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 2awy_1_B DATA FIRST_RESID 4 DATA SEQUENCE DVLVKWSEDL ANLPSIDTQH KRLVDYINDL YRAARRRDMD KAREVFDALK DATA SEQUENCE NYAVEHFGYE ERLFADYAYP EATRHKEIHR RFVETVLKWE KQLAAGDPEV DATA SEQUENCE VMTTLRGLVD WLVNHIMKED KKYEAYLRER GVS 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.466 176.300 0.277 0.000 2.045 4 D CA 0.000 54.106 54.000 0.176 0.000 0.868 4 D CB 0.000 40.871 40.800 0.118 0.000 0.688 5 V N 3.405 123.454 119.914 0.225 0.000 2.448 5 V HA 0.448 4.569 4.120 0.001 0.000 0.295 5 V C 1.025 177.110 176.094 -0.016 0.000 1.025 5 V CA -0.509 61.868 62.300 0.129 0.000 0.859 5 V CB 1.690 33.555 31.823 0.071 0.000 0.988 5 V HN 0.435 nan 8.190 nan 0.000 0.431 6 L N 4.106 125.243 121.223 -0.143 0.000 2.316 6 L HA 0.353 4.694 4.340 0.001 0.000 0.207 6 L C 0.013 176.792 176.870 -0.153 0.000 1.070 6 L CA 0.982 55.603 54.840 -0.365 0.000 0.820 6 L CB 1.017 42.768 42.059 -0.514 0.000 0.992 6 L HN 0.465 nan 8.230 nan 0.000 0.466 7 V N 0.709 120.590 119.914 -0.055 0.000 2.577 7 V HA 0.304 4.424 4.120 0.001 0.000 0.303 7 V C -0.750 175.366 176.094 0.038 0.000 1.042 7 V CA -0.819 61.476 62.300 -0.009 0.000 0.872 7 V CB 1.767 33.601 31.823 0.019 0.000 0.998 7 V HN 0.033 nan 8.190 nan 0.000 0.423 8 K N 4.637 125.055 120.400 0.030 0.000 2.213 8 K HA 0.287 4.607 4.320 0.001 0.000 0.270 8 K C -0.512 176.145 176.600 0.095 0.000 1.002 8 K CA -0.490 55.838 56.287 0.069 0.000 0.868 8 K CB 0.840 33.362 32.500 0.037 0.000 1.093 8 K HN 0.728 nan 8.250 nan 0.000 0.454 9 W N 5.135 126.432 121.300 -0.006 0.000 2.264 9 W HA 0.131 4.791 4.660 0.000 0.000 0.331 9 W C -0.487 176.030 176.519 -0.002 0.000 1.364 9 W CA 0.458 57.803 57.345 -0.001 0.000 1.253 9 W CB 0.561 30.023 29.460 0.003 0.000 1.215 9 W HN 0.752 nan 8.180 nan 0.000 0.561 10 S N 3.039 118.375 115.700 -0.605 0.000 2.740 10 S HA 0.226 4.696 4.470 0.001 0.000 0.300 10 S C 0.340 174.639 174.600 -0.501 0.000 1.147 10 S CA -0.575 57.415 58.200 -0.351 0.000 0.871 10 S CB 1.929 64.988 63.200 -0.236 0.000 1.173 10 S HN 0.479 nan 8.310 nan 0.000 0.510 11 E N 0.558 120.645 120.200 -0.188 0.000 2.204 11 E HA -0.031 4.319 4.350 0.001 0.000 0.194 11 E C 0.949 177.444 176.600 -0.174 0.000 0.989 11 E CA 1.297 57.638 56.400 -0.099 0.000 0.824 11 E CB -0.467 29.223 29.700 -0.018 0.000 0.756 11 E HN 0.633 nan 8.360 nan 0.000 0.477 12 D N -0.231 120.031 120.400 -0.230 0.000 2.228 12 D HA -0.161 4.480 4.640 0.001 0.000 0.203 12 D C 1.330 177.462 176.300 -0.279 0.000 0.988 12 D CA 0.831 54.702 54.000 -0.214 0.000 0.864 12 D CB -0.013 40.662 40.800 -0.208 0.000 0.928 12 D HN 0.305 nan 8.370 nan 0.000 0.469 13 L N 0.119 121.043 121.223 -0.498 0.000 2.591 13 L HA 0.223 4.563 4.340 0.001 0.000 0.228 13 L C 0.968 177.691 176.870 -0.244 0.000 1.133 13 L CA -0.439 54.048 54.840 -0.587 0.000 0.880 13 L CB -0.139 41.158 42.059 -1.269 0.000 1.033 13 L HN -0.142 nan 8.230 nan 0.000 0.450 14 A N 0.721 123.508 122.820 -0.055 0.000 2.445 14 A HA 0.281 4.602 4.320 0.001 0.000 0.242 14 A C 0.175 177.869 177.584 0.184 0.000 1.075 14 A CA 0.272 52.444 52.037 0.225 0.000 0.777 14 A CB 0.472 19.574 19.000 0.170 0.000 1.013 14 A HN 0.383 nan 8.150 nan 0.000 0.493 15 N N 0.147 118.998 118.700 0.251 0.000 3.667 15 N HA 0.307 5.048 4.740 0.001 0.000 0.347 15 N C -0.919 174.705 175.510 0.190 0.000 1.550 15 N CA -0.575 52.593 53.050 0.196 0.000 0.731 15 N CB 0.117 38.761 38.487 0.261 0.000 2.741 15 N HN 0.496 nan 8.380 nan 0.000 0.555 16 L N 2.549 123.895 121.223 0.205 0.000 2.483 16 L HA 0.186 4.526 4.340 0.001 0.000 0.276 16 L C -0.986 175.966 176.870 0.137 0.000 1.213 16 L CA -1.115 53.821 54.840 0.159 0.000 0.843 16 L CB 0.385 42.547 42.059 0.172 0.000 1.107 16 L HN 0.538 nan 8.230 nan 0.000 0.487 17 P HA -0.215 nan 4.420 nan 0.000 0.214 17 P C 1.536 178.856 177.300 0.034 0.000 1.163 17 P CA 1.878 65.012 63.100 0.056 0.000 0.889 17 P CB -0.002 31.720 31.700 0.038 0.000 0.790 18 S N -0.661 115.072 115.700 0.055 0.000 2.400 18 S HA -0.120 4.350 4.470 0.001 0.000 0.232 18 S C 2.073 176.678 174.600 0.009 0.000 1.025 18 S CA 1.001 59.220 58.200 0.032 0.000 0.993 18 S CB -1.264 62.007 63.200 0.118 0.000 0.808 18 S HN -0.069 nan 8.310 nan 0.000 0.478 19 I N 2.508 123.136 120.570 0.096 0.000 2.439 19 I HA -0.052 4.118 4.170 0.001 0.000 0.251 19 I C 1.900 177.967 176.117 -0.083 0.000 1.139 19 I CA 1.086 62.418 61.300 0.054 0.000 1.438 19 I CB -1.403 36.724 38.000 0.212 0.000 1.085 19 I HN 0.233 nan 8.210 nan 0.000 0.427 20 D N 0.668 121.087 120.400 0.031 0.000 2.117 20 D HA -0.167 4.473 4.640 0.001 0.000 0.197 20 D C 2.296 178.464 176.300 -0.220 0.000 0.987 20 D CA 2.037 56.039 54.000 0.003 0.000 0.829 20 D CB -0.161 40.648 40.800 0.014 0.000 0.961 20 D HN 0.364 nan 8.370 nan 0.000 0.460 21 T N -1.677 112.771 114.554 -0.177 0.000 2.833 21 T HA -0.177 4.173 4.350 0.001 0.000 0.269 21 T C 1.835 176.444 174.700 -0.151 0.000 1.054 21 T CA 1.158 63.141 62.100 -0.196 0.000 1.135 21 T CB -0.222 68.561 68.868 -0.143 0.000 0.869 21 T HN 0.183 nan 8.240 nan 0.000 0.466 22 Q N -0.097 119.627 119.800 -0.127 0.000 2.062 22 Q HA -0.009 4.331 4.340 0.001 0.000 0.196 22 Q C 2.342 178.340 176.000 -0.003 0.000 0.967 22 Q CA 1.428 57.212 55.803 -0.031 0.000 0.832 22 Q CB -0.258 28.378 28.738 -0.170 0.000 0.899 22 Q HN 0.778 nan 8.270 nan 0.000 0.442 23 H N 0.623 119.644 119.070 -0.082 0.000 2.387 23 H HA -0.088 4.469 4.556 0.001 0.000 0.299 23 H C 1.972 177.351 175.328 0.084 0.000 1.099 23 H CA 0.934 57.025 56.048 0.071 0.000 1.315 23 H CB 0.235 30.208 29.762 0.350 0.000 1.380 23 H HN 0.086 nan 8.280 nan 0.000 0.513 24 K N 0.437 120.776 120.400 -0.101 0.000 2.097 24 K HA -0.148 4.172 4.320 0.001 0.000 0.206 24 K C 2.308 178.822 176.600 -0.144 0.000 1.049 24 K CA 0.863 56.991 56.287 -0.266 0.000 0.933 24 K CB -0.012 32.130 32.500 -0.597 0.000 0.717 24 K HN 0.159 nan 8.250 nan 0.000 0.442 25 R N 1.039 121.436 120.500 -0.172 0.000 2.092 25 R HA -0.058 4.282 4.340 0.001 0.000 0.231 25 R C 2.167 178.322 176.300 -0.242 0.000 1.119 25 R CA 0.930 56.825 56.100 -0.342 0.000 0.970 25 R CB -0.120 29.871 30.300 -0.516 0.000 0.864 25 R HN 0.123 nan 8.270 nan 0.000 0.440 26 L N -0.189 121.076 121.223 0.070 0.000 2.046 26 L HA -0.173 4.167 4.340 0.001 0.000 0.208 26 L C 2.310 179.299 176.870 0.199 0.000 1.077 26 L CA 1.028 56.017 54.840 0.248 0.000 0.747 26 L CB -0.296 41.945 42.059 0.303 0.000 0.896 26 L HN 0.102 nan 8.230 nan 0.000 0.432 27 V N -0.314 119.701 119.914 0.168 0.000 2.407 27 V HA -0.292 3.828 4.120 0.001 0.000 0.248 27 V C 2.040 178.189 176.094 0.092 0.000 1.055 27 V CA 1.814 64.213 62.300 0.165 0.000 1.049 27 V CB -0.520 31.448 31.823 0.241 0.000 0.662 27 V HN 0.440 nan 8.190 nan 0.000 0.455 28 D N -1.083 119.309 120.400 -0.013 0.000 2.178 28 D HA -0.164 4.476 4.640 0.001 0.000 0.201 28 D C 2.021 178.289 176.300 -0.052 0.000 0.980 28 D CA 1.413 55.358 54.000 -0.092 0.000 0.842 28 D CB -0.230 40.417 40.800 -0.254 0.000 0.948 28 D HN 0.580 nan 8.370 nan 0.000 0.472 29 Y N 0.515 120.799 120.300 -0.027 0.000 2.263 29 Y HA -0.048 4.503 4.550 0.000 0.000 0.292 29 Y C 2.468 178.391 175.900 0.037 0.000 1.130 29 Y CA 0.206 58.295 58.100 -0.019 0.000 1.179 29 Y CB 0.028 38.458 38.460 -0.050 0.000 0.998 29 Y HN -0.084 nan 8.280 nan 0.000 0.532 30 I N 0.256 120.961 120.570 0.225 0.000 2.286 30 I HA -0.354 3.816 4.170 0.001 0.000 0.248 30 I C 1.539 177.761 176.117 0.175 0.000 1.115 30 I CA 1.681 63.090 61.300 0.182 0.000 1.392 30 I CB -0.419 37.675 38.000 0.156 0.000 1.065 30 I HN 0.353 nan 8.210 nan 0.000 0.418 31 N N 0.366 119.157 118.700 0.151 0.000 2.270 31 N HA -0.163 4.577 4.740 0.001 0.000 0.181 31 N C 1.238 176.848 175.510 0.168 0.000 1.016 31 N CA 0.889 54.037 53.050 0.164 0.000 0.870 31 N CB 0.062 38.615 38.487 0.110 0.000 0.979 31 N HN 0.286 nan 8.380 nan 0.000 0.431 32 D N 0.698 121.180 120.400 0.137 0.000 2.183 32 D HA -0.091 4.550 4.640 0.001 0.000 0.203 32 D C 1.886 178.262 176.300 0.127 0.000 0.969 32 D CA 0.482 54.552 54.000 0.117 0.000 0.842 32 D CB -0.059 40.820 40.800 0.132 0.000 0.957 32 D HN 0.171 nan 8.370 nan 0.000 0.484 33 L N -0.042 121.280 121.223 0.165 0.000 2.095 33 L HA -0.111 4.229 4.340 0.001 0.000 0.204 33 L C 2.197 179.164 176.870 0.162 0.000 1.080 33 L CA 1.278 56.213 54.840 0.159 0.000 0.759 33 L CB -0.716 41.455 42.059 0.187 0.000 0.914 33 L HN -0.048 nan 8.230 nan 0.000 0.439 34 Y N 0.653 120.988 120.300 0.057 0.000 2.145 34 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 34 Y C 2.874 178.792 175.900 0.029 0.000 1.145 34 Y CA 2.212 60.335 58.100 0.038 0.000 1.148 34 Y CB -0.378 38.104 38.460 0.037 0.000 0.981 34 Y HN 0.238 nan 8.280 nan 0.000 0.507 35 R N 0.267 120.734 120.500 -0.055 0.000 2.096 35 R HA -0.151 4.189 4.340 0.001 0.000 0.235 35 R C 2.294 178.521 176.300 -0.122 0.000 1.127 35 R CA 1.370 57.380 56.100 -0.151 0.000 0.968 35 R CB -0.548 29.735 30.300 -0.028 0.000 0.861 35 R HN 0.421 nan 8.270 nan 0.000 0.440 36 A N 0.457 123.251 122.820 -0.043 0.000 1.930 36 A HA -0.041 4.280 4.320 0.001 0.000 0.217 36 A C 2.306 179.859 177.584 -0.052 0.000 1.175 36 A CA 1.493 53.514 52.037 -0.026 0.000 0.627 36 A CB -0.631 18.380 19.000 0.019 0.000 0.815 36 A HN 0.539 nan 8.150 nan 0.000 0.443 37 A N -0.441 122.338 122.820 -0.067 0.000 1.897 37 A HA -0.087 4.233 4.320 0.001 0.000 0.215 37 A C 2.192 179.699 177.584 -0.128 0.000 1.181 37 A CA 1.136 53.131 52.037 -0.071 0.000 0.620 37 A CB -0.404 18.583 19.000 -0.022 0.000 0.821 37 A HN 0.384 nan 8.150 nan 0.000 0.443 38 R N -0.247 120.102 120.500 -0.252 0.000 2.120 38 R HA -0.037 4.303 4.340 0.001 0.000 0.234 38 R C 1.813 178.030 176.300 -0.139 0.000 1.123 38 R CA 1.223 57.173 56.100 -0.249 0.000 0.975 38 R CB -0.372 29.688 30.300 -0.400 0.000 0.866 38 R HN 0.511 nan 8.270 nan 0.000 0.446 39 R N 0.408 120.840 120.500 -0.114 0.000 2.313 39 R HA 0.092 4.432 4.340 0.001 0.000 0.199 39 R C 0.005 176.275 176.300 -0.050 0.000 0.958 39 R CA -0.163 55.895 56.100 -0.070 0.000 1.047 39 R CB 0.234 30.501 30.300 -0.056 0.000 0.955 39 R HN -0.025 nan 8.270 nan 0.000 0.481 40 R N 0.606 121.074 120.500 -0.053 0.000 3.758 40 R HA -0.171 4.170 4.340 0.001 0.000 0.299 40 R C -0.776 175.508 176.300 -0.027 0.000 1.182 40 R CA 0.827 56.905 56.100 -0.036 0.000 0.809 40 R CB -2.648 27.633 30.300 -0.031 0.000 1.249 40 R HN 0.253 nan 8.270 nan 0.000 0.497 41 D N 0.739 121.124 120.400 -0.025 0.000 2.518 41 D HA 0.185 4.826 4.640 0.001 0.000 0.230 41 D C 1.355 177.649 176.300 -0.010 0.000 1.138 41 D CA -0.424 53.567 54.000 -0.015 0.000 0.964 41 D CB 0.377 41.169 40.800 -0.013 0.000 1.011 41 D HN -0.090 nan 8.370 nan 0.000 0.517 42 M N 1.145 120.737 119.600 -0.012 0.000 2.267 42 M HA -0.128 4.352 4.480 0.001 0.000 0.263 42 M C 1.067 177.365 176.300 -0.004 0.000 1.063 42 M CA 1.028 56.321 55.300 -0.012 0.000 1.090 42 M CB -0.342 32.247 32.600 -0.018 0.000 1.392 42 M HN 0.355 nan 8.290 nan 0.000 0.422 43 D N 0.055 120.455 120.400 -0.001 0.000 2.117 43 D HA -0.152 4.489 4.640 0.001 0.000 0.198 43 D C 1.988 178.298 176.300 0.015 0.000 0.982 43 D CA 1.161 55.164 54.000 0.005 0.000 0.828 43 D CB -0.046 40.756 40.800 0.004 0.000 0.967 43 D HN 0.208 nan 8.370 nan 0.000 0.464 44 K N 1.386 121.795 120.400 0.015 0.000 2.057 44 K HA -0.057 4.263 4.320 0.001 0.000 0.207 44 K C 1.846 178.471 176.600 0.042 0.000 1.049 44 K CA 1.407 57.709 56.287 0.025 0.000 0.931 44 K CB -0.453 32.057 32.500 0.017 0.000 0.714 44 K HN 0.001 nan 8.250 nan 0.000 0.440 45 A N 0.970 123.812 122.820 0.037 0.000 1.858 45 A HA -0.172 4.149 4.320 0.001 0.000 0.216 45 A C 2.174 179.812 177.584 0.091 0.000 1.190 45 A CA 1.831 53.904 52.037 0.060 0.000 0.617 45 A CB -0.572 18.445 19.000 0.029 0.000 0.827 45 A HN 0.364 nan 8.150 nan 0.000 0.443 46 R N -0.710 119.822 120.500 0.053 0.000 2.105 46 R HA -0.165 4.175 4.340 0.001 0.000 0.239 46 R C 2.321 178.685 176.300 0.107 0.000 1.135 46 R CA 1.515 57.655 56.100 0.067 0.000 0.967 46 R CB -0.315 29.996 30.300 0.018 0.000 0.861 46 R HN 0.813 nan 8.270 nan 0.000 0.442 47 E N 0.544 120.785 120.200 0.069 0.000 2.051 47 E HA -0.160 4.190 4.350 0.001 0.000 0.192 47 E C 1.887 178.517 176.600 0.050 0.000 0.991 47 E CA 1.327 57.759 56.400 0.054 0.000 0.799 47 E CB 0.188 29.910 29.700 0.038 0.000 0.748 47 E HN 0.096 nan 8.360 nan 0.000 0.449 48 V N 0.826 120.781 119.914 0.068 0.000 2.307 48 V HA -0.215 3.905 4.120 0.001 0.000 0.245 48 V C 2.127 178.220 176.094 -0.002 0.000 1.045 48 V CA 1.860 64.188 62.300 0.046 0.000 1.024 48 V CB -0.705 31.179 31.823 0.102 0.000 0.651 48 V HN 0.350 nan 8.190 nan 0.000 0.449 49 F N 1.794 121.721 119.950 -0.038 0.000 2.120 49 F HA -0.283 4.245 4.527 0.001 0.000 0.300 49 F C 2.202 177.955 175.800 -0.077 0.000 1.095 49 F CA 2.361 60.339 58.000 -0.038 0.000 1.249 49 F CB -0.351 38.645 39.000 -0.005 0.000 0.995 49 F HN 0.301 nan 8.300 nan 0.000 0.480 50 D N 0.038 120.490 120.400 0.087 0.000 2.097 50 D HA -0.198 4.442 4.640 0.001 0.000 0.195 50 D C 2.230 178.417 176.300 -0.189 0.000 0.989 50 D CA 1.560 55.552 54.000 -0.013 0.000 0.827 50 D CB -0.387 40.439 40.800 0.043 0.000 0.966 50 D HN 0.321 nan 8.370 nan 0.000 0.456 51 A N 0.454 123.131 122.820 -0.239 0.000 1.902 51 A HA -0.116 4.204 4.320 0.001 0.000 0.217 51 A C 2.401 179.553 177.584 -0.719 0.000 1.181 51 A CA 1.365 53.158 52.037 -0.405 0.000 0.623 51 A CB -1.021 17.736 19.000 -0.404 0.000 0.818 51 A HN 0.452 nan 8.150 nan 0.000 0.443 52 L N -0.499 120.254 121.223 -0.784 0.000 2.017 52 L HA -0.218 4.122 4.340 0.001 0.000 0.208 52 L C 2.559 179.179 176.870 -0.416 0.000 1.073 52 L CA 2.454 56.889 54.840 -0.676 0.000 0.745 52 L CB -0.355 41.441 42.059 -0.440 0.000 0.894 52 L HN 0.508 nan 8.230 nan 0.000 0.432 53 K N -0.133 119.970 120.400 -0.495 0.000 2.032 53 K HA -0.223 4.097 4.320 0.001 0.000 0.209 53 K C 1.833 178.287 176.600 -0.243 0.000 1.048 53 K CA 1.920 57.971 56.287 -0.393 0.000 0.927 53 K CB -0.120 32.140 32.500 -0.399 0.000 0.712 53 K HN 0.416 nan 8.250 nan 0.000 0.441 54 N N 0.075 118.659 118.700 -0.195 0.000 2.120 54 N HA -0.192 4.548 4.740 0.001 0.000 0.188 54 N C 1.681 177.143 175.510 -0.080 0.000 1.024 54 N CA 1.140 54.121 53.050 -0.115 0.000 0.852 54 N CB -0.492 37.950 38.487 -0.075 0.000 1.003 54 N HN 0.305 nan 8.380 nan 0.000 0.424 55 Y N 1.540 121.725 120.300 -0.192 0.000 2.242 55 Y HA -0.021 4.530 4.550 0.002 0.000 0.291 55 Y C 2.271 178.099 175.900 -0.119 0.000 1.137 55 Y CA 1.164 59.210 58.100 -0.090 0.000 1.181 55 Y CB -0.324 38.159 38.460 0.037 0.000 0.989 55 Y HN 0.066 nan 8.280 nan 0.000 0.527 56 A N -0.579 122.150 122.820 -0.151 0.000 1.883 56 A HA -0.187 4.133 4.320 0.001 0.000 0.217 56 A C 2.336 179.475 177.584 -0.742 0.000 1.186 56 A CA 2.150 53.922 52.037 -0.441 0.000 0.624 56 A CB -1.369 17.383 19.000 -0.414 0.000 0.822 56 A HN 0.293 nan 8.150 nan 0.000 0.444 57 V N 0.360 120.016 119.914 -0.431 0.000 2.332 57 V HA -0.305 3.815 4.120 0.001 0.000 0.248 57 V C 2.406 178.403 176.094 -0.162 0.000 1.055 57 V CA 2.421 64.591 62.300 -0.216 0.000 1.038 57 V CB -0.899 30.867 31.823 -0.094 0.000 0.651 57 V HN 0.661 nan 8.190 nan 0.000 0.450 58 E N -0.779 119.289 120.200 -0.220 0.000 2.152 58 E HA -0.229 4.122 4.350 0.001 0.000 0.192 58 E C 2.136 178.607 176.600 -0.215 0.000 0.983 58 E CA 1.245 57.527 56.400 -0.197 0.000 0.818 58 E CB -0.225 29.338 29.700 -0.229 0.000 0.758 58 E HN 0.790 nan 8.360 nan 0.000 0.467 59 H N 0.592 119.398 119.070 -0.439 0.000 2.326 59 H HA -0.075 4.481 4.556 0.001 0.000 0.301 59 H C 1.678 177.005 175.328 -0.000 0.000 1.081 59 H CA 1.556 57.425 56.048 -0.298 0.000 1.334 59 H CB -0.484 29.081 29.762 -0.328 0.000 1.385 59 H HN 0.125 nan 8.280 nan 0.000 0.504 60 F N 0.051 119.752 119.950 -0.416 0.000 2.126 60 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 60 F C 2.791 178.440 175.800 -0.251 0.000 1.096 60 F CA 0.455 58.160 58.000 -0.492 0.000 1.255 60 F CB -0.427 38.359 39.000 -0.357 0.000 0.997 60 F HN 0.421 nan 8.300 nan 0.000 0.479 61 G N -1.044 107.778 108.800 0.037 0.000 2.422 61 G HA2 -0.336 3.624 3.960 0.001 0.000 0.218 61 G HA3 -0.336 3.624 3.960 0.001 0.000 0.218 61 G C 1.315 176.179 174.900 -0.059 0.000 1.146 61 G CA 0.682 45.780 45.100 -0.003 0.000 0.769 61 G HN 0.416 nan 8.290 nan 0.000 0.547 62 Y N 1.024 121.208 120.300 -0.193 0.000 2.200 62 Y HA 0.007 4.556 4.550 -0.000 0.000 0.290 62 Y C 2.702 178.409 175.900 -0.322 0.000 1.137 62 Y CA 1.989 59.970 58.100 -0.198 0.000 1.163 62 Y CB -0.044 38.330 38.460 -0.143 0.000 0.988 62 Y HN 0.307 nan 8.280 nan 0.000 0.518 63 E N 0.039 120.002 120.200 -0.394 0.000 2.051 63 E HA -0.238 4.113 4.350 0.001 0.000 0.192 63 E C 2.027 177.799 176.600 -1.379 0.000 0.991 63 E CA 1.581 57.481 56.400 -0.833 0.000 0.799 63 E CB -0.094 29.221 29.700 -0.642 0.000 0.748 63 E HN 0.611 nan 8.360 nan 0.000 0.449 64 E N 0.088 119.752 120.200 -0.894 0.000 2.153 64 E HA -0.204 4.146 4.350 0.001 0.000 0.194 64 E C 2.031 178.408 176.600 -0.372 0.000 0.988 64 E CA 0.653 56.662 56.400 -0.653 0.000 0.811 64 E CB 0.059 29.659 29.700 -0.167 0.000 0.746 64 E HN -0.062 nan 8.360 nan 0.000 0.466 65 R N 0.930 121.221 120.500 -0.348 0.000 2.115 65 R HA -0.045 4.295 4.340 0.001 0.000 0.226 65 R C 1.873 178.047 176.300 -0.210 0.000 1.100 65 R CA 1.106 57.073 56.100 -0.221 0.000 0.980 65 R CB -0.423 29.752 30.300 -0.207 0.000 0.875 65 R HN 0.181 nan 8.270 nan 0.000 0.445 66 L N -0.620 120.378 121.223 -0.375 0.000 2.093 66 L HA -0.083 4.258 4.340 0.001 0.000 0.208 66 L C 2.205 179.162 176.870 0.145 0.000 1.085 66 L CA 1.333 56.075 54.840 -0.164 0.000 0.755 66 L CB -0.476 41.329 42.059 -0.423 0.000 0.904 66 L HN 0.200 nan 8.230 nan 0.000 0.435 67 F N 0.004 119.887 119.950 -0.112 0.000 2.126 67 F HA -0.269 4.258 4.527 0.001 0.000 0.299 67 F C 2.684 178.528 175.800 0.074 0.000 1.096 67 F CA 0.438 58.435 58.000 -0.005 0.000 1.255 67 F CB -0.335 38.650 39.000 -0.024 0.000 0.997 67 F HN 0.119 nan 8.300 nan 0.000 0.479 68 A N 0.481 123.426 122.820 0.208 0.000 1.841 68 A HA -0.190 4.131 4.320 0.001 0.000 0.214 68 A C 1.767 179.379 177.584 0.047 0.000 1.195 68 A CA 1.916 54.015 52.037 0.104 0.000 0.611 68 A CB -0.895 18.128 19.000 0.038 0.000 0.835 68 A HN 0.219 nan 8.150 nan 0.000 0.443 69 D N -1.180 119.211 120.400 -0.015 0.000 2.158 69 D HA -0.164 4.476 4.640 0.001 0.000 0.197 69 D C 0.948 177.015 176.300 -0.390 0.000 0.995 69 D CA 1.523 55.389 54.000 -0.223 0.000 0.846 69 D CB -0.321 40.299 40.800 -0.299 0.000 0.941 69 D HN 0.659 nan 8.370 nan 0.000 0.456 70 Y N -0.726 119.641 120.300 0.111 0.000 2.555 70 Y HA 0.509 5.061 4.550 0.002 0.000 0.259 70 Y C 0.953 177.031 175.900 0.297 0.000 1.179 70 Y CA -0.046 58.166 58.100 0.187 0.000 1.230 70 Y CB 0.072 38.662 38.460 0.217 0.000 1.146 70 Y HN -0.085 nan 8.280 nan 0.000 0.526 71 A N -0.249 122.741 122.820 0.283 0.000 2.739 71 A HA -0.339 3.982 4.320 0.001 0.000 0.296 71 A C -0.106 177.596 177.584 0.195 0.000 1.488 71 A CA 0.278 52.442 52.037 0.213 0.000 0.746 71 A CB -2.815 16.285 19.000 0.166 0.000 1.047 71 A HN 0.468 nan 8.150 nan 0.000 0.477 72 Y N 0.096 120.386 120.300 -0.017 0.000 2.729 72 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 72 Y C -0.989 174.682 175.900 -0.382 0.000 1.208 72 Y CA -0.585 57.252 58.100 -0.438 0.000 1.521 72 Y CB 0.493 38.684 38.460 -0.448 0.000 1.233 72 Y HN 0.284 nan 8.280 nan 0.000 0.539 73 P HA -0.149 nan 4.420 nan 0.000 0.219 73 P C 0.466 177.366 177.300 -0.666 0.000 1.146 73 P CA 1.512 64.265 63.100 -0.578 0.000 0.808 73 P CB 0.414 31.826 31.700 -0.479 0.000 0.779 74 E N -1.353 118.114 120.200 -1.221 0.000 2.451 74 E HA 0.238 4.589 4.350 0.001 0.000 0.194 74 E C 1.635 177.956 176.600 -0.466 0.000 1.027 74 E CA -0.161 55.771 56.400 -0.781 0.000 0.914 74 E CB -0.417 28.857 29.700 -0.711 0.000 1.054 74 E HN 0.097 nan 8.360 nan 0.000 0.461 75 A N 0.512 123.099 122.820 -0.388 0.000 1.948 75 A HA -0.218 4.102 4.320 0.001 0.000 0.220 75 A C 2.302 179.892 177.584 0.010 0.000 1.177 75 A CA 2.135 54.089 52.037 -0.137 0.000 0.636 75 A CB -0.643 18.390 19.000 0.055 0.000 0.815 75 A HN 0.223 nan 8.150 nan 0.000 0.449 76 T N -0.553 113.978 114.554 -0.039 0.000 2.674 76 T HA -0.139 4.212 4.350 0.001 0.000 0.265 76 T C 2.099 176.805 174.700 0.012 0.000 1.039 76 T CA 1.646 63.745 62.100 -0.002 0.000 1.150 76 T CB -0.226 68.624 68.868 -0.031 0.000 0.864 76 T HN 0.546 nan 8.240 nan 0.000 0.427 77 R N -0.276 120.212 120.500 -0.021 0.000 2.092 77 R HA -0.051 4.289 4.340 0.001 0.000 0.231 77 R C 2.389 178.709 176.300 0.035 0.000 1.119 77 R CA 1.399 57.494 56.100 -0.008 0.000 0.970 77 R CB -0.368 29.904 30.300 -0.047 0.000 0.864 77 R HN 0.577 nan 8.270 nan 0.000 0.440 78 H N 0.574 119.616 119.070 -0.047 0.000 2.389 78 H HA -0.072 4.485 4.556 0.001 0.000 0.299 78 H C 2.129 177.357 175.328 -0.166 0.000 1.081 78 H CA 1.503 57.524 56.048 -0.045 0.000 1.345 78 H CB 0.288 30.064 29.762 0.023 0.000 1.393 78 H HN -0.001 nan 8.280 nan 0.000 0.520 79 K N 0.262 120.749 120.400 0.145 0.000 2.057 79 K HA -0.197 4.124 4.320 0.001 0.000 0.207 79 K C 2.148 178.784 176.600 0.059 0.000 1.049 79 K CA 1.682 58.024 56.287 0.093 0.000 0.931 79 K CB 0.095 32.674 32.500 0.133 0.000 0.714 79 K HN 0.159 nan 8.250 nan 0.000 0.440 80 E N 0.994 121.227 120.200 0.055 0.000 2.153 80 E HA -0.135 4.215 4.350 0.001 0.000 0.194 80 E C 1.669 178.309 176.600 0.067 0.000 0.988 80 E CA 1.261 57.692 56.400 0.052 0.000 0.811 80 E CB -0.133 29.590 29.700 0.039 0.000 0.746 80 E HN 0.402 nan 8.360 nan 0.000 0.466 81 I N -0.353 120.257 120.570 0.067 0.000 2.252 81 I HA -0.253 3.918 4.170 0.001 0.000 0.245 81 I C 2.135 178.364 176.117 0.187 0.000 1.102 81 I CA 1.330 62.717 61.300 0.145 0.000 1.385 81 I CB -0.363 37.722 38.000 0.142 0.000 1.064 81 I HN 0.262 nan 8.210 nan 0.000 0.414 82 H N -0.120 118.920 119.070 -0.050 0.000 2.326 82 H HA -0.127 4.428 4.556 -0.000 0.000 0.301 82 H C 2.454 177.692 175.328 -0.151 0.000 1.081 82 H CA 0.834 56.592 56.048 -0.483 0.000 1.334 82 H CB 0.048 29.355 29.762 -0.757 0.000 1.385 82 H HN 0.163 nan 8.280 nan 0.000 0.504 83 R N 1.215 121.777 120.500 0.102 0.000 2.083 83 R HA -0.132 4.208 4.340 0.001 0.000 0.237 83 R C 2.283 178.608 176.300 0.042 0.000 1.137 83 R CA 1.379 57.528 56.100 0.081 0.000 0.951 83 R CB 0.005 30.345 30.300 0.066 0.000 0.851 83 R HN 0.332 nan 8.270 nan 0.000 0.434 84 R N -0.822 119.709 120.500 0.051 0.000 2.092 84 R HA -0.148 4.193 4.340 0.001 0.000 0.231 84 R C 2.188 178.464 176.300 -0.040 0.000 1.119 84 R CA 1.427 57.539 56.100 0.020 0.000 0.970 84 R CB -0.424 29.916 30.300 0.067 0.000 0.864 84 R HN 0.214 nan 8.270 nan 0.000 0.440 85 F N 1.321 121.134 119.950 -0.229 0.000 2.186 85 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 85 F C 1.981 177.566 175.800 -0.358 0.000 1.090 85 F CA 0.972 58.658 58.000 -0.524 0.000 1.307 85 F CB -0.230 38.119 39.000 -1.086 0.000 1.019 85 F HN -0.294 nan 8.300 nan 0.000 0.489 86 V N 0.524 120.306 119.914 -0.221 0.000 2.295 86 V HA -0.296 3.824 4.120 0.001 0.000 0.246 86 V C 2.319 178.235 176.094 -0.297 0.000 1.049 86 V CA 2.270 64.425 62.300 -0.241 0.000 1.024 86 V CB -0.767 31.053 31.823 -0.006 0.000 0.648 86 V HN 0.324 nan 8.190 nan 0.000 0.447 87 E N -0.003 120.066 120.200 -0.217 0.000 2.085 87 E HA -0.212 4.138 4.350 0.001 0.000 0.194 87 E C 2.313 178.720 176.600 -0.320 0.000 0.994 87 E CA 1.880 58.161 56.400 -0.199 0.000 0.801 87 E CB -0.332 29.288 29.700 -0.132 0.000 0.743 87 E HN 0.580 nan 8.360 nan 0.000 0.453 88 T N 0.854 115.128 114.554 -0.468 0.000 2.788 88 T HA -0.121 4.229 4.350 0.001 0.000 0.268 88 T C 2.059 176.174 174.700 -0.976 0.000 1.044 88 T CA 0.917 62.583 62.100 -0.723 0.000 1.139 88 T CB -0.120 68.274 68.868 -0.790 0.000 0.867 88 T HN -0.021 nan 8.240 nan 0.000 0.454 89 V N 1.251 120.648 119.914 -0.862 0.000 2.358 89 V HA -0.060 4.060 4.120 0.001 0.000 0.246 89 V C 2.439 178.517 176.094 -0.027 0.000 1.047 89 V CA 1.276 63.313 62.300 -0.437 0.000 1.035 89 V CB -0.563 30.943 31.823 -0.529 0.000 0.658 89 V HN 0.444 nan 8.190 nan 0.000 0.452 90 L N -0.134 121.011 121.223 -0.131 0.000 2.083 90 L HA -0.218 4.122 4.340 0.001 0.000 0.209 90 L C 2.587 179.441 176.870 -0.026 0.000 1.083 90 L CA 1.822 56.648 54.840 -0.024 0.000 0.752 90 L CB -0.555 41.465 42.059 -0.065 0.000 0.899 90 L HN 0.324 nan 8.230 nan 0.000 0.433 91 K N -0.499 119.827 120.400 -0.123 0.000 2.057 91 K HA -0.210 4.111 4.320 0.001 0.000 0.206 91 K C 2.114 178.723 176.600 0.015 0.000 1.050 91 K CA 1.363 57.592 56.287 -0.097 0.000 0.935 91 K CB -0.124 32.262 32.500 -0.189 0.000 0.715 91 K HN 0.238 nan 8.250 nan 0.000 0.439 92 W N 1.743 123.006 121.300 -0.061 0.000 2.374 92 W HA -0.123 4.538 4.660 0.001 0.000 0.288 92 W C 1.927 178.248 176.519 -0.329 0.000 1.218 92 W CA 0.973 58.238 57.345 -0.134 0.000 1.245 92 W CB -0.748 28.680 29.460 -0.053 0.000 1.126 92 W HN 0.371 nan 8.180 nan 0.000 0.545 93 E N 0.714 120.878 120.200 -0.060 0.000 2.118 93 E HA -0.210 4.141 4.350 0.001 0.000 0.195 93 E C 1.956 178.471 176.600 -0.141 0.000 0.992 93 E CA 1.644 57.895 56.400 -0.247 0.000 0.804 93 E CB -0.006 29.758 29.700 0.106 0.000 0.741 93 E HN 0.163 nan 8.360 nan 0.000 0.458 94 K N -0.124 120.244 120.400 -0.053 0.000 2.148 94 K HA -0.113 4.207 4.320 0.001 0.000 0.204 94 K C 2.281 178.853 176.600 -0.046 0.000 1.050 94 K CA 0.877 57.141 56.287 -0.038 0.000 0.942 94 K CB 0.013 32.504 32.500 -0.016 0.000 0.724 94 K HN 0.135 nan 8.250 nan 0.000 0.446 95 Q N 0.797 120.572 119.800 -0.042 0.000 2.167 95 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 95 Q C 2.119 178.069 176.000 -0.083 0.000 0.970 95 Q CA 1.078 56.858 55.803 -0.040 0.000 0.855 95 Q CB -0.087 28.648 28.738 -0.006 0.000 0.911 95 Q HN 0.397 nan 8.270 nan 0.000 0.438 96 L N -0.074 121.060 121.223 -0.149 0.000 2.275 96 L HA -0.079 4.261 4.340 0.001 0.000 0.215 96 L C 2.357 179.167 176.870 -0.101 0.000 1.119 96 L CA 0.620 55.361 54.840 -0.165 0.000 0.790 96 L CB -0.650 41.234 42.059 -0.291 0.000 0.919 96 L HN 0.077 nan 8.230 nan 0.000 0.443 97 A N 0.436 123.209 122.820 -0.079 0.000 1.908 97 A HA -0.097 4.224 4.320 0.001 0.000 0.218 97 A C 2.126 179.688 177.584 -0.037 0.000 1.181 97 A CA 1.967 53.976 52.037 -0.048 0.000 0.627 97 A CB -0.349 18.630 19.000 -0.035 0.000 0.818 97 A HN 0.400 nan 8.150 nan 0.000 0.445 98 A N -1.176 121.623 122.820 -0.036 0.000 2.538 98 A HA 0.556 4.877 4.320 0.001 0.000 0.269 98 A C 1.013 178.579 177.584 -0.030 0.000 1.231 98 A CA 0.536 52.557 52.037 -0.027 0.000 0.948 98 A CB -0.441 18.547 19.000 -0.020 0.000 1.110 98 A HN 0.728 nan 8.150 nan 0.000 0.529 99 G N 0.159 108.934 108.800 -0.042 0.000 2.502 99 G HA2 0.493 4.453 3.960 0.001 0.000 0.305 99 G HA3 0.493 4.453 3.960 0.001 0.000 0.305 99 G C -0.671 174.206 174.900 -0.038 0.000 1.190 99 G CA -0.068 45.007 45.100 -0.043 0.000 0.933 99 G HN 0.386 nan 8.290 nan 0.000 0.503 100 D N -0.707 119.673 120.400 -0.034 0.000 2.449 100 D HA 0.445 5.085 4.640 0.001 0.000 0.250 100 D C -2.152 174.130 176.300 -0.030 0.000 1.050 100 D CA -1.920 52.064 54.000 -0.028 0.000 1.024 100 D CB 0.979 41.767 40.800 -0.021 0.000 1.218 100 D HN 0.071 nan 8.370 nan 0.000 0.566 101 P HA -0.234 nan 4.420 nan 0.000 0.218 101 P C 0.940 178.230 177.300 -0.017 0.000 1.150 101 P CA 1.485 64.571 63.100 -0.023 0.000 0.841 101 P CB 0.146 31.831 31.700 -0.025 0.000 0.784 102 E N -0.692 119.498 120.200 -0.017 0.000 2.031 102 E HA -0.115 4.236 4.350 0.001 0.000 0.193 102 E C 2.163 178.748 176.600 -0.026 0.000 0.994 102 E CA 1.057 57.449 56.400 -0.013 0.000 0.800 102 E CB -1.314 28.380 29.700 -0.011 0.000 0.752 102 E HN 0.133 nan 8.360 nan 0.000 0.447 103 V N 1.619 121.510 119.914 -0.039 0.000 2.332 103 V HA -0.227 3.894 4.120 0.001 0.000 0.248 103 V C 2.645 178.683 176.094 -0.092 0.000 1.055 103 V CA 1.473 63.736 62.300 -0.062 0.000 1.038 103 V CB -0.613 31.172 31.823 -0.065 0.000 0.651 103 V HN 0.055 nan 8.190 nan 0.000 0.450 104 V N -0.637 119.233 119.914 -0.073 0.000 2.392 104 V HA -0.304 3.816 4.120 0.001 0.000 0.249 104 V C 2.493 178.558 176.094 -0.047 0.000 1.059 104 V CA 1.876 64.135 62.300 -0.069 0.000 1.051 104 V CB -0.643 31.166 31.823 -0.024 0.000 0.658 104 V HN 0.424 nan 8.190 nan 0.000 0.455 105 M N -0.333 119.258 119.600 -0.014 0.000 2.159 105 M HA -0.121 4.359 4.480 0.001 0.000 0.263 105 M C 2.232 178.509 176.300 -0.039 0.000 1.063 105 M CA 1.784 57.094 55.300 0.018 0.000 1.110 105 M CB -1.692 30.936 32.600 0.047 0.000 1.374 105 M HN 0.378 nan 8.290 nan 0.000 0.411 106 T N 0.385 114.893 114.554 -0.076 0.000 2.904 106 T HA -0.071 4.279 4.350 0.001 0.000 0.267 106 T C 1.833 176.394 174.700 -0.232 0.000 1.059 106 T CA 1.680 63.717 62.100 -0.104 0.000 1.137 106 T CB -0.172 68.649 68.868 -0.079 0.000 0.879 106 T HN 0.404 nan 8.240 nan 0.000 0.467 107 T N 2.398 116.754 114.554 -0.331 0.000 2.701 107 T HA 0.100 4.451 4.350 0.001 0.000 0.263 107 T C 1.999 176.419 174.700 -0.468 0.000 1.040 107 T CA 0.706 62.414 62.100 -0.654 0.000 1.147 107 T CB -0.467 68.093 68.868 -0.514 0.000 0.865 107 T HN 0.207 nan 8.240 nan 0.000 0.426 108 L N 0.466 121.582 121.223 -0.180 0.000 2.043 108 L HA -0.152 4.188 4.340 0.001 0.000 0.212 108 L C 2.899 179.739 176.870 -0.051 0.000 1.075 108 L CA 1.492 56.302 54.840 -0.050 0.000 0.752 108 L CB -0.381 41.697 42.059 0.032 0.000 0.891 108 L HN 0.184 nan 8.230 nan 0.000 0.432 109 R N -0.789 119.669 120.500 -0.071 0.000 2.148 109 R HA -0.079 4.262 4.340 0.001 0.000 0.223 109 R C 2.256 178.563 176.300 0.012 0.000 1.088 109 R CA 0.953 57.038 56.100 -0.026 0.000 0.985 109 R CB -0.408 29.879 30.300 -0.022 0.000 0.880 109 R HN 0.433 nan 8.270 nan 0.000 0.451 110 G N 0.739 109.490 108.800 -0.082 0.000 2.396 110 G HA2 -0.167 3.793 3.960 0.001 0.000 0.214 110 G HA3 -0.167 3.793 3.960 0.001 0.000 0.214 110 G C 1.397 176.472 174.900 0.291 0.000 1.166 110 G CA 0.122 45.256 45.100 0.057 0.000 0.793 110 G HN 0.095 nan 8.290 nan 0.000 0.533 111 L N 0.269 121.550 121.223 0.098 0.000 2.017 111 L HA -0.081 4.259 4.340 0.001 0.000 0.208 111 L C 3.008 180.098 176.870 0.367 0.000 1.073 111 L CA 0.543 55.636 54.840 0.423 0.000 0.745 111 L CB -0.467 41.766 42.059 0.290 0.000 0.894 111 L HN 0.077 nan 8.230 nan 0.000 0.432 112 V N -0.074 119.960 119.914 0.200 0.000 2.295 112 V HA -0.320 3.801 4.120 0.001 0.000 0.246 112 V C 2.070 178.249 176.094 0.142 0.000 1.049 112 V CA 2.092 64.476 62.300 0.140 0.000 1.024 112 V CB -0.544 31.312 31.823 0.055 0.000 0.648 112 V HN 0.430 nan 8.190 nan 0.000 0.447 113 D N -1.380 119.118 120.400 0.164 0.000 2.104 113 D HA -0.230 4.410 4.640 0.001 0.000 0.194 113 D C 1.659 178.057 176.300 0.164 0.000 0.994 113 D CA 1.577 55.664 54.000 0.146 0.000 0.830 113 D CB -0.277 40.627 40.800 0.173 0.000 0.959 113 D HN 0.636 nan 8.370 nan 0.000 0.452 114 W N 0.578 121.948 121.300 0.117 0.000 2.379 114 W HA -0.074 4.586 4.660 0.000 0.000 0.307 114 W C 2.059 178.542 176.519 -0.060 0.000 1.200 114 W CA 0.712 58.070 57.345 0.021 0.000 1.297 114 W CB -0.508 28.936 29.460 -0.027 0.000 1.140 114 W HN -0.030 nan 8.180 nan 0.000 0.507 115 L N 0.219 121.592 121.223 0.250 0.000 1.989 115 L HA -0.225 4.115 4.340 0.001 0.000 0.211 115 L C 2.397 179.217 176.870 -0.085 0.000 1.071 115 L CA 2.118 57.036 54.840 0.131 0.000 0.749 115 L CB -1.413 40.799 42.059 0.254 0.000 0.890 115 L HN -0.054 nan 8.230 nan 0.000 0.431 116 V N 0.068 119.946 119.914 -0.060 0.000 2.287 116 V HA -0.354 3.767 4.120 0.001 0.000 0.248 116 V C 2.413 178.394 176.094 -0.189 0.000 1.053 116 V CA 2.127 64.353 62.300 -0.123 0.000 1.027 116 V CB -0.885 30.885 31.823 -0.089 0.000 0.646 116 V HN 0.667 nan 8.190 nan 0.000 0.447 117 N N -0.285 118.289 118.700 -0.211 0.000 2.084 117 N HA -0.232 4.509 4.740 0.001 0.000 0.190 117 N C 1.865 177.157 175.510 -0.364 0.000 1.030 117 N CA 2.063 54.958 53.050 -0.258 0.000 0.849 117 N CB -0.323 38.020 38.487 -0.240 0.000 1.012 117 N HN 0.656 nan 8.380 nan 0.000 0.423 118 H N -0.262 118.417 119.070 -0.652 0.000 2.353 118 H HA 0.054 4.610 4.556 0.000 0.000 0.300 118 H C 1.903 177.033 175.328 -0.330 0.000 1.090 118 H CA 1.967 57.603 56.048 -0.685 0.000 1.327 118 H CB -0.178 28.810 29.762 -1.291 0.000 1.383 118 H HN 0.279 nan 8.280 nan 0.000 0.508 119 I N -0.371 120.040 120.570 -0.265 0.000 2.142 119 I HA -0.289 3.881 4.170 0.001 0.000 0.240 119 I C 2.252 178.232 176.117 -0.228 0.000 1.078 119 I CA 1.565 62.728 61.300 -0.228 0.000 1.343 119 I CB -0.242 37.571 38.000 -0.311 0.000 1.046 119 I HN 0.349 nan 8.210 nan 0.000 0.405 120 M N -0.108 119.351 119.600 -0.235 0.000 2.254 120 M HA -0.153 4.327 4.480 0.001 0.000 0.265 120 M C 2.284 178.461 176.300 -0.204 0.000 1.066 120 M CA 1.492 56.671 55.300 -0.201 0.000 1.123 120 M CB -0.156 32.335 32.600 -0.182 0.000 1.388 120 M HN 0.138 nan 8.290 nan 0.000 0.425 121 K N -0.174 120.075 120.400 -0.252 0.000 2.214 121 K HA -0.022 4.298 4.320 0.001 0.000 0.201 121 K C 1.703 178.132 176.600 -0.285 0.000 1.049 121 K CA 0.648 56.791 56.287 -0.239 0.000 0.978 121 K CB 0.493 32.859 32.500 -0.224 0.000 0.842 121 K HN 0.020 nan 8.250 nan 0.000 0.474 122 E N 0.957 120.886 120.200 -0.451 0.000 2.132 122 E HA -0.051 4.299 4.350 0.001 0.000 0.193 122 E C 1.529 177.951 176.600 -0.296 0.000 0.951 122 E CA 0.764 56.859 56.400 -0.507 0.000 0.843 122 E CB -0.057 29.056 29.700 -0.978 0.000 0.807 122 E HN 0.291 nan 8.360 nan 0.000 0.467 123 D N 1.149 121.373 120.400 -0.294 0.000 2.178 123 D HA -0.129 4.512 4.640 0.001 0.000 0.202 123 D C 1.825 177.661 176.300 -0.773 0.000 0.974 123 D CA 0.897 54.743 54.000 -0.256 0.000 0.841 123 D CB 0.000 40.899 40.800 0.164 0.000 0.953 123 D HN -0.039 nan 8.370 nan 0.000 0.478 124 K N 1.574 121.743 120.400 -0.385 0.000 2.103 124 K HA -0.121 4.199 4.320 0.001 0.000 0.207 124 K C 1.708 178.165 176.600 -0.239 0.000 1.048 124 K CA 1.137 57.252 56.287 -0.285 0.000 0.930 124 K CB -0.034 32.362 32.500 -0.173 0.000 0.716 124 K HN 0.023 nan 8.250 nan 0.000 0.444 125 K N -0.594 119.704 120.400 -0.170 0.000 2.211 125 K HA -0.192 4.128 4.320 0.001 0.000 0.204 125 K C 1.764 178.441 176.600 0.128 0.000 1.047 125 K CA 1.693 57.979 56.287 -0.001 0.000 0.935 125 K CB -0.300 32.240 32.500 0.066 0.000 0.728 125 K HN 0.453 nan 8.250 nan 0.000 0.452 126 Y N -0.400 119.957 120.300 0.094 0.000 2.462 126 Y HA 0.236 4.788 4.550 0.003 0.000 0.261 126 Y C 1.725 177.667 175.900 0.070 0.000 1.146 126 Y CA -0.448 57.631 58.100 -0.036 0.000 1.283 126 Y CB -0.534 37.611 38.460 -0.525 0.000 1.090 126 Y HN 0.027 nan 8.280 nan 0.000 0.526 127 E N 1.574 121.830 120.200 0.093 0.000 2.023 127 E HA -0.228 4.122 4.350 0.001 0.000 0.196 127 E C 2.350 179.041 176.600 0.152 0.000 1.003 127 E CA 1.790 58.278 56.400 0.146 0.000 0.809 127 E CB -0.260 29.452 29.700 0.020 0.000 0.755 127 E HN 0.502 nan 8.360 nan 0.000 0.449 128 A N 0.100 122.996 122.820 0.127 0.000 1.902 128 A HA -0.212 4.109 4.320 0.001 0.000 0.217 128 A C 2.109 179.773 177.584 0.134 0.000 1.181 128 A CA 1.611 53.713 52.037 0.108 0.000 0.623 128 A CB -1.035 18.022 19.000 0.095 0.000 0.818 128 A HN 0.629 nan 8.150 nan 0.000 0.443 129 Y N 0.397 120.763 120.300 0.109 0.000 2.145 129 Y HA -0.162 4.387 4.550 -0.000 0.000 0.286 129 Y C 1.957 177.899 175.900 0.069 0.000 1.145 129 Y CA 2.025 60.201 58.100 0.126 0.000 1.148 129 Y CB -0.204 38.402 38.460 0.244 0.000 0.981 129 Y HN 0.219 nan 8.280 nan 0.000 0.507 130 L N -0.536 120.772 121.223 0.142 0.000 2.109 130 L HA -0.135 4.206 4.340 0.001 0.000 0.207 130 L C 2.581 179.362 176.870 -0.148 0.000 1.086 130 L CA 1.089 55.879 54.840 -0.082 0.000 0.760 130 L CB -0.483 41.554 42.059 -0.036 0.000 0.910 130 L HN 0.089 nan 8.230 nan 0.000 0.437 131 R N 0.144 120.620 120.500 -0.041 0.000 2.105 131 R HA -0.225 4.115 4.340 0.001 0.000 0.239 131 R C 2.176 178.437 176.300 -0.065 0.000 1.135 131 R CA 1.604 57.681 56.100 -0.037 0.000 0.967 131 R CB -0.254 30.051 30.300 0.009 0.000 0.861 131 R HN 0.383 nan 8.270 nan 0.000 0.442 132 E N 0.832 120.982 120.200 -0.083 0.000 2.265 132 E HA -0.172 4.179 4.350 0.001 0.000 0.196 132 E C 0.950 177.485 176.600 -0.108 0.000 0.996 132 E CA 0.921 57.267 56.400 -0.090 0.000 0.832 132 E CB 0.210 29.845 29.700 -0.108 0.000 0.756 132 E HN 0.225 nan 8.360 nan 0.000 0.491 133 R N -1.028 119.377 120.500 -0.158 0.000 2.515 133 R HA 0.174 4.514 4.340 0.001 0.000 0.294 133 R C 0.723 176.985 176.300 -0.063 0.000 1.021 133 R CA 0.432 56.472 56.100 -0.100 0.000 1.081 133 R CB 0.825 31.064 30.300 -0.102 0.000 1.263 133 R HN 0.244 nan 8.270 nan 0.000 0.557 134 G N 0.715 109.472 108.800 -0.072 0.000 2.155 134 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 134 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 134 G C 0.261 175.118 174.900 -0.071 0.000 0.983 134 G CA 0.095 45.172 45.100 -0.038 0.000 0.676 134 G HN 0.179 nan 8.290 nan 0.000 0.528 135 V N 1.400 121.201 119.914 -0.187 0.000 2.637 135 V HA 0.563 4.683 4.120 0.001 0.000 0.296 135 V C 1.008 177.062 176.094 -0.067 0.000 1.046 135 V CA 0.624 62.800 62.300 -0.206 0.000 1.066 135 V CB 1.358 32.941 31.823 -0.399 0.000 0.968 135 V HN 1.053 nan 8.190 nan 0.000 0.483 136 S N 0.000 115.693 115.700 -0.012 0.000 2.498 136 S HA 0.000 4.470 4.470 0.001 0.000 0.327 136 S CA 0.000 58.213 58.200 0.022 0.000 1.107 136 S CB 0.000 63.214 63.200 0.023 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517