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_H 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 54.850 54.840 0.017 0.000 0.813 14 L CB 0.000 42.069 42.059 0.017 0.000 0.961 15 L N 1.934 123.173 121.223 0.028 0.000 2.439 15 L HA 0.222 4.562 4.340 0.000 0.000 0.269 15 L C 0.233 177.142 176.870 0.065 0.000 1.179 15 L CA 0.241 55.111 54.840 0.051 0.000 0.828 15 L CB 0.065 42.142 42.059 0.032 0.000 1.106 15 L HN 0.502 nan 8.230 nan 0.000 0.467 16 Y N 1.870 122.168 120.300 -0.004 0.000 2.702 16 Y HA 0.167 4.718 4.550 0.000 0.000 0.336 16 Y C 0.519 176.416 175.900 -0.005 0.000 1.235 16 Y CA 0.908 59.005 58.100 -0.004 0.000 1.492 16 Y CB 0.670 39.128 38.460 -0.003 0.000 1.308 16 Y HN 0.697 nan 8.280 nan 0.000 0.589 17 T N 5.963 119.863 114.554 -1.090 0.000 3.047 17 T HA 0.270 4.620 4.350 0.000 0.000 0.340 17 T C 0.116 174.313 174.700 -0.837 0.000 1.421 17 T CA -0.826 60.772 62.100 -0.837 0.000 1.090 17 T CB 1.038 69.701 68.868 -0.341 0.000 1.292 17 T HN 0.820 nan 8.240 nan 0.000 0.480 18 R N 1.916 122.083 120.500 -0.555 0.000 2.328 18 R HA 0.059 4.399 4.340 0.000 0.000 0.207 18 R C 0.921 177.132 176.300 -0.149 0.000 1.056 18 R CA 0.029 55.981 56.100 -0.247 0.000 1.016 18 R CB -0.079 30.160 30.300 -0.101 0.000 0.872 18 R HN 0.417 nan 8.270 nan 0.000 0.471 19 N N 2.950 121.547 118.700 -0.170 0.000 2.423 19 N HA -0.099 4.641 4.740 0.000 0.000 0.275 19 N C -0.234 175.230 175.510 -0.077 0.000 1.283 19 N CA 0.341 53.329 53.050 -0.103 0.000 0.932 19 N CB 0.564 38.990 38.487 -0.101 0.000 1.185 19 N HN 0.180 nan 8.380 nan 0.000 0.483 20 D N 3.193 123.566 120.400 -0.046 0.000 2.652 20 D HA -0.025 4.615 4.640 0.000 0.000 0.247 20 D C -0.161 176.127 176.300 -0.019 0.000 1.232 20 D CA -0.169 53.817 54.000 -0.023 0.000 0.863 20 D CB -0.315 40.479 40.800 -0.011 0.000 1.023 20 D HN 0.016 nan 8.370 nan 0.000 0.474 21 V N 1.435 121.333 119.914 -0.027 0.000 2.509 21 V HA 0.139 4.259 4.120 0.000 0.000 0.284 21 V C 0.916 177.001 176.094 -0.014 0.000 1.047 21 V CA -0.872 61.415 62.300 -0.021 0.000 0.952 21 V CB 1.330 33.137 31.823 -0.026 0.000 0.988 21 V HN 0.455 nan 8.190 nan 0.000 0.469 22 S N 2.306 118.001 115.700 -0.008 0.000 2.558 22 S HA -0.048 4.422 4.470 0.000 0.000 0.291 22 S C 0.746 175.344 174.600 -0.002 0.000 1.306 22 S CA -0.111 58.087 58.200 -0.002 0.000 1.056 22 S CB 0.245 63.444 63.200 -0.002 0.000 0.836 22 S HN 0.765 nan 8.310 nan 0.000 0.504 23 D N 1.854 122.257 120.400 0.004 0.000 2.190 23 D HA -0.110 4.530 4.640 0.000 0.000 0.200 23 D C 2.037 178.337 176.300 0.001 0.000 0.992 23 D CA 1.693 55.696 54.000 0.005 0.000 0.854 23 D CB -0.251 40.556 40.800 0.012 0.000 0.936 23 D HN 0.600 nan 8.370 nan 0.000 0.462 24 S N 0.035 115.735 115.700 -0.000 0.000 2.363 24 S HA -0.256 4.214 4.470 0.000 0.000 0.218 24 S C 1.954 176.550 174.600 -0.006 0.000 1.035 24 S CA 1.629 59.828 58.200 -0.002 0.000 1.043 24 S CB -0.306 62.893 63.200 -0.002 0.000 0.986 24 S HN 0.116 nan 8.310 nan 0.000 0.423 25 E N 0.990 121.186 120.200 -0.007 0.000 2.118 25 E HA -0.106 4.244 4.350 0.000 0.000 0.195 25 E C 2.049 178.641 176.600 -0.014 0.000 0.992 25 E CA 1.464 57.857 56.400 -0.011 0.000 0.804 25 E CB -0.202 29.491 29.700 -0.012 0.000 0.741 25 E HN 0.563 nan 8.360 nan 0.000 0.458 26 K N 0.178 120.570 120.400 -0.013 0.000 1.973 26 K HA -0.143 4.177 4.320 0.000 0.000 0.212 26 K C 2.260 178.852 176.600 -0.014 0.000 1.047 26 K CA 1.727 58.004 56.287 -0.017 0.000 0.937 26 K CB -0.197 32.293 32.500 -0.016 0.000 0.721 26 K HN 0.021 nan 8.250 nan 0.000 0.440 27 K N 0.532 120.926 120.400 -0.009 0.000 2.074 27 K HA -0.180 4.140 4.320 0.000 0.000 0.209 27 K C 2.267 178.862 176.600 -0.009 0.000 1.048 27 K CA 1.372 57.655 56.287 -0.007 0.000 0.926 27 K CB -0.254 32.244 32.500 -0.003 0.000 0.713 27 K HN 0.183 nan 8.250 nan 0.000 0.444 28 A N 1.122 123.936 122.820 -0.009 0.000 1.859 28 A HA -0.218 4.102 4.320 0.000 0.000 0.217 28 A C 2.328 179.904 177.584 -0.014 0.000 1.198 28 A CA 2.421 54.452 52.037 -0.010 0.000 0.629 28 A CB -1.239 17.755 19.000 -0.010 0.000 0.830 28 A HN 0.301 nan 8.150 nan 0.000 0.446 29 T N -0.187 114.357 114.554 -0.018 0.000 2.652 29 T HA -0.148 4.202 4.350 0.000 0.000 0.267 29 T C 1.876 176.561 174.700 -0.025 0.000 1.039 29 T CA 1.687 63.773 62.100 -0.023 0.000 1.153 29 T CB -0.641 68.211 68.868 -0.026 0.000 0.863 29 T HN 0.154 nan 8.240 nan 0.000 0.428 30 V N 2.008 121.909 119.914 -0.023 0.000 2.370 30 V HA -0.204 3.916 4.120 0.000 0.000 0.252 30 V C 2.635 178.717 176.094 -0.020 0.000 1.068 30 V CA 1.731 64.018 62.300 -0.022 0.000 1.061 30 V CB -0.605 31.207 31.823 -0.018 0.000 0.656 30 V HN 0.476 nan 8.190 nan 0.000 0.455 31 E N -0.301 119.890 120.200 -0.015 0.000 2.072 31 E HA -0.150 4.200 4.350 0.000 0.000 0.190 31 E C 2.096 178.688 176.600 -0.013 0.000 0.982 31 E CA 0.840 57.233 56.400 -0.011 0.000 0.803 31 E CB -0.613 29.082 29.700 -0.007 0.000 0.755 31 E HN 0.493 nan 8.360 nan 0.000 0.453 32 L N 1.009 122.222 121.223 -0.017 0.000 2.046 32 L HA -0.121 4.220 4.340 0.000 0.000 0.208 32 L C 2.172 179.024 176.870 -0.029 0.000 1.077 32 L CA 1.486 56.315 54.840 -0.019 0.000 0.747 32 L CB -0.696 41.349 42.059 -0.023 0.000 0.896 32 L HN 0.050 nan 8.230 nan 0.000 0.432 33 L N -0.611 120.588 121.223 -0.041 0.000 2.005 33 L HA -0.190 4.150 4.340 0.000 0.000 0.207 33 L C 2.386 179.223 176.870 -0.055 0.000 1.072 33 L CA 1.333 56.136 54.840 -0.062 0.000 0.744 33 L CB -0.896 41.124 42.059 -0.065 0.000 0.895 33 L HN 0.341 nan 8.230 nan 0.000 0.433 34 N N 0.084 118.763 118.700 -0.034 0.000 2.258 34 N HA -0.199 4.541 4.740 0.000 0.000 0.187 34 N C 1.929 177.435 175.510 -0.006 0.000 1.012 34 N CA 1.129 54.167 53.050 -0.020 0.000 0.870 34 N CB -0.126 38.354 38.487 -0.011 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.717 121.215 120.500 -0.004 0.000 2.070 35 R HA -0.072 4.268 4.340 0.000 0.000 0.232 35 R C 2.088 178.409 176.300 0.037 0.000 1.138 35 R CA 1.200 57.309 56.100 0.015 0.000 0.936 35 R CB -0.009 30.298 30.300 0.012 0.000 0.839 35 R HN 0.230 nan 8.270 nan 0.000 0.429 36 Q N 0.083 119.895 119.800 0.021 0.000 2.096 36 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 36 Q C 2.273 178.312 176.000 0.065 0.000 0.982 36 Q CA 1.386 57.225 55.803 0.060 0.000 0.850 36 Q CB -0.572 28.105 28.738 -0.101 0.000 0.901 36 Q HN 0.222 nan 8.270 nan 0.000 0.422 37 V N 1.577 121.465 119.914 -0.043 0.000 2.252 37 V HA -0.286 3.834 4.120 0.000 0.000 0.249 37 V C 2.412 178.549 176.094 0.073 0.000 1.056 37 V CA 1.811 64.098 62.300 -0.021 0.000 1.022 37 V CB -0.648 31.153 31.823 -0.036 0.000 0.641 37 V HN 0.281 nan 8.190 nan 0.000 0.445 38 I N -0.531 120.075 120.570 0.060 0.000 2.163 38 I HA -0.358 3.812 4.170 0.000 0.000 0.243 38 I C 2.663 178.832 176.117 0.087 0.000 1.085 38 I CA 2.168 63.506 61.300 0.062 0.000 1.347 38 I CB -0.475 37.550 38.000 0.043 0.000 1.044 38 I HN 0.401 nan 8.210 nan 0.000 0.408 39 Q N 0.499 120.370 119.800 0.117 0.000 2.084 39 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 39 Q C 2.243 178.300 176.000 0.096 0.000 0.978 39 Q CA 1.891 57.755 55.803 0.101 0.000 0.844 39 Q CB -0.032 28.780 28.738 0.124 0.000 0.898 39 Q HN 0.346 nan 8.270 nan 0.000 0.426 40 F N 0.409 120.328 119.950 -0.051 0.000 2.128 40 F HA -0.121 4.406 4.527 0.000 0.000 0.295 40 F C 2.092 177.866 175.800 -0.044 0.000 1.100 40 F CA 0.881 58.847 58.000 -0.057 0.000 1.260 40 F CB -0.347 38.637 39.000 -0.026 0.000 1.009 40 F HN 0.074 nan 8.300 nan 0.000 0.476 41 I N -0.020 120.653 120.570 0.172 0.000 2.194 41 I HA -0.349 3.821 4.170 0.000 0.000 0.246 41 I C 2.190 178.328 176.117 0.036 0.000 1.093 41 I CA 1.993 63.344 61.300 0.086 0.000 1.355 41 I CB -0.455 37.584 38.000 0.066 0.000 1.046 41 I HN 0.119 nan 8.210 nan 0.000 0.413 42 D N 0.706 121.122 120.400 0.026 0.000 2.117 42 D HA -0.178 4.462 4.640 0.000 0.000 0.198 42 D C 1.998 178.269 176.300 -0.050 0.000 0.982 42 D CA 0.853 54.853 54.000 0.000 0.000 0.828 42 D CB 0.012 40.819 40.800 0.011 0.000 0.967 42 D HN 0.114 nan 8.370 nan 0.000 0.464 43 L N 0.448 121.605 121.223 -0.111 0.000 2.083 43 L HA -0.127 4.213 4.340 0.000 0.000 0.209 43 L C 2.305 179.072 176.870 -0.172 0.000 1.083 43 L CA 2.207 56.911 54.840 -0.226 0.000 0.752 43 L CB -1.021 40.756 42.059 -0.469 0.000 0.899 43 L HN 0.188 nan 8.230 nan 0.000 0.433 44 S N -1.098 114.540 115.700 -0.104 0.000 2.355 44 S HA -0.195 4.275 4.470 0.000 0.000 0.222 44 S C 2.101 176.638 174.600 -0.104 0.000 1.031 44 S CA 1.399 59.557 58.200 -0.069 0.000 0.993 44 S CB -1.083 62.109 63.200 -0.013 0.000 0.859 44 S HN 0.466 nan 8.310 nan 0.000 0.453 45 L N 0.894 122.073 121.223 -0.074 0.000 2.042 45 L HA -0.083 4.257 4.340 0.000 0.000 0.210 45 L C 2.666 179.459 176.870 -0.129 0.000 1.076 45 L CA 1.491 56.287 54.840 -0.073 0.000 0.749 45 L CB -0.611 41.444 42.059 -0.007 0.000 0.893 45 L HN 0.345 nan 8.230 nan 0.000 0.432 46 I N -0.808 119.682 120.570 -0.133 0.000 2.226 46 I HA -0.276 3.894 4.170 0.000 0.000 0.245 46 I C 2.469 178.391 176.117 -0.325 0.000 1.100 46 I CA 1.539 62.696 61.300 -0.238 0.000 1.374 46 I CB -0.537 37.362 38.000 -0.169 0.000 1.057 46 I HN 0.282 nan 8.210 nan 0.000 0.413 47 T N 0.527 114.968 114.554 -0.188 0.000 2.720 47 T HA -0.186 4.164 4.350 0.000 0.000 0.268 47 T C 2.010 176.520 174.700 -0.317 0.000 1.037 47 T CA 1.125 63.136 62.100 -0.149 0.000 1.144 47 T CB -0.135 68.718 68.868 -0.024 0.000 0.864 47 T HN 0.134 nan 8.240 nan 0.000 0.444 48 K N 0.819 120.949 120.400 -0.450 0.000 2.097 48 K HA -0.044 4.276 4.320 0.000 0.000 0.205 48 K C 2.483 178.625 176.600 -0.764 0.000 1.050 48 K CA 1.199 56.986 56.287 -0.834 0.000 0.938 48 K CB -0.428 31.428 32.500 -1.072 0.000 0.718 48 K HN 0.307 nan 8.250 nan 0.000 0.442 49 Q N 0.673 120.246 119.800 -0.379 0.000 2.030 49 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 49 Q C 1.838 177.800 176.000 -0.064 0.000 0.986 49 Q CA 2.392 58.169 55.803 -0.044 0.000 0.843 49 Q CB -0.467 28.230 28.738 -0.067 0.000 0.904 49 Q HN 0.250 nan 8.270 nan 0.000 0.420 50 A N -0.448 122.209 122.820 -0.271 0.000 1.858 50 A HA -0.253 4.068 4.320 0.000 0.000 0.216 50 A C 2.042 179.470 177.584 -0.260 0.000 1.190 50 A CA 2.004 53.892 52.037 -0.248 0.000 0.617 50 A CB -1.340 17.565 19.000 -0.159 0.000 0.827 50 A HN 0.772 nan 8.150 nan 0.000 0.443 51 H N -1.743 117.148 119.070 -0.299 0.000 2.289 51 H HA -0.244 4.312 4.556 0.000 0.000 0.294 51 H C 1.841 177.206 175.328 0.061 0.000 1.095 51 H CA 2.586 58.487 56.048 -0.246 0.000 1.256 51 H CB -0.306 29.154 29.762 -0.504 0.000 1.359 51 H HN 0.610 nan 8.280 nan 0.000 0.487 52 W N 0.714 121.967 121.300 -0.077 0.000 2.381 52 W HA -0.017 4.643 4.660 0.000 0.000 0.301 52 W C 1.200 177.660 176.519 -0.098 0.000 1.205 52 W CA 0.897 58.193 57.345 -0.081 0.000 1.285 52 W CB -0.581 28.887 29.460 0.013 0.000 1.133 52 W HN 0.379 nan 8.180 nan 0.000 0.521 53 N N 0.290 119.045 118.700 0.093 0.000 2.276 53 N HA 0.060 4.800 4.740 0.000 0.000 0.212 53 N C 0.431 175.769 175.510 -0.286 0.000 1.127 53 N CA 0.204 53.196 53.050 -0.096 0.000 0.834 53 N CB -0.050 38.441 38.487 0.006 0.000 1.014 53 N HN 0.215 nan 8.380 nan 0.000 0.491 54 M N -0.422 119.039 119.600 -0.230 0.000 2.359 54 M HA 0.531 5.011 4.480 0.000 0.000 0.322 54 M C -0.352 175.924 176.300 -0.039 0.000 1.166 54 M CA -0.305 54.931 55.300 -0.106 0.000 1.067 54 M CB 1.541 34.116 32.600 -0.042 0.000 1.523 54 M HN -0.239 nan 8.290 nan 0.000 0.467 55 R N -0.024 120.489 120.500 0.022 0.000 2.692 55 R HA 0.808 5.148 4.340 0.000 0.000 0.269 55 R C -0.725 175.596 176.300 0.034 0.000 1.030 55 R CA -0.222 55.808 56.100 -0.117 0.000 0.882 55 R CB 2.338 32.578 30.300 -0.100 0.000 1.250 55 R HN 1.178 nan 8.270 nan 0.000 0.465 56 G N 0.386 109.189 108.800 0.005 0.000 2.318 56 G HA2 0.234 4.194 3.960 0.000 0.000 0.367 56 G HA3 0.234 4.194 3.960 0.000 0.000 0.367 56 G C -1.263 173.693 174.900 0.092 0.000 1.260 56 G CA -0.553 44.580 45.100 0.056 0.000 1.055 56 G HN 0.756 nan 8.290 nan 0.000 0.484 57 A N -0.276 122.587 122.820 0.072 0.000 2.511 57 A HA 0.523 4.843 4.320 0.000 0.000 0.242 57 A C 1.244 178.873 177.584 0.075 0.000 1.069 57 A CA 1.647 53.721 52.037 0.062 0.000 0.763 57 A CB -0.212 18.811 19.000 0.039 0.000 1.001 57 A HN 2.567 nan 8.150 nan 0.000 0.498 58 N N 0.067 118.801 118.700 0.058 0.000 2.725 58 N HA -0.254 4.486 4.740 0.000 0.000 0.249 58 N C 0.009 175.540 175.510 0.035 0.000 1.103 58 N CA 1.446 54.510 53.050 0.023 0.000 0.707 58 N CB -1.821 36.658 38.487 -0.013 0.000 1.043 58 N HN 0.795 nan 8.380 nan 0.000 0.553 59 F N 0.355 120.286 119.950 -0.032 0.000 2.031 59 F HA -0.089 4.438 4.527 0.000 0.000 0.295 59 F C 2.076 177.860 175.800 -0.027 0.000 1.133 59 F CA 1.701 59.678 58.000 -0.037 0.000 1.188 59 F CB -0.568 38.393 39.000 -0.064 0.000 0.974 59 F HN 0.194 nan 8.300 nan 0.000 0.473 60 I N 1.444 121.683 120.570 -0.552 0.000 2.118 60 I HA -0.283 3.887 4.170 0.000 0.000 0.241 60 I C 2.476 178.364 176.117 -0.382 0.000 1.070 60 I CA 1.840 62.763 61.300 -0.629 0.000 1.327 60 I CB -1.245 36.651 38.000 -0.173 0.000 1.034 60 I HN 0.317 nan 8.210 nan 0.000 0.405 61 A N -0.628 122.048 122.820 -0.241 0.000 1.908 61 A HA -0.167 4.153 4.320 0.000 0.000 0.218 61 A C 2.377 179.809 177.584 -0.254 0.000 1.181 61 A CA 2.293 54.203 52.037 -0.211 0.000 0.627 61 A CB -1.237 17.661 19.000 -0.169 0.000 0.818 61 A HN 0.349 nan 8.150 nan 0.000 0.445 62 V N -0.363 119.403 119.914 -0.247 0.000 2.379 62 V HA -0.240 3.880 4.120 0.000 0.000 0.245 62 V C 2.462 178.400 176.094 -0.260 0.000 1.044 62 V CA 1.954 64.114 62.300 -0.234 0.000 1.036 62 V CB -1.033 30.706 31.823 -0.139 0.000 0.664 62 V HN 0.805 nan 8.190 nan 0.000 0.453 63 H N 0.878 119.681 119.070 -0.445 0.000 2.289 63 H HA -0.217 4.339 4.556 0.000 0.000 0.296 63 H C 2.310 177.536 175.328 -0.171 0.000 1.091 63 H CA 2.451 58.255 56.048 -0.406 0.000 1.274 63 H CB 0.175 29.349 29.762 -0.981 0.000 1.364 63 H HN 0.564 nan 8.280 nan 0.000 0.490 64 E N 0.235 120.267 120.200 -0.281 0.000 2.072 64 E HA -0.161 4.189 4.350 0.000 0.000 0.190 64 E C 2.554 178.914 176.600 -0.399 0.000 0.982 64 E CA 0.778 57.004 56.400 -0.291 0.000 0.803 64 E CB -0.118 29.470 29.700 -0.187 0.000 0.755 64 E HN 0.469 nan 8.360 nan 0.000 0.453 65 M N 0.824 120.163 119.600 -0.434 0.000 2.082 65 M HA -0.228 4.252 4.480 0.000 0.000 0.258 65 M C 1.937 177.618 176.300 -1.031 0.000 1.069 65 M CA 1.389 56.305 55.300 -0.641 0.000 1.102 65 M CB -0.001 32.259 32.600 -0.566 0.000 1.336 65 M HN 0.111 nan 8.290 nan 0.000 0.404 66 L N 0.904 121.657 121.223 -0.785 0.000 2.042 66 L HA -0.260 4.080 4.340 0.000 0.000 0.210 66 L C 2.205 178.678 176.870 -0.661 0.000 1.076 66 L CA 1.926 56.339 54.840 -0.711 0.000 0.749 66 L CB -1.432 40.401 42.059 -0.376 0.000 0.893 66 L HN 0.389 nan 8.230 nan 0.000 0.432 67 D N -0.782 119.210 120.400 -0.680 0.000 2.123 67 D HA -0.155 4.485 4.640 0.000 0.000 0.196 67 D C 2.085 178.135 176.300 -0.416 0.000 0.992 67 D CA 1.358 54.986 54.000 -0.621 0.000 0.833 67 D CB -0.026 40.422 40.800 -0.587 0.000 0.954 67 D HN 0.391 nan 8.370 nan 0.000 0.455 68 G N 0.058 108.591 108.800 -0.445 0.000 2.446 68 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 68 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 68 G C 1.465 176.248 174.900 -0.194 0.000 1.168 68 G CA 0.471 45.392 45.100 -0.299 0.000 0.771 68 G HN 0.181 nan 8.290 nan 0.000 0.551 69 F N 0.868 120.549 119.950 -0.449 0.000 2.095 69 F HA 0.015 4.542 4.527 0.000 0.000 0.298 69 F C 2.655 178.349 175.800 -0.178 0.000 1.104 69 F CA 0.956 58.603 58.000 -0.588 0.000 1.232 69 F CB -1.142 37.494 39.000 -0.607 0.000 0.987 69 F HN 0.066 nan 8.300 nan 0.000 0.475 70 R N 0.039 120.538 120.500 -0.001 0.000 2.113 70 R HA -0.199 4.141 4.340 0.000 0.000 0.244 70 R C 2.149 178.454 176.300 0.009 0.000 1.142 70 R CA 2.342 58.423 56.100 -0.031 0.000 0.953 70 R CB -0.672 29.517 30.300 -0.185 0.000 0.860 70 R HN 0.249 nan 8.270 nan 0.000 0.438 71 T N 0.393 114.932 114.554 -0.025 0.000 2.684 71 T HA -0.164 4.186 4.350 0.000 0.000 0.267 71 T C 1.758 176.496 174.700 0.064 0.000 1.036 71 T CA 1.554 63.654 62.100 -0.001 0.000 1.148 71 T CB -0.298 68.553 68.868 -0.029 0.000 0.863 71 T HN 0.486 nan 8.240 nan 0.000 0.436 72 A N 1.047 123.956 122.820 0.148 0.000 1.902 72 A HA 0.004 4.325 4.320 0.000 0.000 0.217 72 A C 2.191 179.963 177.584 0.314 0.000 1.181 72 A CA 1.097 53.278 52.037 0.240 0.000 0.623 72 A CB -0.772 18.550 19.000 0.538 0.000 0.818 72 A HN 0.326 nan 8.150 nan 0.000 0.443 73 L N 0.049 121.504 121.223 0.386 0.000 1.990 73 L HA -0.192 4.148 4.340 0.000 0.000 0.213 73 L C 2.456 179.516 176.870 0.317 0.000 1.072 73 L CA 1.777 56.869 54.840 0.422 0.000 0.755 73 L CB -0.872 41.340 42.059 0.254 0.000 0.889 73 L HN 0.430 nan 8.230 nan 0.000 0.432 74 I N -1.575 119.095 120.570 0.166 0.000 2.248 74 I HA -0.428 3.742 4.170 0.000 0.000 0.248 74 I C 2.817 178.964 176.117 0.050 0.000 1.107 74 I CA 1.391 62.747 61.300 0.092 0.000 1.373 74 I CB -0.509 37.516 38.000 0.042 0.000 1.055 74 I HN 0.491 nan 8.210 nan 0.000 0.418 75 C N 0.946 120.251 119.300 0.010 0.000 2.442 75 C HA -0.216 4.244 4.460 0.000 0.000 0.279 75 C C 2.949 177.873 174.990 -0.109 0.000 1.237 75 C CA 1.221 60.188 59.018 -0.085 0.000 1.722 75 C CB -1.192 26.444 27.740 -0.173 0.000 2.056 75 C HN 0.474 nan 8.230 nan 0.000 0.469 76 H N 0.498 119.588 119.070 0.033 0.000 2.290 76 H HA -0.148 4.408 4.556 0.000 0.000 0.298 76 H C 2.341 177.555 175.328 -0.191 0.000 1.087 76 H CA 2.056 58.066 56.048 -0.062 0.000 1.291 76 H CB -1.127 28.633 29.762 -0.003 0.000 1.369 76 H HN 0.612 nan 8.280 nan 0.000 0.492 77 L N 0.595 121.802 121.223 -0.026 0.000 1.997 77 L HA -0.259 4.081 4.340 0.000 0.000 0.216 77 L C 2.624 179.442 176.870 -0.088 0.000 1.074 77 L CA 1.982 56.750 54.840 -0.119 0.000 0.763 77 L CB -0.544 41.556 42.059 0.069 0.000 0.890 77 L HN 0.240 nan 8.230 nan 0.000 0.434 78 A N -0.955 121.841 122.820 -0.039 0.000 1.933 78 A HA -0.194 4.127 4.320 0.000 0.000 0.218 78 A C 2.183 179.735 177.584 -0.053 0.000 1.175 78 A CA 2.209 54.222 52.037 -0.039 0.000 0.628 78 A CB -1.064 17.920 19.000 -0.026 0.000 0.814 78 A HN 0.595 nan 8.150 nan 0.000 0.444 79 T N 0.117 114.634 114.554 -0.061 0.000 2.788 79 T HA -0.128 4.222 4.350 0.000 0.000 0.268 79 T C 1.925 176.582 174.700 -0.071 0.000 1.044 79 T CA 1.735 63.800 62.100 -0.058 0.000 1.139 79 T CB -0.298 68.542 68.868 -0.046 0.000 0.867 79 T HN 0.478 nan 8.240 nan 0.000 0.454 80 M N 0.938 120.473 119.600 -0.108 0.000 2.099 80 M HA 0.029 4.509 4.480 0.000 0.000 0.262 80 M C 2.935 179.182 176.300 -0.088 0.000 1.067 80 M CA 1.458 56.684 55.300 -0.123 0.000 1.124 80 M CB -0.554 31.921 32.600 -0.209 0.000 1.353 80 M HN 0.285 nan 8.290 nan 0.000 0.410 81 A N 0.557 123.330 122.820 -0.079 0.000 1.917 81 A HA -0.220 4.100 4.320 0.000 0.000 0.219 81 A C 1.932 179.490 177.584 -0.043 0.000 1.182 81 A CA 2.037 54.043 52.037 -0.053 0.000 0.633 81 A CB -0.801 18.175 19.000 -0.039 0.000 0.819 81 A HN 0.562 nan 8.150 nan 0.000 0.448 82 E N -1.291 118.883 120.200 -0.044 0.000 2.106 82 E HA -0.193 4.157 4.350 0.000 0.000 0.192 82 E C 2.300 178.876 176.600 -0.040 0.000 0.984 82 E CA 1.059 57.436 56.400 -0.038 0.000 0.806 82 E CB -0.095 29.584 29.700 -0.036 0.000 0.750 82 E HN 0.452 nan 8.360 nan 0.000 0.458 83 R N 1.269 121.741 120.500 -0.046 0.000 2.081 83 R HA -0.083 4.257 4.340 0.000 0.000 0.235 83 R C 1.941 178.215 176.300 -0.043 0.000 1.131 83 R CA 1.693 57.765 56.100 -0.045 0.000 0.960 83 R CB -0.778 29.491 30.300 -0.051 0.000 0.856 83 R HN 0.143 nan 8.270 nan 0.000 0.436 84 A N -0.246 122.548 122.820 -0.044 0.000 1.865 84 A HA -0.120 4.200 4.320 0.000 0.000 0.217 84 A C 2.355 179.919 177.584 -0.033 0.000 1.191 84 A CA 1.944 53.959 52.037 -0.037 0.000 0.623 84 A CB -0.888 18.090 19.000 -0.036 0.000 0.826 84 A HN 0.175 nan 8.150 nan 0.000 0.444 85 V N 0.057 119.952 119.914 -0.032 0.000 2.407 85 V HA -0.323 3.797 4.120 0.000 0.000 0.248 85 V C 2.577 178.649 176.094 -0.036 0.000 1.055 85 V CA 2.249 64.532 62.300 -0.029 0.000 1.049 85 V CB -1.005 30.803 31.823 -0.025 0.000 0.662 85 V HN 0.656 nan 8.190 nan 0.000 0.455 86 Q N -0.435 119.341 119.800 -0.040 0.000 2.226 86 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 86 Q C 1.940 177.906 176.000 -0.056 0.000 0.975 86 Q CA 1.136 56.910 55.803 -0.048 0.000 0.866 86 Q CB -0.140 28.571 28.738 -0.045 0.000 0.915 86 Q HN 0.547 nan 8.270 nan 0.000 0.440 87 L N -0.889 120.305 121.223 -0.048 0.000 2.591 87 L HA 0.158 4.498 4.340 0.000 0.000 0.228 87 L C 1.002 177.845 176.870 -0.045 0.000 1.133 87 L CA 0.384 55.196 54.840 -0.047 0.000 0.880 87 L CB 0.073 42.110 42.059 -0.038 0.000 1.033 87 L HN 0.429 nan 8.230 nan 0.000 0.450 88 G N -0.483 108.291 108.800 -0.044 0.000 2.176 88 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 88 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 88 G C 0.522 175.412 174.900 -0.017 0.000 0.986 88 G CA -0.187 44.894 45.100 -0.033 0.000 0.643 88 G HN 0.495 nan 8.290 nan 0.000 0.522 89 G N -1.269 107.520 108.800 -0.019 0.000 2.510 89 G HA2 0.647 4.607 3.960 0.000 0.000 0.280 89 G HA3 0.647 4.607 3.960 0.000 0.000 0.280 89 G C -0.473 174.421 174.900 -0.011 0.000 1.386 89 G CA 0.049 45.142 45.100 -0.013 0.000 1.047 89 G HN 0.992 nan 8.290 nan 0.000 0.527 90 V N 0.411 120.320 119.914 -0.008 0.000 2.483 90 V HA 0.591 4.711 4.120 0.000 0.000 0.297 90 V C 0.451 176.540 176.094 -0.008 0.000 1.027 90 V CA -0.825 61.471 62.300 -0.006 0.000 0.855 90 V CB 1.080 32.902 31.823 -0.001 0.000 0.995 90 V HN 1.043 nan 8.190 nan 0.000 0.424 91 A N 6.553 129.367 122.820 -0.010 0.000 2.450 91 A HA 0.680 5.000 4.320 0.000 0.000 0.255 91 A C -0.389 177.193 177.584 -0.004 0.000 1.096 91 A CA -0.036 51.994 52.037 -0.012 0.000 0.778 91 A CB -0.005 18.986 19.000 -0.015 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 3.134 124.356 121.223 -0.002 0.000 2.294 92 L HA 0.598 4.938 4.340 0.000 0.000 0.283 92 L C 0.938 177.813 176.870 0.009 0.000 1.015 92 L CA -0.129 54.713 54.840 0.005 0.000 0.831 92 L CB 1.726 43.789 42.059 0.006 0.000 1.217 92 L HN 0.868 nan 8.230 nan 0.000 0.420 93 G N 0.713 109.520 108.800 0.012 0.000 4.530 93 G HA2 0.102 4.062 3.960 0.000 0.000 0.284 93 G HA3 0.102 4.062 3.960 0.000 0.000 0.284 93 G C 0.283 175.196 174.900 0.022 0.000 1.008 93 G CA -0.040 45.071 45.100 0.018 0.000 0.770 93 G HN 0.513 nan 8.290 nan 0.000 0.424 94 T N -2.367 112.199 114.554 0.020 0.000 2.882 94 T HA 0.347 4.697 4.350 0.000 0.000 0.287 94 T C 1.665 176.381 174.700 0.026 0.000 1.014 94 T CA 0.513 62.627 62.100 0.022 0.000 1.049 94 T CB 1.553 70.432 68.868 0.019 0.000 1.001 94 T HN -0.108 nan 8.240 nan 0.000 0.525 95 T N 1.834 116.406 114.554 0.029 0.000 2.665 95 T HA -0.207 4.143 4.350 0.000 0.000 0.268 95 T C 2.302 177.021 174.700 0.031 0.000 1.035 95 T CA 1.837 63.957 62.100 0.033 0.000 1.151 95 T CB -0.390 68.499 68.868 0.036 0.000 0.862 95 T HN 0.791 nan 8.240 nan 0.000 0.438 96 Q N 1.213 121.029 119.800 0.027 0.000 2.045 96 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 96 Q C 2.517 178.531 176.000 0.024 0.000 0.991 96 Q CA 1.348 57.166 55.803 0.025 0.000 0.851 96 Q CB -1.534 27.217 28.738 0.021 0.000 0.911 96 Q HN 0.459 nan 8.270 nan 0.000 0.418 97 V N 1.784 121.712 119.914 0.022 0.000 2.332 97 V HA -0.237 3.883 4.120 0.000 0.000 0.248 97 V C 2.569 178.678 176.094 0.025 0.000 1.055 97 V CA 1.469 63.782 62.300 0.021 0.000 1.038 97 V CB -0.560 31.274 31.823 0.019 0.000 0.651 97 V HN 0.240 nan 8.190 nan 0.000 0.450 98 I N 0.471 121.058 120.570 0.028 0.000 2.163 98 I HA -0.212 3.959 4.170 0.000 0.000 0.240 98 I C 2.482 178.619 176.117 0.033 0.000 1.081 98 I CA 1.586 62.906 61.300 0.032 0.000 1.353 98 I CB -1.731 36.291 38.000 0.036 0.000 1.054 98 I HN 0.417 nan 8.210 nan 0.000 0.407 99 N N 1.325 120.045 118.700 0.034 0.000 2.060 99 N HA -0.221 4.519 4.740 0.000 0.000 0.195 99 N C 1.987 177.516 175.510 0.032 0.000 1.028 99 N CA 2.528 55.599 53.050 0.036 0.000 0.861 99 N CB 0.080 38.588 38.487 0.035 0.000 1.029 99 N HN 0.540 nan 8.380 nan 0.000 0.428 100 S N 0.542 116.258 115.700 0.027 0.000 2.331 100 S HA -0.012 4.458 4.470 0.000 0.000 0.208 100 S C 1.317 175.931 174.600 0.024 0.000 1.032 100 S CA 0.591 58.805 58.200 0.024 0.000 0.991 100 S CB -0.561 62.651 63.200 0.021 0.000 0.980 100 S HN 0.240 nan 8.310 nan 0.000 0.433 101 K N 2.466 122.880 120.400 0.023 0.000 2.914 101 K HA 0.074 4.394 4.320 0.000 0.000 0.246 101 K C 0.075 176.691 176.600 0.026 0.000 0.949 101 K CA 0.224 56.524 56.287 0.022 0.000 1.136 101 K CB -0.765 31.747 32.500 0.020 0.000 0.976 101 K HN 0.425 nan 8.250 nan 0.000 0.473 102 T N 1.981 116.551 114.554 0.028 0.000 2.733 102 T HA 0.199 4.549 4.350 0.000 0.000 0.294 102 T C -1.650 173.065 174.700 0.026 0.000 0.956 102 T CA -2.022 60.095 62.100 0.029 0.000 0.987 102 T CB 0.987 69.875 68.868 0.033 0.000 0.920 102 T HN 0.086 nan 8.240 nan 0.000 0.470 103 P HA 0.195 nan 4.420 nan 0.000 0.253 103 P C -0.334 176.978 177.300 0.019 0.000 1.281 103 P CA -0.008 63.103 63.100 0.019 0.000 0.792 103 P CB 0.070 31.779 31.700 0.015 0.000 1.193 104 L N -0.022 121.216 121.223 0.024 0.000 2.307 104 L HA 0.396 4.737 4.340 0.000 0.000 0.284 104 L C 0.846 177.747 176.870 0.052 0.000 1.023 104 L CA -1.133 53.728 54.840 0.035 0.000 0.810 104 L CB 1.875 43.952 42.059 0.030 0.000 1.231 104 L HN -0.177 nan 8.230 nan 0.000 0.423 105 K N 1.621 122.055 120.400 0.057 0.000 2.469 105 K HA 0.019 4.339 4.320 0.000 0.000 0.274 105 K C 0.286 176.936 176.600 0.083 0.000 0.983 105 K CA 0.007 56.328 56.287 0.055 0.000 0.974 105 K CB 0.795 33.321 32.500 0.042 0.000 0.913 105 K HN 0.598 nan 8.250 nan 0.000 0.493 106 S N 2.784 118.528 115.700 0.074 0.000 2.560 106 S HA -0.055 4.415 4.470 0.000 0.000 0.284 106 S C -0.725 173.954 174.600 0.132 0.000 1.327 106 S CA -0.339 57.924 58.200 0.104 0.000 1.055 106 S CB 0.127 63.375 63.200 0.079 0.000 0.868 106 S HN 0.441 nan 8.310 nan 0.000 0.506 107 Y N 5.199 125.538 120.300 0.065 0.000 2.319 107 Y HA 0.344 4.894 4.550 0.000 0.000 0.328 107 Y C -1.958 173.993 175.900 0.085 0.000 1.133 107 Y CA -1.882 56.267 58.100 0.081 0.000 1.265 107 Y CB 0.579 39.100 38.460 0.102 0.000 1.218 107 Y HN 0.558 nan 8.280 nan 0.000 0.508 108 P HA -0.050 nan 4.420 nan 0.000 0.256 108 P C -0.482 176.850 177.300 0.052 0.000 1.189 108 P CA 0.354 63.350 63.100 -0.173 0.000 0.808 108 P CB 0.260 31.752 31.700 -0.347 0.000 0.793 109 L N 3.447 124.743 121.223 0.122 0.000 2.779 109 L HA 0.100 4.440 4.340 0.000 0.000 0.239 109 L C 0.756 177.727 176.870 0.168 0.000 1.245 109 L CA 1.112 56.066 54.840 0.190 0.000 1.064 109 L CB -1.012 41.142 42.059 0.159 0.000 1.350 109 L HN 0.372 nan 8.230 nan 0.000 0.455 110 D N -2.670 117.816 120.400 0.144 0.000 2.475 110 D HA 0.068 4.708 4.640 0.000 0.000 0.306 110 D C 0.505 176.904 176.300 0.164 0.000 1.304 110 D CA -0.347 53.739 54.000 0.144 0.000 0.862 110 D CB -0.204 40.634 40.800 0.063 0.000 1.306 110 D HN 0.177 nan 8.370 nan 0.000 0.494 111 I N -2.108 118.541 120.570 0.131 0.000 2.834 111 I HA 0.574 4.744 4.170 0.000 0.000 0.305 111 I C 0.036 176.321 176.117 0.279 0.000 1.008 111 I CA -0.445 60.887 61.300 0.053 0.000 1.273 111 I CB 1.392 39.268 38.000 -0.208 0.000 1.432 111 I HN -0.171 nan 8.210 nan 0.000 0.557 112 H N 0.945 120.000 119.070 -0.025 0.000 2.312 112 H HA 0.235 4.791 4.556 0.000 0.000 0.215 112 H C 0.311 175.763 175.328 0.207 0.000 0.870 112 H CA -0.009 56.138 56.048 0.166 0.000 0.982 112 H CB -0.080 29.742 29.762 0.100 0.000 1.330 112 H HN 0.615 nan 8.280 nan 0.000 0.399 113 N N 1.745 120.563 118.700 0.196 0.000 2.225 113 N HA -0.105 4.635 4.740 0.000 0.000 0.257 113 N C 1.428 177.079 175.510 0.234 0.000 1.252 113 N CA 0.384 53.529 53.050 0.157 0.000 0.833 113 N CB 0.996 39.532 38.487 0.082 0.000 1.068 113 N HN 0.017 nan 8.380 nan 0.000 0.468 114 V N 3.660 123.708 119.914 0.224 0.000 2.255 114 V HA -0.263 3.857 4.120 0.000 0.000 0.247 114 V C 2.394 178.605 176.094 0.195 0.000 1.051 114 V CA 1.607 64.052 62.300 0.242 0.000 1.018 114 V CB -0.475 31.450 31.823 0.169 0.000 0.641 114 V HN 0.667 nan 8.190 nan 0.000 0.445 115 Q N -0.295 119.577 119.800 0.121 0.000 2.197 115 Q HA -0.238 4.103 4.340 0.000 0.000 0.207 115 Q C 2.019 178.062 176.000 0.071 0.000 0.984 115 Q CA 1.790 57.643 55.803 0.083 0.000 0.869 115 Q CB -0.597 28.174 28.738 0.055 0.000 0.906 115 Q HN 0.677 nan 8.270 nan 0.000 0.426 116 D N -0.378 120.049 120.400 0.043 0.000 2.084 116 D HA -0.138 4.502 4.640 0.000 0.000 0.194 116 D C 1.880 178.170 176.300 -0.017 0.000 0.990 116 D CA 1.001 54.977 54.000 -0.040 0.000 0.826 116 D CB -0.384 40.330 40.800 -0.143 0.000 0.971 116 D HN 0.385 nan 8.370 nan 0.000 0.453 117 H N -0.047 119.097 119.070 0.123 0.000 2.352 117 H HA -0.076 4.480 4.556 0.000 0.000 0.299 117 H C 2.223 177.657 175.328 0.177 0.000 1.097 117 H CA 0.630 56.802 56.048 0.206 0.000 1.311 117 H CB -0.219 29.663 29.762 0.200 0.000 1.377 117 H HN 0.093 nan 8.280 nan 0.000 0.504 118 L N 1.211 122.571 121.223 0.229 0.000 2.017 118 L HA -0.165 4.175 4.340 0.000 0.000 0.208 118 L C 2.462 179.406 176.870 0.123 0.000 1.073 118 L CA 1.614 56.536 54.840 0.138 0.000 0.745 118 L CB -0.481 41.630 42.059 0.087 0.000 0.894 118 L HN 0.104 nan 8.230 nan 0.000 0.432 119 K N -0.885 119.576 120.400 0.103 0.000 2.026 119 K HA -0.166 4.154 4.320 0.000 0.000 0.208 119 K C 2.029 178.690 176.600 0.102 0.000 1.048 119 K CA 1.249 57.584 56.287 0.080 0.000 0.929 119 K CB -0.155 32.372 32.500 0.045 0.000 0.713 119 K HN 0.239 nan 8.250 nan 0.000 0.439 120 E N 1.014 121.284 120.200 0.116 0.000 2.051 120 E HA -0.176 4.174 4.350 0.000 0.000 0.192 120 E C 2.174 178.954 176.600 0.300 0.000 0.991 120 E CA 1.101 57.587 56.400 0.143 0.000 0.799 120 E CB -0.254 29.457 29.700 0.018 0.000 0.748 120 E HN 0.296 nan 8.360 nan 0.000 0.449 121 L N 0.586 122.022 121.223 0.356 0.000 2.017 121 L HA -0.173 4.167 4.340 0.000 0.000 0.208 121 L C 2.643 179.681 176.870 0.279 0.000 1.073 121 L CA 1.153 56.198 54.840 0.342 0.000 0.745 121 L CB -0.665 41.515 42.059 0.203 0.000 0.894 121 L HN 0.064 nan 8.230 nan 0.000 0.432 122 A N 0.208 123.123 122.820 0.158 0.000 1.903 122 A HA -0.307 4.013 4.320 0.000 0.000 0.219 122 A C 1.917 179.597 177.584 0.160 0.000 1.191 122 A CA 2.421 54.533 52.037 0.125 0.000 0.638 122 A CB -0.711 18.343 19.000 0.091 0.000 0.823 122 A HN 0.409 nan 8.150 nan 0.000 0.451 123 D N -0.554 119.934 120.400 0.146 0.000 2.078 123 D HA -0.147 4.493 4.640 0.000 0.000 0.193 123 D C 2.276 178.653 176.300 0.128 0.000 0.990 123 D CA 1.462 55.532 54.000 0.117 0.000 0.827 123 D CB -0.427 40.429 40.800 0.092 0.000 0.975 123 D HN 0.428 nan 8.370 nan 0.000 0.451 124 R N 0.044 120.643 120.500 0.165 0.000 2.091 124 R HA -0.172 4.168 4.340 0.000 0.000 0.238 124 R C 2.422 178.755 176.300 0.056 0.000 1.136 124 R CA 0.885 57.053 56.100 0.113 0.000 0.959 124 R CB -1.150 29.239 30.300 0.148 0.000 0.856 124 R HN 0.358 nan 8.270 nan 0.000 0.437 125 Y N 1.476 121.777 120.300 0.002 0.000 2.181 125 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 125 Y C 2.771 178.640 175.900 -0.053 0.000 1.146 125 Y CA 1.387 59.459 58.100 -0.045 0.000 1.164 125 Y CB -0.654 37.793 38.460 -0.021 0.000 0.982 125 Y HN 0.150 nan 8.280 nan 0.000 0.515 126 A N -0.130 122.773 122.820 0.139 0.000 1.908 126 A HA -0.217 4.103 4.320 0.000 0.000 0.218 126 A C 2.143 179.738 177.584 0.018 0.000 1.181 126 A CA 2.012 54.090 52.037 0.068 0.000 0.627 126 A CB -1.049 17.994 19.000 0.072 0.000 0.818 126 A HN 0.374 nan 8.150 nan 0.000 0.445 127 I N -0.379 120.198 120.570 0.012 0.000 2.127 127 I HA -0.219 3.951 4.170 0.000 0.000 0.241 127 I C 2.487 178.578 176.117 -0.044 0.000 1.075 127 I CA 1.406 62.700 61.300 -0.010 0.000 1.334 127 I CB -0.544 37.453 38.000 -0.005 0.000 1.040 127 I HN 0.152 nan 8.210 nan 0.000 0.405 128 V N 0.580 120.432 119.914 -0.103 0.000 2.295 128 V HA -0.285 3.835 4.120 0.000 0.000 0.246 128 V C 2.637 178.644 176.094 -0.144 0.000 1.049 128 V CA 1.803 64.000 62.300 -0.172 0.000 1.024 128 V CB -1.441 30.146 31.823 -0.392 0.000 0.648 128 V HN 0.505 nan 8.190 nan 0.000 0.447 129 A N 0.824 123.566 122.820 -0.131 0.000 1.865 129 A HA -0.258 4.062 4.320 0.000 0.000 0.217 129 A C 2.091 179.642 177.584 -0.055 0.000 1.191 129 A CA 2.249 54.228 52.037 -0.096 0.000 0.623 129 A CB -0.774 18.194 19.000 -0.053 0.000 0.826 129 A HN 0.596 nan 8.150 nan 0.000 0.444 130 N N 0.154 118.834 118.700 -0.033 0.000 2.120 130 N HA -0.154 4.586 4.740 0.000 0.000 0.188 130 N C 1.504 177.004 175.510 -0.017 0.000 1.024 130 N CA 1.551 54.589 53.050 -0.021 0.000 0.852 130 N CB -0.503 37.978 38.487 -0.010 0.000 1.003 130 N HN 0.609 nan 8.380 nan 0.000 0.424 131 D N 0.926 121.317 120.400 -0.014 0.000 2.084 131 D HA -0.095 4.545 4.640 0.000 0.000 0.194 131 D C 1.930 178.236 176.300 0.009 0.000 0.990 131 D CA 0.572 54.572 54.000 -0.001 0.000 0.826 131 D CB -0.360 40.443 40.800 0.005 0.000 0.971 131 D HN -0.007 nan 8.370 nan 0.000 0.453 132 V N 0.673 120.601 119.914 0.024 0.000 2.490 132 V HA -0.182 3.938 4.120 0.000 0.000 0.250 132 V C 2.638 178.732 176.094 0.000 0.000 1.061 132 V CA 2.245 64.573 62.300 0.045 0.000 1.064 132 V CB -0.477 31.424 31.823 0.129 0.000 0.670 132 V HN 0.178 nan 8.190 nan 0.000 0.461 133 R N -0.283 120.206 120.500 -0.018 0.000 2.120 133 R HA -0.161 4.179 4.340 0.000 0.000 0.234 133 R C 2.339 178.624 176.300 -0.025 0.000 1.123 133 R CA 1.857 57.938 56.100 -0.032 0.000 0.975 133 R CB -0.176 30.100 30.300 -0.040 0.000 0.866 133 R HN 0.507 nan 8.270 nan 0.000 0.446 134 K N -0.334 120.056 120.400 -0.017 0.000 2.031 134 K HA 0.018 4.338 4.320 0.000 0.000 0.205 134 K C 2.089 178.680 176.600 -0.014 0.000 1.049 134 K CA 1.043 57.321 56.287 -0.015 0.000 0.939 134 K CB -0.108 32.386 32.500 -0.010 0.000 0.717 134 K HN 0.187 nan 8.250 nan 0.000 0.438 135 A N 1.772 124.586 122.820 -0.010 0.000 1.997 135 A HA -0.203 4.117 4.320 0.000 0.000 0.221 135 A C 2.061 179.633 177.584 -0.020 0.000 1.172 135 A CA 1.415 53.445 52.037 -0.012 0.000 0.645 135 A CB -0.848 18.147 19.000 -0.007 0.000 0.813 135 A HN 0.227 nan 8.150 nan 0.000 0.454 136 I N -0.528 120.028 120.570 -0.024 0.000 2.194 136 I HA -0.271 3.899 4.170 0.000 0.000 0.246 136 I C 2.651 178.752 176.117 -0.025 0.000 1.093 136 I CA 1.311 62.593 61.300 -0.029 0.000 1.355 136 I CB -0.681 37.299 38.000 -0.034 0.000 1.046 136 I HN 0.413 nan 8.210 nan 0.000 0.413 137 G N 1.108 109.895 108.800 -0.022 0.000 2.394 137 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 137 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 137 G C 1.382 176.272 174.900 -0.017 0.000 1.176 137 G CA 0.665 45.754 45.100 -0.019 0.000 0.786 137 G HN 0.632 nan 8.290 nan 0.000 0.533 138 E N 0.579 120.770 120.200 -0.016 0.000 2.516 138 E HA 0.341 4.691 4.350 0.000 0.000 0.199 138 E C 0.928 177.518 176.600 -0.016 0.000 1.069 138 E CA 0.176 56.568 56.400 -0.014 0.000 0.876 138 E CB 0.004 29.697 29.700 -0.011 0.000 0.843 138 E HN 0.270 nan 8.360 nan 0.000 0.530 139 A N 1.423 124.231 122.820 -0.019 0.000 2.279 139 A HA 0.257 4.577 4.320 0.000 0.000 0.306 139 A C 0.350 177.922 177.584 -0.020 0.000 1.300 139 A CA -0.700 51.324 52.037 -0.022 0.000 0.925 139 A CB 0.810 19.794 19.000 -0.027 0.000 1.152 139 A HN -0.014 nan 8.150 nan 0.000 0.544 140 K N 1.076 121.465 120.400 -0.019 0.000 2.186 140 K HA 0.002 4.323 4.320 0.000 0.000 0.202 140 K C 0.343 176.932 176.600 -0.018 0.000 1.052 140 K CA 0.807 57.083 56.287 -0.017 0.000 0.965 140 K CB 0.019 32.511 32.500 -0.014 0.000 0.746 140 K HN 0.783 nan 8.250 nan 0.000 0.457 141 D N 1.171 121.558 120.400 -0.021 0.000 2.358 141 D HA -0.030 4.610 4.640 0.000 0.000 0.258 141 D C 0.300 176.586 176.300 -0.023 0.000 1.223 141 D CA 0.143 54.130 54.000 -0.022 0.000 0.886 141 D CB 0.560 41.344 40.800 -0.025 0.000 1.120 141 D HN 0.004 nan 8.370 nan 0.000 0.482 142 D N 3.385 123.772 120.400 -0.021 0.000 2.126 142 D HA -0.211 4.429 4.640 0.000 0.000 0.190 142 D C 1.045 177.331 176.300 -0.023 0.000 1.001 142 D CA 1.247 55.235 54.000 -0.021 0.000 0.841 142 D CB 0.087 40.876 40.800 -0.019 0.000 0.949 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.056 120.441 120.400 -0.024 0.000 2.116 143 D HA -0.115 4.525 4.640 0.000 0.000 0.193 143 D C 2.094 178.376 176.300 -0.030 0.000 0.998 143 D CA 1.368 55.353 54.000 -0.026 0.000 0.836 143 D CB -0.680 40.103 40.800 -0.027 0.000 0.951 143 D HN 0.179 nan 8.370 nan 0.000 0.449 144 T N 0.516 115.050 114.554 -0.033 0.000 2.833 144 T HA -0.094 4.256 4.350 0.000 0.000 0.269 144 T C 1.950 176.626 174.700 -0.041 0.000 1.054 144 T CA 1.338 63.414 62.100 -0.040 0.000 1.135 144 T CB -0.241 68.603 68.868 -0.040 0.000 0.869 144 T HN 0.213 nan 8.240 nan 0.000 0.466 145 A N 1.622 124.421 122.820 -0.034 0.000 1.873 145 A HA -0.136 4.184 4.320 0.000 0.000 0.215 145 A C 2.086 179.649 177.584 -0.035 0.000 1.186 145 A CA 2.031 54.048 52.037 -0.034 0.000 0.616 145 A CB -0.891 18.092 19.000 -0.028 0.000 0.823 145 A HN 0.522 nan 8.150 nan 0.000 0.442 146 D N -0.212 120.170 120.400 -0.030 0.000 2.123 146 D HA -0.150 4.490 4.640 0.000 0.000 0.196 146 D C 1.733 178.017 176.300 -0.027 0.000 0.992 146 D CA 1.532 55.516 54.000 -0.026 0.000 0.833 146 D CB -0.216 40.571 40.800 -0.021 0.000 0.954 146 D HN 0.479 nan 8.370 nan 0.000 0.455 147 I N 0.022 120.574 120.570 -0.030 0.000 2.208 147 I HA -0.272 3.898 4.170 0.000 0.000 0.245 147 I C 2.248 178.335 176.117 -0.049 0.000 1.097 147 I CA 0.819 62.102 61.300 -0.029 0.000 1.363 147 I CB -0.237 37.736 38.000 -0.045 0.000 1.051 147 I HN 0.180 nan 8.210 nan 0.000 0.413 148 L N -0.233 120.951 121.223 -0.066 0.000 2.093 148 L HA -0.164 4.176 4.340 0.000 0.000 0.208 148 L C 2.591 179.413 176.870 -0.080 0.000 1.085 148 L CA 1.319 56.110 54.840 -0.081 0.000 0.755 148 L CB -0.928 41.092 42.059 -0.064 0.000 0.904 148 L HN 0.235 nan 8.230 nan 0.000 0.435 149 T N 0.087 114.604 114.554 -0.063 0.000 2.746 149 T HA -0.185 4.165 4.350 0.000 0.000 0.267 149 T C 2.066 176.716 174.700 -0.082 0.000 1.039 149 T CA 1.377 63.439 62.100 -0.065 0.000 1.142 149 T CB -0.265 68.575 68.868 -0.046 0.000 0.866 149 T HN 0.443 nan 8.240 nan 0.000 0.444 150 A N 1.488 124.272 122.820 -0.059 0.000 1.902 150 A HA 0.152 4.472 4.320 0.000 0.000 0.217 150 A C 2.655 180.129 177.584 -0.184 0.000 1.181 150 A CA 1.868 53.886 52.037 -0.031 0.000 0.623 150 A CB -1.135 17.908 19.000 0.071 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 A N -0.840 121.784 122.820 -0.327 0.000 1.873 151 A HA -0.091 4.229 4.320 0.000 0.000 0.215 151 A C 2.502 179.837 177.584 -0.416 0.000 1.186 151 A CA 2.183 53.771 52.037 -0.748 0.000 0.616 151 A CB -1.036 17.732 19.000 -0.387 0.000 0.823 151 A HN 0.601 nan 8.150 nan 0.000 0.442 152 S N -0.689 114.883 115.700 -0.214 0.000 2.359 152 S HA -0.243 4.227 4.470 0.000 0.000 0.224 152 S C 2.194 176.662 174.600 -0.221 0.000 1.035 152 S CA 1.796 59.896 58.200 -0.167 0.000 1.018 152 S CB -0.375 62.763 63.200 -0.104 0.000 0.876 152 S HN 0.556 nan 8.310 nan 0.000 0.448 153 R N 0.658 121.037 120.500 -0.201 0.000 2.119 153 R HA -0.124 4.216 4.340 0.000 0.000 0.246 153 R C 1.871 177.998 176.300 -0.288 0.000 1.146 153 R CA 2.198 58.185 56.100 -0.188 0.000 0.962 153 R CB -0.415 29.810 30.300 -0.126 0.000 0.863 153 R HN 0.415 nan 8.270 nan 0.000 0.442 154 D N -0.485 119.668 120.400 -0.413 0.000 2.103 154 D HA -0.111 4.529 4.640 0.000 0.000 0.199 154 D C 1.797 177.377 176.300 -1.200 0.000 0.978 154 D CA 0.716 54.258 54.000 -0.763 0.000 0.829 154 D CB -0.100 40.328 40.800 -0.620 0.000 0.981 154 D HN 0.102 nan 8.370 nan 0.000 0.464 155 L N 1.218 121.979 121.223 -0.770 0.000 2.043 155 L HA -0.192 4.148 4.340 0.000 0.000 0.212 155 L C 1.710 178.394 176.870 -0.308 0.000 1.075 155 L CA 1.700 56.233 54.840 -0.512 0.000 0.752 155 L CB -0.950 40.922 42.059 -0.312 0.000 0.891 155 L HN 0.040 nan 8.230 nan 0.000 0.432 156 D N -0.572 119.673 120.400 -0.258 0.000 2.144 156 D HA -0.189 4.451 4.640 0.000 0.000 0.200 156 D C 2.196 178.455 176.300 -0.068 0.000 0.978 156 D CA 0.964 54.888 54.000 -0.126 0.000 0.833 156 D CB 0.053 40.781 40.800 -0.121 0.000 0.961 156 D HN 0.270 nan 8.370 nan 0.000 0.470 157 K N -0.072 120.224 120.400 -0.174 0.000 2.057 157 K HA -0.085 4.235 4.320 0.000 0.000 0.206 157 K C 2.171 178.735 176.600 -0.060 0.000 1.050 157 K CA 0.767 57.025 56.287 -0.049 0.000 0.935 157 K CB -0.192 32.209 32.500 -0.165 0.000 0.715 157 K HN 0.163 nan 8.250 nan 0.000 0.439 158 F N 0.722 120.431 119.950 -0.402 0.000 2.075 158 F HA -0.246 4.281 4.527 0.000 0.000 0.297 158 F C 2.365 177.917 175.800 -0.414 0.000 1.113 158 F CA -0.009 57.525 58.000 -0.778 0.000 1.218 158 F CB -0.328 38.050 39.000 -1.036 0.000 0.984 158 F HN 0.096 nan 8.300 nan 0.000 0.472 159 L N 0.597 121.831 121.223 0.018 0.000 2.013 159 L HA -0.268 4.072 4.340 0.000 0.000 0.212 159 L C 2.181 179.145 176.870 0.157 0.000 1.073 159 L CA 1.923 56.803 54.840 0.066 0.000 0.753 159 L CB -1.269 40.854 42.059 0.107 0.000 0.890 159 L HN 0.380 nan 8.230 nan 0.000 0.432 160 W N -0.288 121.024 121.300 0.020 0.000 2.318 160 W HA -0.285 4.375 4.660 0.000 0.000 0.313 160 W C 2.264 178.940 176.519 0.261 0.000 1.221 160 W CA 1.755 59.159 57.345 0.099 0.000 1.266 160 W CB -0.907 28.590 29.460 0.061 0.000 1.150 160 W HN 0.195 nan 8.180 nan 0.000 0.496 161 F N 0.592 120.402 119.950 -0.235 0.000 2.134 161 F HA -0.174 4.353 4.527 0.000 0.000 0.299 161 F C 2.419 178.123 175.800 -0.160 0.000 1.097 161 F CA 1.416 59.200 58.000 -0.360 0.000 1.264 161 F CB -1.379 37.582 39.000 -0.065 0.000 1.001 161 F HN -0.108 nan 8.300 nan 0.000 0.479 162 I N -0.257 120.388 120.570 0.125 0.000 2.127 162 I HA -0.305 3.865 4.170 0.000 0.000 0.241 162 I C 2.318 178.450 176.117 0.026 0.000 1.075 162 I CA 1.538 62.861 61.300 0.038 0.000 1.334 162 I CB -0.632 37.328 38.000 -0.067 0.000 1.040 162 I HN 0.144 nan 8.210 nan 0.000 0.405 163 E N 0.740 120.975 120.200 0.059 0.000 2.058 163 E HA -0.198 4.152 4.350 0.000 0.000 0.194 163 E C 2.257 178.890 176.600 0.056 0.000 0.997 163 E CA 1.721 58.168 56.400 0.079 0.000 0.801 163 E CB -0.121 29.663 29.700 0.140 0.000 0.746 163 E HN 0.364 nan 8.360 nan 0.000 0.450 164 S N 0.967 116.681 115.700 0.024 0.000 2.465 164 S HA -0.088 4.382 4.470 0.000 0.000 0.241 164 S C 1.402 175.965 174.600 -0.061 0.000 1.000 164 S CA 0.573 58.761 58.200 -0.020 0.000 0.964 164 S CB -0.130 62.976 63.200 -0.158 0.000 0.763 164 S HN 0.254 nan 8.310 nan 0.000 0.512 165 N N 0.696 119.355 118.700 -0.069 0.000 2.392 165 N HA 0.179 4.920 4.740 0.000 0.000 0.177 165 N C 0.157 175.655 175.510 -0.020 0.000 1.066 165 N CA 0.220 53.229 53.050 -0.068 0.000 0.895 165 N CB 0.180 38.614 38.487 -0.089 0.000 0.988 165 N HN 0.396 nan 8.380 nan 0.000 0.457 166 I N 3.115 123.688 120.570 0.005 0.000 2.505 166 I HA -0.030 4.140 4.170 0.000 0.000 0.287 166 I C 1.004 177.134 176.117 0.022 0.000 1.104 166 I CA -0.145 61.169 61.300 0.023 0.000 1.387 166 I CB 0.405 38.427 38.000 0.037 0.000 1.404 166 I HN 0.108 nan 8.210 nan 0.000 0.528 167 E N 0.000 120.211 120.200 0.019 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.411 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