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_A 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 0.000 176.471 176.300 0.284 0.000 2.045 4 D CA 0.000 54.114 54.000 0.190 0.000 0.868 4 D CB 0.000 40.878 40.800 0.130 0.000 0.688 5 V N 3.392 123.432 119.914 0.209 0.000 2.459 5 V HA 0.444 4.568 4.120 0.006 0.000 0.295 5 V C 1.057 177.100 176.094 -0.085 0.000 1.029 5 V CA -0.513 61.847 62.300 0.100 0.000 0.874 5 V CB 1.649 33.505 31.823 0.054 0.000 0.985 5 V HN 0.470 nan 8.190 nan 0.000 0.438 6 L N 4.052 125.119 121.223 -0.260 0.000 2.269 6 L HA 0.340 4.684 4.340 0.006 0.000 0.200 6 L C 0.096 176.838 176.870 -0.213 0.000 1.069 6 L CA 1.036 55.566 54.840 -0.515 0.000 0.804 6 L CB 0.985 42.627 42.059 -0.694 0.000 0.987 6 L HN 0.466 nan 8.230 nan 0.000 0.468 7 V N 0.958 120.815 119.914 -0.096 0.000 2.531 7 V HA 0.328 4.452 4.120 0.006 0.000 0.301 7 V C -0.647 175.461 176.094 0.022 0.000 1.034 7 V CA -0.818 61.464 62.300 -0.031 0.000 0.865 7 V CB 1.628 33.455 31.823 0.006 0.000 0.995 7 V HN 0.054 nan 8.190 nan 0.000 0.424 8 K N 4.334 124.745 120.400 0.019 0.000 2.159 8 K HA 0.311 4.635 4.320 0.006 0.000 0.266 8 K C -0.556 176.100 176.600 0.093 0.000 0.975 8 K CA -0.572 55.754 56.287 0.065 0.000 0.865 8 K CB 1.016 33.538 32.500 0.037 0.000 1.087 8 K HN 0.725 nan 8.250 nan 0.000 0.446 9 W N 3.962 125.260 121.300 -0.003 0.000 2.181 9 W HA 0.215 4.879 4.660 0.006 0.000 0.335 9 W C -1.019 175.501 176.519 0.003 0.000 1.310 9 W CA 0.221 57.569 57.345 0.005 0.000 1.226 9 W CB 0.735 30.201 29.460 0.010 0.000 1.155 9 W HN 0.527 nan 8.180 nan 0.000 0.565 10 S N 3.363 118.630 115.700 -0.721 0.000 2.568 10 S HA 0.037 4.511 4.470 0.006 0.000 0.293 10 S C 0.543 174.805 174.600 -0.564 0.000 1.089 10 S CA -0.642 57.295 58.200 -0.437 0.000 0.945 10 S CB 1.960 64.966 63.200 -0.322 0.000 1.077 10 S HN 0.582 nan 8.310 nan 0.000 0.485 11 E N 1.341 121.452 120.200 -0.149 0.000 2.409 11 E HA -0.124 4.230 4.350 0.006 0.000 0.198 11 E C 1.118 177.656 176.600 -0.105 0.000 1.024 11 E CA 0.999 57.395 56.400 -0.006 0.000 0.861 11 E CB -0.096 29.634 29.700 0.050 0.000 0.788 11 E HN 0.581 nan 8.360 nan 0.000 0.521 12 D N -0.300 119.972 120.400 -0.214 0.000 2.178 12 D HA -0.108 4.535 4.640 0.006 0.000 0.202 12 D C 1.496 177.647 176.300 -0.249 0.000 0.974 12 D CA 0.743 54.625 54.000 -0.198 0.000 0.841 12 D CB 0.154 40.831 40.800 -0.206 0.000 0.953 12 D HN 0.318 nan 8.370 nan 0.000 0.478 13 L N 0.413 121.354 121.223 -0.470 0.000 2.554 13 L HA 0.162 4.505 4.340 0.006 0.000 0.226 13 L C 1.189 177.993 176.870 -0.110 0.000 1.137 13 L CA -0.318 54.216 54.840 -0.510 0.000 0.863 13 L CB -0.278 41.060 42.059 -1.201 0.000 0.985 13 L HN -0.116 nan 8.230 nan 0.000 0.451 14 A N 1.027 123.889 122.820 0.070 0.000 2.561 14 A HA 0.123 4.447 4.320 0.006 0.000 0.234 14 A C 0.259 177.974 177.584 0.219 0.000 1.055 14 A CA 0.513 52.742 52.037 0.319 0.000 0.756 14 A CB 0.165 19.312 19.000 0.245 0.000 0.986 14 A HN 0.418 nan 8.150 nan 0.000 0.505 15 N N 0.508 119.368 118.700 0.268 0.000 3.649 15 N HA 0.356 5.100 4.740 0.006 0.000 0.342 15 N C -0.702 174.923 175.510 0.191 0.000 1.609 15 N CA -0.603 52.571 53.050 0.206 0.000 0.692 15 N CB 0.196 38.843 38.487 0.268 0.000 2.712 15 N HN 0.511 nan 8.380 nan 0.000 0.598 16 L N 2.459 123.805 121.223 0.206 0.000 2.483 16 L HA 0.154 4.498 4.340 0.006 0.000 0.276 16 L C -1.039 175.911 176.870 0.133 0.000 1.213 16 L CA -1.081 53.853 54.840 0.156 0.000 0.843 16 L CB 0.321 42.479 42.059 0.165 0.000 1.107 16 L HN 0.529 nan 8.230 nan 0.000 0.487 17 P HA -0.204 nan 4.420 nan 0.000 0.215 17 P C 1.480 178.805 177.300 0.041 0.000 1.157 17 P CA 1.755 64.889 63.100 0.057 0.000 0.874 17 P CB 0.039 31.762 31.700 0.037 0.000 0.790 18 S N -1.100 114.642 115.700 0.070 0.000 2.423 18 S HA -0.068 4.405 4.470 0.006 0.000 0.231 18 S C 2.015 176.651 174.600 0.060 0.000 1.014 18 S CA 0.670 58.903 58.200 0.055 0.000 0.965 18 S CB -1.127 62.152 63.200 0.132 0.000 0.785 18 S HN -0.087 nan 8.310 nan 0.000 0.495 19 I N 2.751 123.401 120.570 0.134 0.000 2.353 19 I HA -0.056 4.117 4.170 0.006 0.000 0.248 19 I C 1.808 177.880 176.117 -0.076 0.000 1.119 19 I CA 1.021 62.373 61.300 0.087 0.000 1.417 19 I CB -1.346 36.782 38.000 0.212 0.000 1.078 19 I HN 0.233 nan 8.210 nan 0.000 0.421 20 D N 0.698 121.116 120.400 0.029 0.000 2.117 20 D HA -0.169 4.474 4.640 0.006 0.000 0.197 20 D C 2.294 178.477 176.300 -0.195 0.000 0.987 20 D CA 2.100 56.094 54.000 -0.010 0.000 0.829 20 D CB -0.358 40.429 40.800 -0.020 0.000 0.961 20 D HN 0.369 nan 8.370 nan 0.000 0.460 21 T N -1.375 113.088 114.554 -0.152 0.000 2.803 21 T HA -0.196 4.157 4.350 0.006 0.000 0.269 21 T C 1.861 176.495 174.700 -0.110 0.000 1.052 21 T CA 1.267 63.270 62.100 -0.163 0.000 1.136 21 T CB -0.204 68.593 68.868 -0.118 0.000 0.864 21 T HN 0.186 nan 8.240 nan 0.000 0.467 22 Q N -0.131 119.619 119.800 -0.083 0.000 2.062 22 Q HA -0.003 4.340 4.340 0.006 0.000 0.196 22 Q C 2.361 178.394 176.000 0.054 0.000 0.967 22 Q CA 1.461 57.271 55.803 0.011 0.000 0.832 22 Q CB -0.238 28.423 28.738 -0.129 0.000 0.899 22 Q HN 0.782 nan 8.270 nan 0.000 0.442 23 H N 0.583 119.638 119.070 -0.024 0.000 2.352 23 H HA -0.083 4.477 4.556 0.006 0.000 0.299 23 H C 1.971 177.393 175.328 0.156 0.000 1.097 23 H CA 0.897 57.024 56.048 0.131 0.000 1.311 23 H CB 0.215 30.210 29.762 0.389 0.000 1.377 23 H HN 0.078 nan 8.280 nan 0.000 0.504 24 K N 0.477 120.883 120.400 0.009 0.000 2.152 24 K HA -0.145 4.178 4.320 0.006 0.000 0.206 24 K C 2.293 178.833 176.600 -0.100 0.000 1.048 24 K CA 0.893 57.061 56.287 -0.198 0.000 0.933 24 K CB 0.002 32.177 32.500 -0.542 0.000 0.721 24 K HN 0.189 nan 8.250 nan 0.000 0.447 25 R N 0.593 121.025 120.500 -0.113 0.000 2.090 25 R HA 0.008 4.351 4.340 0.006 0.000 0.228 25 R C 2.221 178.415 176.300 -0.178 0.000 1.110 25 R CA 0.809 56.741 56.100 -0.281 0.000 0.973 25 R CB -0.076 29.958 30.300 -0.443 0.000 0.869 25 R HN 0.122 nan 8.270 nan 0.000 0.440 26 L N -0.152 121.140 121.223 0.116 0.000 2.083 26 L HA -0.180 4.164 4.340 0.006 0.000 0.209 26 L C 2.221 179.223 176.870 0.220 0.000 1.083 26 L CA 0.982 55.988 54.840 0.277 0.000 0.752 26 L CB -0.306 41.956 42.059 0.337 0.000 0.899 26 L HN 0.082 nan 8.230 nan 0.000 0.433 27 V N -0.293 119.732 119.914 0.185 0.000 2.358 27 V HA -0.279 3.845 4.120 0.006 0.000 0.246 27 V C 2.044 178.194 176.094 0.093 0.000 1.047 27 V CA 1.825 64.228 62.300 0.172 0.000 1.035 27 V CB -0.501 31.471 31.823 0.249 0.000 0.658 27 V HN 0.433 nan 8.190 nan 0.000 0.452 28 D N -1.022 119.369 120.400 -0.014 0.000 2.144 28 D HA -0.172 4.472 4.640 0.006 0.000 0.199 28 D C 2.016 178.275 176.300 -0.069 0.000 0.984 28 D CA 1.455 55.395 54.000 -0.099 0.000 0.834 28 D CB -0.270 40.373 40.800 -0.261 0.000 0.955 28 D HN 0.576 nan 8.370 nan 0.000 0.465 29 Y N 0.561 120.847 120.300 -0.024 0.000 2.200 29 Y HA -0.049 4.505 4.550 0.006 0.000 0.290 29 Y C 2.507 178.433 175.900 0.042 0.000 1.137 29 Y CA 0.248 58.339 58.100 -0.015 0.000 1.163 29 Y CB 0.012 38.443 38.460 -0.047 0.000 0.988 29 Y HN -0.081 nan 8.280 nan 0.000 0.518 30 I N 0.301 121.009 120.570 0.229 0.000 2.226 30 I HA -0.363 3.811 4.170 0.006 0.000 0.245 30 I C 1.514 177.737 176.117 0.177 0.000 1.100 30 I CA 1.747 63.159 61.300 0.186 0.000 1.374 30 I CB -0.426 37.670 38.000 0.159 0.000 1.057 30 I HN 0.376 nan 8.210 nan 0.000 0.413 31 N N 0.363 119.151 118.700 0.147 0.000 2.244 31 N HA -0.174 4.570 4.740 0.006 0.000 0.183 31 N C 1.305 176.922 175.510 0.177 0.000 1.016 31 N CA 0.922 54.068 53.050 0.160 0.000 0.866 31 N CB 0.045 38.594 38.487 0.104 0.000 0.980 31 N HN 0.282 nan 8.380 nan 0.000 0.430 32 D N 0.792 121.277 120.400 0.140 0.000 2.117 32 D HA -0.106 4.538 4.640 0.006 0.000 0.198 32 D C 1.945 178.329 176.300 0.140 0.000 0.982 32 D CA 0.580 54.654 54.000 0.124 0.000 0.828 32 D CB -0.208 40.671 40.800 0.133 0.000 0.967 32 D HN 0.139 nan 8.370 nan 0.000 0.464 33 L N 0.205 121.535 121.223 0.178 0.000 2.056 33 L HA -0.155 4.189 4.340 0.006 0.000 0.207 33 L C 2.217 179.190 176.870 0.171 0.000 1.078 33 L CA 1.450 56.393 54.840 0.171 0.000 0.749 33 L CB -0.967 41.214 42.059 0.204 0.000 0.901 33 L HN 0.006 nan 8.230 nan 0.000 0.433 34 Y N 0.591 120.930 120.300 0.065 0.000 2.128 34 Y HA -0.275 4.278 4.550 0.005 0.000 0.284 34 Y C 2.894 178.814 175.900 0.033 0.000 1.154 34 Y CA 2.292 60.418 58.100 0.044 0.000 1.149 34 Y CB -0.387 38.098 38.460 0.042 0.000 0.976 34 Y HN 0.230 nan 8.280 nan 0.000 0.505 35 R N 0.178 120.664 120.500 -0.025 0.000 2.105 35 R HA -0.163 4.181 4.340 0.006 0.000 0.239 35 R C 2.307 178.534 176.300 -0.120 0.000 1.135 35 R CA 1.331 57.350 56.100 -0.134 0.000 0.967 35 R CB -0.546 29.753 30.300 -0.001 0.000 0.861 35 R HN 0.456 nan 8.270 nan 0.000 0.442 36 A N 0.291 123.086 122.820 -0.042 0.000 1.969 36 A HA -0.031 4.292 4.320 0.006 0.000 0.218 36 A C 2.242 179.791 177.584 -0.057 0.000 1.169 36 A CA 1.440 53.460 52.037 -0.028 0.000 0.635 36 A CB -0.504 18.507 19.000 0.018 0.000 0.810 36 A HN 0.524 nan 8.150 nan 0.000 0.445 37 A N -0.326 122.445 122.820 -0.082 0.000 1.897 37 A HA -0.079 4.245 4.320 0.006 0.000 0.215 37 A C 2.209 179.704 177.584 -0.148 0.000 1.181 37 A CA 1.082 53.065 52.037 -0.090 0.000 0.620 37 A CB -0.412 18.554 19.000 -0.057 0.000 0.821 37 A HN 0.397 nan 8.150 nan 0.000 0.443 38 R N -0.196 120.141 120.500 -0.271 0.000 2.105 38 R HA -0.087 4.257 4.340 0.006 0.000 0.239 38 R C 1.984 178.198 176.300 -0.144 0.000 1.135 38 R CA 1.532 57.472 56.100 -0.267 0.000 0.967 38 R CB -0.393 29.669 30.300 -0.398 0.000 0.861 38 R HN 0.514 nan 8.270 nan 0.000 0.442 39 R N 0.257 120.687 120.500 -0.117 0.000 2.299 39 R HA 0.072 4.416 4.340 0.006 0.000 0.197 39 R C 0.005 176.274 176.300 -0.053 0.000 0.971 39 R CA -0.091 55.967 56.100 -0.071 0.000 1.030 39 R CB 0.189 30.456 30.300 -0.055 0.000 0.932 39 R HN -0.003 nan 8.270 nan 0.000 0.477 40 R N 0.788 121.254 120.500 -0.057 0.000 3.656 40 R HA -0.154 4.189 4.340 0.006 0.000 0.297 40 R C -0.960 175.323 176.300 -0.030 0.000 1.166 40 R CA 0.674 56.750 56.100 -0.041 0.000 0.799 40 R CB -2.722 27.558 30.300 -0.034 0.000 1.285 40 R HN 0.253 nan 8.270 nan 0.000 0.477 41 D N 0.601 120.984 120.400 -0.027 0.000 2.485 41 D HA 0.225 4.869 4.640 0.006 0.000 0.229 41 D C 1.246 177.540 176.300 -0.011 0.000 1.101 41 D CA -0.498 53.492 54.000 -0.016 0.000 0.906 41 D CB 0.495 41.288 40.800 -0.012 0.000 1.019 41 D HN -0.110 nan 8.370 nan 0.000 0.516 42 M N 1.511 121.103 119.600 -0.013 0.000 2.374 42 M HA -0.073 4.411 4.480 0.006 0.000 0.264 42 M C 0.921 177.218 176.300 -0.005 0.000 1.067 42 M CA 0.830 56.122 55.300 -0.013 0.000 1.103 42 M CB -0.259 32.329 32.600 -0.020 0.000 1.402 42 M HN 0.343 nan 8.290 nan 0.000 0.444 43 D N 0.126 120.526 120.400 -0.001 0.000 2.123 43 D HA -0.129 4.514 4.640 0.006 0.000 0.200 43 D C 1.986 178.297 176.300 0.017 0.000 0.976 43 D CA 1.058 55.062 54.000 0.006 0.000 0.831 43 D CB -0.031 40.772 40.800 0.005 0.000 0.974 43 D HN 0.200 nan 8.370 nan 0.000 0.469 44 K N 1.502 121.912 120.400 0.018 0.000 2.057 44 K HA -0.015 4.308 4.320 0.006 0.000 0.206 44 K C 1.856 178.485 176.600 0.047 0.000 1.050 44 K CA 1.347 57.651 56.287 0.030 0.000 0.935 44 K CB -0.430 32.083 32.500 0.022 0.000 0.715 44 K HN -0.017 nan 8.250 nan 0.000 0.439 45 A N 1.003 123.847 122.820 0.041 0.000 1.883 45 A HA -0.182 4.141 4.320 0.006 0.000 0.217 45 A C 2.195 179.835 177.584 0.093 0.000 1.186 45 A CA 1.849 53.924 52.037 0.063 0.000 0.624 45 A CB -0.565 18.451 19.000 0.027 0.000 0.822 45 A HN 0.367 nan 8.150 nan 0.000 0.444 46 R N -0.844 119.688 120.500 0.054 0.000 2.096 46 R HA -0.148 4.195 4.340 0.006 0.000 0.235 46 R C 2.342 178.706 176.300 0.107 0.000 1.127 46 R CA 1.507 57.647 56.100 0.065 0.000 0.968 46 R CB -0.265 30.046 30.300 0.019 0.000 0.861 46 R HN 0.805 nan 8.270 nan 0.000 0.440 47 E N 0.377 120.621 120.200 0.073 0.000 2.028 47 E HA -0.154 4.199 4.350 0.006 0.000 0.191 47 E C 1.907 178.543 176.600 0.060 0.000 0.988 47 E CA 1.298 57.734 56.400 0.059 0.000 0.799 47 E CB 0.186 29.912 29.700 0.044 0.000 0.755 47 E HN 0.080 nan 8.360 nan 0.000 0.447 48 V N 0.938 120.901 119.914 0.081 0.000 2.343 48 V HA -0.235 3.888 4.120 0.006 0.000 0.247 48 V C 2.145 178.252 176.094 0.021 0.000 1.051 48 V CA 1.934 64.277 62.300 0.072 0.000 1.036 48 V CB -0.686 31.212 31.823 0.125 0.000 0.654 48 V HN 0.340 nan 8.190 nan 0.000 0.451 49 F N 1.593 121.526 119.950 -0.028 0.000 2.095 49 F HA -0.255 4.276 4.527 0.006 0.000 0.298 49 F C 2.223 177.978 175.800 -0.074 0.000 1.104 49 F CA 2.309 60.289 58.000 -0.033 0.000 1.232 49 F CB -0.366 38.633 39.000 -0.001 0.000 0.987 49 F HN 0.284 nan 8.300 nan 0.000 0.475 50 D N -0.045 120.422 120.400 0.111 0.000 2.104 50 D HA -0.217 4.426 4.640 0.006 0.000 0.194 50 D C 2.192 178.395 176.300 -0.162 0.000 0.994 50 D CA 1.590 55.594 54.000 0.007 0.000 0.830 50 D CB -0.312 40.516 40.800 0.048 0.000 0.959 50 D HN 0.320 nan 8.370 nan 0.000 0.452 51 A N 0.227 122.917 122.820 -0.217 0.000 1.930 51 A HA -0.064 4.260 4.320 0.006 0.000 0.217 51 A C 2.334 179.524 177.584 -0.656 0.000 1.175 51 A CA 1.089 52.913 52.037 -0.355 0.000 0.627 51 A CB -0.894 17.910 19.000 -0.328 0.000 0.815 51 A HN 0.443 nan 8.150 nan 0.000 0.443 52 L N -0.383 120.378 121.223 -0.770 0.000 2.017 52 L HA -0.219 4.125 4.340 0.006 0.000 0.208 52 L C 2.537 179.153 176.870 -0.424 0.000 1.073 52 L CA 2.454 56.869 54.840 -0.708 0.000 0.745 52 L CB -0.364 41.419 42.059 -0.461 0.000 0.894 52 L HN 0.503 nan 8.230 nan 0.000 0.432 53 K N -0.054 120.052 120.400 -0.491 0.000 2.009 53 K HA -0.244 4.080 4.320 0.006 0.000 0.210 53 K C 1.873 178.319 176.600 -0.256 0.000 1.049 53 K CA 2.038 58.088 56.287 -0.394 0.000 0.929 53 K CB -0.178 32.099 32.500 -0.371 0.000 0.714 53 K HN 0.410 nan 8.250 nan 0.000 0.440 54 N N 0.117 118.695 118.700 -0.204 0.000 2.104 54 N HA -0.215 4.528 4.740 0.006 0.000 0.190 54 N C 1.746 177.195 175.510 -0.102 0.000 1.024 54 N CA 1.353 54.326 53.050 -0.129 0.000 0.853 54 N CB -0.584 37.851 38.487 -0.087 0.000 1.008 54 N HN 0.318 nan 8.380 nan 0.000 0.424 55 Y N 1.526 121.697 120.300 -0.215 0.000 2.200 55 Y HA -0.085 4.468 4.550 0.006 0.000 0.290 55 Y C 2.324 178.134 175.900 -0.150 0.000 1.137 55 Y CA 1.433 59.461 58.100 -0.120 0.000 1.163 55 Y CB -0.448 37.997 38.460 -0.024 0.000 0.988 55 Y HN 0.083 nan 8.280 nan 0.000 0.518 56 A N -0.629 122.092 122.820 -0.166 0.000 1.908 56 A HA -0.197 4.126 4.320 0.006 0.000 0.218 56 A C 2.315 179.377 177.584 -0.871 0.000 1.181 56 A CA 2.204 53.954 52.037 -0.478 0.000 0.627 56 A CB -1.361 17.393 19.000 -0.409 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.445 57 V N 0.203 119.818 119.914 -0.499 0.000 2.407 57 V HA -0.274 3.850 4.120 0.006 0.000 0.248 57 V C 2.346 178.311 176.094 -0.215 0.000 1.055 57 V CA 2.293 64.419 62.300 -0.289 0.000 1.049 57 V CB -0.886 30.859 31.823 -0.129 0.000 0.662 57 V HN 0.652 nan 8.190 nan 0.000 0.455 58 E N -0.610 119.437 120.200 -0.255 0.000 2.152 58 E HA -0.212 4.142 4.350 0.006 0.000 0.192 58 E C 2.148 178.616 176.600 -0.220 0.000 0.983 58 E CA 1.168 57.440 56.400 -0.213 0.000 0.818 58 E CB -0.217 29.336 29.700 -0.245 0.000 0.758 58 E HN 0.774 nan 8.360 nan 0.000 0.467 59 H N 0.721 119.521 119.070 -0.449 0.000 2.326 59 H HA -0.096 4.463 4.556 0.006 0.000 0.301 59 H C 1.669 177.000 175.328 0.004 0.000 1.081 59 H CA 1.627 57.508 56.048 -0.279 0.000 1.334 59 H CB -0.517 29.071 29.762 -0.289 0.000 1.385 59 H HN 0.128 nan 8.280 nan 0.000 0.504 60 F N 0.053 119.756 119.950 -0.412 0.000 2.095 60 F HA -0.173 4.358 4.527 0.006 0.000 0.298 60 F C 2.837 178.482 175.800 -0.258 0.000 1.104 60 F CA 0.456 58.143 58.000 -0.522 0.000 1.232 60 F CB -0.518 38.228 39.000 -0.425 0.000 0.987 60 F HN 0.412 nan 8.300 nan 0.000 0.475 61 G N -0.916 107.903 108.800 0.032 0.000 2.422 61 G HA2 -0.342 3.621 3.960 0.006 0.000 0.218 61 G HA3 -0.342 3.621 3.960 0.006 0.000 0.218 61 G C 1.327 176.193 174.900 -0.055 0.000 1.146 61 G CA 0.802 45.900 45.100 -0.003 0.000 0.769 61 G HN 0.397 nan 8.290 nan 0.000 0.547 62 Y N 1.235 121.427 120.300 -0.180 0.000 2.163 62 Y HA -0.042 4.512 4.550 0.006 0.000 0.288 62 Y C 2.707 178.425 175.900 -0.304 0.000 1.136 62 Y CA 2.047 60.037 58.100 -0.182 0.000 1.147 62 Y CB -0.234 38.153 38.460 -0.122 0.000 0.987 62 Y HN 0.333 nan 8.280 nan 0.000 0.509 63 E N 0.006 119.934 120.200 -0.453 0.000 2.051 63 E HA -0.245 4.108 4.350 0.006 0.000 0.192 63 E C 2.063 177.825 176.600 -1.397 0.000 0.991 63 E CA 1.622 57.483 56.400 -0.897 0.000 0.799 63 E CB -0.148 29.167 29.700 -0.641 0.000 0.748 63 E HN 0.622 nan 8.360 nan 0.000 0.449 64 E N 0.135 119.812 120.200 -0.872 0.000 2.204 64 E HA -0.208 4.145 4.350 0.006 0.000 0.195 64 E C 2.046 178.422 176.600 -0.375 0.000 0.990 64 E CA 0.637 56.656 56.400 -0.635 0.000 0.821 64 E CB 0.052 29.666 29.700 -0.143 0.000 0.750 64 E HN -0.055 nan 8.360 nan 0.000 0.477 65 R N 0.996 121.291 120.500 -0.342 0.000 2.090 65 R HA -0.050 4.294 4.340 0.006 0.000 0.228 65 R C 1.941 178.120 176.300 -0.201 0.000 1.110 65 R CA 1.119 57.097 56.100 -0.202 0.000 0.973 65 R CB -0.484 29.721 30.300 -0.160 0.000 0.869 65 R HN 0.164 nan 8.270 nan 0.000 0.440 66 L N -0.487 120.512 121.223 -0.373 0.000 2.083 66 L HA -0.128 4.215 4.340 0.006 0.000 0.209 66 L C 2.263 179.216 176.870 0.137 0.000 1.083 66 L CA 1.495 56.239 54.840 -0.161 0.000 0.752 66 L CB -0.516 41.282 42.059 -0.435 0.000 0.899 66 L HN 0.199 nan 8.230 nan 0.000 0.433 67 F N -0.065 119.835 119.950 -0.083 0.000 2.134 67 F HA -0.259 4.272 4.527 0.006 0.000 0.299 67 F C 2.708 178.556 175.800 0.080 0.000 1.097 67 F CA 0.405 58.425 58.000 0.033 0.000 1.264 67 F CB -0.393 38.626 39.000 0.031 0.000 1.001 67 F HN 0.104 nan 8.300 nan 0.000 0.479 68 A N 0.471 123.409 122.820 0.197 0.000 1.855 68 A HA -0.201 4.123 4.320 0.006 0.000 0.215 68 A C 1.776 179.377 177.584 0.027 0.000 1.191 68 A CA 2.022 54.115 52.037 0.093 0.000 0.613 68 A CB -0.869 18.149 19.000 0.031 0.000 0.829 68 A HN 0.232 nan 8.150 nan 0.000 0.442 69 D N -1.198 119.170 120.400 -0.052 0.000 2.123 69 D HA -0.147 4.496 4.640 0.006 0.000 0.196 69 D C 0.748 176.783 176.300 -0.441 0.000 0.992 69 D CA 1.435 55.258 54.000 -0.294 0.000 0.833 69 D CB -0.319 40.206 40.800 -0.458 0.000 0.954 69 D HN 0.658 nan 8.370 nan 0.000 0.455 70 Y N -0.520 119.852 120.300 0.119 0.000 2.658 70 Y HA 0.520 5.074 4.550 0.006 0.000 0.276 70 Y C 0.885 176.969 175.900 0.307 0.000 1.167 70 Y CA -0.259 57.956 58.100 0.191 0.000 1.230 70 Y CB -0.117 38.469 38.460 0.209 0.000 1.144 70 Y HN -0.105 nan 8.280 nan 0.000 0.529 71 A N -0.113 122.874 122.820 0.278 0.000 2.596 71 A HA -0.345 3.979 4.320 0.006 0.000 0.300 71 A C -0.099 177.618 177.584 0.221 0.000 1.495 71 A CA 0.398 52.565 52.037 0.216 0.000 0.769 71 A CB -2.647 16.450 19.000 0.161 0.000 1.047 71 A HN 0.522 nan 8.150 nan 0.000 0.436 72 Y N 0.180 120.487 120.300 0.012 0.000 2.605 72 Y HA 0.358 4.911 4.550 0.006 0.000 0.336 72 Y C -1.114 174.575 175.900 -0.351 0.000 1.111 72 Y CA -1.042 56.811 58.100 -0.411 0.000 1.422 72 Y CB 0.513 38.736 38.460 -0.394 0.000 1.193 72 Y HN 0.269 nan 8.280 nan 0.000 0.526 73 P HA -0.155 nan 4.420 nan 0.000 0.222 73 P C 0.269 177.171 177.300 -0.662 0.000 1.142 73 P CA 1.525 64.297 63.100 -0.546 0.000 0.788 73 P CB 0.391 31.837 31.700 -0.423 0.000 0.767 74 E N -1.712 117.758 120.200 -1.217 0.000 2.558 74 E HA 0.264 4.618 4.350 0.006 0.000 0.205 74 E C 1.546 177.799 176.600 -0.579 0.000 1.006 74 E CA -0.179 55.715 56.400 -0.843 0.000 0.961 74 E CB -0.175 29.035 29.700 -0.816 0.000 1.044 74 E HN 0.098 nan 8.360 nan 0.000 0.465 75 A N 0.663 123.197 122.820 -0.476 0.000 1.917 75 A HA -0.204 4.120 4.320 0.006 0.000 0.219 75 A C 2.303 179.883 177.584 -0.006 0.000 1.182 75 A CA 2.132 54.074 52.037 -0.159 0.000 0.633 75 A CB -0.697 18.340 19.000 0.061 0.000 0.819 75 A HN 0.213 nan 8.150 nan 0.000 0.448 76 T N -0.367 114.156 114.554 -0.052 0.000 2.622 76 T HA -0.182 4.171 4.350 0.006 0.000 0.266 76 T C 2.098 176.798 174.700 0.000 0.000 1.047 76 T CA 1.790 63.882 62.100 -0.012 0.000 1.159 76 T CB -0.265 68.579 68.868 -0.040 0.000 0.863 76 T HN 0.540 nan 8.240 nan 0.000 0.422 77 R N -0.318 120.158 120.500 -0.040 0.000 2.081 77 R HA -0.086 4.258 4.340 0.006 0.000 0.235 77 R C 2.418 178.730 176.300 0.020 0.000 1.131 77 R CA 1.627 57.711 56.100 -0.026 0.000 0.960 77 R CB -0.451 29.807 30.300 -0.069 0.000 0.856 77 R HN 0.597 nan 8.270 nan 0.000 0.436 78 H N 0.671 119.691 119.070 -0.083 0.000 2.353 78 H HA -0.111 4.449 4.556 0.006 0.000 0.300 78 H C 2.207 177.436 175.328 -0.164 0.000 1.090 78 H CA 1.685 57.688 56.048 -0.076 0.000 1.327 78 H CB 0.234 29.979 29.762 -0.029 0.000 1.383 78 H HN 0.022 nan 8.280 nan 0.000 0.508 79 K N 0.343 120.830 120.400 0.145 0.000 2.057 79 K HA -0.213 4.110 4.320 0.006 0.000 0.207 79 K C 2.150 178.799 176.600 0.082 0.000 1.049 79 K CA 1.796 58.147 56.287 0.106 0.000 0.931 79 K CB 0.041 32.628 32.500 0.144 0.000 0.714 79 K HN 0.194 nan 8.250 nan 0.000 0.440 80 E N 1.043 121.283 120.200 0.066 0.000 2.150 80 E HA -0.121 4.232 4.350 0.006 0.000 0.193 80 E C 1.714 178.359 176.600 0.076 0.000 0.985 80 E CA 1.110 57.546 56.400 0.060 0.000 0.814 80 E CB -0.136 29.588 29.700 0.039 0.000 0.752 80 E HN 0.419 nan 8.360 nan 0.000 0.466 81 I N -0.257 120.359 120.570 0.076 0.000 2.202 81 I HA -0.273 3.901 4.170 0.006 0.000 0.242 81 I C 2.166 178.403 176.117 0.199 0.000 1.091 81 I CA 1.476 62.862 61.300 0.143 0.000 1.368 81 I CB -0.399 37.671 38.000 0.117 0.000 1.058 81 I HN 0.277 nan 8.210 nan 0.000 0.410 82 H N -0.123 118.950 119.070 0.005 0.000 2.319 82 H HA -0.170 4.389 4.556 0.006 0.000 0.299 82 H C 2.458 177.710 175.328 -0.126 0.000 1.092 82 H CA 0.960 56.773 56.048 -0.393 0.000 1.302 82 H CB 0.005 29.420 29.762 -0.578 0.000 1.373 82 H HN 0.171 nan 8.280 nan 0.000 0.497 83 R N 1.157 121.731 120.500 0.124 0.000 2.091 83 R HA -0.135 4.208 4.340 0.006 0.000 0.238 83 R C 2.225 178.550 176.300 0.043 0.000 1.136 83 R CA 1.405 57.559 56.100 0.089 0.000 0.959 83 R CB 0.013 30.358 30.300 0.075 0.000 0.856 83 R HN 0.360 nan 8.270 nan 0.000 0.437 84 R N -0.920 119.612 120.500 0.054 0.000 2.090 84 R HA -0.113 4.230 4.340 0.006 0.000 0.228 84 R C 2.174 178.447 176.300 -0.045 0.000 1.110 84 R CA 1.210 57.321 56.100 0.018 0.000 0.973 84 R CB -0.415 29.924 30.300 0.063 0.000 0.869 84 R HN 0.185 nan 8.270 nan 0.000 0.440 85 F N 1.540 121.348 119.950 -0.236 0.000 2.171 85 F HA -0.172 4.358 4.527 0.005 0.000 0.300 85 F C 1.966 177.535 175.800 -0.385 0.000 1.090 85 F CA 1.038 58.710 58.000 -0.546 0.000 1.293 85 F CB -0.308 38.020 39.000 -1.120 0.000 1.013 85 F HN -0.293 nan 8.300 nan 0.000 0.486 86 V N 0.636 120.387 119.914 -0.272 0.000 2.332 86 V HA -0.305 3.819 4.120 0.006 0.000 0.248 86 V C 2.329 178.237 176.094 -0.310 0.000 1.055 86 V CA 2.301 64.434 62.300 -0.277 0.000 1.038 86 V CB -0.758 31.045 31.823 -0.034 0.000 0.651 86 V HN 0.339 nan 8.190 nan 0.000 0.450 87 E N -0.048 120.016 120.200 -0.226 0.000 2.085 87 E HA -0.208 4.146 4.350 0.006 0.000 0.194 87 E C 2.296 178.709 176.600 -0.311 0.000 0.994 87 E CA 1.876 58.157 56.400 -0.199 0.000 0.801 87 E CB -0.364 29.257 29.700 -0.133 0.000 0.743 87 E HN 0.601 nan 8.360 nan 0.000 0.453 88 T N 1.122 115.400 114.554 -0.460 0.000 2.684 88 T HA -0.135 4.219 4.350 0.006 0.000 0.267 88 T C 2.160 176.306 174.700 -0.924 0.000 1.036 88 T CA 1.240 62.911 62.100 -0.716 0.000 1.148 88 T CB -0.246 68.129 68.868 -0.821 0.000 0.863 88 T HN -0.018 nan 8.240 nan 0.000 0.436 89 V N 1.520 120.914 119.914 -0.867 0.000 2.343 89 V HA -0.114 4.009 4.120 0.006 0.000 0.247 89 V C 2.501 178.581 176.094 -0.024 0.000 1.051 89 V CA 1.404 63.455 62.300 -0.415 0.000 1.036 89 V CB -0.734 30.757 31.823 -0.552 0.000 0.654 89 V HN 0.438 nan 8.190 nan 0.000 0.451 90 L N -0.190 120.953 121.223 -0.134 0.000 2.083 90 L HA -0.231 4.113 4.340 0.006 0.000 0.209 90 L C 2.591 179.451 176.870 -0.017 0.000 1.083 90 L CA 1.950 56.773 54.840 -0.028 0.000 0.752 90 L CB -0.567 41.451 42.059 -0.069 0.000 0.899 90 L HN 0.348 nan 8.230 nan 0.000 0.433 91 K N -0.413 119.925 120.400 -0.104 0.000 2.002 91 K HA -0.215 4.108 4.320 0.006 0.000 0.209 91 K C 2.130 178.758 176.600 0.047 0.000 1.048 91 K CA 1.533 57.777 56.287 -0.071 0.000 0.930 91 K CB -0.198 32.206 32.500 -0.160 0.000 0.714 91 K HN 0.174 nan 8.250 nan 0.000 0.438 92 W N 1.831 123.107 121.300 -0.039 0.000 2.325 92 W HA -0.183 4.480 4.660 0.004 0.000 0.299 92 W C 2.007 178.360 176.519 -0.276 0.000 1.215 92 W CA 1.315 58.602 57.345 -0.097 0.000 1.244 92 W CB -0.957 28.504 29.460 0.002 0.000 1.140 92 W HN 0.418 nan 8.180 nan 0.000 0.523 93 E N 0.606 120.816 120.200 0.017 0.000 2.097 93 E HA -0.243 4.111 4.350 0.006 0.000 0.196 93 E C 2.021 178.542 176.600 -0.132 0.000 1.000 93 E CA 2.063 58.355 56.400 -0.181 0.000 0.804 93 E CB -0.071 29.719 29.700 0.149 0.000 0.740 93 E HN 0.188 nan 8.360 nan 0.000 0.454 94 K N -0.129 120.246 120.400 -0.042 0.000 2.097 94 K HA -0.137 4.187 4.320 0.006 0.000 0.206 94 K C 2.272 178.844 176.600 -0.047 0.000 1.049 94 K CA 1.036 57.303 56.287 -0.033 0.000 0.933 94 K CB -0.040 32.454 32.500 -0.010 0.000 0.717 94 K HN 0.146 nan 8.250 nan 0.000 0.442 95 Q N 0.724 120.498 119.800 -0.042 0.000 2.291 95 Q HA -0.081 4.263 4.340 0.006 0.000 0.206 95 Q C 2.012 177.958 176.000 -0.091 0.000 0.976 95 Q CA 1.027 56.803 55.803 -0.045 0.000 0.875 95 Q CB -0.041 28.689 28.738 -0.013 0.000 0.927 95 Q HN 0.429 nan 8.270 nan 0.000 0.450 96 L N -0.667 120.465 121.223 -0.152 0.000 2.313 96 L HA -0.015 4.329 4.340 0.006 0.000 0.214 96 L C 2.370 179.181 176.870 -0.097 0.000 1.119 96 L CA 0.594 55.336 54.840 -0.163 0.000 0.809 96 L CB -0.671 41.224 42.059 -0.274 0.000 0.933 96 L HN 0.049 nan 8.230 nan 0.000 0.449 97 A N 0.731 123.507 122.820 -0.074 0.000 1.883 97 A HA -0.148 4.175 4.320 0.006 0.000 0.217 97 A C 2.287 179.850 177.584 -0.036 0.000 1.186 97 A CA 2.109 54.119 52.037 -0.045 0.000 0.624 97 A CB -0.435 18.546 19.000 -0.033 0.000 0.822 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 A N -1.055 121.744 122.820 -0.036 0.000 2.390 98 A HA 0.525 4.848 4.320 0.006 0.000 0.232 98 A C 1.270 178.836 177.584 -0.031 0.000 1.233 98 A CA 0.653 52.674 52.037 -0.027 0.000 0.907 98 A CB -0.602 18.386 19.000 -0.020 0.000 0.967 98 A HN 0.754 nan 8.150 nan 0.000 0.512 99 G N 0.505 109.279 108.800 -0.044 0.000 2.606 99 G HA2 0.422 4.386 3.960 0.006 0.000 0.252 99 G HA3 0.422 4.386 3.960 0.006 0.000 0.252 99 G C -0.414 174.462 174.900 -0.041 0.000 1.206 99 G CA 0.232 45.305 45.100 -0.046 0.000 0.861 99 G HN 0.439 nan 8.290 nan 0.000 0.561 100 D N -0.325 120.053 120.400 -0.037 0.000 2.592 100 D HA 0.407 5.051 4.640 0.006 0.000 0.259 100 D C -2.160 174.119 176.300 -0.034 0.000 1.144 100 D CA -1.899 52.082 54.000 -0.031 0.000 1.080 100 D CB 0.434 41.220 40.800 -0.023 0.000 1.225 100 D HN 0.082 nan 8.370 nan 0.000 0.619 101 P HA -0.130 nan 4.420 nan 0.000 0.219 101 P C 0.884 178.169 177.300 -0.025 0.000 1.146 101 P CA 1.234 64.315 63.100 -0.031 0.000 0.808 101 P CB 0.186 31.866 31.700 -0.034 0.000 0.779 102 E N -0.556 119.630 120.200 -0.022 0.000 2.028 102 E HA -0.092 4.262 4.350 0.006 0.000 0.191 102 E C 2.128 178.712 176.600 -0.027 0.000 0.988 102 E CA 1.056 57.447 56.400 -0.017 0.000 0.799 102 E CB -1.260 28.432 29.700 -0.013 0.000 0.755 102 E HN 0.125 nan 8.360 nan 0.000 0.447 103 V N 1.648 121.539 119.914 -0.039 0.000 2.490 103 V HA -0.192 3.932 4.120 0.006 0.000 0.250 103 V C 2.593 178.634 176.094 -0.089 0.000 1.061 103 V CA 1.181 63.444 62.300 -0.060 0.000 1.064 103 V CB -0.535 31.250 31.823 -0.063 0.000 0.670 103 V HN 0.042 nan 8.190 nan 0.000 0.461 104 V N -0.732 119.140 119.914 -0.071 0.000 2.407 104 V HA -0.269 3.855 4.120 0.006 0.000 0.248 104 V C 2.484 178.556 176.094 -0.037 0.000 1.055 104 V CA 1.726 63.987 62.300 -0.066 0.000 1.049 104 V CB -0.583 31.221 31.823 -0.031 0.000 0.662 104 V HN 0.411 nan 8.190 nan 0.000 0.455 105 M N -0.324 119.271 119.600 -0.009 0.000 2.175 105 M HA -0.113 4.371 4.480 0.006 0.000 0.264 105 M C 2.253 178.539 176.300 -0.024 0.000 1.063 105 M CA 1.747 57.064 55.300 0.029 0.000 1.119 105 M CB -1.682 30.950 32.600 0.053 0.000 1.377 105 M HN 0.380 nan 8.290 nan 0.000 0.415 106 T N 0.512 115.028 114.554 -0.063 0.000 2.777 106 T HA -0.100 4.253 4.350 0.006 0.000 0.266 106 T C 1.828 176.398 174.700 -0.217 0.000 1.040 106 T CA 1.925 63.968 62.100 -0.096 0.000 1.141 106 T CB -0.291 68.529 68.868 -0.079 0.000 0.868 106 T HN 0.400 nan 8.240 nan 0.000 0.444 107 T N 2.674 117.042 114.554 -0.309 0.000 2.674 107 T HA 0.001 4.355 4.350 0.006 0.000 0.265 107 T C 2.015 176.448 174.700 -0.444 0.000 1.039 107 T CA 0.953 62.692 62.100 -0.601 0.000 1.150 107 T CB -0.608 67.989 68.868 -0.451 0.000 0.864 107 T HN 0.217 nan 8.240 nan 0.000 0.427 108 L N 0.382 121.511 121.223 -0.157 0.000 2.013 108 L HA -0.184 4.159 4.340 0.006 0.000 0.212 108 L C 2.970 179.816 176.870 -0.041 0.000 1.073 108 L CA 1.563 56.384 54.840 -0.031 0.000 0.753 108 L CB -0.477 41.619 42.059 0.060 0.000 0.890 108 L HN 0.193 nan 8.230 nan 0.000 0.432 109 R N -0.512 119.953 120.500 -0.059 0.000 2.096 109 R HA -0.129 4.215 4.340 0.006 0.000 0.235 109 R C 2.311 178.616 176.300 0.008 0.000 1.127 109 R CA 1.193 57.281 56.100 -0.020 0.000 0.968 109 R CB -0.598 29.694 30.300 -0.014 0.000 0.861 109 R HN 0.479 nan 8.270 nan 0.000 0.440 110 G N 0.937 109.680 108.800 -0.096 0.000 2.404 110 G HA2 -0.207 3.757 3.960 0.006 0.000 0.215 110 G HA3 -0.207 3.757 3.960 0.006 0.000 0.215 110 G C 1.430 176.485 174.900 0.259 0.000 1.174 110 G CA 0.290 45.405 45.100 0.025 0.000 0.780 110 G HN 0.109 nan 8.290 nan 0.000 0.537 111 L N 0.183 121.449 121.223 0.071 0.000 1.989 111 L HA -0.135 4.209 4.340 0.006 0.000 0.211 111 L C 3.043 180.132 176.870 0.364 0.000 1.071 111 L CA 0.809 55.895 54.840 0.410 0.000 0.749 111 L CB -0.653 41.576 42.059 0.282 0.000 0.890 111 L HN 0.094 nan 8.230 nan 0.000 0.431 112 V N -0.178 119.857 119.914 0.201 0.000 2.233 112 V HA -0.366 3.758 4.120 0.006 0.000 0.247 112 V C 2.376 178.560 176.094 0.151 0.000 1.050 112 V CA 2.179 64.566 62.300 0.144 0.000 1.010 112 V CB -0.593 31.267 31.823 0.061 0.000 0.637 112 V HN 0.558 nan 8.190 nan 0.000 0.444 113 D N -1.348 119.149 120.400 0.160 0.000 2.154 113 D HA -0.289 4.355 4.640 0.006 0.000 0.190 113 D C 1.937 178.341 176.300 0.173 0.000 1.003 113 D CA 2.230 56.321 54.000 0.151 0.000 0.849 113 D CB -0.200 40.714 40.800 0.190 0.000 0.942 113 D HN 0.602 nan 8.370 nan 0.000 0.446 114 W N 0.489 121.855 121.300 0.111 0.000 2.379 114 W HA -0.119 4.544 4.660 0.005 0.000 0.307 114 W C 2.373 178.843 176.519 -0.081 0.000 1.200 114 W CA 1.016 58.357 57.345 -0.007 0.000 1.297 114 W CB -0.702 28.698 29.460 -0.100 0.000 1.140 114 W HN 0.054 nan 8.180 nan 0.000 0.507 115 L N 0.251 121.640 121.223 0.277 0.000 1.970 115 L HA -0.231 4.113 4.340 0.006 0.000 0.212 115 L C 2.357 179.193 176.870 -0.055 0.000 1.071 115 L CA 2.200 57.141 54.840 0.170 0.000 0.751 115 L CB -1.391 40.831 42.059 0.272 0.000 0.889 115 L HN -0.051 nan 8.230 nan 0.000 0.432 116 V N 0.105 119.992 119.914 -0.045 0.000 2.287 116 V HA -0.348 3.775 4.120 0.006 0.000 0.248 116 V C 2.411 178.397 176.094 -0.179 0.000 1.053 116 V CA 2.107 64.339 62.300 -0.114 0.000 1.027 116 V CB -1.012 30.759 31.823 -0.087 0.000 0.646 116 V HN 0.661 nan 8.190 nan 0.000 0.447 117 N N -0.105 118.477 118.700 -0.198 0.000 2.069 117 N HA -0.246 4.497 4.740 0.006 0.000 0.191 117 N C 1.869 177.172 175.510 -0.346 0.000 1.031 117 N CA 2.197 55.099 53.050 -0.246 0.000 0.852 117 N CB -0.354 37.992 38.487 -0.234 0.000 1.018 117 N HN 0.667 nan 8.380 nan 0.000 0.423 118 H N -0.207 118.480 119.070 -0.637 0.000 2.319 118 H HA 0.027 4.587 4.556 0.006 0.000 0.299 118 H C 1.961 177.076 175.328 -0.356 0.000 1.092 118 H CA 2.180 57.808 56.048 -0.701 0.000 1.302 118 H CB -0.267 28.697 29.762 -1.330 0.000 1.373 118 H HN 0.282 nan 8.280 nan 0.000 0.497 119 I N -0.331 120.081 120.570 -0.264 0.000 2.113 119 I HA -0.316 3.858 4.170 0.006 0.000 0.238 119 I C 2.448 178.424 176.117 -0.235 0.000 1.070 119 I CA 1.716 62.876 61.300 -0.233 0.000 1.332 119 I CB -0.315 37.503 38.000 -0.303 0.000 1.044 119 I HN 0.354 nan 8.210 nan 0.000 0.402 120 M N -0.044 119.417 119.600 -0.232 0.000 2.159 120 M HA -0.215 4.269 4.480 0.006 0.000 0.263 120 M C 2.367 178.542 176.300 -0.210 0.000 1.063 120 M CA 1.767 56.947 55.300 -0.200 0.000 1.110 120 M CB -0.198 32.294 32.600 -0.181 0.000 1.374 120 M HN 0.135 nan 8.290 nan 0.000 0.411 121 K N -0.455 119.792 120.400 -0.255 0.000 2.190 121 K HA -0.052 4.272 4.320 0.006 0.000 0.202 121 K C 1.747 178.165 176.600 -0.303 0.000 1.045 121 K CA 0.689 56.828 56.287 -0.247 0.000 0.976 121 K CB 0.381 32.745 32.500 -0.228 0.000 0.849 121 K HN 0.075 nan 8.250 nan 0.000 0.468 122 E N 1.168 121.086 120.200 -0.469 0.000 2.057 122 E HA -0.085 4.268 4.350 0.006 0.000 0.190 122 E C 1.650 178.013 176.600 -0.395 0.000 0.969 122 E CA 0.904 56.968 56.400 -0.561 0.000 0.812 122 E CB -0.169 28.928 29.700 -1.005 0.000 0.777 122 E HN 0.302 nan 8.360 nan 0.000 0.455 123 D N 1.205 121.374 120.400 -0.385 0.000 2.178 123 D HA -0.095 4.549 4.640 0.006 0.000 0.202 123 D C 1.683 177.487 176.300 -0.826 0.000 0.974 123 D CA 0.755 54.535 54.000 -0.367 0.000 0.841 123 D CB -0.074 40.772 40.800 0.076 0.000 0.953 123 D HN 0.115 nan 8.370 nan 0.000 0.478 124 K N 0.652 120.804 120.400 -0.413 0.000 2.209 124 K HA -0.089 4.234 4.320 0.006 0.000 0.204 124 K C 1.919 178.374 176.600 -0.241 0.000 1.048 124 K CA 0.698 56.805 56.287 -0.300 0.000 0.940 124 K CB 0.094 32.488 32.500 -0.178 0.000 0.729 124 K HN 0.110 nan 8.250 nan 0.000 0.451 125 K N 0.194 120.476 120.400 -0.196 0.000 2.209 125 K HA -0.178 4.145 4.320 0.006 0.000 0.204 125 K C 1.806 178.457 176.600 0.085 0.000 1.048 125 K CA 1.508 57.781 56.287 -0.024 0.000 0.940 125 K CB -0.103 32.424 32.500 0.045 0.000 0.729 125 K HN 0.361 nan 8.250 nan 0.000 0.451 126 Y N -0.496 119.817 120.300 0.022 0.000 2.482 126 Y HA 0.235 4.788 4.550 0.006 0.000 0.270 126 Y C 1.644 177.536 175.900 -0.012 0.000 1.152 126 Y CA -0.400 57.598 58.100 -0.171 0.000 1.292 126 Y CB -0.521 37.607 38.460 -0.553 0.000 1.070 126 Y HN 0.014 nan 8.280 nan 0.000 0.528 127 E N 1.371 121.644 120.200 0.120 0.000 2.017 127 E HA -0.200 4.153 4.350 0.006 0.000 0.193 127 E C 2.360 179.040 176.600 0.133 0.000 0.997 127 E CA 1.535 58.027 56.400 0.153 0.000 0.804 127 E CB -0.174 29.550 29.700 0.039 0.000 0.757 127 E HN 0.524 nan 8.360 nan 0.000 0.448 128 A N 0.490 123.377 122.820 0.111 0.000 1.865 128 A HA -0.239 4.085 4.320 0.006 0.000 0.217 128 A C 2.115 179.765 177.584 0.110 0.000 1.191 128 A CA 1.737 53.829 52.037 0.093 0.000 0.623 128 A CB -1.261 17.792 19.000 0.088 0.000 0.826 128 A HN 0.604 nan 8.150 nan 0.000 0.444 129 Y N 0.508 120.849 120.300 0.068 0.000 2.102 129 Y HA -0.254 4.300 4.550 0.006 0.000 0.280 129 Y C 1.990 177.900 175.900 0.017 0.000 1.178 129 Y CA 2.273 60.420 58.100 0.079 0.000 1.146 129 Y CB -0.235 38.328 38.460 0.172 0.000 0.968 129 Y HN 0.234 nan 8.280 nan 0.000 0.504 130 L N -0.793 120.486 121.223 0.093 0.000 2.179 130 L HA -0.097 4.246 4.340 0.006 0.000 0.208 130 L C 2.537 179.301 176.870 -0.176 0.000 1.096 130 L CA 0.906 55.674 54.840 -0.120 0.000 0.779 130 L CB -0.429 41.580 42.059 -0.083 0.000 0.922 130 L HN 0.094 nan 8.230 nan 0.000 0.443 131 R N 0.114 120.575 120.500 -0.066 0.000 2.092 131 R HA -0.184 4.159 4.340 0.006 0.000 0.231 131 R C 2.153 178.404 176.300 -0.082 0.000 1.119 131 R CA 1.227 57.293 56.100 -0.057 0.000 0.970 131 R CB -0.132 30.165 30.300 -0.005 0.000 0.864 131 R HN 0.352 nan 8.270 nan 0.000 0.440 132 E N 0.850 120.990 120.200 -0.101 0.000 2.268 132 E HA -0.162 4.192 4.350 0.006 0.000 0.195 132 E C 0.971 177.490 176.600 -0.135 0.000 0.995 132 E CA 0.881 57.217 56.400 -0.107 0.000 0.836 132 E CB 0.236 29.864 29.700 -0.120 0.000 0.763 132 E HN 0.202 nan 8.360 nan 0.000 0.491 133 R N -0.998 119.382 120.500 -0.200 0.000 2.515 133 R HA 0.166 4.510 4.340 0.006 0.000 0.294 133 R C 0.714 176.932 176.300 -0.137 0.000 1.021 133 R CA 0.446 56.447 56.100 -0.165 0.000 1.081 133 R CB 0.804 30.980 30.300 -0.208 0.000 1.263 133 R HN 0.237 nan 8.270 nan 0.000 0.557 134 G N 0.733 109.461 108.800 -0.120 0.000 2.153 134 G HA2 -0.264 3.699 3.960 0.006 0.000 0.252 134 G HA3 -0.264 3.699 3.960 0.006 0.000 0.252 134 G C 0.238 175.075 174.900 -0.105 0.000 0.994 134 G CA 0.168 45.222 45.100 -0.077 0.000 0.698 134 G HN 0.167 nan 8.290 nan 0.000 0.521 135 V N 0.135 119.916 119.914 -0.221 0.000 2.732 135 V HA 0.751 4.875 4.120 0.006 0.000 0.297 135 V C 0.788 176.835 176.094 -0.079 0.000 1.060 135 V CA 0.641 62.811 62.300 -0.217 0.000 1.038 135 V CB 1.559 33.130 31.823 -0.420 0.000 1.003 135 V HN 0.858 nan 8.190 nan 0.000 0.481 136 S N 0.000 115.691 115.700 -0.014 0.000 2.498 136 S HA 0.000 4.474 4.470 0.006 0.000 0.327 136 S CA 0.000 58.215 58.200 0.024 0.000 1.107 136 S CB 0.000 63.212 63.200 0.019 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517