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 1l8h_1_B DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.892 176.870 0.037 0.000 1.165 14 L CA 0.000 54.854 54.840 0.023 0.000 0.813 14 L CB 0.000 42.074 42.059 0.024 0.000 0.961 15 L N 0.938 122.183 121.223 0.036 0.000 2.332 15 L HA 0.432 4.773 4.340 0.001 0.000 0.269 15 L C -0.577 176.348 176.870 0.092 0.000 1.016 15 L CA -0.486 54.389 54.840 0.057 0.000 0.809 15 L CB 1.396 43.473 42.059 0.029 0.000 1.280 15 L HN 0.691 nan 8.230 nan 0.000 0.447 16 Y N 0.639 120.937 120.300 -0.004 0.000 2.359 16 Y HA 0.337 4.888 4.550 0.001 0.000 0.330 16 Y C 0.077 175.974 175.900 -0.005 0.000 1.143 16 Y CA 0.408 58.505 58.100 -0.004 0.000 1.318 16 Y CB 1.080 39.538 38.460 -0.004 0.000 1.234 16 Y HN 0.618 nan 8.280 nan 0.000 0.522 17 T N 6.200 120.216 114.554 -0.896 0.000 3.193 17 T HA 0.258 4.609 4.350 0.001 0.000 0.332 17 T C 0.026 174.294 174.700 -0.718 0.000 1.208 17 T CA -0.823 60.825 62.100 -0.754 0.000 1.080 17 T CB 0.977 69.663 68.868 -0.302 0.000 1.180 17 T HN 0.860 nan 8.240 nan 0.000 0.469 18 R N 2.340 122.501 120.500 -0.566 0.000 2.395 18 R HA 0.042 4.383 4.340 0.001 0.000 0.203 18 R C 0.782 177.004 176.300 -0.130 0.000 1.076 18 R CA -0.027 55.928 56.100 -0.241 0.000 1.059 18 R CB -0.143 30.084 30.300 -0.121 0.000 0.860 18 R HN 0.369 nan 8.270 nan 0.000 0.476 19 N N 2.892 121.501 118.700 -0.152 0.000 2.416 19 N HA -0.086 4.654 4.740 0.001 0.000 0.271 19 N C -0.161 175.319 175.510 -0.050 0.000 1.245 19 N CA 0.273 53.271 53.050 -0.086 0.000 0.940 19 N CB 0.560 38.994 38.487 -0.087 0.000 1.175 19 N HN 0.204 nan 8.380 nan 0.000 0.483 20 D N 2.674 123.057 120.400 -0.028 0.000 2.826 20 D HA -0.044 4.596 4.640 0.001 0.000 0.247 20 D C 0.119 176.415 176.300 -0.007 0.000 1.238 20 D CA -0.261 53.734 54.000 -0.008 0.000 0.894 20 D CB -0.546 40.254 40.800 -0.001 0.000 1.100 20 D HN 0.118 nan 8.370 nan 0.000 0.453 21 V N -1.568 118.339 119.914 -0.012 0.000 2.472 21 V HA 0.443 4.563 4.120 0.001 0.000 0.290 21 V C 0.602 176.694 176.094 -0.003 0.000 1.037 21 V CA -1.212 61.082 62.300 -0.010 0.000 0.908 21 V CB 0.991 32.804 31.823 -0.017 0.000 0.985 21 V HN 0.259 nan 8.190 nan 0.000 0.454 22 S N 1.518 117.217 115.700 -0.001 0.000 2.642 22 S HA -0.077 4.393 4.470 0.001 0.000 0.308 22 S C 0.548 175.150 174.600 0.003 0.000 1.255 22 S CA 0.481 58.683 58.200 0.003 0.000 1.057 22 S CB -0.055 63.145 63.200 0.001 0.000 0.785 22 S HN 0.862 nan 8.310 nan 0.000 0.500 23 D N 2.392 122.798 120.400 0.009 0.000 2.265 23 D HA -0.084 4.556 4.640 0.001 0.000 0.208 23 D C 1.930 178.233 176.300 0.005 0.000 0.977 23 D CA 1.424 55.430 54.000 0.010 0.000 0.871 23 D CB -0.277 40.533 40.800 0.017 0.000 0.925 23 D HN 0.617 nan 8.370 nan 0.000 0.485 24 S N 0.238 115.940 115.700 0.003 0.000 2.349 24 S HA -0.207 4.263 4.470 0.001 0.000 0.216 24 S C 1.828 176.426 174.600 -0.003 0.000 1.033 24 S CA 1.241 59.441 58.200 0.000 0.000 1.021 24 S CB -0.150 63.050 63.200 -0.000 0.000 0.968 24 S HN 0.208 nan 8.310 nan 0.000 0.426 25 E N 0.645 120.842 120.200 -0.005 0.000 2.110 25 E HA -0.114 4.237 4.350 0.001 0.000 0.193 25 E C 2.336 178.930 176.600 -0.010 0.000 0.988 25 E CA 0.938 57.333 56.400 -0.008 0.000 0.804 25 E CB -0.073 29.621 29.700 -0.010 0.000 0.745 25 E HN 0.482 nan 8.360 nan 0.000 0.458 26 K N 1.026 121.420 120.400 -0.009 0.000 1.988 26 K HA -0.218 4.103 4.320 0.001 0.000 0.221 26 K C 2.128 178.722 176.600 -0.010 0.000 1.053 26 K CA 1.610 57.890 56.287 -0.011 0.000 0.959 26 K CB -0.151 32.345 32.500 -0.008 0.000 0.728 26 K HN -0.009 nan 8.250 nan 0.000 0.447 27 K N 0.292 120.689 120.400 -0.005 0.000 2.032 27 K HA -0.174 4.147 4.320 0.001 0.000 0.209 27 K C 2.284 178.880 176.600 -0.007 0.000 1.048 27 K CA 1.354 57.638 56.287 -0.004 0.000 0.927 27 K CB -0.268 32.232 32.500 -0.001 0.000 0.712 27 K HN 0.204 nan 8.250 nan 0.000 0.441 28 A N 1.128 123.943 122.820 -0.007 0.000 1.892 28 A HA -0.215 4.106 4.320 0.001 0.000 0.218 28 A C 2.322 179.898 177.584 -0.013 0.000 1.188 28 A CA 2.356 54.388 52.037 -0.009 0.000 0.631 28 A CB -1.111 17.883 19.000 -0.008 0.000 0.822 28 A HN 0.297 nan 8.150 nan 0.000 0.447 29 T N -0.299 114.246 114.554 -0.016 0.000 2.701 29 T HA -0.113 4.237 4.350 0.001 0.000 0.263 29 T C 1.866 176.552 174.700 -0.023 0.000 1.040 29 T CA 1.582 63.669 62.100 -0.021 0.000 1.147 29 T CB -0.575 68.279 68.868 -0.024 0.000 0.865 29 T HN 0.156 nan 8.240 nan 0.000 0.426 30 V N 2.142 122.044 119.914 -0.021 0.000 2.527 30 V HA -0.205 3.915 4.120 0.001 0.000 0.255 30 V C 2.572 178.655 176.094 -0.018 0.000 1.081 30 V CA 1.618 63.905 62.300 -0.021 0.000 1.092 30 V CB -0.644 31.170 31.823 -0.016 0.000 0.673 30 V HN 0.484 nan 8.190 nan 0.000 0.470 31 E N -0.294 119.897 120.200 -0.015 0.000 2.028 31 E HA -0.144 4.206 4.350 0.001 0.000 0.190 31 E C 2.158 178.750 176.600 -0.014 0.000 0.984 31 E CA 0.943 57.336 56.400 -0.011 0.000 0.800 31 E CB -0.554 29.141 29.700 -0.007 0.000 0.758 31 E HN 0.488 nan 8.360 nan 0.000 0.448 32 L N 1.106 122.319 121.223 -0.017 0.000 2.012 32 L HA -0.165 4.175 4.340 0.001 0.000 0.210 32 L C 2.185 179.037 176.870 -0.031 0.000 1.073 32 L CA 1.403 56.231 54.840 -0.020 0.000 0.748 32 L CB -0.767 41.278 42.059 -0.023 0.000 0.891 32 L HN 0.036 nan 8.230 nan 0.000 0.431 33 L N 0.122 121.321 121.223 -0.041 0.000 1.961 33 L HA -0.211 4.129 4.340 0.001 0.000 0.210 33 L C 2.462 179.299 176.870 -0.055 0.000 1.072 33 L CA 1.763 56.566 54.840 -0.061 0.000 0.749 33 L CB -1.499 40.524 42.059 -0.059 0.000 0.889 33 L HN 0.396 nan 8.230 nan 0.000 0.432 34 N N -0.480 118.198 118.700 -0.036 0.000 2.247 34 N HA -0.243 4.498 4.740 0.001 0.000 0.189 34 N C 2.036 177.541 175.510 -0.009 0.000 1.009 34 N CA 1.007 54.044 53.050 -0.022 0.000 0.872 34 N CB -0.088 38.392 38.487 -0.013 0.000 0.980 34 N HN 0.301 nan 8.380 nan 0.000 0.436 35 R N 0.640 121.135 120.500 -0.007 0.000 2.062 35 R HA -0.082 4.259 4.340 0.001 0.000 0.231 35 R C 1.925 178.243 176.300 0.030 0.000 1.136 35 R CA 1.150 57.256 56.100 0.010 0.000 0.948 35 R CB 0.076 30.380 30.300 0.008 0.000 0.845 35 R HN 0.199 nan 8.270 nan 0.000 0.430 36 Q N 0.113 119.919 119.800 0.011 0.000 2.050 36 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 36 Q C 2.291 178.326 176.000 0.059 0.000 0.980 36 Q CA 1.469 57.296 55.803 0.041 0.000 0.840 36 Q CB -0.490 28.180 28.738 -0.113 0.000 0.898 36 Q HN 0.241 nan 8.270 nan 0.000 0.424 37 V N 1.903 121.792 119.914 -0.041 0.000 2.250 37 V HA -0.293 3.828 4.120 0.001 0.000 0.250 37 V C 2.416 178.558 176.094 0.080 0.000 1.060 37 V CA 1.662 63.955 62.300 -0.013 0.000 1.030 37 V CB -0.727 31.079 31.823 -0.028 0.000 0.643 37 V HN 0.258 nan 8.190 nan 0.000 0.445 38 I N -0.130 120.477 120.570 0.062 0.000 2.118 38 I HA -0.346 3.824 4.170 0.001 0.000 0.241 38 I C 2.562 178.731 176.117 0.086 0.000 1.070 38 I CA 2.242 63.580 61.300 0.063 0.000 1.327 38 I CB -1.502 36.524 38.000 0.043 0.000 1.034 38 I HN 0.484 nan 8.210 nan 0.000 0.405 39 Q N 0.291 120.158 119.800 0.112 0.000 2.061 39 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 39 Q C 2.406 178.457 176.000 0.086 0.000 0.984 39 Q CA 1.948 57.808 55.803 0.095 0.000 0.846 39 Q CB -0.151 28.659 28.738 0.120 0.000 0.902 39 Q HN 0.321 nan 8.270 nan 0.000 0.421 40 F N 0.578 120.496 119.950 -0.053 0.000 2.075 40 F HA -0.183 4.344 4.527 0.001 0.000 0.297 40 F C 2.184 177.958 175.800 -0.042 0.000 1.113 40 F CA 1.157 59.122 58.000 -0.058 0.000 1.218 40 F CB -0.499 38.483 39.000 -0.030 0.000 0.984 40 F HN 0.097 nan 8.300 nan 0.000 0.472 41 I N -0.077 120.602 120.570 0.182 0.000 2.145 41 I HA -0.372 3.799 4.170 0.001 0.000 0.244 41 I C 2.263 178.404 176.117 0.040 0.000 1.075 41 I CA 1.988 63.344 61.300 0.093 0.000 1.332 41 I CB -0.527 37.517 38.000 0.073 0.000 1.033 41 I HN 0.136 nan 8.210 nan 0.000 0.410 42 D N 0.921 121.337 120.400 0.028 0.000 2.084 42 D HA -0.210 4.430 4.640 0.001 0.000 0.194 42 D C 2.032 178.303 176.300 -0.047 0.000 0.990 42 D CA 1.139 55.141 54.000 0.002 0.000 0.826 42 D CB -0.157 40.648 40.800 0.010 0.000 0.971 42 D HN 0.136 nan 8.370 nan 0.000 0.453 43 L N 0.490 121.645 121.223 -0.114 0.000 2.129 43 L HA -0.191 4.149 4.340 0.001 0.000 0.212 43 L C 2.265 179.032 176.870 -0.172 0.000 1.087 43 L CA 2.324 57.029 54.840 -0.224 0.000 0.757 43 L CB -0.936 40.841 42.059 -0.470 0.000 0.896 43 L HN 0.227 nan 8.230 nan 0.000 0.434 44 S N -1.228 114.411 115.700 -0.101 0.000 2.357 44 S HA -0.155 4.316 4.470 0.001 0.000 0.221 44 S C 1.962 176.507 174.600 -0.090 0.000 1.031 44 S CA 1.258 59.422 58.200 -0.061 0.000 0.982 44 S CB -0.892 62.305 63.200 -0.006 0.000 0.853 44 S HN 0.384 nan 8.310 nan 0.000 0.458 45 L N 1.489 122.675 121.223 -0.061 0.000 2.083 45 L HA -0.023 4.317 4.340 0.001 0.000 0.209 45 L C 2.533 179.335 176.870 -0.113 0.000 1.083 45 L CA 0.980 55.784 54.840 -0.060 0.000 0.752 45 L CB -0.755 41.312 42.059 0.014 0.000 0.899 45 L HN 0.295 nan 8.230 nan 0.000 0.433 46 I N -0.440 120.061 120.570 -0.115 0.000 2.208 46 I HA -0.261 3.910 4.170 0.001 0.000 0.245 46 I C 2.424 178.352 176.117 -0.315 0.000 1.097 46 I CA 1.723 62.896 61.300 -0.211 0.000 1.363 46 I CB -1.797 36.121 38.000 -0.136 0.000 1.051 46 I HN 0.314 nan 8.210 nan 0.000 0.413 47 T N 0.842 115.286 114.554 -0.184 0.000 2.746 47 T HA -0.135 4.215 4.350 0.001 0.000 0.267 47 T C 1.992 176.495 174.700 -0.329 0.000 1.039 47 T CA 0.973 62.977 62.100 -0.160 0.000 1.142 47 T CB -0.062 68.791 68.868 -0.024 0.000 0.866 47 T HN 0.151 nan 8.240 nan 0.000 0.444 48 K N 0.935 121.060 120.400 -0.459 0.000 2.057 48 K HA -0.060 4.260 4.320 0.001 0.000 0.207 48 K C 2.494 178.594 176.600 -0.833 0.000 1.049 48 K CA 1.221 56.971 56.287 -0.895 0.000 0.931 48 K CB -0.439 31.393 32.500 -1.113 0.000 0.714 48 K HN 0.296 nan 8.250 nan 0.000 0.440 49 Q N 0.773 120.350 119.800 -0.372 0.000 2.030 49 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 49 Q C 1.869 177.839 176.000 -0.050 0.000 0.986 49 Q CA 2.360 58.160 55.803 -0.005 0.000 0.843 49 Q CB -0.499 28.221 28.738 -0.031 0.000 0.904 49 Q HN 0.249 nan 8.270 nan 0.000 0.420 50 A N -0.400 122.249 122.820 -0.285 0.000 1.865 50 A HA -0.263 4.058 4.320 0.001 0.000 0.217 50 A C 2.034 179.463 177.584 -0.258 0.000 1.191 50 A CA 2.030 53.877 52.037 -0.316 0.000 0.623 50 A CB -1.390 17.464 19.000 -0.242 0.000 0.826 50 A HN 0.749 nan 8.150 nan 0.000 0.444 51 H N -1.298 117.581 119.070 -0.319 0.000 2.260 51 H HA -0.268 4.288 4.556 0.001 0.000 0.288 51 H C 1.908 177.274 175.328 0.064 0.000 1.094 51 H CA 2.868 58.747 56.048 -0.281 0.000 1.197 51 H CB -0.426 28.986 29.762 -0.584 0.000 1.346 51 H HN 0.621 nan 8.280 nan 0.000 0.486 52 W N 0.727 122.021 121.300 -0.009 0.000 2.335 52 W HA -0.076 4.584 4.660 0.000 0.000 0.311 52 W C 0.977 177.514 176.519 0.030 0.000 1.213 52 W CA 1.049 58.394 57.345 -0.001 0.000 1.274 52 W CB -0.895 28.607 29.460 0.070 0.000 1.148 52 W HN 0.335 nan 8.180 nan 0.000 0.498 53 N N 0.699 119.568 118.700 0.282 0.000 2.994 53 N HA 0.116 4.857 4.740 0.001 0.000 0.306 53 N C -0.252 175.363 175.510 0.174 0.000 1.348 53 N CA 0.229 53.423 53.050 0.240 0.000 1.109 53 N CB -0.309 38.346 38.487 0.281 0.000 1.415 53 N HN 0.199 nan 8.380 nan 0.000 0.529 54 M N -1.265 118.418 119.600 0.138 0.000 2.326 54 M HA 0.571 5.051 4.480 0.001 0.000 0.306 54 M C -0.776 175.650 176.300 0.209 0.000 1.054 54 M CA -0.730 54.675 55.300 0.175 0.000 0.922 54 M CB 2.593 35.220 32.600 0.046 0.000 1.632 54 M HN -0.210 nan 8.290 nan 0.000 0.436 55 R N 1.265 121.865 120.500 0.167 0.000 2.888 55 R HA 1.005 5.345 4.340 0.001 0.000 0.264 55 R C -0.278 176.067 176.300 0.075 0.000 1.045 55 R CA -0.465 55.621 56.100 -0.024 0.000 0.962 55 R CB 2.373 32.619 30.300 -0.090 0.000 1.210 55 R HN 1.134 nan 8.270 nan 0.000 0.479 56 G N -0.051 108.760 108.800 0.018 0.000 2.318 56 G HA2 0.220 4.181 3.960 0.001 0.000 0.367 56 G HA3 0.220 4.181 3.960 0.001 0.000 0.367 56 G C -1.462 173.492 174.900 0.091 0.000 1.260 56 G CA -0.534 44.603 45.100 0.061 0.000 1.055 56 G HN 0.720 nan 8.290 nan 0.000 0.484 57 A N -0.488 122.379 122.820 0.078 0.000 2.388 57 A HA 0.634 4.954 4.320 0.001 0.000 0.257 57 A C 1.147 178.782 177.584 0.084 0.000 1.095 57 A CA 1.388 53.466 52.037 0.069 0.000 0.791 57 A CB 0.168 19.192 19.000 0.040 0.000 1.029 57 A HN 2.523 nan 8.150 nan 0.000 0.489 58 N N -0.491 118.250 118.700 0.069 0.000 2.741 58 N HA -0.262 4.479 4.740 0.001 0.000 0.251 58 N C 0.136 175.671 175.510 0.042 0.000 1.112 58 N CA 1.532 54.599 53.050 0.029 0.000 0.750 58 N CB -1.917 36.566 38.487 -0.008 0.000 1.119 58 N HN 0.833 nan 8.380 nan 0.000 0.561 59 F N 0.495 120.433 119.950 -0.019 0.000 2.026 59 F HA -0.152 4.375 4.527 0.001 0.000 0.296 59 F C 2.080 177.881 175.800 0.002 0.000 1.133 59 F CA 1.937 59.929 58.000 -0.014 0.000 1.188 59 F CB -0.715 38.263 39.000 -0.036 0.000 0.968 59 F HN 0.181 nan 8.300 nan 0.000 0.476 60 I N 1.414 121.686 120.570 -0.496 0.000 2.113 60 I HA -0.304 3.867 4.170 0.001 0.000 0.242 60 I C 2.541 178.430 176.117 -0.380 0.000 1.064 60 I CA 1.825 62.766 61.300 -0.599 0.000 1.320 60 I CB -1.369 36.567 38.000 -0.107 0.000 1.028 60 I HN 0.348 nan 8.210 nan 0.000 0.406 61 A N -0.533 122.149 122.820 -0.230 0.000 1.873 61 A HA -0.223 4.098 4.320 0.001 0.000 0.218 61 A C 2.412 179.842 177.584 -0.256 0.000 1.193 61 A CA 2.680 54.593 52.037 -0.206 0.000 0.629 61 A CB -1.410 17.492 19.000 -0.163 0.000 0.826 61 A HN 0.356 nan 8.150 nan 0.000 0.447 62 V N -0.285 119.482 119.914 -0.245 0.000 2.453 62 V HA -0.239 3.882 4.120 0.001 0.000 0.247 62 V C 2.474 178.403 176.094 -0.276 0.000 1.048 62 V CA 1.993 64.147 62.300 -0.242 0.000 1.049 62 V CB -0.992 30.744 31.823 -0.145 0.000 0.672 62 V HN 0.811 nan 8.190 nan 0.000 0.457 63 H N 0.714 119.507 119.070 -0.463 0.000 2.319 63 H HA -0.199 4.357 4.556 0.001 0.000 0.297 63 H C 2.261 177.471 175.328 -0.196 0.000 1.097 63 H CA 2.317 58.092 56.048 -0.456 0.000 1.285 63 H CB 0.265 29.382 29.762 -1.074 0.000 1.368 63 H HN 0.579 nan 8.280 nan 0.000 0.495 64 E N 0.263 120.275 120.200 -0.313 0.000 2.051 64 E HA -0.144 4.206 4.350 0.001 0.000 0.189 64 E C 2.552 178.906 176.600 -0.410 0.000 0.979 64 E CA 0.669 56.888 56.400 -0.302 0.000 0.803 64 E CB -0.123 29.460 29.700 -0.195 0.000 0.761 64 E HN 0.435 nan 8.360 nan 0.000 0.451 65 M N 0.968 120.302 119.600 -0.445 0.000 2.089 65 M HA -0.251 4.230 4.480 0.001 0.000 0.257 65 M C 1.955 177.629 176.300 -1.042 0.000 1.071 65 M CA 1.493 56.404 55.300 -0.648 0.000 1.096 65 M CB -0.037 32.213 32.600 -0.582 0.000 1.330 65 M HN 0.092 nan 8.290 nan 0.000 0.403 66 L N 0.918 121.653 121.223 -0.813 0.000 2.012 66 L HA -0.270 4.071 4.340 0.001 0.000 0.210 66 L C 2.303 178.779 176.870 -0.657 0.000 1.073 66 L CA 2.041 56.441 54.840 -0.734 0.000 0.748 66 L CB -1.545 40.277 42.059 -0.395 0.000 0.891 66 L HN 0.424 nan 8.230 nan 0.000 0.431 67 D N -0.643 119.352 120.400 -0.675 0.000 2.133 67 D HA -0.181 4.460 4.640 0.001 0.000 0.195 67 D C 2.085 178.138 176.300 -0.412 0.000 0.997 67 D CA 1.426 55.047 54.000 -0.632 0.000 0.840 67 D CB -0.048 40.383 40.800 -0.615 0.000 0.947 67 D HN 0.391 nan 8.370 nan 0.000 0.452 68 G N -0.144 108.390 108.800 -0.444 0.000 2.446 68 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 68 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 68 G C 1.492 176.292 174.900 -0.166 0.000 1.168 68 G CA 0.567 45.488 45.100 -0.298 0.000 0.771 68 G HN 0.199 nan 8.290 nan 0.000 0.551 69 F N 0.993 120.702 119.950 -0.402 0.000 2.102 69 F HA 0.030 4.557 4.527 0.001 0.000 0.298 69 F C 2.654 178.396 175.800 -0.097 0.000 1.105 69 F CA 0.852 58.569 58.000 -0.471 0.000 1.239 69 F CB -1.070 37.607 39.000 -0.538 0.000 0.991 69 F HN 0.045 nan 8.300 nan 0.000 0.474 70 R N 0.622 121.150 120.500 0.046 0.000 2.113 70 R HA -0.200 4.141 4.340 0.001 0.000 0.244 70 R C 1.949 178.273 176.300 0.041 0.000 1.142 70 R CA 2.354 58.455 56.100 0.001 0.000 0.953 70 R CB -0.970 29.231 30.300 -0.165 0.000 0.860 70 R HN 0.284 nan 8.270 nan 0.000 0.438 71 T N 0.750 115.311 114.554 0.012 0.000 2.708 71 T HA -0.099 4.251 4.350 0.001 0.000 0.266 71 T C 1.892 176.653 174.700 0.102 0.000 1.037 71 T CA 1.576 63.695 62.100 0.032 0.000 1.146 71 T CB -0.376 68.492 68.868 -0.001 0.000 0.865 71 T HN 0.464 nan 8.240 nan 0.000 0.435 72 A N 1.405 124.345 122.820 0.201 0.000 1.883 72 A HA -0.041 4.280 4.320 0.001 0.000 0.217 72 A C 2.212 180.010 177.584 0.356 0.000 1.186 72 A CA 1.230 53.450 52.037 0.305 0.000 0.624 72 A CB -0.905 18.478 19.000 0.639 0.000 0.822 72 A HN 0.315 nan 8.150 nan 0.000 0.444 73 L N 0.214 121.681 121.223 0.407 0.000 1.971 73 L HA -0.226 4.114 4.340 0.001 0.000 0.215 73 L C 2.465 179.529 176.870 0.323 0.000 1.072 73 L CA 1.684 56.767 54.840 0.406 0.000 0.758 73 L CB -0.866 41.337 42.059 0.240 0.000 0.889 73 L HN 0.371 nan 8.230 nan 0.000 0.433 74 I N -1.166 119.512 120.570 0.180 0.000 2.185 74 I HA -0.429 3.741 4.170 0.001 0.000 0.246 74 I C 2.857 179.015 176.117 0.067 0.000 1.088 74 I CA 1.561 62.926 61.300 0.108 0.000 1.347 74 I CB -1.738 36.295 38.000 0.056 0.000 1.041 74 I HN 0.484 nan 8.210 nan 0.000 0.415 75 C N 1.234 120.550 119.300 0.026 0.000 2.418 75 C HA -0.233 4.227 4.460 0.001 0.000 0.280 75 C C 2.933 177.861 174.990 -0.103 0.000 1.223 75 C CA 1.176 60.146 59.018 -0.081 0.000 1.736 75 C CB -1.182 26.447 27.740 -0.185 0.000 2.056 75 C HN 0.482 nan 8.230 nan 0.000 0.459 76 H N 0.394 119.482 119.070 0.030 0.000 2.251 76 H HA -0.181 4.376 4.556 0.001 0.000 0.294 76 H C 2.308 177.527 175.328 -0.183 0.000 1.078 76 H CA 2.101 58.107 56.048 -0.070 0.000 1.246 76 H CB -1.322 28.424 29.762 -0.027 0.000 1.358 76 H HN 0.613 nan 8.280 nan 0.000 0.488 77 L N 0.565 121.779 121.223 -0.014 0.000 2.026 77 L HA -0.342 3.998 4.340 0.001 0.000 0.231 77 L C 2.643 179.463 176.870 -0.085 0.000 1.095 77 L CA 2.349 57.126 54.840 -0.104 0.000 0.810 77 L CB -0.615 41.509 42.059 0.108 0.000 0.909 77 L HN 0.296 nan 8.230 nan 0.000 0.444 78 A N -1.387 121.413 122.820 -0.033 0.000 1.972 78 A HA -0.202 4.119 4.320 0.001 0.000 0.219 78 A C 2.166 179.718 177.584 -0.053 0.000 1.169 78 A CA 2.260 54.276 52.037 -0.035 0.000 0.635 78 A CB -1.056 17.931 19.000 -0.022 0.000 0.810 78 A HN 0.641 nan 8.150 nan 0.000 0.446 79 T N 0.083 114.599 114.554 -0.063 0.000 2.746 79 T HA -0.137 4.213 4.350 0.001 0.000 0.267 79 T C 1.934 176.590 174.700 -0.073 0.000 1.039 79 T CA 1.775 63.838 62.100 -0.061 0.000 1.142 79 T CB -0.302 68.535 68.868 -0.053 0.000 0.866 79 T HN 0.485 nan 8.240 nan 0.000 0.444 80 M N 0.909 120.443 119.600 -0.110 0.000 2.099 80 M HA -0.005 4.476 4.480 0.001 0.000 0.262 80 M C 2.908 179.153 176.300 -0.091 0.000 1.067 80 M CA 1.519 56.743 55.300 -0.127 0.000 1.124 80 M CB -0.556 31.913 32.600 -0.219 0.000 1.353 80 M HN 0.291 nan 8.290 nan 0.000 0.410 81 A N 0.777 123.548 122.820 -0.082 0.000 1.892 81 A HA -0.229 4.091 4.320 0.001 0.000 0.218 81 A C 1.958 179.516 177.584 -0.044 0.000 1.188 81 A CA 2.103 54.108 52.037 -0.053 0.000 0.631 81 A CB -0.885 18.092 19.000 -0.038 0.000 0.822 81 A HN 0.580 nan 8.150 nan 0.000 0.447 82 E N -1.128 119.046 120.200 -0.043 0.000 2.077 82 E HA -0.244 4.106 4.350 0.001 0.000 0.193 82 E C 2.288 178.864 176.600 -0.040 0.000 0.989 82 E CA 1.232 57.609 56.400 -0.037 0.000 0.800 82 E CB -0.216 29.462 29.700 -0.036 0.000 0.746 82 E HN 0.460 nan 8.360 nan 0.000 0.452 83 R N 1.553 122.025 120.500 -0.046 0.000 2.094 83 R HA -0.173 4.167 4.340 0.001 0.000 0.239 83 R C 2.086 178.361 176.300 -0.042 0.000 1.137 83 R CA 1.963 58.036 56.100 -0.045 0.000 0.943 83 R CB -1.011 29.258 30.300 -0.052 0.000 0.850 83 R HN 0.166 nan 8.270 nan 0.000 0.433 84 A N -0.203 122.591 122.820 -0.043 0.000 1.849 84 A HA -0.179 4.142 4.320 0.001 0.000 0.217 84 A C 2.414 179.979 177.584 -0.032 0.000 1.202 84 A CA 2.321 54.336 52.037 -0.036 0.000 0.629 84 A CB -1.148 17.831 19.000 -0.035 0.000 0.834 84 A HN 0.197 nan 8.150 nan 0.000 0.447 85 V N 0.142 120.038 119.914 -0.030 0.000 2.370 85 V HA -0.391 3.730 4.120 0.001 0.000 0.252 85 V C 2.631 178.705 176.094 -0.034 0.000 1.068 85 V CA 2.477 64.760 62.300 -0.027 0.000 1.061 85 V CB -1.144 30.664 31.823 -0.025 0.000 0.656 85 V HN 0.678 nan 8.190 nan 0.000 0.455 86 Q N -0.501 119.276 119.800 -0.039 0.000 2.170 86 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 86 Q C 1.898 177.867 176.000 -0.052 0.000 0.976 86 Q CA 1.129 56.904 55.803 -0.047 0.000 0.858 86 Q CB -0.165 28.547 28.738 -0.045 0.000 0.907 86 Q HN 0.548 nan 8.270 nan 0.000 0.433 87 L N -0.372 120.825 121.223 -0.043 0.000 2.645 87 L HA 0.139 4.480 4.340 0.001 0.000 0.235 87 L C 0.991 177.841 176.870 -0.034 0.000 1.150 87 L CA 0.366 55.182 54.840 -0.040 0.000 0.911 87 L CB -0.242 41.797 42.059 -0.032 0.000 1.077 87 L HN 0.459 nan 8.230 nan 0.000 0.438 88 G N -0.540 108.238 108.800 -0.036 0.000 2.199 88 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 88 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 88 G C 0.652 175.545 174.900 -0.011 0.000 0.982 88 G CA -0.097 44.990 45.100 -0.023 0.000 0.632 88 G HN 0.521 nan 8.290 nan 0.000 0.529 89 G N -1.150 107.641 108.800 -0.015 0.000 2.553 89 G HA2 0.561 4.521 3.960 0.001 0.000 0.278 89 G HA3 0.561 4.521 3.960 0.001 0.000 0.278 89 G C -0.362 174.533 174.900 -0.009 0.000 1.349 89 G CA 0.276 45.370 45.100 -0.011 0.000 1.037 89 G HN 1.042 nan 8.290 nan 0.000 0.508 90 V N 0.551 120.461 119.914 -0.007 0.000 2.447 90 V HA 0.552 4.672 4.120 0.001 0.000 0.292 90 V C 0.521 176.611 176.094 -0.007 0.000 1.021 90 V CA -0.757 61.540 62.300 -0.005 0.000 0.850 90 V CB 0.974 32.797 31.823 -0.000 0.000 1.005 90 V HN 1.071 nan 8.190 nan 0.000 0.426 91 A N 6.827 129.641 122.820 -0.009 0.000 2.492 91 A HA 0.601 4.922 4.320 0.001 0.000 0.254 91 A C -0.314 177.268 177.584 -0.003 0.000 1.091 91 A CA 0.160 52.190 52.037 -0.010 0.000 0.768 91 A CB -0.071 18.920 19.000 -0.014 0.000 1.028 91 A HN 0.809 nan 8.150 nan 0.000 0.498 92 L N 3.034 124.257 121.223 -0.001 0.000 2.280 92 L HA 0.620 4.960 4.340 0.001 0.000 0.287 92 L C 0.915 177.791 176.870 0.011 0.000 1.023 92 L CA -0.123 54.720 54.840 0.006 0.000 0.819 92 L CB 1.808 43.871 42.059 0.007 0.000 1.212 92 L HN 0.846 nan 8.230 nan 0.000 0.420 93 G N 0.778 109.586 108.800 0.014 0.000 5.021 93 G HA2 0.145 4.106 3.960 0.001 0.000 0.254 93 G HA3 0.145 4.106 3.960 0.001 0.000 0.254 93 G C 0.138 175.053 174.900 0.024 0.000 0.932 93 G CA -0.086 45.026 45.100 0.021 0.000 0.743 93 G HN 0.517 nan 8.290 nan 0.000 0.441 94 T N -2.725 111.843 114.554 0.023 0.000 2.899 94 T HA 0.401 4.752 4.350 0.001 0.000 0.284 94 T C 1.657 176.374 174.700 0.028 0.000 1.004 94 T CA 0.400 62.515 62.100 0.025 0.000 1.043 94 T CB 1.671 70.551 68.868 0.021 0.000 1.013 94 T HN -0.104 nan 8.240 nan 0.000 0.518 95 T N 1.913 116.485 114.554 0.031 0.000 2.624 95 T HA -0.223 4.128 4.350 0.001 0.000 0.268 95 T C 2.276 176.995 174.700 0.032 0.000 1.041 95 T CA 1.908 64.029 62.100 0.035 0.000 1.159 95 T CB -0.416 68.474 68.868 0.037 0.000 0.863 95 T HN 0.785 nan 8.240 nan 0.000 0.434 96 Q N 1.197 121.013 119.800 0.028 0.000 2.014 96 Q HA -0.111 4.230 4.340 0.001 0.000 0.207 96 Q C 2.547 178.562 176.000 0.024 0.000 0.993 96 Q CA 1.454 57.271 55.803 0.025 0.000 0.850 96 Q CB -1.573 27.178 28.738 0.021 0.000 0.916 96 Q HN 0.471 nan 8.270 nan 0.000 0.417 97 V N 1.821 121.748 119.914 0.023 0.000 2.332 97 V HA -0.247 3.873 4.120 0.001 0.000 0.248 97 V C 2.583 178.692 176.094 0.025 0.000 1.055 97 V CA 1.524 63.837 62.300 0.021 0.000 1.038 97 V CB -0.621 31.214 31.823 0.019 0.000 0.651 97 V HN 0.236 nan 8.190 nan 0.000 0.450 98 I N 0.869 121.456 120.570 0.029 0.000 2.090 98 I HA -0.243 3.927 4.170 0.001 0.000 0.236 98 I C 2.498 178.635 176.117 0.032 0.000 1.064 98 I CA 1.941 63.261 61.300 0.032 0.000 1.324 98 I CB -1.789 36.233 38.000 0.037 0.000 1.044 98 I HN 0.459 nan 8.210 nan 0.000 0.399 99 N N 0.839 119.560 118.700 0.034 0.000 2.247 99 N HA -0.212 4.528 4.740 0.001 0.000 0.189 99 N C 1.913 177.440 175.510 0.029 0.000 1.009 99 N CA 1.863 54.934 53.050 0.034 0.000 0.872 99 N CB 0.133 38.641 38.487 0.035 0.000 0.980 99 N HN 0.379 nan 8.380 nan 0.000 0.436 100 S N 0.484 116.199 115.700 0.026 0.000 2.311 100 S HA 0.022 4.493 4.470 0.001 0.000 0.209 100 S C 1.520 176.133 174.600 0.021 0.000 1.029 100 S CA 0.845 59.058 58.200 0.022 0.000 0.968 100 S CB -0.066 63.146 63.200 0.020 0.000 0.946 100 S HN 0.372 nan 8.310 nan 0.000 0.450 101 K N 1.221 121.634 120.400 0.021 0.000 2.444 101 K HA 0.101 4.421 4.320 0.001 0.000 0.193 101 K C 0.439 177.053 176.600 0.022 0.000 1.024 101 K CA 0.045 56.344 56.287 0.020 0.000 1.077 101 K CB -0.119 32.393 32.500 0.019 0.000 0.833 101 K HN 0.353 nan 8.250 nan 0.000 0.517 102 T N 3.412 117.981 114.554 0.025 0.000 2.792 102 T HA 0.041 4.392 4.350 0.001 0.000 0.286 102 T C -1.532 173.182 174.700 0.022 0.000 0.970 102 T CA -1.336 60.780 62.100 0.026 0.000 1.187 102 T CB 0.615 69.501 68.868 0.030 0.000 0.915 102 T HN 0.086 nan 8.240 nan 0.000 0.529 103 P HA 0.202 nan 4.420 nan 0.000 0.255 103 P C -0.282 177.026 177.300 0.014 0.000 1.301 103 P CA 0.057 63.166 63.100 0.015 0.000 0.817 103 P CB 0.122 31.829 31.700 0.012 0.000 1.259 104 L N 0.732 121.967 121.223 0.019 0.000 2.317 104 L HA 0.355 4.695 4.340 0.001 0.000 0.281 104 L C 0.741 177.637 176.870 0.043 0.000 1.024 104 L CA -1.273 53.583 54.840 0.027 0.000 0.810 104 L CB 1.717 43.788 42.059 0.021 0.000 1.240 104 L HN -0.135 nan 8.230 nan 0.000 0.427 105 K N 1.194 121.623 120.400 0.047 0.000 2.469 105 K HA 0.124 4.444 4.320 0.001 0.000 0.274 105 K C 0.223 176.867 176.600 0.072 0.000 0.983 105 K CA -0.326 55.989 56.287 0.046 0.000 0.974 105 K CB 0.544 33.064 32.500 0.033 0.000 0.913 105 K HN 0.437 nan 8.250 nan 0.000 0.493 106 S N 1.710 117.447 115.700 0.062 0.000 2.560 106 S HA -0.053 4.417 4.470 0.001 0.000 0.284 106 S C -0.792 173.874 174.600 0.111 0.000 1.327 106 S CA -0.562 57.692 58.200 0.090 0.000 1.055 106 S CB 0.054 63.293 63.200 0.064 0.000 0.868 106 S HN 0.468 nan 8.310 nan 0.000 0.506 107 Y N 4.964 125.292 120.300 0.047 0.000 2.319 107 Y HA 0.374 4.925 4.550 0.001 0.000 0.328 107 Y C -1.996 173.933 175.900 0.050 0.000 1.133 107 Y CA -1.990 56.144 58.100 0.057 0.000 1.265 107 Y CB 0.616 39.127 38.460 0.085 0.000 1.218 107 Y HN 0.558 nan 8.280 nan 0.000 0.508 108 P HA -0.057 nan 4.420 nan 0.000 0.258 108 P C -0.533 176.734 177.300 -0.056 0.000 1.187 108 P CA 0.516 63.455 63.100 -0.269 0.000 0.767 108 P CB 0.332 31.755 31.700 -0.462 0.000 0.770 109 L N 3.131 124.366 121.223 0.020 0.000 2.688 109 L HA 0.120 4.461 4.340 0.001 0.000 0.234 109 L C 0.814 177.692 176.870 0.014 0.000 1.192 109 L CA 0.967 55.854 54.840 0.077 0.000 0.984 109 L CB -0.730 41.386 42.059 0.094 0.000 1.232 109 L HN 0.346 nan 8.230 nan 0.000 0.465 110 D N -2.323 118.037 120.400 -0.067 0.000 2.490 110 D HA 0.092 4.733 4.640 0.001 0.000 0.246 110 D C 0.675 176.833 176.300 -0.236 0.000 1.196 110 D CA -0.263 53.681 54.000 -0.094 0.000 0.812 110 D CB -0.024 40.762 40.800 -0.025 0.000 1.191 110 D HN 0.201 nan 8.370 nan 0.000 0.531 111 I N -1.514 118.878 120.570 -0.296 0.000 2.945 111 I HA 0.340 4.510 4.170 0.001 0.000 0.292 111 I C 0.585 176.416 176.117 -0.476 0.000 1.093 111 I CA -0.416 60.682 61.300 -0.337 0.000 1.336 111 I CB 0.668 38.395 38.000 -0.455 0.000 1.435 111 I HN -0.096 nan 8.210 nan 0.000 0.593 112 H N 0.409 119.515 119.070 0.059 0.000 2.636 112 H HA 0.133 4.689 4.556 0.001 0.000 0.202 112 H C 0.253 175.729 175.328 0.245 0.000 0.870 112 H CA -0.247 55.933 56.048 0.220 0.000 0.943 112 H CB 0.017 29.850 29.762 0.118 0.000 1.259 112 H HN 0.651 nan 8.280 nan 0.000 0.440 113 N N 2.474 121.319 118.700 0.241 0.000 2.412 113 N HA -0.060 4.680 4.740 0.001 0.000 0.254 113 N C 1.470 177.135 175.510 0.259 0.000 1.232 113 N CA 0.223 53.390 53.050 0.195 0.000 0.880 113 N CB 1.487 40.038 38.487 0.107 0.000 1.076 113 N HN -0.115 nan 8.380 nan 0.000 0.458 114 V N 3.874 123.933 119.914 0.242 0.000 2.218 114 V HA -0.343 3.778 4.120 0.001 0.000 0.251 114 V C 2.496 178.708 176.094 0.198 0.000 1.057 114 V CA 1.825 64.267 62.300 0.238 0.000 1.022 114 V CB -0.680 31.243 31.823 0.166 0.000 0.645 114 V HN 0.712 nan 8.190 nan 0.000 0.451 115 Q N -0.437 119.436 119.800 0.123 0.000 2.142 115 Q HA -0.300 4.041 4.340 0.001 0.000 0.213 115 Q C 2.026 178.074 176.000 0.081 0.000 1.004 115 Q CA 2.324 58.178 55.803 0.086 0.000 0.883 115 Q CB -0.939 27.834 28.738 0.057 0.000 0.939 115 Q HN 0.694 nan 8.270 nan 0.000 0.413 116 D N -0.421 120.013 120.400 0.056 0.000 2.106 116 D HA -0.164 4.477 4.640 0.001 0.000 0.191 116 D C 1.916 178.209 176.300 -0.011 0.000 0.997 116 D CA 1.151 55.138 54.000 -0.022 0.000 0.834 116 D CB -0.409 40.326 40.800 -0.108 0.000 0.956 116 D HN 0.408 nan 8.370 nan 0.000 0.448 117 H N -0.213 118.927 119.070 0.116 0.000 2.321 117 H HA -0.083 4.473 4.556 0.001 0.000 0.300 117 H C 2.302 177.734 175.328 0.173 0.000 1.087 117 H CA 0.698 56.870 56.048 0.206 0.000 1.319 117 H CB -0.340 29.550 29.762 0.214 0.000 1.379 117 H HN 0.095 nan 8.280 nan 0.000 0.501 118 L N 1.261 122.623 121.223 0.232 0.000 1.990 118 L HA -0.225 4.115 4.340 0.001 0.000 0.213 118 L C 2.543 179.488 176.870 0.125 0.000 1.072 118 L CA 1.730 56.651 54.840 0.135 0.000 0.755 118 L CB -0.642 41.468 42.059 0.085 0.000 0.889 118 L HN 0.129 nan 8.230 nan 0.000 0.432 119 K N -0.864 119.597 120.400 0.101 0.000 2.020 119 K HA -0.208 4.113 4.320 0.001 0.000 0.212 119 K C 2.073 178.733 176.600 0.099 0.000 1.050 119 K CA 1.577 57.911 56.287 0.077 0.000 0.929 119 K CB -0.240 32.285 32.500 0.041 0.000 0.714 119 K HN 0.258 nan 8.250 nan 0.000 0.443 120 E N 0.842 121.106 120.200 0.107 0.000 2.085 120 E HA -0.185 4.165 4.350 0.001 0.000 0.194 120 E C 2.145 178.926 176.600 0.302 0.000 0.994 120 E CA 1.123 57.604 56.400 0.135 0.000 0.801 120 E CB -0.192 29.512 29.700 0.006 0.000 0.743 120 E HN 0.318 nan 8.360 nan 0.000 0.453 121 L N 0.324 121.756 121.223 0.348 0.000 2.027 121 L HA -0.131 4.209 4.340 0.001 0.000 0.206 121 L C 2.624 179.659 176.870 0.275 0.000 1.074 121 L CA 1.015 56.055 54.840 0.332 0.000 0.745 121 L CB -0.618 41.558 42.059 0.196 0.000 0.898 121 L HN 0.055 nan 8.230 nan 0.000 0.433 122 A N 0.254 123.171 122.820 0.160 0.000 1.903 122 A HA -0.302 4.018 4.320 0.001 0.000 0.219 122 A C 1.899 179.582 177.584 0.164 0.000 1.191 122 A CA 2.407 54.523 52.037 0.132 0.000 0.638 122 A CB -0.693 18.365 19.000 0.096 0.000 0.823 122 A HN 0.395 nan 8.150 nan 0.000 0.451 123 D N -0.567 119.920 120.400 0.146 0.000 2.078 123 D HA -0.144 4.496 4.640 0.001 0.000 0.193 123 D C 2.291 178.666 176.300 0.125 0.000 0.990 123 D CA 1.468 55.537 54.000 0.115 0.000 0.827 123 D CB -0.411 40.442 40.800 0.088 0.000 0.975 123 D HN 0.448 nan 8.370 nan 0.000 0.451 124 R N -0.071 120.526 120.500 0.162 0.000 2.105 124 R HA -0.164 4.177 4.340 0.001 0.000 0.239 124 R C 2.403 178.737 176.300 0.057 0.000 1.135 124 R CA 0.847 57.014 56.100 0.112 0.000 0.967 124 R CB -1.020 29.369 30.300 0.149 0.000 0.861 124 R HN 0.347 nan 8.270 nan 0.000 0.442 125 Y N 1.522 121.826 120.300 0.007 0.000 2.181 125 Y HA -0.164 4.386 4.550 0.001 0.000 0.288 125 Y C 2.773 178.645 175.900 -0.047 0.000 1.146 125 Y CA 1.345 59.422 58.100 -0.037 0.000 1.164 125 Y CB -0.646 37.807 38.460 -0.011 0.000 0.982 125 Y HN 0.140 nan 8.280 nan 0.000 0.515 126 A N 0.303 123.207 122.820 0.141 0.000 1.892 126 A HA -0.216 4.105 4.320 0.001 0.000 0.218 126 A C 2.161 179.755 177.584 0.016 0.000 1.188 126 A CA 1.996 54.074 52.037 0.069 0.000 0.631 126 A CB -0.951 18.092 19.000 0.072 0.000 0.822 126 A HN 0.364 nan 8.150 nan 0.000 0.447 127 I N 0.047 120.623 120.570 0.009 0.000 2.118 127 I HA -0.226 3.945 4.170 0.001 0.000 0.241 127 I C 2.550 178.639 176.117 -0.046 0.000 1.070 127 I CA 1.566 62.858 61.300 -0.013 0.000 1.327 127 I CB -1.662 36.333 38.000 -0.009 0.000 1.034 127 I HN 0.180 nan 8.210 nan 0.000 0.405 128 V N 1.309 121.161 119.914 -0.104 0.000 2.358 128 V HA -0.196 3.925 4.120 0.001 0.000 0.246 128 V C 2.863 178.871 176.094 -0.144 0.000 1.047 128 V CA 1.608 63.808 62.300 -0.167 0.000 1.035 128 V CB -1.326 30.274 31.823 -0.371 0.000 0.658 128 V HN 0.458 nan 8.190 nan 0.000 0.452 129 A N 0.884 123.624 122.820 -0.133 0.000 1.883 129 A HA -0.258 4.062 4.320 0.001 0.000 0.217 129 A C 2.113 179.661 177.584 -0.059 0.000 1.186 129 A CA 2.286 54.264 52.037 -0.099 0.000 0.624 129 A CB -0.682 18.290 19.000 -0.047 0.000 0.822 129 A HN 0.614 nan 8.150 nan 0.000 0.444 130 N N -0.002 118.675 118.700 -0.037 0.000 2.080 130 N HA -0.138 4.602 4.740 0.001 0.000 0.189 130 N C 1.546 177.044 175.510 -0.020 0.000 1.036 130 N CA 1.502 54.537 53.050 -0.024 0.000 0.846 130 N CB -0.616 37.863 38.487 -0.013 0.000 1.015 130 N HN 0.546 nan 8.380 nan 0.000 0.423 131 D N 1.165 121.555 120.400 -0.016 0.000 2.104 131 D HA -0.120 4.521 4.640 0.001 0.000 0.194 131 D C 1.940 178.242 176.300 0.005 0.000 0.994 131 D CA 0.608 54.606 54.000 -0.004 0.000 0.830 131 D CB -0.289 40.512 40.800 0.003 0.000 0.959 131 D HN 0.012 nan 8.370 nan 0.000 0.452 132 V N 0.641 120.565 119.914 0.017 0.000 2.343 132 V HA -0.194 3.927 4.120 0.001 0.000 0.247 132 V C 2.671 178.760 176.094 -0.008 0.000 1.051 132 V CA 2.382 64.702 62.300 0.032 0.000 1.036 132 V CB -0.469 31.414 31.823 0.100 0.000 0.654 132 V HN 0.191 nan 8.190 nan 0.000 0.451 133 R N -0.496 119.989 120.500 -0.025 0.000 2.117 133 R HA -0.235 4.106 4.340 0.001 0.000 0.243 133 R C 2.237 178.519 176.300 -0.030 0.000 1.143 133 R CA 2.013 58.091 56.100 -0.038 0.000 0.968 133 R CB -0.152 30.122 30.300 -0.044 0.000 0.863 133 R HN 0.374 nan 8.270 nan 0.000 0.444 134 K N 0.038 120.425 120.400 -0.021 0.000 2.044 134 K HA 0.119 4.440 4.320 0.001 0.000 0.204 134 K C 1.825 178.415 176.600 -0.017 0.000 1.049 134 K CA 1.319 57.595 56.287 -0.018 0.000 0.945 134 K CB -0.425 32.067 32.500 -0.013 0.000 0.724 134 K HN 0.257 nan 8.250 nan 0.000 0.440 135 A N 1.075 123.887 122.820 -0.014 0.000 2.042 135 A HA -0.189 4.132 4.320 0.001 0.000 0.222 135 A C 2.012 179.582 177.584 -0.023 0.000 1.167 135 A CA 1.473 53.501 52.037 -0.016 0.000 0.649 135 A CB -0.976 18.017 19.000 -0.011 0.000 0.809 135 A HN 0.290 nan 8.150 nan 0.000 0.457 136 I N -0.590 119.963 120.570 -0.028 0.000 2.454 136 I HA -0.203 3.968 4.170 0.001 0.000 0.254 136 I C 2.525 178.626 176.117 -0.027 0.000 1.156 136 I CA 0.915 62.196 61.300 -0.032 0.000 1.433 136 I CB -0.622 37.357 38.000 -0.036 0.000 1.082 136 I HN 0.399 nan 8.210 nan 0.000 0.432 137 G N 0.981 109.767 108.800 -0.023 0.000 2.424 137 G HA2 -0.178 3.783 3.960 0.001 0.000 0.214 137 G HA3 -0.178 3.783 3.960 0.001 0.000 0.214 137 G C 1.400 176.289 174.900 -0.018 0.000 1.202 137 G CA 0.265 45.353 45.100 -0.020 0.000 0.793 137 G HN 0.430 nan 8.290 nan 0.000 0.534 138 E N 1.010 121.200 120.200 -0.017 0.000 2.396 138 E HA 0.047 4.397 4.350 0.001 0.000 0.200 138 E C 1.430 178.019 176.600 -0.018 0.000 1.023 138 E CA 0.192 56.583 56.400 -0.015 0.000 0.857 138 E CB -0.148 29.543 29.700 -0.014 0.000 0.775 138 E HN 0.364 nan 8.360 nan 0.000 0.525 139 A N 1.795 124.603 122.820 -0.021 0.000 2.489 139 A HA -0.022 4.299 4.320 0.001 0.000 0.289 139 A C 0.819 178.390 177.584 -0.021 0.000 1.216 139 A CA 0.094 52.117 52.037 -0.024 0.000 0.883 139 A CB 0.096 19.079 19.000 -0.029 0.000 1.110 139 A HN 0.096 nan 8.150 nan 0.000 0.523 140 K N 1.576 121.965 120.400 -0.019 0.000 2.007 140 K HA -0.078 4.242 4.320 0.001 0.000 0.206 140 K C 0.458 177.047 176.600 -0.018 0.000 1.047 140 K CA 0.997 57.274 56.287 -0.017 0.000 0.937 140 K CB -0.072 32.419 32.500 -0.015 0.000 0.718 140 K HN 0.776 nan 8.250 nan 0.000 0.438 141 D N 1.500 121.888 120.400 -0.020 0.000 2.417 141 D HA -0.048 4.593 4.640 0.001 0.000 0.250 141 D C 0.424 176.710 176.300 -0.023 0.000 1.166 141 D CA 0.132 54.120 54.000 -0.021 0.000 0.881 141 D CB 0.702 41.488 40.800 -0.024 0.000 1.164 141 D HN 0.036 nan 8.370 nan 0.000 0.467 142 D N 3.402 123.789 120.400 -0.021 0.000 2.106 142 D HA -0.188 4.453 4.640 0.001 0.000 0.191 142 D C 1.039 177.324 176.300 -0.024 0.000 0.997 142 D CA 1.168 55.155 54.000 -0.021 0.000 0.834 142 D CB 0.054 40.843 40.800 -0.019 0.000 0.956 142 D HN 0.550 nan 8.370 nan 0.000 0.448 143 D N 0.454 120.839 120.400 -0.024 0.000 2.108 143 D HA -0.134 4.506 4.640 0.001 0.000 0.190 143 D C 2.118 178.399 176.300 -0.031 0.000 0.995 143 D CA 1.598 55.582 54.000 -0.026 0.000 0.834 143 D CB -0.881 39.902 40.800 -0.027 0.000 0.967 143 D HN 0.135 nan 8.370 nan 0.000 0.446 144 T N 0.702 115.235 114.554 -0.034 0.000 2.778 144 T HA -0.189 4.162 4.350 0.001 0.000 0.269 144 T C 1.906 176.581 174.700 -0.042 0.000 1.050 144 T CA 1.634 63.709 62.100 -0.041 0.000 1.137 144 T CB -0.366 68.479 68.868 -0.040 0.000 0.860 144 T HN 0.257 nan 8.240 nan 0.000 0.468 145 A N 1.471 124.269 122.820 -0.036 0.000 1.855 145 A HA -0.132 4.188 4.320 0.001 0.000 0.215 145 A C 2.081 179.643 177.584 -0.037 0.000 1.191 145 A CA 2.063 54.078 52.037 -0.035 0.000 0.613 145 A CB -0.974 18.008 19.000 -0.029 0.000 0.829 145 A HN 0.536 nan 8.150 nan 0.000 0.442 146 D N -0.111 120.270 120.400 -0.031 0.000 2.103 146 D HA -0.184 4.456 4.640 0.001 0.000 0.190 146 D C 1.758 178.041 176.300 -0.028 0.000 0.997 146 D CA 1.902 55.885 54.000 -0.027 0.000 0.833 146 D CB -0.254 40.533 40.800 -0.021 0.000 0.961 146 D HN 0.458 nan 8.370 nan 0.000 0.447 147 I N 0.009 120.561 120.570 -0.030 0.000 2.181 147 I HA -0.320 3.850 4.170 0.001 0.000 0.247 147 I C 2.330 178.417 176.117 -0.050 0.000 1.081 147 I CA 0.977 62.260 61.300 -0.028 0.000 1.340 147 I CB -0.394 37.578 38.000 -0.046 0.000 1.036 147 I HN 0.211 nan 8.210 nan 0.000 0.417 148 L N -0.322 120.860 121.223 -0.070 0.000 2.109 148 L HA -0.137 4.204 4.340 0.001 0.000 0.207 148 L C 2.616 179.435 176.870 -0.085 0.000 1.086 148 L CA 1.277 56.063 54.840 -0.089 0.000 0.760 148 L CB -0.879 41.136 42.059 -0.072 0.000 0.910 148 L HN 0.204 nan 8.230 nan 0.000 0.437 149 T N 0.166 114.681 114.554 -0.064 0.000 2.684 149 T HA -0.227 4.123 4.350 0.001 0.000 0.267 149 T C 2.055 176.706 174.700 -0.080 0.000 1.036 149 T CA 1.506 63.567 62.100 -0.064 0.000 1.148 149 T CB -0.295 68.546 68.868 -0.046 0.000 0.863 149 T HN 0.448 nan 8.240 nan 0.000 0.436 150 A N 1.500 124.286 122.820 -0.057 0.000 1.877 150 A HA 0.139 4.459 4.320 0.001 0.000 0.216 150 A C 2.669 180.157 177.584 -0.160 0.000 1.186 150 A CA 1.957 53.978 52.037 -0.026 0.000 0.620 150 A CB -1.240 17.801 19.000 0.069 0.000 0.822 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 A N -0.637 122.002 122.820 -0.303 0.000 1.851 151 A HA -0.153 4.167 4.320 0.001 0.000 0.216 151 A C 2.504 179.818 177.584 -0.450 0.000 1.195 151 A CA 2.462 54.037 52.037 -0.770 0.000 0.622 151 A CB -1.290 17.468 19.000 -0.404 0.000 0.831 151 A HN 0.692 nan 8.150 nan 0.000 0.444 152 S N -0.602 114.965 115.700 -0.222 0.000 2.369 152 S HA -0.332 4.139 4.470 0.001 0.000 0.225 152 S C 2.167 176.630 174.600 -0.228 0.000 1.043 152 S CA 2.209 60.306 58.200 -0.171 0.000 1.074 152 S CB -0.446 62.687 63.200 -0.111 0.000 0.962 152 S HN 0.556 nan 8.310 nan 0.000 0.433 153 R N 0.760 121.138 120.500 -0.203 0.000 2.159 153 R HA -0.165 4.175 4.340 0.001 0.000 0.249 153 R C 1.926 178.053 176.300 -0.288 0.000 1.136 153 R CA 2.457 58.443 56.100 -0.190 0.000 0.951 153 R CB -0.643 29.581 30.300 -0.128 0.000 0.876 153 R HN 0.479 nan 8.270 nan 0.000 0.440 154 D N -0.494 119.654 120.400 -0.419 0.000 2.077 154 D HA -0.133 4.507 4.640 0.001 0.000 0.196 154 D C 1.870 177.487 176.300 -1.138 0.000 0.986 154 D CA 0.905 54.431 54.000 -0.791 0.000 0.829 154 D CB -0.307 40.039 40.800 -0.756 0.000 0.983 154 D HN 0.069 nan 8.370 nan 0.000 0.453 155 L N 1.254 121.992 121.223 -0.809 0.000 2.034 155 L HA -0.240 4.101 4.340 0.001 0.000 0.217 155 L C 1.833 178.525 176.870 -0.297 0.000 1.077 155 L CA 1.860 56.390 54.840 -0.516 0.000 0.769 155 L CB -1.163 40.701 42.059 -0.325 0.000 0.890 155 L HN 0.075 nan 8.230 nan 0.000 0.435 156 D N -0.643 119.609 120.400 -0.248 0.000 2.097 156 D HA -0.202 4.439 4.640 0.001 0.000 0.195 156 D C 2.202 178.466 176.300 -0.060 0.000 0.989 156 D CA 1.233 55.160 54.000 -0.121 0.000 0.827 156 D CB -0.079 40.648 40.800 -0.122 0.000 0.966 156 D HN 0.277 nan 8.370 nan 0.000 0.456 157 K N -0.022 120.295 120.400 -0.138 0.000 2.063 157 K HA -0.135 4.186 4.320 0.001 0.000 0.208 157 K C 2.193 178.793 176.600 -0.000 0.000 1.048 157 K CA 0.981 57.261 56.287 -0.011 0.000 0.928 157 K CB -0.281 32.152 32.500 -0.112 0.000 0.713 157 K HN 0.193 nan 8.250 nan 0.000 0.442 158 F N 0.582 120.299 119.950 -0.387 0.000 2.075 158 F HA -0.252 4.276 4.527 0.001 0.000 0.297 158 F C 2.387 177.976 175.800 -0.353 0.000 1.113 158 F CA 0.028 57.590 58.000 -0.731 0.000 1.218 158 F CB -0.359 38.031 39.000 -1.017 0.000 0.984 158 F HN 0.110 nan 8.300 nan 0.000 0.472 159 L N 0.665 121.926 121.223 0.065 0.000 1.997 159 L HA -0.276 4.064 4.340 0.001 0.000 0.216 159 L C 2.154 179.137 176.870 0.187 0.000 1.074 159 L CA 1.946 56.846 54.840 0.100 0.000 0.763 159 L CB -1.414 40.722 42.059 0.128 0.000 0.890 159 L HN 0.386 nan 8.230 nan 0.000 0.434 160 W N -0.228 121.090 121.300 0.031 0.000 2.318 160 W HA -0.298 4.363 4.660 0.001 0.000 0.313 160 W C 2.320 178.996 176.519 0.261 0.000 1.221 160 W CA 1.880 59.286 57.345 0.101 0.000 1.266 160 W CB -0.944 28.550 29.460 0.057 0.000 1.150 160 W HN 0.204 nan 8.180 nan 0.000 0.496 161 F N 0.512 120.369 119.950 -0.154 0.000 2.134 161 F HA -0.174 4.354 4.527 0.001 0.000 0.299 161 F C 2.400 178.118 175.800 -0.135 0.000 1.097 161 F CA 1.419 59.237 58.000 -0.303 0.000 1.264 161 F CB -1.376 37.606 39.000 -0.031 0.000 1.001 161 F HN -0.103 nan 8.300 nan 0.000 0.479 162 I N -0.306 120.355 120.570 0.152 0.000 2.113 162 I HA -0.295 3.875 4.170 0.001 0.000 0.238 162 I C 2.313 178.454 176.117 0.039 0.000 1.070 162 I CA 1.488 62.818 61.300 0.049 0.000 1.332 162 I CB -0.695 37.273 38.000 -0.052 0.000 1.044 162 I HN 0.123 nan 8.210 nan 0.000 0.402 163 E N 0.984 121.230 120.200 0.076 0.000 2.033 163 E HA -0.213 4.137 4.350 0.001 0.000 0.199 163 E C 2.230 178.867 176.600 0.063 0.000 1.011 163 E CA 1.908 58.362 56.400 0.091 0.000 0.815 163 E CB -0.169 29.622 29.700 0.153 0.000 0.755 163 E HN 0.360 nan 8.360 nan 0.000 0.451 164 S N 1.057 116.783 115.700 0.044 0.000 2.461 164 S HA -0.131 4.339 4.470 0.001 0.000 0.246 164 S C 1.341 175.904 174.600 -0.062 0.000 1.007 164 S CA 0.719 58.908 58.200 -0.018 0.000 0.976 164 S CB -0.187 62.901 63.200 -0.188 0.000 0.763 164 S HN 0.242 nan 8.310 nan 0.000 0.508 165 N N 0.514 119.176 118.700 -0.063 0.000 2.299 165 N HA 0.222 4.963 4.740 0.001 0.000 0.187 165 N C -0.008 175.491 175.510 -0.018 0.000 1.099 165 N CA 0.165 53.175 53.050 -0.066 0.000 0.867 165 N CB 0.242 38.675 38.487 -0.089 0.000 0.974 165 N HN 0.407 nan 8.380 nan 0.000 0.477 166 I N 2.709 123.283 120.570 0.008 0.000 2.396 166 I HA 0.020 4.190 4.170 0.001 0.000 0.289 166 I C 0.977 177.108 176.117 0.023 0.000 1.056 166 I CA -0.350 60.965 61.300 0.025 0.000 1.365 166 I CB 0.620 38.644 38.000 0.039 0.000 1.407 166 I HN 0.074 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.708 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440