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 1qgh_1_E DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM 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 0.000 176.119 176.094 0.042 0.000 1.182 7 V CA 0.000 62.329 62.300 0.048 0.000 1.235 7 V CB 0.000 31.876 31.823 0.088 0.000 1.184 8 D N -1.196 119.243 120.400 0.064 0.000 2.728 8 D HA 0.207 4.849 4.640 0.002 0.000 0.249 8 D C 0.221 176.575 176.300 0.089 0.000 1.225 8 D CA 0.550 54.580 54.000 0.050 0.000 0.748 8 D CB 1.106 41.926 40.800 0.033 0.000 1.326 8 D HN 0.215 nan 8.370 nan 0.000 0.426 9 T N 1.033 115.621 114.554 0.057 0.000 2.684 9 T HA -0.142 4.210 4.350 0.002 0.000 0.267 9 T C 1.569 176.342 174.700 0.121 0.000 1.036 9 T CA 1.849 63.999 62.100 0.083 0.000 1.148 9 T CB -0.144 68.737 68.868 0.021 0.000 0.863 9 T HN 0.419 nan 8.240 nan 0.000 0.436 10 K N 0.663 121.101 120.400 0.062 0.000 2.097 10 K HA -0.109 4.213 4.320 0.002 0.000 0.206 10 K C 2.421 179.042 176.600 0.035 0.000 1.049 10 K CA 1.239 57.545 56.287 0.033 0.000 0.933 10 K CB -0.143 32.357 32.500 -0.000 0.000 0.717 10 K HN 0.231 nan 8.250 nan 0.000 0.442 11 E N 0.420 120.659 120.200 0.065 0.000 2.106 11 E HA -0.133 4.218 4.350 0.002 0.000 0.192 11 E C 1.564 178.240 176.600 0.127 0.000 0.984 11 E CA 0.778 57.224 56.400 0.076 0.000 0.806 11 E CB -0.248 29.503 29.700 0.085 0.000 0.750 11 E HN 0.251 nan 8.360 nan 0.000 0.458 12 F N 0.383 120.362 119.950 0.048 0.000 2.075 12 F HA -0.198 4.330 4.527 0.002 0.000 0.297 12 F C 1.710 177.573 175.800 0.104 0.000 1.113 12 F CA 1.002 59.051 58.000 0.081 0.000 1.218 12 F CB -0.214 38.809 39.000 0.039 0.000 0.984 12 F HN 0.015 nan 8.300 nan 0.000 0.472 13 L N 1.013 122.318 121.223 0.137 0.000 2.042 13 L HA -0.257 4.084 4.340 0.002 0.000 0.210 13 L C 2.232 179.064 176.870 -0.063 0.000 1.076 13 L CA 1.670 56.523 54.840 0.022 0.000 0.749 13 L CB -1.743 40.364 42.059 0.080 0.000 0.893 13 L HN 0.234 nan 8.230 nan 0.000 0.432 14 N N -1.430 117.239 118.700 -0.053 0.000 2.223 14 N HA -0.220 4.522 4.740 0.002 0.000 0.185 14 N C 2.009 177.608 175.510 0.148 0.000 1.016 14 N CA 0.991 53.980 53.050 -0.102 0.000 0.863 14 N CB -0.192 38.026 38.487 -0.449 0.000 0.983 14 N HN 0.496 nan 8.380 nan 0.000 0.429 15 H N 0.091 119.177 119.070 0.027 0.000 2.387 15 H HA -0.065 4.492 4.556 0.003 0.000 0.299 15 H C 1.090 176.396 175.328 -0.038 0.000 1.090 15 H CA 1.227 57.311 56.048 0.061 0.000 1.332 15 H CB 0.491 30.211 29.762 -0.070 0.000 1.386 15 H HN 0.250 nan 8.280 nan 0.000 0.516 16 Q N 0.369 120.017 119.800 -0.254 0.000 2.119 16 Q HA -0.071 4.271 4.340 0.002 0.000 0.201 16 Q C 2.724 178.651 176.000 -0.122 0.000 0.972 16 Q CA 0.768 56.443 55.803 -0.212 0.000 0.847 16 Q CB -0.475 28.162 28.738 -0.168 0.000 0.903 16 Q HN 0.367 nan 8.270 nan 0.000 0.433 17 V N 1.472 121.350 119.914 -0.060 0.000 2.392 17 V HA -0.273 3.848 4.120 0.002 0.000 0.249 17 V C 2.372 178.349 176.094 -0.194 0.000 1.059 17 V CA 1.825 64.083 62.300 -0.070 0.000 1.051 17 V CB -1.084 30.771 31.823 0.054 0.000 0.658 17 V HN 0.332 nan 8.190 nan 0.000 0.455 18 A N 0.226 123.028 122.820 -0.031 0.000 1.855 18 A HA -0.202 4.119 4.320 0.002 0.000 0.215 18 A C 2.102 179.542 177.584 -0.239 0.000 1.191 18 A CA 1.916 53.901 52.037 -0.088 0.000 0.613 18 A CB -0.704 18.315 19.000 0.032 0.000 0.829 18 A HN 0.550 nan 8.150 nan 0.000 0.442 19 N N 0.049 118.583 118.700 -0.276 0.000 2.061 19 N HA -0.139 4.602 4.740 0.002 0.000 0.193 19 N C 1.492 176.911 175.510 -0.151 0.000 1.030 19 N CA 1.278 54.187 53.050 -0.236 0.000 0.856 19 N CB -0.530 37.794 38.487 -0.271 0.000 1.023 19 N HN 0.267 nan 8.380 nan 0.000 0.424 20 L N 1.788 122.929 121.223 -0.136 0.000 2.042 20 L HA -0.096 4.245 4.340 0.002 0.000 0.210 20 L C 1.828 178.587 176.870 -0.184 0.000 1.076 20 L CA 1.421 56.214 54.840 -0.078 0.000 0.749 20 L CB -1.259 40.764 42.059 -0.061 0.000 0.893 20 L HN 0.275 nan 8.230 nan 0.000 0.432 21 N N -0.700 117.783 118.700 -0.361 0.000 2.244 21 N HA -0.110 4.632 4.740 0.002 0.000 0.183 21 N C 1.829 177.218 175.510 -0.203 0.000 1.016 21 N CA 1.147 53.948 53.050 -0.415 0.000 0.866 21 N CB 0.227 38.135 38.487 -0.964 0.000 0.980 21 N HN 0.205 nan 8.380 nan 0.000 0.430 22 V N 0.896 120.728 119.914 -0.135 0.000 2.379 22 V HA -0.153 3.968 4.120 0.002 0.000 0.245 22 V C 2.028 178.120 176.094 -0.003 0.000 1.044 22 V CA 1.005 63.283 62.300 -0.037 0.000 1.036 22 V CB -0.632 31.178 31.823 -0.023 0.000 0.664 22 V HN 0.145 nan 8.190 nan 0.000 0.453 23 F N 1.347 121.164 119.950 -0.221 0.000 2.171 23 F HA -0.173 4.356 4.527 0.003 0.000 0.300 23 F C 2.547 178.171 175.800 -0.293 0.000 1.090 23 F CA 2.134 59.970 58.000 -0.274 0.000 1.293 23 F CB -0.926 37.862 39.000 -0.353 0.000 1.013 23 F HN 0.114 nan 8.300 nan 0.000 0.486 24 T N -0.366 113.970 114.554 -0.363 0.000 2.788 24 T HA -0.113 4.238 4.350 0.002 0.000 0.268 24 T C 2.182 176.682 174.700 -0.333 0.000 1.044 24 T CA 1.562 63.333 62.100 -0.548 0.000 1.139 24 T CB -0.434 68.086 68.868 -0.581 0.000 0.867 24 T HN 0.083 nan 8.240 nan 0.000 0.454 25 V N 1.231 121.050 119.914 -0.158 0.000 2.548 25 V HA -0.044 4.078 4.120 0.002 0.000 0.249 25 V C 2.450 178.491 176.094 -0.088 0.000 1.055 25 V CA 1.565 63.839 62.300 -0.044 0.000 1.065 25 V CB -0.467 31.383 31.823 0.044 0.000 0.681 25 V HN 0.460 nan 8.190 nan 0.000 0.462 26 K N 0.263 120.600 120.400 -0.106 0.000 2.097 26 K HA -0.134 4.187 4.320 0.002 0.000 0.206 26 K C 2.084 178.577 176.600 -0.178 0.000 1.049 26 K CA 1.510 57.752 56.287 -0.074 0.000 0.933 26 K CB -0.188 32.321 32.500 0.014 0.000 0.717 26 K HN 0.418 nan 8.250 nan 0.000 0.442 27 I N 0.598 120.950 120.570 -0.362 0.000 2.226 27 I HA -0.294 3.877 4.170 0.002 0.000 0.245 27 I C 2.317 178.219 176.117 -0.359 0.000 1.100 27 I CA 1.093 62.134 61.300 -0.431 0.000 1.374 27 I CB -0.397 37.227 38.000 -0.627 0.000 1.057 27 I HN 0.283 nan 8.210 nan 0.000 0.413 28 H N 0.446 119.201 119.070 -0.525 0.000 2.353 28 H HA -0.221 4.337 4.556 0.002 0.000 0.300 28 H C 2.139 176.910 175.328 -0.929 0.000 1.090 28 H CA 1.700 57.133 56.048 -1.025 0.000 1.327 28 H CB -0.360 28.591 29.762 -1.351 0.000 1.383 28 H HN 0.439 nan 8.280 nan 0.000 0.508 29 Q N 0.413 120.039 119.800 -0.291 0.000 2.061 29 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 29 Q C 2.305 178.374 176.000 0.114 0.000 0.984 29 Q CA 1.702 57.545 55.803 0.067 0.000 0.846 29 Q CB -0.175 28.661 28.738 0.163 0.000 0.902 29 Q HN 0.434 nan 8.270 nan 0.000 0.421 30 I N -0.007 120.569 120.570 0.010 0.000 2.179 30 I HA -0.296 3.875 4.170 0.002 0.000 0.242 30 I C 2.458 178.610 176.117 0.057 0.000 1.088 30 I CA 1.739 63.058 61.300 0.032 0.000 1.357 30 I CB -0.370 37.607 38.000 -0.039 0.000 1.051 30 I HN 0.429 nan 8.210 nan 0.000 0.409 31 H N -0.386 118.605 119.070 -0.133 0.000 2.423 31 H HA -0.190 4.367 4.556 0.003 0.000 0.297 31 H C 1.905 177.292 175.328 0.099 0.000 1.075 31 H CA 1.613 57.596 56.048 -0.109 0.000 1.342 31 H CB 0.076 29.651 29.762 -0.312 0.000 1.395 31 H HN 0.259 nan 8.280 nan 0.000 0.530 32 W N -0.258 121.051 121.300 0.016 0.000 2.481 32 W HA -0.017 4.644 4.660 0.002 0.000 0.293 32 W C 1.305 177.612 176.519 -0.354 0.000 1.201 32 W CA 0.642 57.855 57.345 -0.220 0.000 1.328 32 W CB -0.989 28.234 29.460 -0.394 0.000 1.112 32 W HN 0.296 nan 8.180 nan 0.000 0.546 33 Y N 0.269 120.598 120.300 0.048 0.000 2.510 33 Y HA 0.069 4.621 4.550 0.003 0.000 0.273 33 Y C 1.643 177.494 175.900 -0.082 0.000 1.119 33 Y CA 0.074 58.049 58.100 -0.208 0.000 1.286 33 Y CB -0.830 37.084 38.460 -0.910 0.000 1.061 33 Y HN -0.218 nan 8.280 nan 0.000 0.542 34 M N 0.649 120.337 119.600 0.147 0.000 2.252 34 M HA 0.278 4.759 4.480 0.002 0.000 0.321 34 M C -0.450 176.000 176.300 0.250 0.000 1.070 34 M CA 0.902 56.311 55.300 0.182 0.000 1.143 34 M CB 0.686 33.361 32.600 0.126 0.000 1.498 34 M HN 0.016 nan 8.290 nan 0.000 0.445 35 R N 0.878 121.506 120.500 0.212 0.000 2.710 35 R HA 0.820 5.162 4.340 0.002 0.000 0.270 35 R C -0.834 175.561 176.300 0.159 0.000 1.021 35 R CA -0.345 55.837 56.100 0.137 0.000 0.889 35 R CB 2.430 32.774 30.300 0.073 0.000 1.243 35 R HN 1.173 nan 8.270 nan 0.000 0.464 36 G N -0.068 108.806 108.800 0.123 0.000 2.355 36 G HA2 -0.103 3.859 3.960 0.002 0.000 0.619 36 G HA3 -0.103 3.859 3.960 0.002 0.000 0.619 36 G C -0.017 175.011 174.900 0.214 0.000 1.337 36 G CA -0.840 44.384 45.100 0.207 0.000 0.993 36 G HN 0.757 nan 8.290 nan 0.000 0.599 37 H N -0.008 119.134 119.070 0.119 0.000 2.489 37 H HA -0.073 4.484 4.556 0.002 0.000 0.293 37 H C 2.057 177.500 175.328 0.192 0.000 1.066 37 H CA 1.645 57.779 56.048 0.143 0.000 1.305 37 H CB 0.298 30.130 29.762 0.117 0.000 1.386 37 H HN 0.446 nan 8.280 nan 0.000 0.551 38 N N 0.250 119.134 118.700 0.307 0.000 2.322 38 N HA -0.014 4.728 4.740 0.002 0.000 0.194 38 N C 1.193 176.805 175.510 0.169 0.000 1.126 38 N CA -0.234 52.974 53.050 0.263 0.000 0.845 38 N CB -0.005 38.681 38.487 0.331 0.000 0.976 38 N HN 0.164 nan 8.380 nan 0.000 0.475 39 F N 1.183 121.121 119.950 -0.019 0.000 2.043 39 F HA -0.293 4.235 4.527 0.003 0.000 0.297 39 F C 1.413 177.110 175.800 -0.171 0.000 1.118 39 F CA 1.743 59.630 58.000 -0.190 0.000 1.202 39 F CB -0.262 38.453 39.000 -0.475 0.000 0.965 39 F HN -0.053 nan 8.300 nan 0.000 0.482 40 F N 0.170 120.206 119.950 0.144 0.000 2.069 40 F HA -0.204 4.324 4.527 0.002 0.000 0.298 40 F C 2.980 178.749 175.800 -0.050 0.000 1.113 40 F CA 1.997 60.019 58.000 0.037 0.000 1.214 40 F CB -1.601 37.485 39.000 0.144 0.000 0.978 40 F HN 0.114 nan 8.300 nan 0.000 0.474 41 T N -0.428 114.230 114.554 0.174 0.000 2.737 41 T HA -0.128 4.224 4.350 0.002 0.000 0.265 41 T C 2.004 176.692 174.700 -0.020 0.000 1.038 41 T CA 1.166 63.313 62.100 0.078 0.000 1.144 41 T CB -0.343 68.577 68.868 0.086 0.000 0.866 41 T HN 0.002 nan 8.240 nan 0.000 0.434 42 L N 0.756 121.935 121.223 -0.073 0.000 2.156 42 L HA 0.129 4.470 4.340 0.002 0.000 0.208 42 L C 2.313 179.099 176.870 -0.141 0.000 1.095 42 L CA 1.700 56.469 54.840 -0.119 0.000 0.770 42 L CB -1.473 40.503 42.059 -0.139 0.000 0.914 42 L HN 0.515 nan 8.230 nan 0.000 0.439 43 H N 0.164 118.984 119.070 -0.416 0.000 2.319 43 H HA -0.173 4.385 4.556 0.003 0.000 0.299 43 H C 2.081 177.320 175.328 -0.148 0.000 1.092 43 H CA 2.264 57.990 56.048 -0.537 0.000 1.302 43 H CB 0.247 29.343 29.762 -1.111 0.000 1.373 43 H HN 0.431 nan 8.280 nan 0.000 0.497 44 E N -0.443 119.688 120.200 -0.114 0.000 2.107 44 E HA -0.130 4.221 4.350 0.002 0.000 0.191 44 E C 2.149 178.718 176.600 -0.051 0.000 0.982 44 E CA 0.854 57.214 56.400 -0.066 0.000 0.809 44 E CB 0.070 29.778 29.700 0.014 0.000 0.756 44 E HN 0.215 nan 8.360 nan 0.000 0.459 45 K N 0.585 120.963 120.400 -0.037 0.000 2.063 45 K HA -0.126 4.195 4.320 0.002 0.000 0.208 45 K C 1.920 178.512 176.600 -0.014 0.000 1.048 45 K CA 1.257 57.543 56.287 -0.001 0.000 0.928 45 K CB 0.032 32.547 32.500 0.026 0.000 0.713 45 K HN 0.019 nan 8.250 nan 0.000 0.442 46 M N 0.851 120.419 119.600 -0.052 0.000 2.175 46 M HA -0.130 4.351 4.480 0.002 0.000 0.264 46 M C 1.347 177.524 176.300 -0.205 0.000 1.063 46 M CA 1.482 56.705 55.300 -0.128 0.000 1.119 46 M CB -0.925 31.626 32.600 -0.081 0.000 1.377 46 M HN 0.114 nan 8.290 nan 0.000 0.415 47 D N 0.923 121.208 120.400 -0.192 0.000 2.182 47 D HA -0.150 4.491 4.640 0.002 0.000 0.201 47 D C 1.536 177.780 176.300 -0.094 0.000 0.986 47 D CA 1.082 54.951 54.000 -0.218 0.000 0.847 47 D CB -0.130 40.578 40.800 -0.153 0.000 0.942 47 D HN 0.324 nan 8.370 nan 0.000 0.467 48 D N -0.134 120.232 120.400 -0.057 0.000 2.117 48 D HA -0.101 4.540 4.640 0.002 0.000 0.198 48 D C 2.184 178.475 176.300 -0.016 0.000 0.982 48 D CA 0.290 54.281 54.000 -0.016 0.000 0.828 48 D CB -0.221 40.589 40.800 0.016 0.000 0.967 48 D HN 0.136 nan 8.370 nan 0.000 0.464 49 L N 0.121 121.320 121.223 -0.040 0.000 2.046 49 L HA -0.165 4.176 4.340 0.002 0.000 0.208 49 L C 2.293 179.116 176.870 -0.078 0.000 1.077 49 L CA 1.275 56.091 54.840 -0.041 0.000 0.747 49 L CB -0.985 40.956 42.059 -0.196 0.000 0.896 49 L HN 0.091 nan 8.230 nan 0.000 0.432 50 Y N -0.361 119.747 120.300 -0.319 0.000 2.165 50 Y HA -0.299 4.252 4.550 0.002 0.000 0.286 50 Y C 2.679 178.422 175.900 -0.261 0.000 1.155 50 Y CA 2.018 59.875 58.100 -0.407 0.000 1.164 50 Y CB -0.125 37.994 38.460 -0.568 0.000 0.978 50 Y HN 0.148 nan 8.280 nan 0.000 0.513 51 S N -0.251 115.436 115.700 -0.022 0.000 2.368 51 S HA -0.217 4.255 4.470 0.002 0.000 0.224 51 S C 1.920 176.426 174.600 -0.156 0.000 1.029 51 S CA 1.318 59.482 58.200 -0.061 0.000 0.988 51 S CB -0.382 62.814 63.200 -0.005 0.000 0.838 51 S HN 0.633 nan 8.310 nan 0.000 0.462 52 E N 0.415 120.525 120.200 -0.150 0.000 2.051 52 E HA -0.164 4.188 4.350 0.002 0.000 0.192 52 E C 1.529 177.863 176.600 -0.445 0.000 0.991 52 E CA 1.187 57.427 56.400 -0.266 0.000 0.799 52 E CB -0.210 29.329 29.700 -0.267 0.000 0.748 52 E HN 0.512 nan 8.360 nan 0.000 0.449 53 F N 0.448 120.220 119.950 -0.297 0.000 2.234 53 F HA 0.045 4.574 4.527 0.003 0.000 0.299 53 F C 2.371 177.954 175.800 -0.362 0.000 1.087 53 F CA 1.129 58.937 58.000 -0.320 0.000 1.340 53 F CB -0.605 38.206 39.000 -0.316 0.000 1.031 53 F HN 0.166 nan 8.300 nan 0.000 0.500 54 G N -0.451 108.152 108.800 -0.328 0.000 2.422 54 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 54 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 54 G C 1.554 176.318 174.900 -0.226 0.000 1.146 54 G CA 0.725 45.618 45.100 -0.346 0.000 0.769 54 G HN 0.350 nan 8.290 nan 0.000 0.547 55 E N -0.152 119.915 120.200 -0.222 0.000 2.158 55 E HA -0.055 4.297 4.350 0.002 0.000 0.191 55 E C 2.607 179.084 176.600 -0.206 0.000 0.982 55 E CA 0.359 56.657 56.400 -0.169 0.000 0.823 55 E CB -0.061 29.555 29.700 -0.141 0.000 0.766 55 E HN 0.478 nan 8.360 nan 0.000 0.468 56 Q N 0.171 119.750 119.800 -0.369 0.000 2.096 56 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 56 Q C 2.252 178.109 176.000 -0.239 0.000 0.982 56 Q CA 1.091 56.547 55.803 -0.578 0.000 0.850 56 Q CB -0.095 28.142 28.738 -0.835 0.000 0.901 56 Q HN 0.290 nan 8.270 nan 0.000 0.422 57 M N 0.850 120.345 119.600 -0.174 0.000 2.065 57 M HA -0.218 4.264 4.480 0.002 0.000 0.259 57 M C 1.427 177.692 176.300 -0.060 0.000 1.069 57 M CA 1.907 57.143 55.300 -0.106 0.000 1.110 57 M CB -0.576 31.932 32.600 -0.153 0.000 1.328 57 M HN 0.101 nan 8.290 nan 0.000 0.405 58 D N -0.072 120.290 120.400 -0.063 0.000 2.149 58 D HA -0.185 4.457 4.640 0.002 0.000 0.198 58 D C 1.770 178.081 176.300 0.018 0.000 0.990 58 D CA 1.606 55.594 54.000 -0.020 0.000 0.839 58 D CB 0.071 40.858 40.800 -0.022 0.000 0.948 58 D HN 0.530 nan 8.370 nan 0.000 0.460 59 E N -0.662 119.563 120.200 0.042 0.000 2.072 59 E HA -0.101 4.250 4.350 0.002 0.000 0.190 59 E C 2.299 178.977 176.600 0.130 0.000 0.982 59 E CA 0.574 57.039 56.400 0.110 0.000 0.803 59 E CB 0.161 29.999 29.700 0.231 0.000 0.755 59 E HN 0.164 nan 8.360 nan 0.000 0.453 60 V N 1.517 121.525 119.914 0.155 0.000 2.295 60 V HA -0.280 3.841 4.120 0.002 0.000 0.246 60 V C 2.357 178.486 176.094 0.058 0.000 1.049 60 V CA 1.923 64.302 62.300 0.132 0.000 1.024 60 V CB -0.694 31.207 31.823 0.130 0.000 0.648 60 V HN 0.312 nan 8.190 nan 0.000 0.447 61 A N -0.323 122.519 122.820 0.037 0.000 1.908 61 A HA -0.265 4.057 4.320 0.002 0.000 0.218 61 A C 2.143 179.740 177.584 0.022 0.000 1.181 61 A CA 2.029 54.080 52.037 0.024 0.000 0.627 61 A CB -0.503 18.515 19.000 0.029 0.000 0.818 61 A HN 0.651 nan 8.150 nan 0.000 0.445 62 E N -1.143 119.073 120.200 0.028 0.000 2.150 62 E HA -0.180 4.171 4.350 0.002 0.000 0.193 62 E C 2.220 178.831 176.600 0.017 0.000 0.985 62 E CA 1.018 57.431 56.400 0.022 0.000 0.814 62 E CB -0.096 29.618 29.700 0.023 0.000 0.752 62 E HN 0.463 nan 8.360 nan 0.000 0.466 63 R N 1.291 121.805 120.500 0.023 0.000 2.090 63 R HA -0.107 4.234 4.340 0.002 0.000 0.228 63 R C 2.091 178.394 176.300 0.005 0.000 1.110 63 R CA 0.799 56.906 56.100 0.011 0.000 0.973 63 R CB -0.656 29.650 30.300 0.010 0.000 0.869 63 R HN 0.178 nan 8.270 nan 0.000 0.440 64 L N -0.010 121.217 121.223 0.007 0.000 1.994 64 L HA -0.077 4.264 4.340 0.002 0.000 0.208 64 L C 1.871 178.735 176.870 -0.011 0.000 1.071 64 L CA 1.675 56.512 54.840 -0.005 0.000 0.745 64 L CB -0.986 41.062 42.059 -0.019 0.000 0.892 64 L HN 0.286 nan 8.230 nan 0.000 0.431 65 L N 0.133 121.352 121.223 -0.007 0.000 2.013 65 L HA -0.185 4.156 4.340 0.002 0.000 0.212 65 L C 2.617 179.484 176.870 -0.005 0.000 1.073 65 L CA 2.181 57.017 54.840 -0.006 0.000 0.753 65 L CB -1.428 40.632 42.059 0.002 0.000 0.890 65 L HN 0.398 nan 8.230 nan 0.000 0.432 66 A N -0.384 122.435 122.820 -0.003 0.000 2.019 66 A HA -0.144 4.178 4.320 0.002 0.000 0.219 66 A C 1.951 179.531 177.584 -0.007 0.000 1.164 66 A CA 1.659 53.694 52.037 -0.004 0.000 0.644 66 A CB -0.942 18.056 19.000 -0.003 0.000 0.805 66 A HN 0.618 nan 8.150 nan 0.000 0.449 67 I N -4.695 115.870 120.570 -0.008 0.000 3.810 67 I HA 0.481 4.652 4.170 0.002 0.000 0.322 67 I C 1.046 177.157 176.117 -0.009 0.000 1.288 67 I CA 0.519 61.813 61.300 -0.009 0.000 1.143 67 I CB -0.385 37.610 38.000 -0.009 0.000 1.012 67 I HN 0.315 nan 8.210 nan 0.000 0.423 68 G N 0.978 109.772 108.800 -0.010 0.000 2.141 68 G HA2 -0.189 3.773 3.960 0.002 0.000 0.231 68 G HA3 -0.189 3.773 3.960 0.002 0.000 0.231 68 G C 0.441 175.331 174.900 -0.016 0.000 0.984 68 G CA -0.204 44.889 45.100 -0.011 0.000 0.660 68 G HN 0.821 nan 8.290 nan 0.000 0.525 69 G N -0.833 107.954 108.800 -0.022 0.000 2.532 69 G HA2 0.636 4.598 3.960 0.002 0.000 0.291 69 G HA3 0.636 4.598 3.960 0.002 0.000 0.291 69 G C -0.151 174.722 174.900 -0.045 0.000 1.349 69 G CA 0.355 45.432 45.100 -0.038 0.000 1.038 69 G HN 0.965 nan 8.290 nan 0.000 0.518 70 S N 1.812 117.466 115.700 -0.076 0.000 2.721 70 S HA 0.427 4.898 4.470 0.002 0.000 0.264 70 S C -2.680 171.839 174.600 -0.134 0.000 1.161 70 S CA -0.593 57.563 58.200 -0.073 0.000 1.113 70 S CB 2.122 65.289 63.200 -0.055 0.000 1.079 70 S HN 0.562 nan 8.310 nan 0.000 0.479 71 P HA 0.257 nan 4.420 nan 0.000 0.271 71 P C -0.505 176.775 177.300 -0.034 0.000 1.218 71 P CA -0.416 62.620 63.100 -0.106 0.000 0.780 71 P CB 0.304 32.013 31.700 0.014 0.000 0.901 72 F N 0.805 120.841 119.950 0.143 0.000 2.589 72 F HA 0.119 4.647 4.527 0.002 0.000 0.352 72 F C 1.613 177.517 175.800 0.173 0.000 1.168 72 F CA 0.867 58.950 58.000 0.139 0.000 1.353 72 F CB -0.198 38.943 39.000 0.236 0.000 1.116 72 F HN 0.355 nan 8.300 nan 0.000 0.608 73 S N -0.925 114.855 115.700 0.133 0.000 2.646 73 S HA 0.396 4.868 4.470 0.002 0.000 0.217 73 S C -0.623 173.842 174.600 -0.225 0.000 0.836 73 S CA -0.105 58.119 58.200 0.040 0.000 1.094 73 S CB -0.283 62.980 63.200 0.105 0.000 1.557 73 S HN 0.875 nan 8.310 nan 0.000 0.449 74 T N -1.539 112.591 114.554 -0.705 0.000 2.885 74 T HA 0.580 4.932 4.350 0.002 0.000 0.322 74 T C 0.496 174.635 174.700 -0.936 0.000 1.387 74 T CA -0.879 60.895 62.100 -0.544 0.000 1.041 74 T CB 0.662 69.356 68.868 -0.289 0.000 1.287 74 T HN -0.038 nan 8.240 nan 0.000 0.491 75 L N 1.409 122.366 121.223 -0.442 0.000 2.042 75 L HA 0.044 4.386 4.340 0.002 0.000 0.210 75 L C 2.784 179.530 176.870 -0.208 0.000 1.076 75 L CA 1.932 56.645 54.840 -0.212 0.000 0.749 75 L CB -0.716 41.339 42.059 -0.007 0.000 0.893 75 L HN 0.885 nan 8.230 nan 0.000 0.432 76 K N 0.070 120.346 120.400 -0.207 0.000 2.032 76 K HA -0.222 4.099 4.320 0.002 0.000 0.209 76 K C 1.997 178.467 176.600 -0.217 0.000 1.048 76 K CA 1.775 57.970 56.287 -0.155 0.000 0.927 76 K CB -0.071 32.358 32.500 -0.118 0.000 0.712 76 K HN 0.377 nan 8.250 nan 0.000 0.441 77 E N -0.422 119.577 120.200 -0.336 0.000 2.110 77 E HA -0.165 4.186 4.350 0.002 0.000 0.193 77 E C 1.921 178.264 176.600 -0.428 0.000 0.988 77 E CA 1.162 57.308 56.400 -0.424 0.000 0.804 77 E CB -0.127 29.335 29.700 -0.397 0.000 0.745 77 E HN 0.266 nan 8.360 nan 0.000 0.458 78 F N 0.764 120.581 119.950 -0.222 0.000 2.102 78 F HA -0.136 4.393 4.527 0.002 0.000 0.298 78 F C 2.164 177.862 175.800 -0.170 0.000 1.105 78 F CA 0.811 58.701 58.000 -0.183 0.000 1.239 78 F CB -0.933 38.024 39.000 -0.071 0.000 0.991 78 F HN 0.003 nan 8.300 nan 0.000 0.474 79 L N -0.227 121.025 121.223 0.049 0.000 2.046 79 L HA -0.211 4.131 4.340 0.002 0.000 0.208 79 L C 2.328 179.174 176.870 -0.041 0.000 1.077 79 L CA 1.448 56.293 54.840 0.009 0.000 0.747 79 L CB -0.559 41.499 42.059 -0.002 0.000 0.896 79 L HN 0.196 nan 8.230 nan 0.000 0.432 80 E N -0.110 120.029 120.200 -0.102 0.000 2.150 80 E HA -0.187 4.164 4.350 0.002 0.000 0.193 80 E C 1.441 177.974 176.600 -0.111 0.000 0.985 80 E CA 1.396 57.729 56.400 -0.111 0.000 0.814 80 E CB -0.047 29.565 29.700 -0.148 0.000 0.752 80 E HN 0.573 nan 8.360 nan 0.000 0.466 81 N N 0.021 118.610 118.700 -0.185 0.000 2.322 81 N HA 0.110 4.851 4.740 0.002 0.000 0.181 81 N C -0.179 175.365 175.510 0.057 0.000 1.088 81 N CA 0.174 53.171 53.050 -0.088 0.000 0.885 81 N CB 0.619 38.930 38.487 -0.294 0.000 1.013 81 N HN 0.004 nan 8.380 nan 0.000 0.472 82 A N 0.531 123.337 122.820 -0.024 0.000 2.477 82 A HA 0.256 4.577 4.320 0.002 0.000 0.246 82 A C 1.227 178.833 177.584 0.038 0.000 1.078 82 A CA -0.083 51.911 52.037 -0.072 0.000 0.770 82 A CB 0.184 19.141 19.000 -0.071 0.000 1.011 82 A HN 0.334 nan 8.150 nan 0.000 0.494 83 S N 1.357 117.087 115.700 0.050 0.000 2.503 83 S HA 0.085 4.556 4.470 0.002 0.000 0.217 83 S C 0.490 175.094 174.600 0.007 0.000 0.999 83 S CA 0.323 58.594 58.200 0.119 0.000 0.914 83 S CB -0.386 62.967 63.200 0.256 0.000 0.782 83 S HN 0.460 nan 8.310 nan 0.000 0.520 84 V N 3.402 123.281 119.914 -0.060 0.000 2.572 84 V HA 0.245 4.366 4.120 0.002 0.000 0.291 84 V C 0.223 176.292 176.094 -0.043 0.000 1.039 84 V CA -0.086 62.164 62.300 -0.083 0.000 1.055 84 V CB 0.752 32.499 31.823 -0.126 0.000 0.969 84 V HN 0.373 nan 8.190 nan 0.000 0.482 85 E N 4.122 124.301 120.200 -0.036 0.000 2.242 85 E HA 0.464 4.816 4.350 0.002 0.000 0.275 85 E C -0.229 176.370 176.600 -0.002 0.000 1.002 85 E CA -0.380 56.013 56.400 -0.013 0.000 0.841 85 E CB 1.960 31.653 29.700 -0.012 0.000 1.109 85 E HN 0.908 nan 8.360 nan 0.000 0.394 86 E N -0.021 120.186 120.200 0.013 0.000 2.369 86 E HA 0.831 5.183 4.350 0.002 0.000 0.270 86 E C -1.456 175.164 176.600 0.032 0.000 0.909 86 E CA -1.313 55.105 56.400 0.029 0.000 0.775 86 E CB 2.004 31.729 29.700 0.041 0.000 1.270 86 E HN 0.331 nan 8.360 nan 0.000 0.445 87 A N 2.049 124.896 122.820 0.045 0.000 2.517 87 A HA 0.546 4.868 4.320 0.002 0.000 0.297 87 A C -2.680 174.940 177.584 0.060 0.000 1.050 87 A CA -1.379 50.681 52.037 0.038 0.000 0.694 87 A CB 0.982 19.991 19.000 0.016 0.000 1.277 87 A HN 0.608 nan 8.150 nan 0.000 0.400 88 P HA 0.030 nan 4.420 nan 0.000 0.267 88 P C -1.045 176.280 177.300 0.043 0.000 1.200 88 P CA 0.349 63.492 63.100 0.071 0.000 0.772 88 P CB 0.285 32.013 31.700 0.046 0.000 0.855 89 Y N 2.157 122.381 120.300 -0.127 0.000 2.535 89 Y HA 0.174 4.726 4.550 0.003 0.000 0.349 89 Y C 1.435 177.174 175.900 -0.269 0.000 0.992 89 Y CA 0.378 58.303 58.100 -0.291 0.000 1.248 89 Y CB 0.534 38.568 38.460 -0.710 0.000 1.124 89 Y HN 0.475 nan 8.280 nan 0.000 0.520 90 T N 1.284 115.601 114.554 -0.395 0.000 3.234 90 T HA 0.156 4.508 4.350 0.002 0.000 0.235 90 T C 0.483 174.951 174.700 -0.386 0.000 0.971 90 T CA -0.221 61.718 62.100 -0.267 0.000 1.292 90 T CB -0.169 68.601 68.868 -0.163 0.000 0.994 90 T HN 0.352 nan 8.240 nan 0.000 0.412 91 K N 3.478 123.618 120.400 -0.433 0.000 2.249 91 K HA 0.351 4.673 4.320 0.002 0.000 0.280 91 K C -2.628 173.608 176.600 -0.608 0.000 1.033 91 K CA -2.291 53.778 56.287 -0.364 0.000 0.946 91 K CB 0.631 32.993 32.500 -0.229 0.000 1.005 91 K HN 0.109 nan 8.250 nan 0.000 0.469 92 P HA 0.048 nan 4.420 nan 0.000 0.267 92 P C -1.198 176.031 177.300 -0.119 0.000 1.200 92 P CA 0.169 63.176 63.100 -0.155 0.000 0.772 92 P CB 0.604 32.315 31.700 0.019 0.000 0.855 93 K N 0.350 120.786 120.400 0.059 0.000 2.444 93 K HA 0.538 4.860 4.320 0.002 0.000 0.252 93 K C -0.165 176.524 176.600 0.148 0.000 0.993 93 K CA -0.741 55.594 56.287 0.079 0.000 0.847 93 K CB 1.574 34.131 32.500 0.096 0.000 1.340 93 K HN 0.228 nan 8.250 nan 0.000 0.446 94 T N 1.342 115.964 114.554 0.114 0.000 2.913 94 T HA 0.078 4.430 4.350 0.002 0.000 0.287 94 T C 1.165 175.957 174.700 0.153 0.000 1.008 94 T CA -0.309 61.865 62.100 0.123 0.000 1.067 94 T CB 0.816 69.739 68.868 0.091 0.000 0.996 94 T HN 0.553 nan 8.240 nan 0.000 0.513 95 M N 2.371 122.075 119.600 0.173 0.000 2.089 95 M HA -0.152 4.330 4.480 0.002 0.000 0.257 95 M C 1.506 177.944 176.300 0.230 0.000 1.071 95 M CA 2.013 57.436 55.300 0.206 0.000 1.096 95 M CB -0.428 32.325 32.600 0.254 0.000 1.330 95 M HN 0.572 nan 8.290 nan 0.000 0.403 96 D N -0.465 120.068 120.400 0.221 0.000 2.149 96 D HA -0.185 4.457 4.640 0.002 0.000 0.198 96 D C 2.062 178.451 176.300 0.148 0.000 0.990 96 D CA 1.444 55.568 54.000 0.207 0.000 0.839 96 D CB -0.322 40.549 40.800 0.118 0.000 0.948 96 D HN 0.590 nan 8.370 nan 0.000 0.460 97 Q N -0.148 119.722 119.800 0.117 0.000 2.084 97 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 97 Q C 2.478 178.533 176.000 0.090 0.000 0.978 97 Q CA 0.727 56.583 55.803 0.088 0.000 0.844 97 Q CB -0.112 28.670 28.738 0.074 0.000 0.898 97 Q HN 0.330 nan 8.270 nan 0.000 0.426 98 L N -0.096 121.195 121.223 0.113 0.000 2.017 98 L HA -0.200 4.142 4.340 0.002 0.000 0.208 98 L C 2.477 179.372 176.870 0.041 0.000 1.073 98 L CA 0.797 55.691 54.840 0.090 0.000 0.745 98 L CB -0.419 41.705 42.059 0.109 0.000 0.894 98 L HN 0.350 nan 8.230 nan 0.000 0.432 99 M N -0.537 119.110 119.600 0.079 0.000 2.213 99 M HA -0.198 4.283 4.480 0.002 0.000 0.263 99 M C 2.058 178.379 176.300 0.035 0.000 1.062 99 M CA 1.585 56.912 55.300 0.046 0.000 1.105 99 M CB -1.068 31.675 32.600 0.239 0.000 1.385 99 M HN 0.269 nan 8.290 nan 0.000 0.417 100 E N 0.028 120.271 120.200 0.071 0.000 2.150 100 E HA -0.204 4.147 4.350 0.002 0.000 0.193 100 E C 1.691 178.294 176.600 0.005 0.000 0.985 100 E CA 1.096 57.525 56.400 0.049 0.000 0.814 100 E CB -0.033 29.701 29.700 0.056 0.000 0.752 100 E HN 0.406 nan 8.360 nan 0.000 0.466 101 D N 0.813 121.214 120.400 0.000 0.000 2.097 101 D HA -0.144 4.498 4.640 0.002 0.000 0.197 101 D C 1.933 178.198 176.300 -0.059 0.000 0.984 101 D CA 0.648 54.637 54.000 -0.018 0.000 0.826 101 D CB -0.140 40.664 40.800 0.007 0.000 0.973 101 D HN 0.100 nan 8.370 nan 0.000 0.460 102 L N 0.163 121.333 121.223 -0.088 0.000 1.989 102 L HA -0.177 4.165 4.340 0.002 0.000 0.211 102 L C 2.430 179.186 176.870 -0.189 0.000 1.071 102 L CA 1.243 55.993 54.840 -0.149 0.000 0.749 102 L CB -0.414 41.446 42.059 -0.331 0.000 0.890 102 L HN 0.006 nan 8.230 nan 0.000 0.431 103 V N 0.087 119.913 119.914 -0.147 0.000 2.407 103 V HA -0.214 3.908 4.120 0.002 0.000 0.248 103 V C 2.668 178.706 176.094 -0.093 0.000 1.055 103 V CA 1.740 63.989 62.300 -0.086 0.000 1.049 103 V CB -1.053 30.781 31.823 0.018 0.000 0.662 103 V HN 0.667 nan 8.190 nan 0.000 0.455 104 G N -0.539 108.210 108.800 -0.085 0.000 2.446 104 G HA2 -0.263 3.698 3.960 0.002 0.000 0.217 104 G HA3 -0.263 3.698 3.960 0.002 0.000 0.217 104 G C 1.693 176.490 174.900 -0.171 0.000 1.168 104 G CA 1.590 46.636 45.100 -0.091 0.000 0.771 104 G HN 0.467 nan 8.290 nan 0.000 0.551 105 T N 1.394 115.798 114.554 -0.250 0.000 2.746 105 T HA -0.041 4.310 4.350 0.002 0.000 0.267 105 T C 2.439 176.785 174.700 -0.590 0.000 1.039 105 T CA 0.976 62.809 62.100 -0.445 0.000 1.142 105 T CB -0.202 68.327 68.868 -0.566 0.000 0.866 105 T HN 0.161 nan 8.240 nan 0.000 0.444 106 L N 0.611 121.523 121.223 -0.517 0.000 2.046 106 L HA -0.101 4.240 4.340 0.002 0.000 0.208 106 L C 2.711 179.440 176.870 -0.235 0.000 1.077 106 L CA 1.418 56.012 54.840 -0.410 0.000 0.747 106 L CB -0.560 41.386 42.059 -0.190 0.000 0.896 106 L HN 0.308 nan 8.230 nan 0.000 0.432 107 E N 0.145 120.254 120.200 -0.153 0.000 2.110 107 E HA -0.257 4.095 4.350 0.002 0.000 0.193 107 E C 2.246 178.783 176.600 -0.105 0.000 0.988 107 E CA 1.098 57.447 56.400 -0.085 0.000 0.804 107 E CB -0.147 29.528 29.700 -0.043 0.000 0.745 107 E HN 0.443 nan 8.360 nan 0.000 0.458 108 L N 0.813 121.945 121.223 -0.152 0.000 2.017 108 L HA -0.204 4.137 4.340 0.002 0.000 0.208 108 L C 2.179 178.967 176.870 -0.136 0.000 1.073 108 L CA 1.210 55.976 54.840 -0.123 0.000 0.745 108 L CB -0.095 41.881 42.059 -0.139 0.000 0.894 108 L HN 0.160 nan 8.230 nan 0.000 0.432 109 L N -0.251 120.810 121.223 -0.270 0.000 2.083 109 L HA -0.233 4.108 4.340 0.002 0.000 0.209 109 L C 2.886 179.545 176.870 -0.351 0.000 1.083 109 L CA 1.483 56.104 54.840 -0.364 0.000 0.752 109 L CB -0.629 41.096 42.059 -0.557 0.000 0.899 109 L HN 0.351 nan 8.230 nan 0.000 0.433 110 R N 0.344 120.711 120.500 -0.222 0.000 2.080 110 R HA -0.197 4.144 4.340 0.002 0.000 0.236 110 R C 1.850 178.169 176.300 0.031 0.000 1.137 110 R CA 2.164 58.212 56.100 -0.087 0.000 0.943 110 R CB -0.237 30.052 30.300 -0.019 0.000 0.846 110 R HN 0.336 nan 8.270 nan 0.000 0.431 111 D N 0.358 120.775 120.400 0.029 0.000 2.117 111 D HA -0.142 4.499 4.640 0.002 0.000 0.198 111 D C 1.830 178.223 176.300 0.154 0.000 0.982 111 D CA 1.294 55.340 54.000 0.076 0.000 0.828 111 D CB -0.188 40.640 40.800 0.046 0.000 0.967 111 D HN 0.471 nan 8.370 nan 0.000 0.464 112 E N -0.200 120.118 120.200 0.197 0.000 2.072 112 E HA -0.165 4.186 4.350 0.002 0.000 0.191 112 E C 2.058 179.024 176.600 0.611 0.000 0.985 112 E CA 0.590 57.217 56.400 0.378 0.000 0.801 112 E CB -0.170 29.757 29.700 0.379 0.000 0.750 112 E HN 0.318 nan 8.360 nan 0.000 0.452 113 Y N 1.494 121.984 120.300 0.317 0.000 2.207 113 Y HA -0.199 4.352 4.550 0.002 0.000 0.287 113 Y C 2.374 178.340 175.900 0.111 0.000 1.156 113 Y CA 1.012 59.312 58.100 0.333 0.000 1.182 113 Y CB -0.504 38.118 38.460 0.269 0.000 0.979 113 Y HN -0.066 nan 8.280 nan 0.000 0.521 114 K N 0.645 121.200 120.400 0.259 0.000 2.063 114 K HA -0.185 4.137 4.320 0.002 0.000 0.208 114 K C 1.763 178.383 176.600 0.034 0.000 1.048 114 K CA 1.604 57.960 56.287 0.114 0.000 0.928 114 K CB -0.307 32.250 32.500 0.095 0.000 0.713 114 K HN 0.238 nan 8.250 nan 0.000 0.442 115 Q N -0.561 119.278 119.800 0.065 0.000 2.050 115 Q HA -0.026 4.315 4.340 0.002 0.000 0.202 115 Q C 2.260 178.109 176.000 -0.252 0.000 0.980 115 Q CA 1.828 57.622 55.803 -0.015 0.000 0.840 115 Q CB -1.138 27.654 28.738 0.091 0.000 0.898 115 Q HN 0.486 nan 8.270 nan 0.000 0.424 116 G N 1.367 109.806 108.800 -0.602 0.000 2.442 116 G HA2 -0.194 3.767 3.960 0.002 0.000 0.219 116 G HA3 -0.194 3.767 3.960 0.002 0.000 0.219 116 G C 1.580 176.098 174.900 -0.636 0.000 1.141 116 G CA 0.580 44.782 45.100 -1.497 0.000 0.763 116 G HN 0.298 nan 8.290 nan 0.000 0.554 117 I N 0.473 120.847 120.570 -0.328 0.000 2.286 117 I HA -0.144 4.028 4.170 0.002 0.000 0.248 117 I C 2.690 178.714 176.117 -0.154 0.000 1.115 117 I CA 1.274 62.462 61.300 -0.185 0.000 1.392 117 I CB -0.215 37.741 38.000 -0.073 0.000 1.065 117 I HN 0.335 nan 8.210 nan 0.000 0.418 118 E N 0.399 120.514 120.200 -0.141 0.000 2.086 118 E HA -0.172 4.180 4.350 0.002 0.000 0.190 118 E C 2.089 178.620 176.600 -0.114 0.000 0.975 118 E CA 0.572 56.912 56.400 -0.100 0.000 0.813 118 E CB -0.129 29.532 29.700 -0.066 0.000 0.768 118 E HN 0.226 nan 8.360 nan 0.000 0.457 119 L N 1.342 122.471 121.223 -0.157 0.000 1.990 119 L HA -0.204 4.138 4.340 0.002 0.000 0.213 119 L C 2.475 179.266 176.870 -0.131 0.000 1.072 119 L CA 2.159 56.914 54.840 -0.141 0.000 0.755 119 L CB -0.964 40.968 42.059 -0.212 0.000 0.889 119 L HN 0.081 nan 8.230 nan 0.000 0.432 120 T N -1.723 112.722 114.554 -0.182 0.000 2.962 120 T HA -0.163 4.188 4.350 0.002 0.000 0.270 120 T C 1.658 176.296 174.700 -0.103 0.000 1.088 120 T CA 1.311 63.325 62.100 -0.145 0.000 1.127 120 T CB -0.356 68.396 68.868 -0.192 0.000 0.883 120 T HN 0.514 nan 8.240 nan 0.000 0.493 121 D N 0.764 121.104 120.400 -0.101 0.000 2.110 121 D HA -0.041 4.601 4.640 0.002 0.000 0.202 121 D C 2.167 178.433 176.300 -0.057 0.000 0.975 121 D CA 1.033 54.989 54.000 -0.073 0.000 0.839 121 D CB -0.226 40.533 40.800 -0.068 0.000 0.996 121 D HN 0.382 nan 8.370 nan 0.000 0.464 122 K N 0.553 120.918 120.400 -0.057 0.000 2.103 122 K HA -0.137 4.184 4.320 0.002 0.000 0.207 122 K C 1.654 178.231 176.600 -0.038 0.000 1.048 122 K CA 1.233 57.494 56.287 -0.043 0.000 0.930 122 K CB 0.033 32.508 32.500 -0.041 0.000 0.716 122 K HN 0.128 nan 8.250 nan 0.000 0.444 123 E N -0.881 119.293 120.200 -0.045 0.000 2.502 123 E HA 0.008 4.359 4.350 0.002 0.000 0.194 123 E C 0.491 177.071 176.600 -0.034 0.000 1.062 123 E CA 0.378 56.757 56.400 -0.035 0.000 0.867 123 E CB 0.252 29.930 29.700 -0.036 0.000 0.888 123 E HN 0.617 nan 8.360 nan 0.000 0.510 124 G N 2.947 111.723 108.800 -0.039 0.000 2.198 124 G HA2 -0.262 3.700 3.960 0.002 0.000 0.260 124 G HA3 -0.262 3.700 3.960 0.002 0.000 0.260 124 G C -0.111 174.766 174.900 -0.039 0.000 1.025 124 G CA 0.501 45.579 45.100 -0.036 0.000 0.769 124 G HN 0.291 nan 8.290 nan 0.000 0.507 125 D N 0.482 120.854 120.400 -0.047 0.000 2.500 125 D HA 0.329 4.970 4.640 0.002 0.000 0.219 125 D C 1.278 177.543 176.300 -0.058 0.000 1.137 125 D CA -0.485 53.486 54.000 -0.048 0.000 0.946 125 D CB 0.122 40.894 40.800 -0.048 0.000 1.022 125 D HN 0.248 nan 8.370 nan 0.000 0.518 126 D N 2.327 122.696 120.400 -0.051 0.000 2.144 126 D HA -0.128 4.513 4.640 0.002 0.000 0.199 126 D C 1.981 178.242 176.300 -0.065 0.000 0.984 126 D CA 0.767 54.734 54.000 -0.055 0.000 0.834 126 D CB 0.468 41.242 40.800 -0.044 0.000 0.955 126 D HN 0.282 nan 8.370 nan 0.000 0.465 127 V N 1.455 121.334 119.914 -0.060 0.000 2.261 127 V HA -0.226 3.896 4.120 0.002 0.000 0.246 127 V C 2.604 178.642 176.094 -0.094 0.000 1.047 127 V CA 1.996 64.255 62.300 -0.068 0.000 1.015 127 V CB -0.837 30.955 31.823 -0.052 0.000 0.642 127 V HN 0.213 nan 8.190 nan 0.000 0.446 128 T N -0.065 114.436 114.554 -0.089 0.000 2.833 128 T HA -0.209 4.143 4.350 0.002 0.000 0.269 128 T C 1.861 176.472 174.700 -0.149 0.000 1.054 128 T CA 1.603 63.637 62.100 -0.110 0.000 1.135 128 T CB -0.516 68.306 68.868 -0.077 0.000 0.869 128 T HN 0.561 nan 8.240 nan 0.000 0.466 129 N N 0.954 119.577 118.700 -0.128 0.000 2.043 129 N HA -0.186 4.556 4.740 0.002 0.000 0.193 129 N C 1.384 176.809 175.510 -0.142 0.000 1.037 129 N CA 1.629 54.599 53.050 -0.134 0.000 0.851 129 N CB -0.127 38.300 38.487 -0.101 0.000 1.027 129 N HN 0.192 nan 8.380 nan 0.000 0.422 130 D N 0.479 120.801 120.400 -0.129 0.000 2.144 130 D HA -0.096 4.545 4.640 0.002 0.000 0.199 130 D C 2.137 178.312 176.300 -0.208 0.000 0.984 130 D CA 0.712 54.633 54.000 -0.131 0.000 0.834 130 D CB -0.122 40.619 40.800 -0.099 0.000 0.955 130 D HN 0.344 nan 8.370 nan 0.000 0.465 131 M N -0.369 119.059 119.600 -0.287 0.000 2.065 131 M HA -0.186 4.295 4.480 0.002 0.000 0.259 131 M C 1.799 177.632 176.300 -0.777 0.000 1.071 131 M CA 1.006 55.979 55.300 -0.545 0.000 1.109 131 M CB -0.223 32.042 32.600 -0.557 0.000 1.313 131 M HN 0.092 nan 8.290 nan 0.000 0.408 132 L N 0.368 121.285 121.223 -0.509 0.000 2.079 132 L HA -0.192 4.149 4.340 0.002 0.000 0.210 132 L C 2.244 179.057 176.870 -0.094 0.000 1.081 132 L CA 1.775 56.412 54.840 -0.339 0.000 0.752 132 L CB -1.083 40.834 42.059 -0.237 0.000 0.896 132 L HN 0.332 nan 8.230 nan 0.000 0.433 133 I N -0.888 119.617 120.570 -0.107 0.000 2.179 133 I HA -0.320 3.852 4.170 0.002 0.000 0.242 133 I C 2.539 178.673 176.117 0.029 0.000 1.088 133 I CA 1.282 62.574 61.300 -0.013 0.000 1.357 133 I CB -0.509 37.469 38.000 -0.037 0.000 1.051 133 I HN 0.220 nan 8.210 nan 0.000 0.409 134 A N 0.859 123.651 122.820 -0.046 0.000 1.930 134 A HA -0.168 4.153 4.320 0.002 0.000 0.217 134 A C 2.019 179.739 177.584 0.227 0.000 1.175 134 A CA 1.368 53.428 52.037 0.037 0.000 0.627 134 A CB -0.742 18.247 19.000 -0.019 0.000 0.815 134 A HN 0.319 nan 8.150 nan 0.000 0.443 135 F N 0.239 120.261 119.950 0.119 0.000 2.234 135 F HA -0.040 4.488 4.527 0.002 0.000 0.299 135 F C 2.122 178.062 175.800 0.233 0.000 1.087 135 F CA 1.049 59.161 58.000 0.187 0.000 1.340 135 F CB -0.846 38.378 39.000 0.373 0.000 1.031 135 F HN 0.245 nan 8.300 nan 0.000 0.500 136 K N 0.536 121.209 120.400 0.456 0.000 2.057 136 K HA -0.140 4.181 4.320 0.002 0.000 0.207 136 K C 2.309 179.030 176.600 0.203 0.000 1.049 136 K CA 1.227 57.701 56.287 0.311 0.000 0.931 136 K CB -0.283 32.370 32.500 0.255 0.000 0.714 136 K HN 0.135 nan 8.250 nan 0.000 0.440 137 A N 0.498 123.417 122.820 0.166 0.000 1.917 137 A HA -0.240 4.082 4.320 0.002 0.000 0.219 137 A C 2.186 179.834 177.584 0.106 0.000 1.182 137 A CA 2.399 54.503 52.037 0.112 0.000 0.633 137 A CB -1.038 18.012 19.000 0.083 0.000 0.819 137 A HN 0.472 nan 8.150 nan 0.000 0.448 138 S N -0.532 115.242 115.700 0.123 0.000 2.355 138 S HA -0.116 4.355 4.470 0.002 0.000 0.222 138 S C 1.928 176.605 174.600 0.129 0.000 1.031 138 S CA 1.364 59.602 58.200 0.063 0.000 0.993 138 S CB -0.545 62.697 63.200 0.071 0.000 0.859 138 S HN 0.474 nan 8.310 nan 0.000 0.453 139 I N 1.767 122.497 120.570 0.268 0.000 2.208 139 I HA -0.208 3.964 4.170 0.002 0.000 0.245 139 I C 2.151 178.419 176.117 0.253 0.000 1.097 139 I CA 1.569 63.075 61.300 0.344 0.000 1.363 139 I CB -0.457 37.674 38.000 0.219 0.000 1.051 139 I HN 0.296 nan 8.210 nan 0.000 0.413 140 D N 0.719 121.226 120.400 0.180 0.000 2.123 140 D HA -0.220 4.422 4.640 0.002 0.000 0.196 140 D C 2.094 178.525 176.300 0.220 0.000 0.992 140 D CA 1.219 55.320 54.000 0.169 0.000 0.833 140 D CB -0.228 40.647 40.800 0.125 0.000 0.954 140 D HN 0.307 nan 8.370 nan 0.000 0.455 141 K N -0.104 120.402 120.400 0.177 0.000 2.097 141 K HA -0.151 4.171 4.320 0.002 0.000 0.205 141 K C 2.004 178.716 176.600 0.187 0.000 1.050 141 K CA 0.977 57.406 56.287 0.236 0.000 0.938 141 K CB 0.064 32.621 32.500 0.094 0.000 0.718 141 K HN 0.208 nan 8.250 nan 0.000 0.442 142 H N 0.627 119.847 119.070 0.250 0.000 2.357 142 H HA -0.069 4.488 4.556 0.002 0.000 0.301 142 H C 2.228 177.740 175.328 0.306 0.000 1.082 142 H CA 1.452 57.668 56.048 0.279 0.000 1.342 142 H CB -0.137 29.855 29.762 0.384 0.000 1.389 142 H HN 0.226 nan 8.280 nan 0.000 0.511 143 I N -0.037 120.765 120.570 0.387 0.000 2.226 143 I HA -0.291 3.881 4.170 0.002 0.000 0.245 143 I C 2.652 178.942 176.117 0.288 0.000 1.100 143 I CA 1.256 62.735 61.300 0.299 0.000 1.374 143 I CB -0.267 37.864 38.000 0.217 0.000 1.057 143 I HN 0.297 nan 8.210 nan 0.000 0.413 144 W N 1.959 123.340 121.300 0.134 0.000 2.355 144 W HA -0.215 4.446 4.660 0.002 0.000 0.309 144 W C 2.286 178.856 176.519 0.085 0.000 1.206 144 W CA 1.404 58.802 57.345 0.090 0.000 1.284 144 W CB -0.537 28.954 29.460 0.052 0.000 1.145 144 W HN -0.014 nan 8.180 nan 0.000 0.502 145 M N -0.596 118.660 119.600 -0.572 0.000 2.086 145 M HA -0.141 4.341 4.480 0.002 0.000 0.261 145 M C 2.124 178.166 176.300 -0.430 0.000 1.067 145 M CA 1.806 56.617 55.300 -0.813 0.000 1.116 145 M CB -1.066 31.049 32.600 -0.808 0.000 1.348 145 M HN -0.074 nan 8.290 nan 0.000 0.407 146 F N 0.818 120.732 119.950 -0.061 0.000 2.216 146 F HA -0.138 4.390 4.527 0.002 0.000 0.300 146 F C 2.443 178.315 175.800 0.120 0.000 1.085 146 F CA 1.308 59.332 58.000 0.040 0.000 1.326 146 F CB -0.459 38.555 39.000 0.024 0.000 1.027 146 F HN 0.030 nan 8.300 nan 0.000 0.497 147 K N -0.066 120.457 120.400 0.205 0.000 2.097 147 K HA -0.064 4.258 4.320 0.002 0.000 0.205 147 K C 2.340 179.010 176.600 0.116 0.000 1.050 147 K CA 1.066 57.456 56.287 0.172 0.000 0.938 147 K CB -0.473 32.128 32.500 0.167 0.000 0.718 147 K HN 0.230 nan 8.250 nan 0.000 0.442 148 A N 1.193 124.035 122.820 0.036 0.000 1.933 148 A HA -0.183 4.139 4.320 0.002 0.000 0.218 148 A C 1.959 179.555 177.584 0.020 0.000 1.175 148 A CA 1.125 53.167 52.037 0.009 0.000 0.628 148 A CB -0.708 18.233 19.000 -0.098 0.000 0.814 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 F N 0.554 120.444 119.950 -0.101 0.000 2.120 149 F HA -0.141 4.388 4.527 0.003 0.000 0.300 149 F C 1.603 177.410 175.800 0.013 0.000 1.095 149 F CA 1.739 59.706 58.000 -0.055 0.000 1.249 149 F CB -0.180 38.786 39.000 -0.057 0.000 0.995 149 F HN 0.129 nan 8.300 nan 0.000 0.480 150 L N -0.266 120.954 121.223 -0.005 0.000 2.599 150 L HA 0.204 4.545 4.340 0.002 0.000 0.230 150 L C 1.704 178.530 176.870 -0.073 0.000 1.141 150 L CA 0.648 55.450 54.840 -0.064 0.000 0.877 150 L CB -0.808 41.323 42.059 0.120 0.000 1.009 150 L HN 0.455 nan 8.230 nan 0.000 0.447 151 G N -0.271 108.494 108.800 -0.059 0.000 2.141 151 G HA2 -0.209 3.752 3.960 0.002 0.000 0.242 151 G HA3 -0.209 3.752 3.960 0.002 0.000 0.242 151 G C 0.164 175.073 174.900 0.015 0.000 0.982 151 G CA -0.101 44.979 45.100 -0.034 0.000 0.662 151 G HN 0.168 nan 8.290 nan 0.000 0.527 152 K N -0.018 120.409 120.400 0.045 0.000 2.238 152 K HA 0.854 5.175 4.320 0.002 0.000 0.239 152 K C 0.524 177.184 176.600 0.100 0.000 0.987 152 K CA -0.055 56.272 56.287 0.066 0.000 0.857 152 K CB 1.689 34.231 32.500 0.070 0.000 1.154 152 K HN 0.630 nan 8.250 nan 0.000 0.439 153 A N 1.718 124.597 122.820 0.097 0.000 2.304 153 A HA 0.384 4.705 4.320 0.002 0.000 0.271 153 A C -1.620 176.049 177.584 0.142 0.000 1.091 153 A CA -1.116 50.994 52.037 0.122 0.000 0.812 153 A CB -0.122 18.928 19.000 0.084 0.000 1.056 153 A HN 0.365 nan 8.150 nan 0.000 0.489 154 P HA -0.141 nan 4.420 nan 0.000 0.214 154 P C 0.975 178.352 177.300 0.128 0.000 1.163 154 P CA 1.314 64.530 63.100 0.194 0.000 0.883 154 P CB 0.006 31.835 31.700 0.216 0.000 0.788 155 L N -2.345 118.934 121.223 0.094 0.000 2.591 155 L HA 0.115 4.456 4.340 0.002 0.000 0.228 155 L C 1.118 178.023 176.870 0.058 0.000 1.133 155 L CA 0.110 54.992 54.840 0.069 0.000 0.880 155 L CB -0.565 41.525 42.059 0.052 0.000 1.033 155 L HN -0.036 nan 8.230 nan 0.000 0.450 156 E N 0.000 120.238 120.200 0.063 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.729 29.700 0.049 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440