085 20 L CA 1.266 56.111 54.840 0.009 0.000 0.755 20 L CB -1.278 40.794 42.059 0.023 0.000 0.904 20 L HN 0.268 nan 8.230 nan 0.000 0.435 21 N N -0.479 118.067 118.700 -0.257 0.000 2.188 21 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 21 N C 1.853 177.288 175.510 -0.126 0.000 1.018 21 N CA 1.186 54.054 53.050 -0.303 0.000 0.858 21 N CB 0.213 38.257 38.487 -0.740 0.000 0.989 21 N HN 0.182 nan 8.380 nan 0.000 0.426 22 V N 1.014 120.880 119.914 -0.080 0.000 2.427 22 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 22 V C 2.023 178.147 176.094 0.050 0.000 1.051 22 V CA 1.077 63.379 62.300 0.003 0.000 1.048 22 V CB -0.619 31.204 31.823 0.000 0.000 0.666 22 V HN 0.167 nan 8.190 nan 0.000 0.456 23 F N 1.224 121.073 119.950 -0.167 0.000 2.186 23 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 23 F C 2.461 178.123 175.800 -0.231 0.000 1.090 23 F CA 1.932 59.798 58.000 -0.225 0.000 1.307 23 F CB -0.887 37.930 39.000 -0.305 0.000 1.019 23 F HN 0.090 nan 8.300 nan 0.000 0.489 24 T N -0.099 114.304 114.554 -0.252 0.000 2.708 24 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 24 T C 2.215 176.832 174.700 -0.139 0.000 1.037 24 T CA 1.736 63.618 62.100 -0.364 0.000 1.146 24 T CB -0.441 68.214 68.868 -0.356 0.000 0.865 24 T HN 0.078 nan 8.240 nan 0.000 0.435 25 V N 1.320 121.216 119.914 -0.030 0.000 2.548 25 V HA -0.059 4.061 4.120 -0.001 0.000 0.249 25 V C 2.391 178.462 176.094 -0.039 0.000 1.055 25 V CA 1.522 63.845 62.300 0.038 0.000 1.065 25 V CB -0.455 31.423 31.823 0.092 0.000 0.681 25 V HN 0.452 nan 8.190 nan 0.000 0.462 26 K N 0.177 120.552 120.400 -0.041 0.000 2.155 26 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 26 K C 2.066 178.590 176.600 -0.126 0.000 1.052 26 K CA 1.267 57.537 56.287 -0.029 0.000 0.948 26 K CB -0.135 32.405 32.500 0.067 0.000 0.728 26 K HN 0.413 nan 8.250 nan 0.000 0.448 27 I N 0.691 121.103 120.570 -0.264 0.000 2.179 27 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 27 I C 2.291 178.197 176.117 -0.351 0.000 1.088 27 I CA 1.039 62.131 61.300 -0.346 0.000 1.357 27 I CB -0.381 37.326 38.000 -0.487 0.000 1.051 27 I HN 0.280 nan 8.210 nan 0.000 0.409 28 H N 0.496 119.260 119.070 -0.511 0.000 2.353 28 H HA -0.243 4.313 4.556 -0.001 0.000 0.298 28 H C 2.140 176.846 175.328 -1.037 0.000 1.103 28 H CA 1.717 57.126 56.048 -1.065 0.000 1.293 28 H CB -0.365 28.583 29.762 -1.356 0.000 1.372 28 H HN 0.430 nan 8.280 nan 0.000 0.501 29 Q N 0.270 119.852 119.800 -0.363 0.000 2.030 29 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 29 Q C 2.435 178.452 176.000 0.028 0.000 0.986 29 Q CA 1.773 57.567 55.803 -0.016 0.000 0.843 29 Q CB -0.132 28.664 28.738 0.098 0.000 0.904 29 Q HN 0.433 nan 8.270 nan 0.000 0.420 30 I N -0.245 120.293 120.570 -0.053 0.000 2.208 30 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 30 I C 2.392 178.477 176.117 -0.052 0.000 1.097 30 I CA 1.589 62.867 61.300 -0.035 0.000 1.363 30 I CB -0.425 37.524 38.000 -0.086 0.000 1.051 30 I HN 0.392 nan 8.210 nan 0.000 0.413 31 H N 0.324 119.256 119.070 -0.231 0.000 2.290 31 H HA -0.234 4.321 4.556 -0.001 0.000 0.298 31 H C 1.968 177.250 175.328 -0.075 0.000 1.087 31 H CA 2.275 58.187 56.048 -0.228 0.000 1.291 31 H CB -0.072 29.499 29.762 -0.319 0.000 1.369 31 H HN 0.242 nan 8.280 nan 0.000 0.492 32 W N -0.240 121.022 121.300 -0.064 0.000 2.388 32 W HA -0.123 4.537 4.660 -0.000 0.000 0.294 32 W C 1.542 177.830 176.519 -0.386 0.000 1.212 32 W CA 0.932 58.118 57.345 -0.266 0.000 1.271 32 W CB -1.159 28.064 29.460 -0.395 0.000 1.126 32 W HN 0.349 nan 8.180 nan 0.000 0.535 33 Y N -0.213 120.072 120.300 -0.025 0.000 2.457 33 Y HA 0.128 4.678 4.550 -0.001 0.000 0.263 33 Y C 1.417 177.220 175.900 -0.163 0.000 1.164 33 Y CA -0.368 57.575 58.100 -0.262 0.000 1.274 33 Y CB -0.325 37.631 38.460 -0.841 0.000 1.097 33 Y HN -0.255 nan 8.280 nan 0.000 0.523 34 M N 0.282 119.916 119.600 0.058 0.000 2.242 34 M HA 0.490 4.970 4.480 -0.001 0.000 0.344 34 M C -0.604 175.799 176.300 0.172 0.000 1.140 34 M CA 0.255 55.610 55.300 0.091 0.000 1.160 34 M CB 1.151 33.758 32.600 0.013 0.000 1.491 34 M HN -0.039 nan 8.290 nan 0.000 0.459 35 R N 1.091 121.673 120.500 0.138 0.000 2.774 35 R HA 0.872 5.212 4.340 -0.001 0.000 0.272 35 R C -0.718 175.625 176.300 0.071 0.000 1.000 35 R CA -0.417 55.727 56.100 0.074 0.000 0.906 35 R CB 2.406 32.722 30.300 0.027 0.000 1.227 35 R HN 1.155 nan 8.270 nan 0.000 0.468 36 G N -0.005 108.788 108.800 -0.011 0.000 2.371 36 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.663 36 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.663 36 G C 0.066 174.941 174.900 -0.041 0.000 1.311 36 G CA -0.842 44.239 45.100 -0.032 0.000 0.985 36 G HN 0.719 nan 8.290 nan 0.000 0.566 37 H N 0.016 119.158 119.070 0.119 0.000 2.489 37 H HA -0.058 4.498 4.556 -0.001 0.000 0.293 37 H C 2.048 177.494 175.328 0.197 0.000 1.066 37 H CA 1.677 57.811 56.048 0.143 0.000 1.305 37 H CB 0.200 30.030 29.762 0.113 0.000 1.386 37 H HN 0.439 nan 8.280 nan 0.000 0.551 38 N N 0.269 119.143 118.700 0.289 0.000 2.276 38 N HA 0.010 4.750 4.740 -0.001 0.000 0.212 38 N C 1.117 176.733 175.510 0.176 0.000 1.127 38 N CA -0.284 52.926 53.050 0.268 0.000 0.834 38 N CB -0.021 38.675 38.487 0.347 0.000 1.014 38 N HN 0.139 nan 8.380 nan 0.000 0.491 39 F N 0.427 120.361 119.950 -0.027 0.000 2.126 39 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 39 F C 1.217 176.901 175.800 -0.193 0.000 1.096 39 F CA 1.636 59.514 58.000 -0.202 0.000 1.255 39 F CB -0.079 38.664 39.000 -0.429 0.000 0.997 39 F HN 0.026 nan 8.300 nan 0.000 0.479 40 F N -0.493 119.530 119.950 0.122 0.000 2.234 40 F HA -0.101 4.426 4.527 -0.001 0.000 0.296 40 F C 2.828 178.596 175.800 -0.054 0.000 1.089 40 F CA 1.521 59.535 58.000 0.023 0.000 1.343 40 F CB -1.056 38.031 39.000 0.146 0.000 1.040 40 F HN 0.038 nan 8.300 nan 0.000 0.498 41 T N -0.508 114.152 114.554 0.176 0.000 2.851 41 T HA -0.090 4.259 4.350 -0.001 0.000 0.262 41 T C 1.841 176.543 174.700 0.003 0.000 1.043 41 T CA 1.158 63.313 62.100 0.093 0.000 1.140 41 T CB -0.265 68.668 68.868 0.107 0.000 0.872 41 T HN 0.044 nan 8.240 nan 0.000 0.446 42 L N 1.206 122.397 121.223 -0.053 0.000 2.240 42 L HA 0.354 4.694 4.340 -0.001 0.000 0.211 42 L C 2.836 179.636 176.870 -0.117 0.000 1.106 42 L CA 1.291 56.074 54.840 -0.096 0.000 0.793 42 L CB -1.032 40.943 42.059 -0.141 0.000 0.927 42 L HN 0.440 nan 8.230 nan 0.000 0.446 43 G N -0.769 107.876 108.800 -0.258 0.000 2.459 43 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 43 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 43 G C 1.527 176.463 174.900 0.060 0.000 1.183 43 G CA 0.668 45.604 45.100 -0.273 0.000 0.776 43 G HN 0.400 nan 8.290 nan 0.000 0.552 44 E N -0.069 120.141 120.200 0.018 0.000 2.085 44 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 44 E C 2.542 179.161 176.600 0.032 0.000 0.994 44 E CA 0.843 57.271 56.400 0.047 0.000 0.801 44 E CB 0.024 29.755 29.700 0.051 0.000 0.743 44 E HN 0.100 nan 8.360 nan 0.000 0.453 45 K N -0.012 120.405 120.400 0.029 0.000 2.155 45 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 45 K C 1.889 178.519 176.600 0.049 0.000 1.052 45 K CA 0.757 57.081 56.287 0.061 0.000 0.948 45 K CB 0.009 32.563 32.500 0.090 0.000 0.728 45 K HN 0.176 nan 8.250 nan 0.000 0.448 46 M N 0.889 120.492 119.600 0.005 0.000 2.254 46 M HA -0.103 4.376 4.480 -0.001 0.000 0.265 46 M C 1.180 177.397 176.300 -0.139 0.000 1.066 46 M CA 1.233 56.486 55.300 -0.078 0.000 1.123 46 M CB -0.775 31.805 32.600 -0.033 0.000 1.388 46 M HN -0.014 nan 8.290 nan 0.000 0.425 47 D N 1.125 121.445 120.400 -0.133 0.000 2.104 47 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 47 D C 1.532 177.807 176.300 -0.041 0.000 0.994 47 D CA 1.295 55.204 54.000 -0.151 0.000 0.830 47 D CB -0.206 40.534 40.800 -0.100 0.000 0.959 47 D HN 0.293 nan 8.370 nan 0.000 0.452 48 D N -0.003 120.391 120.400 -0.011 0.000 2.144 48 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 48 D C 2.190 178.493 176.300 0.006 0.000 0.984 48 D CA 0.314 54.323 54.000 0.015 0.000 0.834 48 D CB -0.301 40.529 40.800 0.050 0.000 0.955 48 D HN 0.137 nan 8.370 nan 0.000 0.465 49 L N -0.213 121.000 121.223 -0.016 0.000 2.141 49 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 49 L C 2.217 179.051 176.870 -0.060 0.000 1.094 49 L CA 1.078 55.903 54.840 -0.025 0.000 0.763 49 L CB -0.496 41.464 42.059 -0.164 0.000 0.908 49 L HN 0.055 nan 8.230 nan 0.000 0.437 50 Y N -0.642 119.501 120.300 -0.262 0.000 2.114 50 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 50 Y C 2.651 178.415 175.900 -0.228 0.000 1.143 50 Y CA 1.999 59.886 58.100 -0.355 0.000 1.135 50 Y CB -0.200 37.956 38.460 -0.508 0.000 0.980 50 Y HN 0.130 nan 8.280 nan 0.000 0.499 51 S N 0.044 115.688 115.700 -0.092 0.000 2.368 51 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 51 S C 1.918 176.405 174.600 -0.187 0.000 1.030 51 S CA 1.453 59.581 58.200 -0.118 0.000 0.999 51 S CB -0.412 62.777 63.200 -0.019 0.000 0.844 51 S HN 0.590 nan 8.310 nan 0.000 0.459 52 E N 0.139 120.235 120.200 -0.174 0.000 2.051 52 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 52 E C 1.502 177.814 176.600 -0.481 0.000 0.991 52 E CA 1.148 57.379 56.400 -0.282 0.000 0.799 52 E CB -0.136 29.407 29.700 -0.263 0.000 0.748 52 E HN 0.538 nan 8.360 nan 0.000 0.449 53 F N -0.120 119.641 119.950 -0.316 0.000 2.456 53 F HA 0.079 4.605 4.527 -0.001 0.000 0.298 53 F C 2.262 177.839 175.800 -0.371 0.000 1.104 53 F CA 0.915 58.707 58.000 -0.347 0.000 1.435 53 F CB -0.248 38.505 39.000 -0.412 0.000 1.078 53 F HN 0.120 nan 8.300 nan 0.000 0.546 54 G N -0.463 108.137 108.800 -0.332 0.000 2.421 54 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 54 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 54 G C 1.528 176.301 174.900 -0.212 0.000 1.143 54 G CA 0.437 45.343 45.100 -0.323 0.000 0.784 54 G HN 0.313 nan 8.290 nan 0.000 0.541 55 E N 0.128 120.198 120.200 -0.217 0.000 2.051 55 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 55 E C 2.609 179.105 176.600 -0.173 0.000 0.991 55 E CA 0.855 57.158 56.400 -0.162 0.000 0.799 55 E CB -0.117 29.493 29.700 -0.151 0.000 0.748 55 E HN 0.458 nan 8.360 nan 0.000 0.449 56 Q N -0.062 119.538 119.800 -0.333 0.000 2.096 56 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 56 Q C 2.242 178.134 176.000 -0.179 0.000 0.982 56 Q CA 1.124 56.620 55.803 -0.513 0.000 0.850 56 Q CB -0.127 28.119 28.738 -0.820 0.000 0.901 56 Q HN 0.323 nan 8.270 nan 0.000 0.422 57 M N 0.731 120.256 119.600 -0.125 0.000 2.077 57 M HA -0.192 4.288 4.480 -0.001 0.000 0.261 57 M C 1.191 177.479 176.300 -0.021 0.000 1.070 57 M CA 1.817 57.082 55.300 -0.059 0.000 1.125 57 M CB -0.500 32.038 32.600 -0.104 0.000 1.339 57 M HN 0.058 nan 8.290 nan 0.000 0.409 58 D N 0.190 120.570 120.400 -0.033 0.000 2.158 58 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 58 D C 1.775 178.096 176.300 0.036 0.000 0.995 58 D CA 1.545 55.545 54.000 0.000 0.000 0.846 58 D CB 0.104 40.898 40.800 -0.011 0.000 0.941 58 D HN 0.498 nan 8.370 nan 0.000 0.456 59 E N -0.912 119.330 120.200 0.071 0.000 2.112 59 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 59 E C 2.222 178.901 176.600 0.131 0.000 0.979 59 E CA 0.307 56.780 56.400 0.122 0.000 0.814 59 E CB 0.192 30.027 29.700 0.225 0.000 0.762 59 E HN 0.073 nan 8.360 nan 0.000 0.460 60 V N 1.351 121.366 119.914 0.169 0.000 2.255 60 V HA -0.340 3.779 4.120 -0.001 0.000 0.247 60 V C 2.305 178.438 176.094 0.064 0.000 1.051 60 V CA 2.090 64.470 62.300 0.133 0.000 1.018 60 V CB -0.789 31.123 31.823 0.149 0.000 0.641 60 V HN 0.376 nan 8.190 nan 0.000 0.445 61 A N -0.742 122.107 122.820 0.048 0.000 1.902 61 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 61 A C 2.169 179.768 177.584 0.026 0.000 1.181 61 A CA 2.017 54.073 52.037 0.030 0.000 0.623 61 A CB -0.497 18.524 19.000 0.036 0.000 0.818 61 A HN 0.654 nan 8.150 nan 0.000 0.443 62 E N -1.167 119.051 120.200 0.031 0.000 2.107 62 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 62 E C 2.306 178.915 176.600 0.016 0.000 0.982 62 E CA 0.922 57.336 56.400 0.022 0.000 0.809 62 E CB -0.093 29.621 29.700 0.024 0.000 0.756 62 E HN 0.399 nan 8.360 nan 0.000 0.459 63 R N 1.252 121.763 120.500 0.019 0.000 2.073 63 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 63 R C 2.157 178.459 176.300 0.004 0.000 1.134 63 R CA 0.968 57.072 56.100 0.006 0.000 0.952 63 R CB -0.871 29.429 30.300 -0.000 0.000 0.850 63 R HN 0.164 nan 8.270 nan 0.000 0.433 64 L N -0.071 121.157 121.223 0.008 0.000 2.081 64 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 64 L C 1.793 178.658 176.870 -0.009 0.000 1.080 64 L CA 1.659 56.497 54.840 -0.005 0.000 0.754 64 L CB -0.671 41.376 42.059 -0.020 0.000 0.893 64 L HN 0.241 nan 8.230 nan 0.000 0.433 65 L N -0.597 120.624 121.223 -0.003 0.000 2.156 65 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 65 L C 2.560 179.429 176.870 -0.002 0.000 1.095 65 L CA 1.802 56.641 54.840 -0.002 0.000 0.770 65 L CB -1.546 40.517 42.059 0.006 0.000 0.914 65 L HN 0.362 nan 8.230 nan 0.000 0.439 66 A N -0.343 122.476 122.820 -0.001 0.000 2.066 66 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 66 A C 1.869 179.450 177.584 -0.006 0.000 1.157 66 A CA 1.183 53.218 52.037 -0.003 0.000 0.670 66 A CB -0.632 18.365 19.000 -0.005 0.000 0.804 66 A HN 0.517 nan 8.150 nan 0.000 0.453 67 I N -5.046 115.520 120.570 -0.007 0.000 3.855 67 I HA 0.518 4.687 4.170 -0.001 0.000 0.327 67 I C 0.976 177.089 176.117 -0.006 0.000 1.359 67 I CA 0.516 61.811 61.300 -0.007 0.000 1.142 67 I CB -0.090 37.905 38.000 -0.008 0.000 1.041 67 I HN 0.277 nan 8.210 nan 0.000 0.403 68 G N 0.803 109.599 108.800 -0.006 0.000 2.159 68 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.227 68 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.227 68 G C 0.419 175.314 174.900 -0.008 0.000 0.986 68 G CA -0.286 44.811 45.100 -0.005 0.000 0.651 68 G HN 0.823 nan 8.290 nan 0.000 0.523 69 G N -0.699 108.093 108.800 -0.014 0.000 2.557 69 G HA2 0.644 4.604 3.960 -0.001 0.000 0.302 69 G HA3 0.644 4.604 3.960 -0.001 0.000 0.302 69 G C -0.235 174.647 174.900 -0.030 0.000 1.311 69 G CA 0.323 45.406 45.100 -0.027 0.000 1.030 69 G HN 0.935 nan 8.290 nan 0.000 0.509 70 S N 1.804 117.472 115.700 -0.053 0.000 2.789 70 S HA 0.463 4.932 4.470 -0.001 0.000 0.286 70 S C -2.715 171.827 174.600 -0.095 0.000 1.153 70 S CA -0.661 57.514 58.200 -0.043 0.000 1.084 70 S CB 2.105 65.294 63.200 -0.019 0.000 1.036 70 S HN 0.566 nan 8.310 nan 0.000 0.484 71 P HA 0.282 nan 4.420 nan 0.000 0.280 71 P C -0.488 176.845 177.300 0.053 0.000 1.244 71 P CA -0.460 62.598 63.100 -0.070 0.000 0.784 71 P CB 0.308 32.021 31.700 0.022 0.000 0.913 72 F N 1.316 121.348 119.950 0.136 0.000 2.629 72 F HA -0.000 4.526 4.527 -0.001 0.000 0.369 72 F C 1.655 177.580 175.800 0.207 0.000 1.125 72 F CA 0.476 58.558 58.000 0.137 0.000 1.330 72 F CB 0.173 39.310 39.000 0.229 0.000 1.071 72 F HN 0.390 nan 8.300 nan 0.000 0.595 73 S N -0.277 115.500 115.700 0.128 0.000 3.041 73 S HA 0.238 4.707 4.470 -0.001 0.000 0.250 73 S C -0.468 174.004 174.600 -0.212 0.000 0.898 73 S CA -0.034 58.205 58.200 0.064 0.000 1.100 73 S CB -0.014 63.247 63.200 0.102 0.000 1.149 73 S HN 0.787 nan 8.310 nan 0.000 0.540 74 T N -1.422 112.706 114.554 -0.711 0.000 2.868 74 T HA 0.635 4.985 4.350 -0.001 0.000 0.306 74 T C 0.449 174.551 174.700 -0.997 0.000 1.224 74 T CA -0.819 60.934 62.100 -0.578 0.000 1.012 74 T CB 0.780 69.454 68.868 -0.324 0.000 1.221 74 T HN -0.058 nan 8.240 nan 0.000 0.499 75 L N 0.508 121.471 121.223 -0.433 0.000 2.191 75 L HA 0.149 4.488 4.340 -0.001 0.000 0.212 75 L C 2.536 179.289 176.870 -0.195 0.000 1.103 75 L CA 1.502 56.226 54.840 -0.194 0.000 0.769 75 L CB -0.888 41.179 42.059 0.014 0.000 0.908 75 L HN 0.708 nan 8.230 nan 0.000 0.438 76 K N 0.237 120.498 120.400 -0.231 0.000 2.007 76 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 76 K C 2.007 178.463 176.600 -0.240 0.000 1.047 76 K CA 1.332 57.515 56.287 -0.175 0.000 0.937 76 K CB -0.123 32.292 32.500 -0.143 0.000 0.718 76 K HN 0.321 nan 8.250 nan 0.000 0.438 77 E N -0.546 119.436 120.200 -0.363 0.000 2.070 77 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 77 E C 1.994 178.360 176.600 -0.390 0.000 1.004 77 E CA 1.746 57.859 56.400 -0.479 0.000 0.805 77 E CB -0.314 29.093 29.700 -0.488 0.000 0.744 77 E HN 0.354 nan 8.360 nan 0.000 0.451 78 F N 0.761 120.604 119.950 -0.179 0.000 2.134 78 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 78 F C 2.379 178.089 175.800 -0.149 0.000 1.097 78 F CA 0.302 58.224 58.000 -0.131 0.000 1.264 78 F CB -0.204 38.775 39.000 -0.035 0.000 1.001 78 F HN 0.002 nan 8.300 nan 0.000 0.479 79 L N 0.140 121.383 121.223 0.034 0.000 2.141 79 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 79 L C 2.185 179.016 176.870 -0.066 0.000 1.094 79 L CA 1.473 56.306 54.840 -0.011 0.000 0.763 79 L CB -0.593 41.460 42.059 -0.010 0.000 0.908 79 L HN 0.251 nan 8.230 nan 0.000 0.437 80 E N -0.151 119.975 120.200 -0.124 0.000 2.204 80 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 80 E C 1.326 177.839 176.600 -0.146 0.000 0.989 80 E CA 1.116 57.433 56.400 -0.139 0.000 0.824 80 E CB 0.089 29.676 29.700 -0.187 0.000 0.756 80 E HN 0.540 nan 8.360 nan 0.000 0.477 81 N N -0.413 118.168 118.700 -0.199 0.000 2.397 81 N HA 0.120 4.860 4.740 -0.001 0.000 0.190 81 N C -0.199 175.158 175.510 -0.255 0.000 1.099 81 N CA 0.159 53.090 53.050 -0.199 0.000 0.876 81 N CB 0.675 38.969 38.487 -0.321 0.000 1.143 81 N HN -0.014 nan 8.380 nan 0.000 0.468 82 A N 0.364 123.064 122.820 -0.201 0.000 2.445 82 A HA 0.312 4.631 4.320 -0.001 0.000 0.242 82 A C 1.076 178.599 177.584 -0.101 0.000 1.075 82 A CA 0.040 51.940 52.037 -0.229 0.000 0.777 82 A CB 0.217 19.156 19.000 -0.103 0.000 1.013 82 A HN 0.325 nan 8.150 nan 0.000 0.493 83 S N 0.627 116.319 115.700 -0.014 0.000 2.502 83 S HA 0.124 4.593 4.470 -0.001 0.000 0.215 83 S C 0.393 174.998 174.600 0.009 0.000 1.009 83 S CA 0.199 58.445 58.200 0.076 0.000 0.908 83 S CB -0.377 62.940 63.200 0.194 0.000 0.801 83 S HN 0.469 nan 8.310 nan 0.000 0.505 84 V N 3.094 122.990 119.914 -0.030 0.000 2.599 84 V HA 0.154 4.274 4.120 -0.001 0.000 0.300 84 V C 0.207 176.272 176.094 -0.049 0.000 1.034 84 V CA 0.244 62.498 62.300 -0.076 0.000 1.115 84 V CB 0.341 32.094 31.823 -0.117 0.000 0.934 84 V HN 0.450 nan 8.190 nan 0.000 0.485 85 E N 3.684 123.854 120.200 -0.050 0.000 2.231 85 E HA 0.518 4.867 4.350 -0.001 0.000 0.277 85 E C -0.435 176.153 176.600 -0.020 0.000 0.999 85 E CA -0.541 55.842 56.400 -0.029 0.000 0.827 85 E CB 1.374 31.057 29.700 -0.027 0.000 1.101 85 E HN 0.866 nan 8.360 nan 0.000 0.393 86 E N 0.771 120.970 120.200 -0.003 0.000 2.299 86 E HA 0.821 5.171 4.350 -0.001 0.000 0.265 86 E C -1.379 175.228 176.600 0.012 0.000 0.911 86 E CA -1.389 55.019 56.400 0.013 0.000 0.789 86 E CB 1.938 31.657 29.700 0.032 0.000 1.246 86 E HN 0.382 nan 8.360 nan 0.000 0.427 87 A N 1.986 124.817 122.820 0.019 0.000 2.520 87 A HA 0.609 4.929 4.320 -0.001 0.000 0.298 87 A C -2.639 174.960 177.584 0.025 0.000 1.051 87 A CA -1.458 50.585 52.037 0.010 0.000 0.690 87 A CB 1.020 20.012 19.000 -0.013 0.000 1.281 87 A HN 0.614 nan 8.150 nan 0.000 0.402 88 P HA 0.138 nan 4.420 nan 0.000 0.272 88 P C -1.083 176.218 177.300 0.002 0.000 1.223 88 P CA 0.126 63.251 63.100 0.041 0.000 0.784 88 P CB 0.346 32.065 31.700 0.031 0.000 0.923 89 Y N 1.734 121.928 120.300 -0.176 0.000 2.393 89 Y HA 0.165 4.714 4.550 -0.001 0.000 0.338 89 Y C 1.507 177.250 175.900 -0.261 0.000 1.029 89 Y CA 1.119 59.013 58.100 -0.344 0.000 1.239 89 Y CB 0.728 38.658 38.460 -0.884 0.000 1.170 89 Y HN 0.551 nan 8.280 nan 0.000 0.515 90 T N 1.361 115.660 114.554 -0.424 0.000 3.425 90 T HA 0.160 4.509 4.350 -0.001 0.000 0.225 90 T C 0.128 174.642 174.700 -0.310 0.000 0.992 90 T CA -0.311 61.641 62.100 -0.246 0.000 1.174 90 T CB -0.310 68.465 68.868 -0.154 0.000 1.240 90 T HN 0.450 nan 8.240 nan 0.000 0.350 91 K N 4.253 124.441 120.400 -0.354 0.000 2.218 91 K HA 0.495 4.814 4.320 -0.001 0.000 0.276 91 K C -2.536 173.803 176.600 -0.435 0.000 1.022 91 K CA -1.607 54.511 56.287 -0.281 0.000 0.946 91 K CB 0.386 32.774 32.500 -0.187 0.000 1.000 91 K HN 0.130 nan 8.250 nan 0.000 0.468 92 P HA 0.052 nan 4.420 nan 0.000 0.270 92 P C -1.311 175.951 177.300 -0.063 0.000 1.223 92 P CA -0.145 62.908 63.100 -0.077 0.000 0.785 92 P CB 0.514 32.241 31.700 0.046 0.000 0.923 93 K N 0.189 120.650 120.400 0.101 0.000 2.513 93 K HA 0.339 4.659 4.320 -0.001 0.000 0.251 93 K C -0.012 176.673 176.600 0.141 0.000 0.939 93 K CA -0.667 55.677 56.287 0.096 0.000 0.793 93 K CB 2.049 34.618 32.500 0.114 0.000 1.241 93 K HN 0.344 nan 8.250 nan 0.000 0.431 94 T N 0.944 115.557 114.554 0.099 0.000 2.734 94 T HA -0.017 4.333 4.350 -0.001 0.000 0.314 94 T C 1.417 176.194 174.700 0.128 0.000 1.057 94 T CA 0.006 62.170 62.100 0.106 0.000 1.047 94 T CB 0.420 69.339 68.868 0.085 0.000 0.991 94 T HN 0.633 nan 8.240 nan 0.000 0.540 95 M N 1.813 121.500 119.600 0.145 0.000 2.117 95 M HA -0.030 4.449 4.480 -0.001 0.000 0.262 95 M C 1.616 178.036 176.300 0.200 0.000 1.065 95 M CA 2.054 57.458 55.300 0.174 0.000 1.114 95 M CB -0.775 31.963 32.600 0.230 0.000 1.361 95 M HN 0.710 nan 8.290 nan 0.000 0.408 96 D N -0.296 120.221 120.400 0.196 0.000 2.149 96 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 96 D C 1.995 178.377 176.300 0.135 0.000 0.990 96 D CA 1.413 55.526 54.000 0.189 0.000 0.839 96 D CB -0.215 40.656 40.800 0.118 0.000 0.948 96 D HN 0.573 nan 8.370 nan 0.000 0.460 97 Q N -0.510 119.351 119.800 0.102 0.000 2.230 97 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 97 Q C 2.181 178.220 176.000 0.066 0.000 0.963 97 Q CA 0.449 56.295 55.803 0.071 0.000 0.866 97 Q CB 0.139 28.910 28.738 0.055 0.000 0.931 97 Q HN 0.346 nan 8.270 nan 0.000 0.452 98 L N -0.389 120.883 121.223 0.082 0.000 2.044 98 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 98 L C 2.343 179.219 176.870 0.010 0.000 1.075 98 L CA 0.599 55.474 54.840 0.058 0.000 0.747 98 L CB -0.382 41.719 42.059 0.070 0.000 0.903 98 L HN 0.309 nan 8.230 nan 0.000 0.435 99 M N -0.198 119.420 119.600 0.030 0.000 2.108 99 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 99 M C 2.109 178.418 176.300 0.015 0.000 1.066 99 M CA 1.696 56.999 55.300 0.004 0.000 1.107 99 M CB -1.121 31.567 32.600 0.146 0.000 1.356 99 M HN 0.211 nan 8.290 nan 0.000 0.406 100 E N 0.385 120.618 120.200 0.054 0.000 2.070 100 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 100 E C 1.661 178.256 176.600 -0.008 0.000 1.004 100 E CA 1.950 58.370 56.400 0.035 0.000 0.805 100 E CB -0.146 29.578 29.700 0.039 0.000 0.744 100 E HN 0.486 nan 8.360 nan 0.000 0.451 101 D N -0.387 120.003 120.400 -0.017 0.000 2.178 101 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 101 D C 1.811 178.062 176.300 -0.083 0.000 0.980 101 D CA 0.564 54.539 54.000 -0.041 0.000 0.842 101 D CB 0.010 40.798 40.800 -0.020 0.000 0.948 101 D HN 0.094 nan 8.370 nan 0.000 0.472 102 L N -0.036 121.126 121.223 -0.101 0.000 2.005 102 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 102 L C 2.230 178.987 176.870 -0.187 0.000 1.072 102 L CA 1.055 55.798 54.840 -0.161 0.000 0.744 102 L CB -0.506 41.378 42.059 -0.292 0.000 0.895 102 L HN 0.062 nan 8.230 nan 0.000 0.433 103 V N 0.205 120.044 119.914 -0.126 0.000 2.343 103 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 103 V C 2.718 178.763 176.094 -0.081 0.000 1.051 103 V CA 1.809 64.073 62.300 -0.059 0.000 1.036 103 V CB -1.252 30.588 31.823 0.029 0.000 0.654 103 V HN 0.634 nan 8.190 nan 0.000 0.451 104 G N -0.685 108.064 108.800 -0.086 0.000 2.442 104 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 104 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 104 G C 1.675 176.477 174.900 -0.164 0.000 1.141 104 G CA 1.584 46.627 45.100 -0.095 0.000 0.763 104 G HN 0.486 nan 8.290 nan 0.000 0.554 105 T N 1.051 115.455 114.554 -0.250 0.000 2.942 105 T HA 0.109 4.459 4.350 -0.001 0.000 0.265 105 T C 2.388 176.754 174.700 -0.558 0.000 1.062 105 T CA 0.272 62.118 62.100 -0.423 0.000 1.139 105 T CB -0.068 68.474 68.868 -0.544 0.000 0.883 105 T HN 0.127 nan 8.240 nan 0.000 0.468 106 L N 0.716 121.668 121.223 -0.453 0.000 2.131 106 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 106 L C 2.572 179.324 176.870 -0.197 0.000 1.092 106 L CA 1.429 56.070 54.840 -0.332 0.000 0.759 106 L CB -0.423 41.556 42.059 -0.133 0.000 0.903 106 L HN 0.338 nan 8.230 nan 0.000 0.435 107 E N -0.161 119.953 120.200 -0.144 0.000 2.158 107 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 107 E C 2.172 178.711 176.600 -0.103 0.000 0.982 107 E CA 0.538 56.891 56.400 -0.078 0.000 0.823 107 E CB 0.074 29.749 29.700 -0.042 0.000 0.766 107 E HN 0.397 nan 8.360 nan 0.000 0.468 108 L N 0.663 121.792 121.223 -0.157 0.000 2.072 108 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 108 L C 1.957 178.726 176.870 -0.168 0.000 1.079 108 L CA 1.070 55.827 54.840 -0.139 0.000 0.752 108 L CB 0.046 42.015 42.059 -0.150 0.000 0.906 108 L HN 0.109 nan 8.230 nan 0.000 0.436 109 L N -0.473 120.578 121.223 -0.287 0.000 2.156 109 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 109 L C 2.770 179.397 176.870 -0.405 0.000 1.095 109 L CA 1.001 55.590 54.840 -0.418 0.000 0.770 109 L CB -0.653 41.047 42.059 -0.599 0.000 0.914 109 L HN 0.297 nan 8.230 nan 0.000 0.439 110 R N 0.726 121.103 120.500 -0.204 0.000 2.070 110 R HA -0.189 4.151 4.340 -0.001 0.000 0.232 110 R C 1.832 178.154 176.300 0.037 0.000 1.138 110 R CA 2.200 58.278 56.100 -0.038 0.000 0.936 110 R CB -0.273 30.038 30.300 0.019 0.000 0.839 110 R HN 0.245 nan 8.270 nan 0.000 0.429 111 D N 0.455 120.863 120.400 0.014 0.000 2.158 111 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 111 D C 1.788 178.141 176.300 0.088 0.000 0.995 111 D CA 1.487 55.512 54.000 0.043 0.000 0.846 111 D CB -0.188 40.622 40.800 0.017 0.000 0.941 111 D HN 0.487 nan 8.370 nan 0.000 0.456 112 E N -0.807 119.453 120.200 0.100 0.000 2.112 112 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 112 E C 1.886 178.777 176.600 0.484 0.000 0.979 112 E CA 0.352 56.892 56.400 0.233 0.000 0.814 112 E CB -0.034 29.774 29.700 0.179 0.000 0.762 112 E HN 0.321 nan 8.360 nan 0.000 0.460 113 Y N 1.395 121.857 120.300 0.270 0.000 2.274 113 Y HA -0.130 4.419 4.550 -0.001 0.000 0.290 113 Y C 2.172 178.122 175.900 0.084 0.000 1.145 113 Y CA 0.535 58.796 58.100 0.268 0.000 1.203 113 Y CB -0.302 38.310 38.460 0.252 0.000 0.984 113 Y HN -0.107 nan 8.280 nan 0.000 0.533 114 K N 0.621 121.152 120.400 0.219 0.000 2.032 114 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 114 K C 1.915 178.525 176.600 0.016 0.000 1.048 114 K CA 1.442 57.784 56.287 0.092 0.000 0.927 114 K CB -0.410 32.134 32.500 0.074 0.000 0.712 114 K HN 0.515 nan 8.250 nan 0.000 0.441 115 Q N -0.957 118.860 119.800 0.029 0.000 2.119 115 Q HA -0.084 4.256 4.340 -0.001 0.000 0.201 115 Q C 2.118 177.963 176.000 -0.258 0.000 0.972 115 Q CA 1.374 57.148 55.803 -0.047 0.000 0.847 115 Q CB -0.241 28.519 28.738 0.038 0.000 0.903 115 Q HN 0.411 nan 8.270 nan 0.000 0.433 116 G N 0.762 109.233 108.800 -0.548 0.000 2.422 116 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 116 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 116 G C 1.377 175.933 174.900 -0.573 0.000 1.140 116 G CA 0.403 44.753 45.100 -1.250 0.000 0.775 116 G HN 0.182 nan 8.290 nan 0.000 0.545 117 I N 0.410 120.799 120.570 -0.300 0.000 2.133 117 I HA -0.120 4.050 4.170 -0.001 0.000 0.238 117 I C 2.748 178.770 176.117 -0.157 0.000 1.074 117 I CA 1.146 62.338 61.300 -0.181 0.000 1.342 117 I CB -0.237 37.711 38.000 -0.086 0.000 1.053 117 I HN 0.169 nan 8.210 nan 0.000 0.404 118 E N 0.389 120.512 120.200 -0.128 0.000 2.114 118 E HA -0.302 4.047 4.350 -0.001 0.000 0.199 118 E C 2.121 178.652 176.600 -0.114 0.000 1.008 118 E CA 1.593 57.933 56.400 -0.099 0.000 0.810 118 E CB -0.326 29.328 29.700 -0.075 0.000 0.739 118 E HN 0.328 nan 8.360 nan 0.000 0.456 119 L N 0.672 121.795 121.223 -0.167 0.000 2.109 119 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 119 L C 2.229 179.018 176.870 -0.135 0.000 1.086 119 L CA 1.776 56.527 54.840 -0.148 0.000 0.760 119 L CB -0.451 41.488 42.059 -0.200 0.000 0.910 119 L HN -0.049 nan 8.230 nan 0.000 0.437 120 T N -0.931 113.517 114.554 -0.178 0.000 2.904 120 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 120 T C 1.418 176.060 174.700 -0.097 0.000 1.059 120 T CA 1.344 63.363 62.100 -0.135 0.000 1.137 120 T CB -0.234 68.533 68.868 -0.168 0.000 0.879 120 T HN 0.460 nan 8.240 nan 0.000 0.467 121 D N 1.247 121.589 120.400 -0.095 0.000 2.097 121 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 121 D C 2.167 178.433 176.300 -0.056 0.000 0.989 121 D CA 1.038 54.996 54.000 -0.070 0.000 0.827 121 D CB 0.103 40.864 40.800 -0.064 0.000 0.966 121 D HN 0.194 nan 8.370 nan 0.000 0.456 122 K N 0.415 120.782 120.400 -0.056 0.000 2.148 122 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 122 K C 1.954 178.532 176.600 -0.037 0.000 1.050 122 K CA 0.803 57.065 56.287 -0.041 0.000 0.942 122 K CB -0.322 32.156 32.500 -0.038 0.000 0.724 122 K HN 0.375 nan 8.250 nan 0.000 0.446 123 E N 0.241 120.416 120.200 -0.042 0.000 2.482 123 E HA -0.011 4.338 4.350 -0.001 0.000 0.196 123 E C 0.442 177.023 176.600 -0.032 0.000 1.047 123 E CA 0.243 56.623 56.400 -0.033 0.000 0.869 123 E CB -0.067 29.613 29.700 -0.033 0.000 0.836 123 E HN 0.517 nan 8.360 nan 0.000 0.520 124 G N 2.619 111.397 108.800 -0.038 0.000 2.198 124 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 124 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 124 G C -0.114 174.764 174.900 -0.038 0.000 1.025 124 G CA 0.491 45.570 45.100 -0.035 0.000 0.769 124 G HN 0.294 nan 8.290 nan 0.000 0.507 125 D N 0.537 120.910 120.400 -0.046 0.000 2.468 125 D HA 0.301 4.940 4.640 -0.001 0.000 0.218 125 D C 1.239 177.504 176.300 -0.059 0.000 1.155 125 D CA -0.434 53.537 54.000 -0.048 0.000 0.924 125 D CB 0.098 40.870 40.800 -0.048 0.000 1.029 125 D HN 0.311 nan 8.370 nan 0.000 0.515 126 D N 2.310 122.678 120.400 -0.053 0.000 2.149 126 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 126 D C 1.975 178.232 176.300 -0.070 0.000 0.972 126 D CA 0.676 54.641 54.000 -0.058 0.000 0.835 126 D CB 0.624 41.396 40.800 -0.047 0.000 0.966 126 D HN 0.282 nan 8.370 nan 0.000 0.476 127 V N 1.510 121.385 119.914 -0.067 0.000 2.270 127 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 127 V C 2.617 178.647 176.094 -0.106 0.000 1.043 127 V CA 1.870 64.124 62.300 -0.077 0.000 1.014 127 V CB -0.848 30.939 31.823 -0.060 0.000 0.645 127 V HN 0.192 nan 8.190 nan 0.000 0.447 128 T N 0.280 114.776 114.554 -0.096 0.000 2.759 128 T HA -0.227 4.122 4.350 -0.001 0.000 0.269 128 T C 1.904 176.508 174.700 -0.160 0.000 1.042 128 T CA 1.731 63.760 62.100 -0.119 0.000 1.140 128 T CB -0.507 68.314 68.868 -0.078 0.000 0.864 128 T HN 0.556 nan 8.240 nan 0.000 0.455 129 N N 1.251 119.869 118.700 -0.137 0.000 2.084 129 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 129 N C 1.817 177.235 175.510 -0.153 0.000 1.030 129 N CA 1.536 54.500 53.050 -0.143 0.000 0.849 129 N CB -0.268 38.154 38.487 -0.109 0.000 1.012 129 N HN 0.431 nan 8.380 nan 0.000 0.423 130 D N 0.691 121.007 120.400 -0.140 0.000 2.117 130 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 130 D C 2.089 178.258 176.300 -0.218 0.000 0.987 130 D CA 0.741 54.657 54.000 -0.140 0.000 0.829 130 D CB -0.088 40.648 40.800 -0.108 0.000 0.961 130 D HN 0.353 nan 8.370 nan 0.000 0.460 131 M N -0.095 119.330 119.600 -0.291 0.000 2.108 131 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 131 M C 2.022 177.845 176.300 -0.795 0.000 1.066 131 M CA 1.072 56.062 55.300 -0.516 0.000 1.107 131 M CB -0.009 32.311 32.600 -0.466 0.000 1.356 131 M HN 0.057 nan 8.290 nan 0.000 0.406 132 L N 0.371 121.273 121.223 -0.535 0.000 2.093 132 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 132 L C 2.145 178.906 176.870 -0.182 0.000 1.085 132 L CA 1.578 56.155 54.840 -0.438 0.000 0.755 132 L CB -0.823 41.059 42.059 -0.294 0.000 0.904 132 L HN 0.331 nan 8.230 nan 0.000 0.435 133 I N -0.980 119.505 120.570 -0.143 0.000 2.202 133 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 133 I C 2.537 178.657 176.117 0.005 0.000 1.091 133 I CA 1.156 62.435 61.300 -0.035 0.000 1.368 133 I CB -0.392 37.579 38.000 -0.048 0.000 1.058 133 I HN 0.211 nan 8.210 nan 0.000 0.410 134 A N 0.677 123.457 122.820 -0.067 0.000 1.908 134 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 134 A C 2.267 179.975 177.584 0.208 0.000 1.181 134 A CA 1.521 53.567 52.037 0.014 0.000 0.627 134 A CB -1.117 17.852 19.000 -0.052 0.000 0.818 134 A HN 0.421 nan 8.150 nan 0.000 0.445 135 F N -0.316 119.669 119.950 0.058 0.000 2.171 135 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 135 F C 2.489 178.448 175.800 0.265 0.000 1.090 135 F CA 1.347 59.439 58.000 0.154 0.000 1.293 135 F CB -0.058 39.060 39.000 0.198 0.000 1.013 135 F HN 0.243 nan 8.300 nan 0.000 0.486 136 K N 1.185 121.860 120.400 0.458 0.000 2.057 136 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 136 K C 2.281 179.035 176.600 0.256 0.000 1.050 136 K CA 1.070 57.587 56.287 0.383 0.000 0.935 136 K CB -0.288 32.387 32.500 0.292 0.000 0.715 136 K HN 0.138 nan 8.250 nan 0.000 0.439 137 A N 0.768 123.702 122.820 0.190 0.000 1.927 137 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 137 A C 2.209 179.877 177.584 0.139 0.000 1.185 137 A CA 2.480 54.597 52.037 0.133 0.000 0.639 137 A CB -1.048 18.008 19.000 0.093 0.000 0.820 137 A HN 0.480 nan 8.150 nan 0.000 0.451 138 S N -0.971 114.832 115.700 0.173 0.000 2.406 138 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 138 S C 1.871 176.612 174.600 0.234 0.000 1.020 138 S CA 1.108 59.390 58.200 0.136 0.000 0.965 138 S CB -0.510 62.764 63.200 0.123 0.000 0.798 138 S HN 0.490 nan 8.310 nan 0.000 0.488 139 I N 1.525 122.295 120.570 0.333 0.000 2.163 139 I HA -0.155 4.015 4.170 -0.001 0.000 0.240 139 I C 2.160 178.454 176.117 0.295 0.000 1.081 139 I CA 1.334 62.867 61.300 0.388 0.000 1.353 139 I CB -0.504 37.682 38.000 0.311 0.000 1.054 139 I HN 0.231 nan 8.210 nan 0.000 0.407 140 D N 1.110 121.641 120.400 0.220 0.000 2.133 140 D HA -0.256 4.384 4.640 -0.001 0.000 0.192 140 D C 2.036 178.471 176.300 0.225 0.000 1.001 140 D CA 1.385 55.499 54.000 0.189 0.000 0.844 140 D CB -0.334 40.548 40.800 0.137 0.000 0.944 140 D HN 0.265 nan 8.370 nan 0.000 0.447 141 K N -0.123 120.388 120.400 0.185 0.000 2.009 141 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 141 K C 2.157 178.893 176.600 0.227 0.000 1.049 141 K CA 1.285 57.702 56.287 0.217 0.000 0.929 141 K CB -0.088 32.455 32.500 0.071 0.000 0.714 141 K HN 0.244 nan 8.250 nan 0.000 0.440 142 H N 0.562 119.804 119.070 0.287 0.000 2.353 142 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 142 H C 2.270 177.805 175.328 0.346 0.000 1.103 142 H CA 1.778 58.027 56.048 0.334 0.000 1.293 142 H CB -0.348 29.658 29.762 0.407 0.000 1.372 142 H HN 0.261 nan 8.280 nan 0.000 0.501 143 I N -0.327 120.478 120.570 0.392 0.000 2.226 143 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 143 I C 2.664 178.959 176.117 0.296 0.000 1.100 143 I CA 1.242 62.723 61.300 0.302 0.000 1.374 143 I CB -0.307 37.825 38.000 0.219 0.000 1.057 143 I HN 0.285 nan 8.210 nan 0.000 0.413 144 W N 1.685 123.065 121.300 0.133 0.000 2.335 144 W HA -0.253 4.406 4.660 -0.001 0.000 0.311 144 W C 2.276 178.844 176.519 0.082 0.000 1.213 144 W CA 1.629 59.026 57.345 0.087 0.000 1.274 144 W CB -0.447 29.044 29.460 0.050 0.000 1.148 144 W HN 0.009 nan 8.180 nan 0.000 0.498 145 M N -0.993 118.397 119.600 -0.350 0.000 2.123 145 M HA -0.101 4.379 4.480 -0.001 0.000 0.263 145 M C 2.185 178.230 176.300 -0.425 0.000 1.069 145 M CA 1.686 56.546 55.300 -0.734 0.000 1.133 145 M CB -0.889 31.298 32.600 -0.689 0.000 1.356 145 M HN -0.048 nan 8.290 nan 0.000 0.415 146 F N 0.488 120.412 119.950 -0.043 0.000 2.146 146 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 146 F C 2.460 178.324 175.800 0.107 0.000 1.096 146 F CA 1.168 59.186 58.000 0.030 0.000 1.275 146 F CB -0.402 38.604 39.000 0.009 0.000 1.008 146 F HN -0.047 nan 8.300 nan 0.000 0.480 147 K N 0.684 121.220 120.400 0.226 0.000 2.059 147 K HA -0.214 4.106 4.320 -0.001 0.000 0.212 147 K C 2.166 178.833 176.600 0.112 0.000 1.050 147 K CA 1.553 57.940 56.287 0.167 0.000 0.927 147 K CB -0.791 31.806 32.500 0.162 0.000 0.714 147 K HN 0.200 nan 8.250 nan 0.000 0.447 148 A N -0.359 122.473 122.820 0.020 0.000 1.972 148 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 148 A C 2.118 179.705 177.584 0.006 0.000 1.169 148 A CA 1.460 53.486 52.037 -0.017 0.000 0.635 148 A CB -0.792 18.113 19.000 -0.158 0.000 0.810 148 A HN 0.456 nan 8.150 nan 0.000 0.446 149 F N 0.565 120.452 119.950 -0.107 0.000 2.134 149 F HA -0.077 4.449 4.527 -0.001 0.000 0.299 149 F C 1.399 177.205 175.800 0.009 0.000 1.097 149 F CA 1.532 59.498 58.000 -0.057 0.000 1.264 149 F CB -0.163 38.803 39.000 -0.057 0.000 1.001 149 F HN 0.101 nan 8.300 nan 0.000 0.479 150 L N 0.585 121.863 121.223 0.093 0.000 2.675 150 L HA 0.191 4.531 4.340 -0.001 0.000 0.239 150 L C 1.620 178.468 176.870 -0.036 0.000 1.151 150 L CA 0.572 55.414 54.840 0.004 0.000 0.905 150 L CB -1.178 40.962 42.059 0.137 0.000 1.057 150 L HN 0.484 nan 8.230 nan 0.000 0.435 151 G N -0.039 108.728 108.800 -0.056 0.000 2.168 151 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 151 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 151 G C 0.339 175.248 174.900 0.015 0.000 0.997 151 G CA 0.303 45.385 45.100 -0.030 0.000 0.708 151 G HN 0.418 nan 8.290 nan 0.000 0.520 152 K N -0.447 119.979 120.400 0.044 0.000 2.313 152 K HA 0.817 5.137 4.320 -0.001 0.000 0.235 152 K C 0.322 176.979 176.600 0.095 0.000 1.035 152 K CA -0.263 56.063 56.287 0.064 0.000 0.868 152 K CB 1.855 34.397 32.500 0.071 0.000 1.232 152 K HN 0.432 nan 8.250 nan 0.000 0.459 153 A N 1.040 123.919 122.820 0.099 0.000 2.282 153 A HA 0.401 4.721 4.320 -0.001 0.000 0.319 153 A C -1.963 175.705 177.584 0.141 0.000 1.121 153 A CA -1.490 50.624 52.037 0.129 0.000 0.836 153 A CB 0.151 19.208 19.000 0.095 0.000 1.146 153 A HN 0.397 nan 8.150 nan 0.000 0.494 154 P HA -0.059 nan 4.420 nan 0.000 0.218 154 P C 0.820 178.191 177.300 0.119 0.000 1.149 154 P CA 1.151 64.358 63.100 0.178 0.000 0.817 154 P CB 0.138 31.964 31.700 0.211 0.000 0.785 155 L N -1.822 119.456 121.223 0.091 0.000 2.693 155 L HA 0.199 4.539 4.340 -0.001 0.000 0.235 155 L C 1.454 178.357 176.870 0.054 0.000 1.127 155 L CA -0.214 54.666 54.840 0.066 0.000 0.914 155 L CB 0.021 42.111 42.059 0.053 0.000 1.193 155 L HN 0.010 nan 8.230 nan 0.000 0.502 156 E N 0.000 120.236 120.200 0.060 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.430 56.400 0.049 0.000 0.976 156 E CB 0.000 29.732 29.700 0.053 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440