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 1jts_1_D 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 0.000 176.890 176.870 0.034 0.000 1.165 14 L CA 0.000 54.851 54.840 0.019 0.000 0.813 14 L CB 0.000 42.071 42.059 0.021 0.000 0.961 15 L N 1.795 123.034 121.223 0.026 0.000 2.418 15 L HA 0.309 4.649 4.340 0.000 0.000 0.265 15 L C 0.004 176.913 176.870 0.065 0.000 1.143 15 L CA 0.027 54.895 54.840 0.047 0.000 0.809 15 L CB 0.696 42.770 42.059 0.024 0.000 1.124 15 L HN 0.542 nan 8.230 nan 0.000 0.456 16 Y N 1.198 121.495 120.300 -0.004 0.000 2.411 16 Y HA 0.259 4.809 4.550 0.000 0.000 0.333 16 Y C 0.296 176.194 175.900 -0.004 0.000 1.186 16 Y CA 0.553 58.651 58.100 -0.004 0.000 1.381 16 Y CB 0.921 39.379 38.460 -0.003 0.000 1.273 16 Y HN 0.639 nan 8.280 nan 0.000 0.546 17 T N 5.970 119.907 114.554 -1.028 0.000 3.159 17 T HA 0.271 4.622 4.350 0.000 0.000 0.343 17 T C 0.099 174.321 174.700 -0.797 0.000 1.364 17 T CA -0.825 60.797 62.100 -0.797 0.000 1.102 17 T CB 1.057 69.728 68.868 -0.329 0.000 1.263 17 T HN 0.850 nan 8.240 nan 0.000 0.477 18 R N 2.030 122.200 120.500 -0.550 0.000 2.357 18 R HA 0.048 4.388 4.340 0.000 0.000 0.202 18 R C 0.888 177.099 176.300 -0.148 0.000 1.047 18 R CA 0.019 55.969 56.100 -0.250 0.000 1.034 18 R CB -0.099 30.136 30.300 -0.107 0.000 0.875 18 R HN 0.412 nan 8.270 nan 0.000 0.473 19 N N 2.950 121.548 118.700 -0.169 0.000 2.423 19 N HA -0.095 4.645 4.740 0.000 0.000 0.275 19 N C -0.241 175.224 175.510 -0.075 0.000 1.283 19 N CA 0.309 53.298 53.050 -0.102 0.000 0.932 19 N CB 0.583 39.010 38.487 -0.100 0.000 1.185 19 N HN 0.171 nan 8.380 nan 0.000 0.483 20 D N 3.229 123.602 120.400 -0.045 0.000 2.652 20 D HA -0.024 4.616 4.640 0.000 0.000 0.247 20 D C -0.195 176.094 176.300 -0.019 0.000 1.232 20 D CA -0.175 53.812 54.000 -0.022 0.000 0.863 20 D CB -0.335 40.459 40.800 -0.010 0.000 1.023 20 D HN 0.012 nan 8.370 nan 0.000 0.474 21 V N 1.444 121.342 119.914 -0.026 0.000 2.509 21 V HA 0.133 4.253 4.120 0.000 0.000 0.284 21 V C 0.880 176.966 176.094 -0.013 0.000 1.047 21 V CA -0.887 61.401 62.300 -0.020 0.000 0.952 21 V CB 1.316 33.123 31.823 -0.026 0.000 0.988 21 V HN 0.470 nan 8.190 nan 0.000 0.469 22 S N 2.450 118.146 115.700 -0.008 0.000 2.573 22 S HA -0.052 4.418 4.470 0.000 0.000 0.297 22 S C 0.732 175.331 174.600 -0.002 0.000 1.280 22 S CA -0.155 58.044 58.200 -0.002 0.000 1.061 22 S CB 0.229 63.428 63.200 -0.002 0.000 0.812 22 S HN 0.756 nan 8.310 nan 0.000 0.500 23 D N 2.392 122.795 120.400 0.005 0.000 2.158 23 D HA -0.123 4.517 4.640 0.000 0.000 0.197 23 D C 2.003 178.304 176.300 0.001 0.000 0.995 23 D CA 1.749 55.753 54.000 0.006 0.000 0.846 23 D CB -0.372 40.437 40.800 0.013 0.000 0.941 23 D HN 0.600 nan 8.370 nan 0.000 0.456 24 S N -0.121 115.580 115.700 0.001 0.000 2.349 24 S HA -0.242 4.228 4.470 0.000 0.000 0.216 24 S C 1.910 176.507 174.600 -0.005 0.000 1.033 24 S CA 1.550 59.749 58.200 -0.002 0.000 1.021 24 S CB -0.317 62.882 63.200 -0.002 0.000 0.968 24 S HN 0.096 nan 8.310 nan 0.000 0.426 25 E N 1.188 121.383 120.200 -0.007 0.000 2.048 25 E HA -0.196 4.154 4.350 0.000 0.000 0.202 25 E C 2.052 178.644 176.600 -0.013 0.000 1.021 25 E CA 1.838 58.232 56.400 -0.011 0.000 0.825 25 E CB -0.321 29.371 29.700 -0.012 0.000 0.756 25 E HN 0.548 nan 8.360 nan 0.000 0.454 26 K N 0.095 120.487 120.400 -0.014 0.000 2.000 26 K HA -0.238 4.082 4.320 0.000 0.000 0.218 26 K C 2.301 178.893 176.600 -0.014 0.000 1.053 26 K CA 2.128 58.405 56.287 -0.017 0.000 0.946 26 K CB -0.298 32.192 32.500 -0.016 0.000 0.723 26 K HN 0.066 nan 8.250 nan 0.000 0.446 27 K N 0.289 120.684 120.400 -0.009 0.000 2.074 27 K HA -0.185 4.135 4.320 0.000 0.000 0.209 27 K C 2.279 178.873 176.600 -0.010 0.000 1.048 27 K CA 1.364 57.646 56.287 -0.008 0.000 0.926 27 K CB -0.253 32.245 32.500 -0.003 0.000 0.713 27 K HN 0.218 nan 8.250 nan 0.000 0.444 28 A N 1.090 123.904 122.820 -0.010 0.000 1.851 28 A HA -0.207 4.113 4.320 0.000 0.000 0.216 28 A C 2.321 179.896 177.584 -0.015 0.000 1.195 28 A CA 2.350 54.381 52.037 -0.011 0.000 0.622 28 A CB -1.179 17.814 19.000 -0.011 0.000 0.831 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 T N -0.154 114.389 114.554 -0.019 0.000 2.652 29 T HA -0.144 4.206 4.350 0.000 0.000 0.267 29 T C 1.873 176.557 174.700 -0.026 0.000 1.039 29 T CA 1.693 63.779 62.100 -0.024 0.000 1.153 29 T CB -0.646 68.206 68.868 -0.027 0.000 0.863 29 T HN 0.150 nan 8.240 nan 0.000 0.428 30 V N 2.030 121.930 119.914 -0.024 0.000 2.439 30 V HA -0.203 3.917 4.120 0.000 0.000 0.253 30 V C 2.609 178.691 176.094 -0.021 0.000 1.074 30 V CA 1.710 63.996 62.300 -0.023 0.000 1.076 30 V CB -0.619 31.193 31.823 -0.018 0.000 0.664 30 V HN 0.476 nan 8.190 nan 0.000 0.461 31 E N -0.353 119.837 120.200 -0.017 0.000 2.076 31 E HA -0.126 4.224 4.350 0.000 0.000 0.190 31 E C 2.091 178.682 176.600 -0.015 0.000 0.979 31 E CA 0.768 57.161 56.400 -0.013 0.000 0.807 31 E CB -0.585 29.110 29.700 -0.009 0.000 0.761 31 E HN 0.495 nan 8.360 nan 0.000 0.454 32 L N 1.061 122.272 121.223 -0.020 0.000 2.046 32 L HA -0.118 4.222 4.340 0.000 0.000 0.208 32 L C 2.160 179.010 176.870 -0.034 0.000 1.077 32 L CA 1.480 56.306 54.840 -0.023 0.000 0.747 32 L CB -0.707 41.336 42.059 -0.026 0.000 0.896 32 L HN 0.047 nan 8.230 nan 0.000 0.432 33 L N -0.562 120.634 121.223 -0.045 0.000 2.005 33 L HA -0.201 4.139 4.340 0.000 0.000 0.207 33 L C 2.370 179.205 176.870 -0.059 0.000 1.072 33 L CA 1.412 56.212 54.840 -0.067 0.000 0.744 33 L CB -0.917 41.102 42.059 -0.067 0.000 0.895 33 L HN 0.340 nan 8.230 nan 0.000 0.433 34 N N 0.031 118.708 118.700 -0.037 0.000 2.334 34 N HA -0.200 4.540 4.740 0.000 0.000 0.187 34 N C 1.913 177.417 175.510 -0.010 0.000 1.016 34 N CA 1.104 54.140 53.050 -0.023 0.000 0.879 34 N CB -0.124 38.355 38.487 -0.013 0.000 0.965 34 N HN 0.313 nan 8.380 nan 0.000 0.438 35 R N 0.663 121.158 120.500 -0.008 0.000 2.061 35 R HA -0.057 4.283 4.340 0.000 0.000 0.230 35 R C 2.082 178.400 176.300 0.029 0.000 1.140 35 R CA 1.123 57.229 56.100 0.010 0.000 0.940 35 R CB -0.004 30.300 30.300 0.007 0.000 0.839 35 R HN 0.208 nan 8.270 nan 0.000 0.429 36 Q N 0.152 119.958 119.800 0.010 0.000 2.061 36 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 36 Q C 2.278 178.304 176.000 0.043 0.000 0.984 36 Q CA 1.455 57.280 55.803 0.035 0.000 0.846 36 Q CB -0.649 28.007 28.738 -0.137 0.000 0.902 36 Q HN 0.214 nan 8.270 nan 0.000 0.421 37 V N 1.599 121.479 119.914 -0.058 0.000 2.250 37 V HA -0.298 3.822 4.120 0.000 0.000 0.250 37 V C 2.427 178.563 176.094 0.070 0.000 1.060 37 V CA 1.942 64.225 62.300 -0.028 0.000 1.030 37 V CB -0.690 31.110 31.823 -0.038 0.000 0.643 37 V HN 0.287 nan 8.190 nan 0.000 0.445 38 I N -0.592 120.012 120.570 0.056 0.000 2.163 38 I HA -0.361 3.809 4.170 0.000 0.000 0.243 38 I C 2.670 178.839 176.117 0.087 0.000 1.085 38 I CA 2.169 63.505 61.300 0.060 0.000 1.347 38 I CB -0.469 37.556 38.000 0.041 0.000 1.044 38 I HN 0.411 nan 8.210 nan 0.000 0.408 39 Q N 0.499 120.370 119.800 0.118 0.000 2.050 39 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 39 Q C 2.257 178.318 176.000 0.103 0.000 0.980 39 Q CA 1.941 57.809 55.803 0.107 0.000 0.840 39 Q CB -0.046 28.773 28.738 0.135 0.000 0.898 39 Q HN 0.337 nan 8.270 nan 0.000 0.424 40 F N 0.501 120.417 119.950 -0.055 0.000 2.084 40 F HA -0.146 4.381 4.527 0.000 0.000 0.296 40 F C 2.134 177.907 175.800 -0.046 0.000 1.111 40 F CA 0.945 58.907 58.000 -0.062 0.000 1.224 40 F CB -0.430 38.550 39.000 -0.034 0.000 0.991 40 F HN 0.084 nan 8.300 nan 0.000 0.471 41 I N -0.020 120.655 120.570 0.175 0.000 2.185 41 I HA -0.357 3.813 4.170 0.000 0.000 0.246 41 I C 2.174 178.315 176.117 0.039 0.000 1.088 41 I CA 2.021 63.374 61.300 0.088 0.000 1.347 41 I CB -0.484 37.558 38.000 0.069 0.000 1.041 41 I HN 0.142 nan 8.210 nan 0.000 0.415 42 D N 0.728 121.145 120.400 0.028 0.000 2.123 42 D HA -0.174 4.466 4.640 0.000 0.000 0.200 42 D C 2.010 178.284 176.300 -0.043 0.000 0.976 42 D CA 0.834 54.837 54.000 0.004 0.000 0.831 42 D CB 0.011 40.820 40.800 0.015 0.000 0.974 42 D HN 0.110 nan 8.370 nan 0.000 0.469 43 L N 0.520 121.679 121.223 -0.107 0.000 2.079 43 L HA -0.148 4.192 4.340 0.000 0.000 0.210 43 L C 2.326 179.102 176.870 -0.157 0.000 1.081 43 L CA 2.276 56.987 54.840 -0.214 0.000 0.752 43 L CB -1.057 40.721 42.059 -0.468 0.000 0.896 43 L HN 0.198 nan 8.230 nan 0.000 0.433 44 S N -1.076 114.565 115.700 -0.098 0.000 2.356 44 S HA -0.211 4.259 4.470 0.000 0.000 0.223 44 S C 2.104 176.647 174.600 -0.095 0.000 1.032 44 S CA 1.495 59.658 58.200 -0.061 0.000 1.005 44 S CB -1.095 62.100 63.200 -0.008 0.000 0.867 44 S HN 0.479 nan 8.310 nan 0.000 0.449 45 L N 0.786 121.969 121.223 -0.068 0.000 2.079 45 L HA -0.065 4.275 4.340 0.000 0.000 0.210 45 L C 2.658 179.456 176.870 -0.120 0.000 1.081 45 L CA 1.413 56.212 54.840 -0.068 0.000 0.752 45 L CB -0.581 41.477 42.059 -0.002 0.000 0.896 45 L HN 0.348 nan 8.230 nan 0.000 0.433 46 I N -0.773 119.726 120.570 -0.120 0.000 2.179 46 I HA -0.275 3.895 4.170 0.000 0.000 0.242 46 I C 2.478 178.413 176.117 -0.304 0.000 1.088 46 I CA 1.542 62.710 61.300 -0.219 0.000 1.357 46 I CB -0.508 37.409 38.000 -0.139 0.000 1.051 46 I HN 0.274 nan 8.210 nan 0.000 0.409 47 T N 0.569 115.024 114.554 -0.165 0.000 2.720 47 T HA -0.200 4.150 4.350 0.000 0.000 0.268 47 T C 2.008 176.528 174.700 -0.300 0.000 1.037 47 T CA 1.158 63.181 62.100 -0.128 0.000 1.144 47 T CB -0.156 68.711 68.868 -0.001 0.000 0.864 47 T HN 0.134 nan 8.240 nan 0.000 0.444 48 K N 0.803 120.937 120.400 -0.443 0.000 2.057 48 K HA -0.061 4.259 4.320 0.000 0.000 0.207 48 K C 2.491 178.633 176.600 -0.763 0.000 1.049 48 K CA 1.258 57.041 56.287 -0.839 0.000 0.931 48 K CB -0.452 31.394 32.500 -1.090 0.000 0.714 48 K HN 0.313 nan 8.250 nan 0.000 0.440 49 Q N 0.614 120.194 119.800 -0.368 0.000 2.030 49 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 49 Q C 1.821 177.821 176.000 0.000 0.000 0.986 49 Q CA 2.343 58.139 55.803 -0.011 0.000 0.843 49 Q CB -0.432 28.275 28.738 -0.052 0.000 0.904 49 Q HN 0.256 nan 8.270 nan 0.000 0.420 50 A N -0.521 122.164 122.820 -0.225 0.000 1.858 50 A HA -0.230 4.090 4.320 0.000 0.000 0.216 50 A C 2.033 179.487 177.584 -0.217 0.000 1.190 50 A CA 1.905 53.819 52.037 -0.206 0.000 0.617 50 A CB -1.303 17.619 19.000 -0.130 0.000 0.827 50 A HN 0.762 nan 8.150 nan 0.000 0.443 51 H N -1.722 117.192 119.070 -0.261 0.000 2.289 51 H HA -0.245 4.311 4.556 0.000 0.000 0.294 51 H C 1.829 177.226 175.328 0.115 0.000 1.095 51 H CA 2.594 58.516 56.048 -0.209 0.000 1.256 51 H CB -0.302 29.178 29.762 -0.470 0.000 1.359 51 H HN 0.605 nan 8.280 nan 0.000 0.487 52 W N 0.732 122.026 121.300 -0.009 0.000 2.381 52 W HA -0.016 4.644 4.660 0.000 0.000 0.301 52 W C 1.145 177.657 176.519 -0.013 0.000 1.205 52 W CA 0.911 58.248 57.345 -0.014 0.000 1.285 52 W CB -0.557 28.946 29.460 0.071 0.000 1.133 52 W HN 0.385 nan 8.180 nan 0.000 0.521 53 N N 0.270 119.116 118.700 0.242 0.000 2.279 53 N HA 0.067 4.807 4.740 0.000 0.000 0.226 53 N C 0.363 175.923 175.510 0.083 0.000 1.126 53 N CA 0.173 53.320 53.050 0.161 0.000 0.846 53 N CB -0.017 38.687 38.487 0.361 0.000 1.050 53 N HN 0.209 nan 8.380 nan 0.000 0.502 54 M N -0.447 119.154 119.600 0.002 0.000 2.444 54 M HA 0.539 5.019 4.480 0.000 0.000 0.319 54 M C -0.373 175.983 176.300 0.093 0.000 1.183 54 M CA -0.335 55.012 55.300 0.079 0.000 1.032 54 M CB 1.624 34.249 32.600 0.041 0.000 1.569 54 M HN -0.235 nan 8.290 nan 0.000 0.468 55 R N 0.120 120.675 120.500 0.091 0.000 2.710 55 R HA 0.827 5.167 4.340 0.000 0.000 0.270 55 R C -0.732 175.592 176.300 0.040 0.000 1.021 55 R CA -0.283 55.758 56.100 -0.098 0.000 0.889 55 R CB 2.329 32.523 30.300 -0.177 0.000 1.243 55 R HN 1.182 nan 8.270 nan 0.000 0.464 56 G N 0.345 109.144 108.800 -0.002 0.000 2.362 56 G HA2 0.223 4.183 3.960 0.000 0.000 0.517 56 G HA3 0.223 4.183 3.960 0.000 0.000 0.517 56 G C -1.160 173.793 174.900 0.088 0.000 1.256 56 G CA -0.573 44.557 45.100 0.049 0.000 1.027 56 G HN 0.766 nan 8.290 nan 0.000 0.491 57 A N -0.229 122.632 122.820 0.067 0.000 2.540 57 A HA 0.499 4.819 4.320 0.000 0.000 0.239 57 A C 1.299 178.926 177.584 0.072 0.000 1.061 57 A CA 1.731 53.803 52.037 0.058 0.000 0.758 57 A CB -0.249 18.773 19.000 0.036 0.000 0.991 57 A HN 2.600 nan 8.150 nan 0.000 0.502 58 N N 0.011 118.744 118.700 0.055 0.000 2.725 58 N HA -0.259 4.481 4.740 0.000 0.000 0.249 58 N C 0.040 175.570 175.510 0.033 0.000 1.103 58 N CA 1.476 54.539 53.050 0.022 0.000 0.707 58 N CB -1.827 36.651 38.487 -0.015 0.000 1.043 58 N HN 0.815 nan 8.380 nan 0.000 0.553 59 F N 0.396 120.324 119.950 -0.036 0.000 2.026 59 F HA -0.117 4.410 4.527 0.000 0.000 0.296 59 F C 2.061 177.844 175.800 -0.028 0.000 1.133 59 F CA 1.838 59.814 58.000 -0.040 0.000 1.188 59 F CB -0.592 38.366 39.000 -0.069 0.000 0.968 59 F HN 0.206 nan 8.300 nan 0.000 0.476 60 I N 1.291 121.624 120.570 -0.394 0.000 2.151 60 I HA -0.247 3.923 4.170 0.000 0.000 0.243 60 I C 2.462 178.380 176.117 -0.331 0.000 1.080 60 I CA 1.793 62.800 61.300 -0.489 0.000 1.339 60 I CB -1.236 36.713 38.000 -0.085 0.000 1.039 60 I HN 0.302 nan 8.210 nan 0.000 0.409 61 A N -0.565 122.124 122.820 -0.219 0.000 1.877 61 A HA -0.162 4.159 4.320 0.000 0.000 0.216 61 A C 2.376 179.804 177.584 -0.260 0.000 1.186 61 A CA 2.264 54.176 52.037 -0.207 0.000 0.620 61 A CB -1.251 17.646 19.000 -0.171 0.000 0.822 61 A HN 0.333 nan 8.150 nan 0.000 0.443 62 V N -0.215 119.545 119.914 -0.256 0.000 2.358 62 V HA -0.257 3.863 4.120 0.000 0.000 0.246 62 V C 2.492 178.416 176.094 -0.283 0.000 1.047 62 V CA 2.027 64.176 62.300 -0.252 0.000 1.035 62 V CB -1.060 30.668 31.823 -0.158 0.000 0.658 62 V HN 0.806 nan 8.190 nan 0.000 0.452 63 H N 0.662 119.443 119.070 -0.483 0.000 2.353 63 H HA -0.199 4.357 4.556 0.000 0.000 0.298 63 H C 2.287 177.499 175.328 -0.194 0.000 1.103 63 H CA 2.321 58.091 56.048 -0.463 0.000 1.293 63 H CB 0.257 29.385 29.762 -1.056 0.000 1.372 63 H HN 0.574 nan 8.280 nan 0.000 0.501 64 E N 0.188 120.209 120.200 -0.297 0.000 2.076 64 E HA -0.132 4.218 4.350 0.000 0.000 0.190 64 E C 2.545 178.906 176.600 -0.399 0.000 0.979 64 E CA 0.614 56.837 56.400 -0.293 0.000 0.807 64 E CB -0.067 29.521 29.700 -0.186 0.000 0.761 64 E HN 0.427 nan 8.360 nan 0.000 0.454 65 M N 0.884 120.221 119.600 -0.438 0.000 2.089 65 M HA -0.241 4.239 4.480 0.000 0.000 0.257 65 M C 1.929 177.613 176.300 -1.026 0.000 1.071 65 M CA 1.429 56.339 55.300 -0.651 0.000 1.096 65 M CB -0.021 32.223 32.600 -0.593 0.000 1.330 65 M HN 0.111 nan 8.290 nan 0.000 0.403 66 L N 0.941 121.701 121.223 -0.772 0.000 2.012 66 L HA -0.271 4.069 4.340 0.000 0.000 0.210 66 L C 2.228 178.728 176.870 -0.616 0.000 1.073 66 L CA 1.993 56.432 54.840 -0.669 0.000 0.748 66 L CB -1.458 40.392 42.059 -0.347 0.000 0.891 66 L HN 0.391 nan 8.230 nan 0.000 0.431 67 D N -0.803 119.210 120.400 -0.645 0.000 2.149 67 D HA -0.158 4.482 4.640 0.000 0.000 0.198 67 D C 2.084 178.148 176.300 -0.393 0.000 0.990 67 D CA 1.331 54.974 54.000 -0.595 0.000 0.839 67 D CB -0.053 40.410 40.800 -0.562 0.000 0.948 67 D HN 0.398 nan 8.370 nan 0.000 0.460 68 G N -0.012 108.533 108.800 -0.426 0.000 2.446 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 68 G C 1.465 176.263 174.900 -0.171 0.000 1.168 68 G CA 0.440 45.369 45.100 -0.285 0.000 0.771 68 G HN 0.175 nan 8.290 nan 0.000 0.551 69 F N 0.956 120.643 119.950 -0.439 0.000 2.065 69 F HA -0.030 4.497 4.527 0.000 0.000 0.298 69 F C 2.667 178.384 175.800 -0.138 0.000 1.112 69 F CA 1.082 58.747 58.000 -0.558 0.000 1.212 69 F CB -1.156 37.514 39.000 -0.549 0.000 0.975 69 F HN 0.067 nan 8.300 nan 0.000 0.476 70 R N -0.018 120.506 120.500 0.040 0.000 2.113 70 R HA -0.203 4.137 4.340 0.000 0.000 0.244 70 R C 2.149 178.467 176.300 0.031 0.000 1.142 70 R CA 2.371 58.469 56.100 -0.004 0.000 0.953 70 R CB -0.691 29.511 30.300 -0.163 0.000 0.860 70 R HN 0.255 nan 8.270 nan 0.000 0.438 71 T N 0.376 114.926 114.554 -0.006 0.000 2.720 71 T HA -0.146 4.204 4.350 0.000 0.000 0.268 71 T C 1.741 176.488 174.700 0.078 0.000 1.037 71 T CA 1.458 63.565 62.100 0.013 0.000 1.144 71 T CB -0.263 68.593 68.868 -0.020 0.000 0.864 71 T HN 0.482 nan 8.240 nan 0.000 0.444 72 A N 1.170 124.090 122.820 0.168 0.000 1.873 72 A HA 0.006 4.326 4.320 0.000 0.000 0.215 72 A C 2.172 179.951 177.584 0.325 0.000 1.186 72 A CA 1.090 53.281 52.037 0.256 0.000 0.616 72 A CB -0.806 18.542 19.000 0.580 0.000 0.823 72 A HN 0.319 nan 8.150 nan 0.000 0.442 73 L N 0.118 121.584 121.223 0.405 0.000 1.963 73 L HA -0.224 4.116 4.340 0.000 0.000 0.220 73 L C 2.483 179.543 176.870 0.316 0.000 1.076 73 L CA 1.920 57.010 54.840 0.417 0.000 0.772 73 L CB -0.968 41.237 42.059 0.244 0.000 0.892 73 L HN 0.440 nan 8.230 nan 0.000 0.435 74 I N -1.407 119.266 120.570 0.173 0.000 2.248 74 I HA -0.447 3.723 4.170 0.000 0.000 0.248 74 I C 2.836 178.992 176.117 0.065 0.000 1.107 74 I CA 1.510 62.871 61.300 0.102 0.000 1.373 74 I CB -0.543 37.487 38.000 0.050 0.000 1.055 74 I HN 0.528 nan 8.210 nan 0.000 0.418 75 C N 0.977 120.294 119.300 0.027 0.000 2.442 75 C HA -0.209 4.251 4.460 0.000 0.000 0.279 75 C C 2.938 177.883 174.990 -0.075 0.000 1.237 75 C CA 1.200 60.178 59.018 -0.066 0.000 1.722 75 C CB -1.187 26.457 27.740 -0.161 0.000 2.056 75 C HN 0.474 nan 8.230 nan 0.000 0.469 76 H N 0.602 119.697 119.070 0.040 0.000 2.289 76 H HA -0.156 4.400 4.556 0.000 0.000 0.296 76 H C 2.350 177.576 175.328 -0.170 0.000 1.091 76 H CA 2.081 58.099 56.048 -0.049 0.000 1.274 76 H CB -1.134 28.636 29.762 0.013 0.000 1.364 76 H HN 0.624 nan 8.280 nan 0.000 0.490 77 L N 0.612 121.839 121.223 0.007 0.000 1.978 77 L HA -0.262 4.078 4.340 0.000 0.000 0.218 77 L C 2.610 179.435 176.870 -0.075 0.000 1.075 77 L CA 2.040 56.823 54.840 -0.095 0.000 0.767 77 L CB -0.557 41.554 42.059 0.086 0.000 0.890 77 L HN 0.240 nan 8.230 nan 0.000 0.434 78 A N -1.030 121.774 122.820 -0.027 0.000 1.972 78 A HA -0.175 4.145 4.320 0.000 0.000 0.219 78 A C 2.162 179.719 177.584 -0.045 0.000 1.169 78 A CA 2.092 54.111 52.037 -0.030 0.000 0.635 78 A CB -0.987 18.003 19.000 -0.017 0.000 0.810 78 A HN 0.606 nan 8.150 nan 0.000 0.446 79 T N 0.081 114.604 114.554 -0.051 0.000 2.821 79 T HA -0.118 4.232 4.350 0.000 0.000 0.267 79 T C 1.931 176.591 174.700 -0.066 0.000 1.046 79 T CA 1.714 63.784 62.100 -0.050 0.000 1.139 79 T CB -0.284 68.562 68.868 -0.037 0.000 0.871 79 T HN 0.478 nan 8.240 nan 0.000 0.454 80 M N 0.934 120.473 119.600 -0.102 0.000 2.123 80 M HA 0.035 4.515 4.480 0.000 0.000 0.263 80 M C 2.930 179.178 176.300 -0.087 0.000 1.069 80 M CA 1.429 56.656 55.300 -0.121 0.000 1.133 80 M CB -0.545 31.930 32.600 -0.208 0.000 1.356 80 M HN 0.284 nan 8.290 nan 0.000 0.415 81 A N 0.522 123.296 122.820 -0.077 0.000 1.917 81 A HA -0.220 4.100 4.320 0.000 0.000 0.219 81 A C 1.936 179.494 177.584 -0.042 0.000 1.182 81 A CA 2.023 54.029 52.037 -0.051 0.000 0.633 81 A CB -0.787 18.191 19.000 -0.037 0.000 0.819 81 A HN 0.556 nan 8.150 nan 0.000 0.448 82 E N -1.265 118.910 120.200 -0.042 0.000 2.072 82 E HA -0.198 4.152 4.350 0.000 0.000 0.191 82 E C 2.320 178.897 176.600 -0.039 0.000 0.985 82 E CA 1.081 57.460 56.400 -0.036 0.000 0.801 82 E CB -0.110 29.569 29.700 -0.034 0.000 0.750 82 E HN 0.444 nan 8.360 nan 0.000 0.452 83 R N 1.289 121.762 120.500 -0.045 0.000 2.091 83 R HA -0.112 4.228 4.340 0.000 0.000 0.238 83 R C 1.930 178.205 176.300 -0.043 0.000 1.136 83 R CA 1.750 57.824 56.100 -0.045 0.000 0.959 83 R CB -0.823 29.447 30.300 -0.050 0.000 0.856 83 R HN 0.153 nan 8.270 nan 0.000 0.437 84 A N -0.279 122.514 122.820 -0.044 0.000 1.865 84 A HA -0.125 4.195 4.320 0.000 0.000 0.217 84 A C 2.361 179.925 177.584 -0.033 0.000 1.191 84 A CA 1.972 53.987 52.037 -0.038 0.000 0.623 84 A CB -0.927 18.051 19.000 -0.037 0.000 0.826 84 A HN 0.177 nan 8.150 nan 0.000 0.444 85 V N 0.060 119.955 119.914 -0.032 0.000 2.469 85 V HA -0.321 3.799 4.120 0.000 0.000 0.251 85 V C 2.563 178.636 176.094 -0.036 0.000 1.064 85 V CA 2.252 64.535 62.300 -0.029 0.000 1.066 85 V CB -0.987 30.822 31.823 -0.025 0.000 0.667 85 V HN 0.651 nan 8.190 nan 0.000 0.461 86 Q N -0.510 119.266 119.800 -0.040 0.000 2.224 86 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 86 Q C 1.919 177.885 176.000 -0.056 0.000 0.970 86 Q CA 1.055 56.829 55.803 -0.048 0.000 0.865 86 Q CB -0.093 28.618 28.738 -0.045 0.000 0.922 86 Q HN 0.541 nan 8.270 nan 0.000 0.445 87 L N -0.794 120.400 121.223 -0.047 0.000 2.612 87 L HA 0.159 4.499 4.340 0.000 0.000 0.230 87 L C 0.999 177.843 176.870 -0.043 0.000 1.140 87 L CA 0.399 55.211 54.840 -0.046 0.000 0.896 87 L CB 0.025 42.062 42.059 -0.037 0.000 1.065 87 L HN 0.440 nan 8.230 nan 0.000 0.447 88 G N -0.558 108.216 108.800 -0.043 0.000 2.176 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 88 G C 0.602 175.492 174.900 -0.017 0.000 0.986 88 G CA -0.163 44.918 45.100 -0.032 0.000 0.643 88 G HN 0.497 nan 8.290 nan 0.000 0.522 89 G N -1.138 107.651 108.800 -0.019 0.000 2.516 89 G HA2 0.596 4.556 3.960 0.000 0.000 0.276 89 G HA3 0.596 4.556 3.960 0.000 0.000 0.276 89 G C -0.382 174.511 174.900 -0.011 0.000 1.390 89 G CA 0.210 45.302 45.100 -0.013 0.000 1.050 89 G HN 1.035 nan 8.290 nan 0.000 0.519 90 V N 0.270 120.179 119.914 -0.008 0.000 2.483 90 V HA 0.588 4.708 4.120 0.000 0.000 0.297 90 V C 0.420 176.509 176.094 -0.008 0.000 1.027 90 V CA -0.784 61.513 62.300 -0.006 0.000 0.855 90 V CB 1.164 32.986 31.823 -0.001 0.000 0.995 90 V HN 1.053 nan 8.190 nan 0.000 0.424 91 A N 6.558 129.372 122.820 -0.010 0.000 2.454 91 A HA 0.694 5.014 4.320 0.000 0.000 0.260 91 A C -0.417 177.165 177.584 -0.004 0.000 1.106 91 A CA -0.047 51.983 52.037 -0.011 0.000 0.780 91 A CB -0.014 18.977 19.000 -0.014 0.000 1.044 91 A HN 0.811 nan 8.150 nan 0.000 0.498 92 L N 3.104 124.326 121.223 -0.002 0.000 2.276 92 L HA 0.609 4.949 4.340 0.000 0.000 0.286 92 L C 0.939 177.814 176.870 0.009 0.000 1.024 92 L CA -0.123 54.720 54.840 0.005 0.000 0.826 92 L CB 1.759 43.821 42.059 0.006 0.000 1.211 92 L HN 0.862 nan 8.230 nan 0.000 0.422 93 G N 0.709 109.517 108.800 0.013 0.000 4.765 93 G HA2 0.104 4.064 3.960 0.000 0.000 0.276 93 G HA3 0.104 4.064 3.960 0.000 0.000 0.276 93 G C 0.261 175.175 174.900 0.023 0.000 0.986 93 G CA -0.051 45.061 45.100 0.019 0.000 0.755 93 G HN 0.517 nan 8.290 nan 0.000 0.391 94 T N -2.335 112.232 114.554 0.021 0.000 2.868 94 T HA 0.346 4.696 4.350 0.000 0.000 0.292 94 T C 1.670 176.386 174.700 0.028 0.000 1.028 94 T CA 0.535 62.650 62.100 0.024 0.000 1.059 94 T CB 1.506 70.387 68.868 0.021 0.000 0.991 94 T HN -0.107 nan 8.240 nan 0.000 0.531 95 T N 1.699 116.271 114.554 0.031 0.000 2.665 95 T HA -0.197 4.153 4.350 0.000 0.000 0.268 95 T C 2.308 177.027 174.700 0.032 0.000 1.035 95 T CA 1.769 63.889 62.100 0.035 0.000 1.151 95 T CB -0.381 68.509 68.868 0.037 0.000 0.862 95 T HN 0.782 nan 8.240 nan 0.000 0.438 96 Q N 1.221 121.038 119.800 0.028 0.000 2.077 96 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 96 Q C 2.510 178.525 176.000 0.024 0.000 0.989 96 Q CA 1.341 57.159 55.803 0.025 0.000 0.853 96 Q CB -1.513 27.238 28.738 0.022 0.000 0.907 96 Q HN 0.453 nan 8.270 nan 0.000 0.418 97 V N 1.780 121.707 119.914 0.023 0.000 2.343 97 V HA -0.235 3.885 4.120 0.000 0.000 0.247 97 V C 2.566 178.675 176.094 0.025 0.000 1.051 97 V CA 1.439 63.752 62.300 0.021 0.000 1.036 97 V CB -0.554 31.281 31.823 0.019 0.000 0.654 97 V HN 0.242 nan 8.190 nan 0.000 0.451 98 I N 0.439 121.026 120.570 0.029 0.000 2.163 98 I HA -0.244 3.926 4.170 0.000 0.000 0.240 98 I C 2.375 178.512 176.117 0.034 0.000 1.081 98 I CA 1.810 63.130 61.300 0.033 0.000 1.353 98 I CB -1.816 36.206 38.000 0.037 0.000 1.054 98 I HN 0.518 nan 8.210 nan 0.000 0.407 99 N N 0.960 119.681 118.700 0.035 0.000 2.027 99 N HA -0.275 4.465 4.740 0.000 0.000 0.200 99 N C 2.028 177.557 175.510 0.032 0.000 1.042 99 N CA 3.028 56.099 53.050 0.036 0.000 0.871 99 N CB 0.133 38.641 38.487 0.034 0.000 1.063 99 N HN 0.471 nan 8.380 nan 0.000 0.438 100 S N 0.683 116.399 115.700 0.027 0.000 2.355 100 S HA -0.077 4.393 4.470 0.000 0.000 0.210 100 S C 1.549 176.163 174.600 0.023 0.000 1.035 100 S CA 0.794 59.008 58.200 0.024 0.000 1.011 100 S CB -0.670 62.542 63.200 0.020 0.000 1.000 100 S HN 0.317 nan 8.310 nan 0.000 0.423 101 K N 1.976 122.389 120.400 0.022 0.000 2.640 101 K HA 0.010 4.330 4.320 0.000 0.000 0.193 101 K C 0.652 177.266 176.600 0.024 0.000 1.036 101 K CA 0.628 56.928 56.287 0.021 0.000 0.962 101 K CB -0.677 31.834 32.500 0.019 0.000 0.791 101 K HN 0.479 nan 8.250 nan 0.000 0.491 102 T N 1.626 116.196 114.554 0.027 0.000 2.869 102 T HA 0.157 4.507 4.350 0.000 0.000 0.295 102 T C -1.749 172.967 174.700 0.025 0.000 0.987 102 T CA -1.833 60.284 62.100 0.028 0.000 1.109 102 T CB 1.054 69.942 68.868 0.033 0.000 0.932 102 T HN 0.034 nan 8.240 nan 0.000 0.518 103 P HA 0.295 nan 4.420 nan 0.000 0.266 103 P C -0.489 176.822 177.300 0.019 0.000 1.381 103 P CA -0.064 63.047 63.100 0.019 0.000 0.940 103 P CB 0.145 31.854 31.700 0.015 0.000 1.435 104 L N 0.180 121.418 121.223 0.025 0.000 2.322 104 L HA 0.416 4.756 4.340 0.000 0.000 0.281 104 L C 0.801 177.701 176.870 0.051 0.000 1.014 104 L CA -1.081 53.780 54.840 0.035 0.000 0.815 104 L CB 2.014 44.092 42.059 0.032 0.000 1.247 104 L HN -0.155 nan 8.230 nan 0.000 0.421 105 K N 1.685 122.116 120.400 0.053 0.000 2.440 105 K HA 0.025 4.345 4.320 0.000 0.000 0.270 105 K C 0.287 176.934 176.600 0.078 0.000 0.980 105 K CA -0.028 56.289 56.287 0.050 0.000 0.953 105 K CB 0.836 33.356 32.500 0.033 0.000 0.925 105 K HN 0.592 nan 8.250 nan 0.000 0.497 106 S N 2.387 118.128 115.700 0.068 0.000 2.560 106 S HA -0.052 4.418 4.470 0.000 0.000 0.284 106 S C -0.754 173.921 174.600 0.124 0.000 1.327 106 S CA -0.336 57.923 58.200 0.099 0.000 1.055 106 S CB 0.099 63.342 63.200 0.072 0.000 0.868 106 S HN 0.442 nan 8.310 nan 0.000 0.506 107 Y N 5.217 125.554 120.300 0.061 0.000 2.319 107 Y HA 0.352 4.902 4.550 0.000 0.000 0.328 107 Y C -1.989 173.953 175.900 0.070 0.000 1.133 107 Y CA -1.929 56.217 58.100 0.076 0.000 1.265 107 Y CB 0.610 39.134 38.460 0.107 0.000 1.218 107 Y HN 0.553 nan 8.280 nan 0.000 0.508 108 P HA -0.044 nan 4.420 nan 0.000 0.256 108 P C -0.459 176.859 177.300 0.029 0.000 1.189 108 P CA 0.422 63.405 63.100 -0.195 0.000 0.808 108 P CB 0.196 31.663 31.700 -0.389 0.000 0.793 109 L N 3.100 124.376 121.223 0.089 0.000 2.718 109 L HA 0.052 4.392 4.340 0.000 0.000 0.242 109 L C 0.747 177.665 176.870 0.080 0.000 1.203 109 L CA 1.194 56.125 54.840 0.151 0.000 1.011 109 L CB -1.001 41.135 42.059 0.129 0.000 1.250 109 L HN 0.358 nan 8.230 nan 0.000 0.437 110 D N -2.487 117.904 120.400 -0.016 0.000 2.480 110 D HA 0.069 4.709 4.640 0.000 0.000 0.276 110 D C 0.508 176.603 176.300 -0.341 0.000 1.294 110 D CA -0.383 53.524 54.000 -0.155 0.000 0.829 110 D CB -0.361 40.366 40.800 -0.122 0.000 1.242 110 D HN 0.200 nan 8.370 nan 0.000 0.513 111 I N -1.444 118.980 120.570 -0.244 0.000 2.581 111 I HA 0.476 4.646 4.170 0.000 0.000 0.288 111 I C 0.131 176.183 176.117 -0.109 0.000 1.047 111 I CA -0.293 60.841 61.300 -0.276 0.000 1.374 111 I CB 1.120 38.905 38.000 -0.359 0.000 1.423 111 I HN -0.177 nan 8.210 nan 0.000 0.549 112 H N 2.822 121.896 119.070 0.007 0.000 2.573 112 H HA 0.186 4.742 4.556 0.000 0.000 0.236 112 H C 0.411 175.871 175.328 0.219 0.000 0.907 112 H CA -0.076 56.074 56.048 0.171 0.000 1.058 112 H CB -0.259 29.569 29.762 0.110 0.000 1.417 112 H HN 0.698 nan 8.280 nan 0.000 0.425 113 N N 1.751 120.597 118.700 0.243 0.000 2.329 113 N HA -0.083 4.657 4.740 0.000 0.000 0.237 113 N C 1.342 177.025 175.510 0.289 0.000 1.258 113 N CA 0.318 53.486 53.050 0.198 0.000 0.866 113 N CB 1.353 39.906 38.487 0.111 0.000 1.102 113 N HN -0.117 nan 8.380 nan 0.000 0.440 114 V N 2.627 122.683 119.914 0.238 0.000 2.295 114 V HA -0.211 3.909 4.120 0.000 0.000 0.246 114 V C 2.530 178.748 176.094 0.206 0.000 1.049 114 V CA 1.528 63.973 62.300 0.242 0.000 1.024 114 V CB -0.591 31.333 31.823 0.168 0.000 0.648 114 V HN 0.674 nan 8.190 nan 0.000 0.447 115 Q N -0.397 119.485 119.800 0.137 0.000 2.181 115 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 115 Q C 2.008 178.068 176.000 0.100 0.000 0.980 115 Q CA 1.670 57.533 55.803 0.100 0.000 0.862 115 Q CB -0.481 28.297 28.738 0.067 0.000 0.905 115 Q HN 0.658 nan 8.270 nan 0.000 0.429 116 D N -0.407 120.048 120.400 0.093 0.000 2.078 116 D HA -0.142 4.498 4.640 0.000 0.000 0.193 116 D C 1.871 178.207 176.300 0.060 0.000 0.990 116 D CA 1.026 55.039 54.000 0.021 0.000 0.827 116 D CB -0.385 40.374 40.800 -0.068 0.000 0.975 116 D HN 0.374 nan 8.370 nan 0.000 0.451 117 H N -0.114 119.041 119.070 0.141 0.000 2.352 117 H HA -0.104 4.452 4.556 0.000 0.000 0.299 117 H C 2.233 177.674 175.328 0.189 0.000 1.097 117 H CA 0.712 56.898 56.048 0.229 0.000 1.311 117 H CB -0.262 29.657 29.762 0.261 0.000 1.377 117 H HN 0.091 nan 8.280 nan 0.000 0.504 118 L N 1.261 122.633 121.223 0.249 0.000 2.013 118 L HA -0.200 4.140 4.340 0.000 0.000 0.212 118 L C 2.490 179.440 176.870 0.134 0.000 1.073 118 L CA 1.684 56.613 54.840 0.149 0.000 0.753 118 L CB -0.524 41.591 42.059 0.094 0.000 0.890 118 L HN 0.123 nan 8.230 nan 0.000 0.432 119 K N -0.935 119.533 120.400 0.113 0.000 2.032 119 K HA -0.179 4.141 4.320 0.000 0.000 0.209 119 K C 2.033 178.694 176.600 0.102 0.000 1.048 119 K CA 1.339 57.677 56.287 0.085 0.000 0.927 119 K CB -0.176 32.355 32.500 0.051 0.000 0.712 119 K HN 0.257 nan 8.250 nan 0.000 0.441 120 E N 0.959 121.227 120.200 0.113 0.000 2.051 120 E HA -0.175 4.175 4.350 0.000 0.000 0.192 120 E C 2.172 178.945 176.600 0.289 0.000 0.991 120 E CA 1.099 57.572 56.400 0.123 0.000 0.799 120 E CB -0.242 29.440 29.700 -0.031 0.000 0.748 120 E HN 0.300 nan 8.360 nan 0.000 0.449 121 L N 0.565 122.005 121.223 0.362 0.000 2.017 121 L HA -0.163 4.177 4.340 0.000 0.000 0.208 121 L C 2.636 179.673 176.870 0.278 0.000 1.073 121 L CA 1.137 56.189 54.840 0.354 0.000 0.745 121 L CB -0.646 41.543 42.059 0.216 0.000 0.894 121 L HN 0.062 nan 8.230 nan 0.000 0.432 122 A N 0.174 123.090 122.820 0.160 0.000 1.903 122 A HA -0.303 4.017 4.320 0.000 0.000 0.219 122 A C 1.905 179.585 177.584 0.160 0.000 1.191 122 A CA 2.395 54.509 52.037 0.128 0.000 0.638 122 A CB -0.685 18.371 19.000 0.094 0.000 0.823 122 A HN 0.411 nan 8.150 nan 0.000 0.451 123 D N -0.509 119.978 120.400 0.145 0.000 2.077 123 D HA -0.145 4.495 4.640 0.000 0.000 0.193 123 D C 2.264 178.640 176.300 0.127 0.000 0.989 123 D CA 1.445 55.514 54.000 0.115 0.000 0.831 123 D CB -0.443 40.409 40.800 0.087 0.000 0.979 123 D HN 0.428 nan 8.370 nan 0.000 0.449 124 R N 0.037 120.636 120.500 0.165 0.000 2.105 124 R HA -0.176 4.164 4.340 0.000 0.000 0.239 124 R C 2.409 178.746 176.300 0.063 0.000 1.135 124 R CA 0.895 57.066 56.100 0.119 0.000 0.967 124 R CB -1.087 29.310 30.300 0.161 0.000 0.861 124 R HN 0.358 nan 8.270 nan 0.000 0.442 125 Y N 1.392 121.695 120.300 0.004 0.000 2.200 125 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 125 Y C 2.759 178.627 175.900 -0.054 0.000 1.137 125 Y CA 1.284 59.356 58.100 -0.047 0.000 1.163 125 Y CB -0.630 37.816 38.460 -0.024 0.000 0.988 125 Y HN 0.139 nan 8.280 nan 0.000 0.518 126 A N -0.081 122.821 122.820 0.137 0.000 1.908 126 A HA -0.217 4.103 4.320 0.000 0.000 0.218 126 A C 2.140 179.734 177.584 0.017 0.000 1.181 126 A CA 2.018 54.096 52.037 0.067 0.000 0.627 126 A CB -1.053 17.989 19.000 0.071 0.000 0.818 126 A HN 0.366 nan 8.150 nan 0.000 0.445 127 I N -0.313 120.263 120.570 0.011 0.000 2.099 127 I HA -0.225 3.945 4.170 0.000 0.000 0.239 127 I C 2.490 178.581 176.117 -0.044 0.000 1.066 127 I CA 1.472 62.765 61.300 -0.010 0.000 1.324 127 I CB -0.586 37.411 38.000 -0.005 0.000 1.037 127 I HN 0.154 nan 8.210 nan 0.000 0.401 128 V N 0.624 120.476 119.914 -0.103 0.000 2.343 128 V HA -0.288 3.832 4.120 0.000 0.000 0.247 128 V C 2.629 178.637 176.094 -0.144 0.000 1.051 128 V CA 1.794 63.991 62.300 -0.171 0.000 1.036 128 V CB -1.483 30.103 31.823 -0.395 0.000 0.654 128 V HN 0.508 nan 8.190 nan 0.000 0.451 129 A N 0.843 123.584 122.820 -0.133 0.000 1.865 129 A HA -0.247 4.073 4.320 0.000 0.000 0.217 129 A C 2.105 179.655 177.584 -0.056 0.000 1.191 129 A CA 2.194 54.172 52.037 -0.099 0.000 0.623 129 A CB -0.753 18.214 19.000 -0.056 0.000 0.826 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 N N 0.198 118.877 118.700 -0.034 0.000 2.120 130 N HA -0.157 4.583 4.740 0.000 0.000 0.188 130 N C 1.511 177.010 175.510 -0.017 0.000 1.024 130 N CA 1.565 54.602 53.050 -0.022 0.000 0.852 130 N CB -0.516 37.965 38.487 -0.010 0.000 1.003 130 N HN 0.605 nan 8.380 nan 0.000 0.424 131 D N 0.972 121.364 120.400 -0.014 0.000 2.084 131 D HA -0.098 4.542 4.640 0.000 0.000 0.194 131 D C 1.921 178.226 176.300 0.007 0.000 0.990 131 D CA 0.589 54.588 54.000 -0.001 0.000 0.826 131 D CB -0.362 40.441 40.800 0.005 0.000 0.971 131 D HN -0.004 nan 8.370 nan 0.000 0.453 132 V N 0.610 120.538 119.914 0.022 0.000 2.490 132 V HA -0.173 3.947 4.120 0.000 0.000 0.250 132 V C 2.634 178.725 176.094 -0.004 0.000 1.061 132 V CA 2.197 64.520 62.300 0.039 0.000 1.064 132 V CB -0.474 31.422 31.823 0.122 0.000 0.670 132 V HN 0.175 nan 8.190 nan 0.000 0.461 133 R N -0.269 120.219 120.500 -0.021 0.000 2.096 133 R HA -0.154 4.186 4.340 0.000 0.000 0.235 133 R C 2.335 178.618 176.300 -0.027 0.000 1.127 133 R CA 1.824 57.904 56.100 -0.034 0.000 0.968 133 R CB -0.171 30.105 30.300 -0.040 0.000 0.861 133 R HN 0.505 nan 8.270 nan 0.000 0.440 134 K N -0.238 120.151 120.400 -0.019 0.000 2.031 134 K HA 0.011 4.331 4.320 0.000 0.000 0.205 134 K C 2.091 178.681 176.600 -0.016 0.000 1.049 134 K CA 1.095 57.372 56.287 -0.017 0.000 0.939 134 K CB -0.152 32.342 32.500 -0.012 0.000 0.717 134 K HN 0.186 nan 8.250 nan 0.000 0.438 135 A N 1.736 124.548 122.820 -0.013 0.000 2.042 135 A HA -0.214 4.106 4.320 0.000 0.000 0.222 135 A C 2.055 179.625 177.584 -0.024 0.000 1.167 135 A CA 1.455 53.482 52.037 -0.016 0.000 0.649 135 A CB -0.890 18.102 19.000 -0.013 0.000 0.809 135 A HN 0.238 nan 8.150 nan 0.000 0.457 136 I N -0.640 119.913 120.570 -0.028 0.000 2.208 136 I HA -0.247 3.923 4.170 0.000 0.000 0.245 136 I C 2.680 178.781 176.117 -0.027 0.000 1.097 136 I CA 1.271 62.551 61.300 -0.032 0.000 1.363 136 I CB -0.710 37.269 38.000 -0.036 0.000 1.051 136 I HN 0.411 nan 8.210 nan 0.000 0.413 137 G N 1.177 109.963 108.800 -0.024 0.000 2.394 137 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 137 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 137 G C 1.377 176.266 174.900 -0.018 0.000 1.176 137 G CA 0.696 45.784 45.100 -0.020 0.000 0.786 137 G HN 0.629 nan 8.290 nan 0.000 0.533 138 E N 0.627 120.816 120.200 -0.017 0.000 2.516 138 E HA 0.334 4.684 4.350 0.000 0.000 0.199 138 E C 0.894 177.483 176.600 -0.018 0.000 1.069 138 E CA 0.179 56.570 56.400 -0.015 0.000 0.876 138 E CB -0.015 29.678 29.700 -0.013 0.000 0.843 138 E HN 0.273 nan 8.360 nan 0.000 0.530 139 A N 1.392 124.200 122.820 -0.021 0.000 2.279 139 A HA 0.269 4.589 4.320 0.000 0.000 0.306 139 A C 0.347 177.918 177.584 -0.022 0.000 1.300 139 A CA -0.712 51.311 52.037 -0.024 0.000 0.925 139 A CB 0.851 19.833 19.000 -0.030 0.000 1.152 139 A HN -0.009 nan 8.150 nan 0.000 0.544 140 K N 1.053 121.441 120.400 -0.020 0.000 2.186 140 K HA 0.004 4.324 4.320 0.000 0.000 0.202 140 K C 0.351 176.939 176.600 -0.019 0.000 1.052 140 K CA 0.787 57.063 56.287 -0.018 0.000 0.965 140 K CB 0.037 32.528 32.500 -0.015 0.000 0.746 140 K HN 0.781 nan 8.250 nan 0.000 0.457 141 D N 1.184 121.571 120.400 -0.022 0.000 2.358 141 D HA -0.035 4.605 4.640 0.000 0.000 0.258 141 D C 0.296 176.582 176.300 -0.024 0.000 1.223 141 D CA 0.169 54.155 54.000 -0.023 0.000 0.886 141 D CB 0.549 41.333 40.800 -0.026 0.000 1.120 141 D HN 0.011 nan 8.370 nan 0.000 0.482 142 D N 3.401 123.788 120.400 -0.022 0.000 2.126 142 D HA -0.207 4.433 4.640 0.000 0.000 0.190 142 D C 1.044 177.329 176.300 -0.024 0.000 1.001 142 D CA 1.238 55.225 54.000 -0.022 0.000 0.841 142 D CB 0.102 40.890 40.800 -0.019 0.000 0.949 142 D HN 0.567 nan 8.370 nan 0.000 0.446 143 D N 0.123 120.508 120.400 -0.024 0.000 2.106 143 D HA -0.116 4.524 4.640 0.000 0.000 0.191 143 D C 2.096 178.377 176.300 -0.031 0.000 0.997 143 D CA 1.368 55.352 54.000 -0.026 0.000 0.834 143 D CB -0.730 40.054 40.800 -0.027 0.000 0.956 143 D HN 0.176 nan 8.370 nan 0.000 0.448 144 T N 0.608 115.142 114.554 -0.034 0.000 2.803 144 T HA -0.111 4.239 4.350 0.000 0.000 0.269 144 T C 1.954 176.629 174.700 -0.043 0.000 1.052 144 T CA 1.386 63.462 62.100 -0.041 0.000 1.136 144 T CB -0.252 68.591 68.868 -0.041 0.000 0.864 144 T HN 0.222 nan 8.240 nan 0.000 0.467 145 A N 1.542 124.340 122.820 -0.036 0.000 1.898 145 A HA -0.126 4.194 4.320 0.000 0.000 0.216 145 A C 2.084 179.646 177.584 -0.037 0.000 1.181 145 A CA 2.001 54.017 52.037 -0.036 0.000 0.620 145 A CB -0.853 18.129 19.000 -0.029 0.000 0.819 145 A HN 0.528 nan 8.150 nan 0.000 0.442 146 D N -0.187 120.194 120.400 -0.031 0.000 2.104 146 D HA -0.147 4.493 4.640 0.000 0.000 0.194 146 D C 1.751 178.035 176.300 -0.028 0.000 0.994 146 D CA 1.515 55.499 54.000 -0.027 0.000 0.830 146 D CB -0.210 40.578 40.800 -0.021 0.000 0.959 146 D HN 0.470 nan 8.370 nan 0.000 0.452 147 I N 0.096 120.647 120.570 -0.031 0.000 2.151 147 I HA -0.284 3.886 4.170 0.000 0.000 0.243 147 I C 2.258 178.343 176.117 -0.053 0.000 1.080 147 I CA 0.891 62.172 61.300 -0.031 0.000 1.339 147 I CB -0.282 37.690 38.000 -0.047 0.000 1.039 147 I HN 0.191 nan 8.210 nan 0.000 0.409 148 L N -0.224 120.956 121.223 -0.071 0.000 2.141 148 L HA -0.158 4.182 4.340 0.000 0.000 0.209 148 L C 2.573 179.392 176.870 -0.084 0.000 1.094 148 L CA 1.276 56.062 54.840 -0.090 0.000 0.763 148 L CB -0.915 41.100 42.059 -0.073 0.000 0.908 148 L HN 0.243 nan 8.230 nan 0.000 0.437 149 T N 0.057 114.573 114.554 -0.064 0.000 2.746 149 T HA -0.154 4.196 4.350 0.000 0.000 0.267 149 T C 2.088 176.742 174.700 -0.078 0.000 1.039 149 T CA 1.289 63.351 62.100 -0.064 0.000 1.142 149 T CB -0.236 68.605 68.868 -0.046 0.000 0.866 149 T HN 0.435 nan 8.240 nan 0.000 0.444 150 A N 1.591 124.379 122.820 -0.054 0.000 1.877 150 A HA 0.125 4.445 4.320 0.000 0.000 0.216 150 A C 2.662 180.157 177.584 -0.150 0.000 1.186 150 A CA 1.912 53.938 52.037 -0.018 0.000 0.620 150 A CB -1.177 17.870 19.000 0.078 0.000 0.822 150 A HN 0.512 nan 8.150 nan 0.000 0.443 151 A N -0.862 121.770 122.820 -0.312 0.000 1.877 151 A HA -0.095 4.225 4.320 0.000 0.000 0.216 151 A C 2.503 179.842 177.584 -0.409 0.000 1.186 151 A CA 2.213 53.805 52.037 -0.742 0.000 0.620 151 A CB -1.057 17.690 19.000 -0.421 0.000 0.822 151 A HN 0.615 nan 8.150 nan 0.000 0.443 152 S N -0.648 114.925 115.700 -0.213 0.000 2.359 152 S HA -0.254 4.216 4.470 0.000 0.000 0.224 152 S C 2.196 176.666 174.600 -0.217 0.000 1.035 152 S CA 1.841 59.941 58.200 -0.165 0.000 1.018 152 S CB -0.381 62.756 63.200 -0.104 0.000 0.876 152 S HN 0.561 nan 8.310 nan 0.000 0.448 153 R N 0.617 121.000 120.500 -0.194 0.000 2.119 153 R HA -0.126 4.214 4.340 0.000 0.000 0.246 153 R C 1.864 178.001 176.300 -0.272 0.000 1.146 153 R CA 2.190 58.183 56.100 -0.178 0.000 0.962 153 R CB -0.409 29.823 30.300 -0.115 0.000 0.863 153 R HN 0.422 nan 8.270 nan 0.000 0.442 154 D N -0.478 119.685 120.400 -0.395 0.000 2.091 154 D HA -0.111 4.529 4.640 0.000 0.000 0.199 154 D C 1.813 177.430 176.300 -1.138 0.000 0.980 154 D CA 0.714 54.276 54.000 -0.731 0.000 0.831 154 D CB -0.133 40.291 40.800 -0.625 0.000 0.987 154 D HN 0.090 nan 8.370 nan 0.000 0.460 155 L N 1.271 122.028 121.223 -0.777 0.000 2.043 155 L HA -0.207 4.133 4.340 0.000 0.000 0.212 155 L C 1.737 178.419 176.870 -0.314 0.000 1.075 155 L CA 1.758 56.280 54.840 -0.530 0.000 0.752 155 L CB -1.011 40.849 42.059 -0.331 0.000 0.891 155 L HN 0.047 nan 8.230 nan 0.000 0.432 156 D N -0.622 119.626 120.400 -0.254 0.000 2.144 156 D HA -0.193 4.447 4.640 0.000 0.000 0.199 156 D C 2.202 178.464 176.300 -0.063 0.000 0.984 156 D CA 1.011 54.937 54.000 -0.124 0.000 0.834 156 D CB 0.027 40.757 40.800 -0.118 0.000 0.955 156 D HN 0.269 nan 8.370 nan 0.000 0.465 157 K N -0.033 120.275 120.400 -0.154 0.000 2.026 157 K HA -0.105 4.215 4.320 0.000 0.000 0.208 157 K C 2.222 178.808 176.600 -0.023 0.000 1.048 157 K CA 0.882 57.151 56.287 -0.030 0.000 0.929 157 K CB -0.263 32.161 32.500 -0.126 0.000 0.713 157 K HN 0.169 nan 8.250 nan 0.000 0.439 158 F N 0.805 120.523 119.950 -0.387 0.000 2.069 158 F HA -0.272 4.255 4.527 0.000 0.000 0.298 158 F C 2.416 177.985 175.800 -0.386 0.000 1.113 158 F CA 0.129 57.680 58.000 -0.748 0.000 1.214 158 F CB -0.375 37.993 39.000 -1.053 0.000 0.978 158 F HN 0.127 nan 8.300 nan 0.000 0.474 159 L N 0.526 121.772 121.223 0.039 0.000 2.013 159 L HA -0.259 4.081 4.340 0.000 0.000 0.212 159 L C 2.180 179.154 176.870 0.173 0.000 1.073 159 L CA 1.895 56.784 54.840 0.081 0.000 0.753 159 L CB -1.205 40.922 42.059 0.114 0.000 0.890 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 W N -0.331 120.983 121.300 0.023 0.000 2.335 160 W HA -0.276 4.384 4.660 0.000 0.000 0.311 160 W C 2.221 178.898 176.519 0.264 0.000 1.213 160 W CA 1.670 59.072 57.345 0.096 0.000 1.274 160 W CB -0.822 28.668 29.460 0.049 0.000 1.148 160 W HN 0.190 nan 8.180 nan 0.000 0.498 161 F N 0.601 120.448 119.950 -0.173 0.000 2.134 161 F HA -0.161 4.366 4.527 0.000 0.000 0.299 161 F C 2.410 178.128 175.800 -0.137 0.000 1.097 161 F CA 1.351 59.164 58.000 -0.311 0.000 1.264 161 F CB -1.381 37.608 39.000 -0.019 0.000 1.001 161 F HN -0.115 nan 8.300 nan 0.000 0.479 162 I N -0.258 120.403 120.570 0.153 0.000 2.163 162 I HA -0.299 3.871 4.170 0.000 0.000 0.243 162 I C 2.288 178.428 176.117 0.038 0.000 1.085 162 I CA 1.511 62.843 61.300 0.053 0.000 1.347 162 I CB -0.613 37.352 38.000 -0.058 0.000 1.044 162 I HN 0.156 nan 8.210 nan 0.000 0.408 163 E N 0.712 120.954 120.200 0.070 0.000 2.051 163 E HA -0.182 4.168 4.350 0.000 0.000 0.192 163 E C 2.288 178.926 176.600 0.064 0.000 0.991 163 E CA 1.606 58.058 56.400 0.086 0.000 0.799 163 E CB -0.105 29.681 29.700 0.144 0.000 0.748 163 E HN 0.354 nan 8.360 nan 0.000 0.449 164 S N 1.029 116.750 115.700 0.035 0.000 2.465 164 S HA -0.089 4.381 4.470 0.000 0.000 0.241 164 S C 1.426 175.995 174.600 -0.052 0.000 1.000 164 S CA 0.607 58.800 58.200 -0.011 0.000 0.964 164 S CB -0.129 62.980 63.200 -0.151 0.000 0.763 164 S HN 0.252 nan 8.310 nan 0.000 0.512 165 N N 0.711 119.374 118.700 -0.061 0.000 2.422 165 N HA 0.174 4.914 4.740 0.000 0.000 0.181 165 N C 0.112 175.613 175.510 -0.015 0.000 1.080 165 N CA 0.238 53.251 53.050 -0.063 0.000 0.893 165 N CB 0.172 38.608 38.487 -0.085 0.000 0.973 165 N HN 0.402 nan 8.380 nan 0.000 0.456 166 I N 2.975 123.552 120.570 0.010 0.000 2.436 166 I HA -0.013 4.157 4.170 0.000 0.000 0.289 166 I C 1.008 177.140 176.117 0.025 0.000 1.083 166 I CA -0.241 61.075 61.300 0.028 0.000 1.372 166 I CB 0.457 38.482 38.000 0.042 0.000 1.408 166 I HN 0.105 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.213 120.200 0.022 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.412 56.400 0.021 0.000 0.976 167 E CB 0.000 29.710 29.700 0.016 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440