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 1dps_1_B DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 0.018 0.000 0.813 14 L CB 0.000 42.068 42.059 0.014 0.000 0.961 15 L N 2.026 123.266 121.223 0.028 0.000 2.436 15 L HA 0.280 4.620 4.340 0.001 0.000 0.265 15 L C -0.314 176.598 176.870 0.070 0.000 1.168 15 L CA -0.215 54.655 54.840 0.049 0.000 0.815 15 L CB 0.411 42.485 42.059 0.026 0.000 1.109 15 L HN 0.452 nan 8.230 nan 0.000 0.462 16 Y N 1.417 121.714 120.300 -0.004 0.000 2.346 16 Y HA 0.323 4.873 4.550 0.001 0.000 0.330 16 Y C 0.167 176.064 175.900 -0.005 0.000 1.178 16 Y CA 0.114 58.212 58.100 -0.004 0.000 1.331 16 Y CB 1.124 39.581 38.460 -0.004 0.000 1.253 16 Y HN 0.537 nan 8.280 nan 0.000 0.529 17 T N 5.598 119.521 114.554 -1.052 0.000 2.932 17 T HA 0.330 4.680 4.350 0.001 0.000 0.318 17 T C 0.339 174.461 174.700 -0.964 0.000 1.265 17 T CA -0.790 60.782 62.100 -0.881 0.000 1.036 17 T CB 1.203 69.860 68.868 -0.352 0.000 1.209 17 T HN 0.825 nan 8.240 nan 0.000 0.484 18 R N 1.547 121.688 120.500 -0.597 0.000 2.280 18 R HA 0.080 4.420 4.340 0.001 0.000 0.207 18 R C 0.968 177.170 176.300 -0.164 0.000 1.043 18 R CA 0.084 56.022 56.100 -0.270 0.000 1.006 18 R CB -0.055 30.185 30.300 -0.100 0.000 0.885 18 R HN 0.461 nan 8.270 nan 0.000 0.467 19 N N 2.543 121.136 118.700 -0.180 0.000 2.411 19 N HA -0.105 4.636 4.740 0.001 0.000 0.265 19 N C -0.230 175.225 175.510 -0.091 0.000 1.266 19 N CA 0.431 53.415 53.050 -0.110 0.000 0.889 19 N CB 0.790 39.213 38.487 -0.106 0.000 1.069 19 N HN 0.158 nan 8.380 nan 0.000 0.476 20 D N 2.844 123.212 120.400 -0.054 0.000 2.370 20 D HA 0.000 4.641 4.640 0.001 0.000 0.230 20 D C 0.189 176.474 176.300 -0.025 0.000 1.143 20 D CA -0.313 53.668 54.000 -0.032 0.000 0.834 20 D CB -0.290 40.502 40.800 -0.014 0.000 0.944 20 D HN 0.087 nan 8.370 nan 0.000 0.504 21 V N 1.765 121.659 119.914 -0.032 0.000 2.788 21 V HA 0.011 4.132 4.120 0.001 0.000 0.307 21 V C 1.243 177.326 176.094 -0.019 0.000 1.069 21 V CA -0.141 62.144 62.300 -0.025 0.000 1.173 21 V CB 0.678 32.483 31.823 -0.030 0.000 0.925 21 V HN 0.488 nan 8.190 nan 0.000 0.492 22 S N 2.859 118.552 115.700 -0.012 0.000 2.563 22 S HA -0.006 4.465 4.470 0.001 0.000 0.284 22 S C 0.797 175.394 174.600 -0.005 0.000 1.331 22 S CA -0.218 57.979 58.200 -0.006 0.000 1.047 22 S CB 0.550 63.747 63.200 -0.004 0.000 0.859 22 S HN 0.727 nan 8.310 nan 0.000 0.514 23 D N 1.708 122.109 120.400 0.002 0.000 2.149 23 D HA -0.095 4.545 4.640 0.001 0.000 0.198 23 D C 2.082 178.381 176.300 -0.001 0.000 0.990 23 D CA 1.704 55.706 54.000 0.003 0.000 0.839 23 D CB -0.520 40.286 40.800 0.011 0.000 0.948 23 D HN 0.625 nan 8.370 nan 0.000 0.460 24 S N -0.152 115.547 115.700 -0.002 0.000 2.356 24 S HA -0.210 4.260 4.470 0.001 0.000 0.223 24 S C 1.890 176.485 174.600 -0.007 0.000 1.032 24 S CA 1.591 59.789 58.200 -0.003 0.000 1.005 24 S CB -0.116 63.083 63.200 -0.003 0.000 0.867 24 S HN 0.259 nan 8.310 nan 0.000 0.449 25 E N 0.198 120.392 120.200 -0.010 0.000 2.107 25 E HA -0.076 4.274 4.350 0.001 0.000 0.191 25 E C 2.117 178.707 176.600 -0.017 0.000 0.982 25 E CA 0.881 57.273 56.400 -0.014 0.000 0.809 25 E CB -0.009 29.682 29.700 -0.015 0.000 0.756 25 E HN 0.491 nan 8.360 nan 0.000 0.459 26 K N 0.303 120.693 120.400 -0.016 0.000 2.026 26 K HA -0.134 4.186 4.320 0.001 0.000 0.208 26 K C 2.168 178.758 176.600 -0.017 0.000 1.048 26 K CA 1.129 57.404 56.287 -0.020 0.000 0.929 26 K CB 0.035 32.523 32.500 -0.020 0.000 0.713 26 K HN -0.065 nan 8.250 nan 0.000 0.439 27 K N 0.553 120.946 120.400 -0.012 0.000 2.026 27 K HA -0.097 4.223 4.320 0.001 0.000 0.208 27 K C 2.158 178.751 176.600 -0.011 0.000 1.048 27 K CA 1.465 57.746 56.287 -0.009 0.000 0.929 27 K CB -0.429 32.068 32.500 -0.005 0.000 0.713 27 K HN 0.157 nan 8.250 nan 0.000 0.439 28 A N 0.755 123.568 122.820 -0.012 0.000 1.902 28 A HA -0.132 4.189 4.320 0.001 0.000 0.217 28 A C 2.333 179.906 177.584 -0.018 0.000 1.181 28 A CA 2.204 54.232 52.037 -0.014 0.000 0.623 28 A CB -0.886 18.106 19.000 -0.013 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.443 29 T N -0.429 114.112 114.554 -0.022 0.000 2.777 29 T HA -0.091 4.260 4.350 0.001 0.000 0.266 29 T C 1.874 176.556 174.700 -0.030 0.000 1.040 29 T CA 1.469 63.552 62.100 -0.028 0.000 1.141 29 T CB -0.383 68.467 68.868 -0.031 0.000 0.868 29 T HN 0.145 nan 8.240 nan 0.000 0.444 30 V N 1.914 121.812 119.914 -0.026 0.000 2.343 30 V HA -0.141 3.979 4.120 0.001 0.000 0.247 30 V C 2.672 178.752 176.094 -0.022 0.000 1.051 30 V CA 1.524 63.808 62.300 -0.025 0.000 1.036 30 V CB -0.531 31.280 31.823 -0.020 0.000 0.654 30 V HN 0.413 nan 8.190 nan 0.000 0.451 31 E N 0.087 120.276 120.200 -0.017 0.000 2.051 31 E HA -0.229 4.122 4.350 0.001 0.000 0.192 31 E C 2.132 178.722 176.600 -0.016 0.000 0.991 31 E CA 1.335 57.728 56.400 -0.013 0.000 0.799 31 E CB -0.669 29.025 29.700 -0.009 0.000 0.748 31 E HN 0.585 nan 8.360 nan 0.000 0.449 32 L N 0.397 121.607 121.223 -0.021 0.000 2.017 32 L HA -0.165 4.176 4.340 0.001 0.000 0.208 32 L C 2.406 179.254 176.870 -0.037 0.000 1.073 32 L CA 1.154 55.979 54.840 -0.026 0.000 0.745 32 L CB -0.209 41.833 42.059 -0.029 0.000 0.894 32 L HN 0.083 nan 8.230 nan 0.000 0.432 33 L N 0.048 121.243 121.223 -0.047 0.000 2.046 33 L HA -0.218 4.122 4.340 0.001 0.000 0.208 33 L C 2.349 179.185 176.870 -0.057 0.000 1.077 33 L CA 1.082 55.882 54.840 -0.068 0.000 0.747 33 L CB -0.768 41.249 42.059 -0.069 0.000 0.896 33 L HN 0.371 nan 8.230 nan 0.000 0.432 34 N N -0.139 118.541 118.700 -0.033 0.000 2.244 34 N HA -0.132 4.609 4.740 0.001 0.000 0.183 34 N C 1.920 177.428 175.510 -0.005 0.000 1.016 34 N CA 0.902 53.941 53.050 -0.018 0.000 0.866 34 N CB -0.113 38.368 38.487 -0.010 0.000 0.980 34 N HN 0.276 nan 8.380 nan 0.000 0.430 35 R N 0.588 121.086 120.500 -0.003 0.000 2.075 35 R HA -0.025 4.316 4.340 0.001 0.000 0.232 35 R C 1.831 178.152 176.300 0.034 0.000 1.126 35 R CA 0.937 57.046 56.100 0.014 0.000 0.963 35 R CB -0.001 30.305 30.300 0.010 0.000 0.858 35 R HN 0.299 nan 8.270 nan 0.000 0.435 36 Q N 0.113 119.918 119.800 0.008 0.000 2.079 36 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 36 Q C 2.281 178.313 176.000 0.054 0.000 0.974 36 Q CA 1.050 56.867 55.803 0.024 0.000 0.840 36 Q CB -0.412 28.238 28.738 -0.147 0.000 0.898 36 Q HN 0.167 nan 8.270 nan 0.000 0.430 37 V N 1.320 121.222 119.914 -0.020 0.000 2.332 37 V HA -0.252 3.868 4.120 0.001 0.000 0.248 37 V C 2.340 178.486 176.094 0.088 0.000 1.055 37 V CA 1.424 63.731 62.300 0.012 0.000 1.038 37 V CB -0.529 31.283 31.823 -0.018 0.000 0.651 37 V HN 0.256 nan 8.190 nan 0.000 0.450 38 I N 0.432 121.043 120.570 0.068 0.000 2.163 38 I HA -0.337 3.834 4.170 0.001 0.000 0.243 38 I C 2.799 178.966 176.117 0.084 0.000 1.085 38 I CA 2.214 63.553 61.300 0.065 0.000 1.347 38 I CB -0.439 37.587 38.000 0.044 0.000 1.044 38 I HN 0.505 nan 8.210 nan 0.000 0.408 39 Q N 0.092 119.960 119.800 0.113 0.000 2.172 39 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 39 Q C 2.115 178.142 176.000 0.046 0.000 0.964 39 Q CA 1.400 57.247 55.803 0.074 0.000 0.855 39 Q CB -0.471 28.301 28.738 0.056 0.000 0.918 39 Q HN 0.319 nan 8.270 nan 0.000 0.444 40 F N 1.474 121.392 119.950 -0.052 0.000 2.146 40 F HA -0.014 4.514 4.527 0.002 0.000 0.298 40 F C 2.107 177.879 175.800 -0.046 0.000 1.096 40 F CA 0.742 58.707 58.000 -0.058 0.000 1.275 40 F CB -0.170 38.811 39.000 -0.031 0.000 1.008 40 F HN 0.001 nan 8.300 nan 0.000 0.480 41 I N -0.337 120.323 120.570 0.151 0.000 2.179 41 I HA -0.298 3.872 4.170 0.001 0.000 0.242 41 I C 2.219 178.346 176.117 0.017 0.000 1.088 41 I CA 1.684 63.027 61.300 0.071 0.000 1.357 41 I CB -0.418 37.619 38.000 0.062 0.000 1.051 41 I HN 0.037 nan 8.210 nan 0.000 0.409 42 D N 0.821 121.227 120.400 0.010 0.000 2.117 42 D HA -0.197 4.443 4.640 0.001 0.000 0.197 42 D C 2.010 178.274 176.300 -0.060 0.000 0.987 42 D CA 1.120 55.114 54.000 -0.011 0.000 0.829 42 D CB -0.045 40.757 40.800 0.004 0.000 0.961 42 D HN 0.115 nan 8.370 nan 0.000 0.460 43 L N 0.337 121.487 121.223 -0.122 0.000 2.131 43 L HA -0.113 4.228 4.340 0.001 0.000 0.210 43 L C 2.324 179.089 176.870 -0.176 0.000 1.092 43 L CA 1.967 56.680 54.840 -0.212 0.000 0.759 43 L CB -0.787 41.009 42.059 -0.438 0.000 0.903 43 L HN 0.136 nan 8.230 nan 0.000 0.435 44 S N -1.296 114.328 115.700 -0.127 0.000 2.383 44 S HA -0.155 4.316 4.470 0.001 0.000 0.227 44 S C 2.014 176.537 174.600 -0.130 0.000 1.026 44 S CA 1.232 59.373 58.200 -0.099 0.000 0.981 44 S CB -0.800 62.377 63.200 -0.039 0.000 0.818 44 S HN 0.482 nan 8.310 nan 0.000 0.472 45 L N 0.528 121.691 121.223 -0.099 0.000 2.056 45 L HA 0.047 4.387 4.340 0.001 0.000 0.207 45 L C 2.621 179.387 176.870 -0.174 0.000 1.078 45 L CA 1.237 56.017 54.840 -0.101 0.000 0.749 45 L CB -0.563 41.482 42.059 -0.024 0.000 0.901 45 L HN 0.309 nan 8.230 nan 0.000 0.433 46 I N -0.507 119.960 120.570 -0.172 0.000 2.286 46 I HA -0.259 3.912 4.170 0.001 0.000 0.248 46 I C 2.484 178.380 176.117 -0.369 0.000 1.115 46 I CA 1.305 62.427 61.300 -0.296 0.000 1.392 46 I CB -0.397 37.485 38.000 -0.196 0.000 1.065 46 I HN 0.246 nan 8.210 nan 0.000 0.418 47 T N 0.557 114.976 114.554 -0.224 0.000 2.684 47 T HA -0.169 4.181 4.350 0.001 0.000 0.267 47 T C 1.996 176.453 174.700 -0.404 0.000 1.036 47 T CA 1.154 63.139 62.100 -0.192 0.000 1.148 47 T CB -0.078 68.749 68.868 -0.068 0.000 0.863 47 T HN 0.191 nan 8.240 nan 0.000 0.436 48 K N 0.755 120.815 120.400 -0.566 0.000 2.062 48 K HA -0.028 4.293 4.320 0.001 0.000 0.205 48 K C 2.476 178.478 176.600 -0.997 0.000 1.051 48 K CA 0.980 56.656 56.287 -1.018 0.000 0.941 48 K CB -0.363 31.393 32.500 -1.239 0.000 0.719 48 K HN 0.277 nan 8.250 nan 0.000 0.440 49 Q N 1.051 120.517 119.800 -0.556 0.000 2.077 49 Q HA -0.153 4.188 4.340 0.001 0.000 0.206 49 Q C 1.790 177.725 176.000 -0.107 0.000 0.989 49 Q CA 2.279 57.997 55.803 -0.141 0.000 0.853 49 Q CB -0.314 28.340 28.738 -0.140 0.000 0.907 49 Q HN 0.272 nan 8.270 nan 0.000 0.418 50 A N -0.567 122.064 122.820 -0.316 0.000 1.872 50 A HA -0.183 4.138 4.320 0.001 0.000 0.214 50 A C 2.008 179.399 177.584 -0.321 0.000 1.187 50 A CA 1.686 53.519 52.037 -0.341 0.000 0.614 50 A CB -1.188 17.706 19.000 -0.176 0.000 0.826 50 A HN 0.806 nan 8.150 nan 0.000 0.442 51 H N -2.718 116.141 119.070 -0.351 0.000 2.387 51 H HA -0.189 4.368 4.556 0.001 0.000 0.299 51 H C 1.753 177.145 175.328 0.107 0.000 1.090 51 H CA 1.785 57.693 56.048 -0.234 0.000 1.332 51 H CB -0.204 29.273 29.762 -0.474 0.000 1.386 51 H HN 0.572 nan 8.280 nan 0.000 0.516 52 W N 1.035 122.395 121.300 0.100 0.000 2.418 52 W HA 0.019 4.679 4.660 -0.000 0.000 0.292 52 W C 1.033 177.602 176.519 0.084 0.000 1.213 52 W CA 0.525 57.920 57.345 0.083 0.000 1.283 52 W CB -0.391 29.143 29.460 0.123 0.000 1.119 52 W HN 0.381 nan 8.180 nan 0.000 0.542 53 N N 0.186 119.064 118.700 0.297 0.000 2.251 53 N HA 0.067 4.807 4.740 0.001 0.000 0.217 53 N C 0.316 175.997 175.510 0.284 0.000 1.124 53 N CA 0.201 53.423 53.050 0.287 0.000 0.843 53 N CB 0.056 38.745 38.487 0.337 0.000 1.024 53 N HN 0.205 nan 8.380 nan 0.000 0.501 54 M N 0.179 119.876 119.600 0.161 0.000 2.528 54 M HA 0.574 5.055 4.480 0.001 0.000 0.318 54 M C -0.351 176.099 176.300 0.250 0.000 1.195 54 M CA -0.678 54.769 55.300 0.244 0.000 1.000 54 M CB 1.974 34.658 32.600 0.141 0.000 1.615 54 M HN -0.115 nan 8.290 nan 0.000 0.469 55 R N 0.637 121.265 120.500 0.213 0.000 2.692 55 R HA 0.936 5.277 4.340 0.001 0.000 0.269 55 R C -0.622 175.729 176.300 0.085 0.000 1.030 55 R CA -0.573 55.534 56.100 0.012 0.000 0.882 55 R CB 1.174 31.397 30.300 -0.128 0.000 1.250 55 R HN 1.278 nan 8.270 nan 0.000 0.465 56 G N 0.249 109.071 108.800 0.036 0.000 2.331 56 G HA2 0.328 4.289 3.960 0.001 0.000 0.479 56 G HA3 0.328 4.289 3.960 0.001 0.000 0.479 56 G C -0.905 174.045 174.900 0.084 0.000 1.262 56 G CA -0.476 44.656 45.100 0.053 0.000 1.029 56 G HN 1.001 nan 8.290 nan 0.000 0.487 57 A N -0.182 122.674 122.820 0.060 0.000 2.565 57 A HA 0.456 4.776 4.320 0.001 0.000 0.237 57 A C 1.361 178.983 177.584 0.064 0.000 1.053 57 A CA 1.837 53.904 52.037 0.051 0.000 0.755 57 A CB -0.257 18.761 19.000 0.029 0.000 0.980 57 A HN 2.589 nan 8.150 nan 0.000 0.506 58 N N 0.016 118.745 118.700 0.048 0.000 2.741 58 N HA -0.243 4.498 4.740 0.001 0.000 0.250 58 N C 0.062 175.589 175.510 0.028 0.000 1.115 58 N CA 1.469 54.528 53.050 0.015 0.000 0.724 58 N CB -1.839 36.635 38.487 -0.022 0.000 1.090 58 N HN 0.815 nan 8.380 nan 0.000 0.558 59 F N 0.697 120.623 119.950 -0.040 0.000 2.046 59 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 59 F C 2.102 177.872 175.800 -0.049 0.000 1.123 59 F CA 2.009 59.981 58.000 -0.048 0.000 1.199 59 F CB -0.711 38.246 39.000 -0.071 0.000 0.972 59 F HN 0.199 nan 8.300 nan 0.000 0.474 60 I N 1.033 121.424 120.570 -0.297 0.000 2.163 60 I HA -0.200 3.971 4.170 0.001 0.000 0.243 60 I C 2.423 178.346 176.117 -0.324 0.000 1.085 60 I CA 1.827 62.869 61.300 -0.431 0.000 1.347 60 I CB -1.266 36.695 38.000 -0.064 0.000 1.044 60 I HN 0.257 nan 8.210 nan 0.000 0.408 61 A N -0.594 122.097 122.820 -0.214 0.000 1.902 61 A HA -0.130 4.191 4.320 0.001 0.000 0.217 61 A C 2.377 179.809 177.584 -0.253 0.000 1.181 61 A CA 2.049 53.965 52.037 -0.201 0.000 0.623 61 A CB -1.192 17.708 19.000 -0.167 0.000 0.818 61 A HN 0.321 nan 8.150 nan 0.000 0.443 62 V N -0.520 119.239 119.914 -0.257 0.000 2.358 62 V HA -0.262 3.859 4.120 0.001 0.000 0.246 62 V C 2.449 178.368 176.094 -0.292 0.000 1.047 62 V CA 2.445 64.586 62.300 -0.265 0.000 1.035 62 V CB -1.026 30.690 31.823 -0.178 0.000 0.658 62 V HN 0.852 nan 8.190 nan 0.000 0.452 63 H N 0.801 119.571 119.070 -0.501 0.000 2.290 63 H HA -0.198 4.358 4.556 0.001 0.000 0.298 63 H C 2.287 177.484 175.328 -0.218 0.000 1.087 63 H CA 2.431 58.192 56.048 -0.479 0.000 1.291 63 H CB -0.018 29.131 29.762 -1.021 0.000 1.369 63 H HN 0.518 nan 8.280 nan 0.000 0.492 64 E N -0.234 119.840 120.200 -0.210 0.000 2.106 64 E HA -0.186 4.164 4.350 0.001 0.000 0.192 64 E C 2.360 178.772 176.600 -0.312 0.000 0.984 64 E CA 1.026 57.300 56.400 -0.210 0.000 0.806 64 E CB -0.126 29.493 29.700 -0.134 0.000 0.750 64 E HN 0.565 nan 8.360 nan 0.000 0.458 65 M N 0.779 120.144 119.600 -0.392 0.000 2.117 65 M HA -0.183 4.297 4.480 0.001 0.000 0.262 65 M C 2.015 177.741 176.300 -0.957 0.000 1.065 65 M CA 1.476 56.423 55.300 -0.590 0.000 1.114 65 M CB 0.020 32.263 32.600 -0.596 0.000 1.361 65 M HN 0.107 nan 8.290 nan 0.000 0.408 66 L N 0.062 120.809 121.223 -0.793 0.000 2.141 66 L HA -0.218 4.122 4.340 0.001 0.000 0.209 66 L C 2.051 178.566 176.870 -0.593 0.000 1.094 66 L CA 1.512 55.904 54.840 -0.747 0.000 0.763 66 L CB -0.832 40.952 42.059 -0.457 0.000 0.908 66 L HN 0.387 nan 8.230 nan 0.000 0.437 67 D N 0.082 120.138 120.400 -0.573 0.000 2.144 67 D HA -0.154 4.487 4.640 0.001 0.000 0.199 67 D C 2.171 178.284 176.300 -0.312 0.000 0.984 67 D CA 1.368 55.055 54.000 -0.522 0.000 0.834 67 D CB -0.023 40.525 40.800 -0.420 0.000 0.955 67 D HN 0.200 nan 8.370 nan 0.000 0.465 68 G N -0.691 107.935 108.800 -0.289 0.000 2.422 68 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 68 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 68 G C 1.297 176.163 174.900 -0.057 0.000 1.146 68 G CA 0.468 45.481 45.100 -0.144 0.000 0.769 68 G HN 0.212 nan 8.290 nan 0.000 0.547 69 F N 1.096 120.805 119.950 -0.401 0.000 2.134 69 F HA 0.027 4.554 4.527 0.000 0.000 0.299 69 F C 2.654 178.335 175.800 -0.199 0.000 1.097 69 F CA 0.811 58.480 58.000 -0.552 0.000 1.264 69 F CB -0.889 37.784 39.000 -0.546 0.000 1.001 69 F HN 0.077 nan 8.300 nan 0.000 0.479 70 R N 0.670 121.164 120.500 -0.011 0.000 2.103 70 R HA -0.162 4.178 4.340 0.001 0.000 0.242 70 R C 1.994 178.293 176.300 -0.000 0.000 1.142 70 R CA 2.095 58.166 56.100 -0.049 0.000 0.960 70 R CB -0.974 29.211 30.300 -0.192 0.000 0.858 70 R HN 0.229 nan 8.270 nan 0.000 0.439 71 T N 0.931 115.478 114.554 -0.011 0.000 2.684 71 T HA -0.128 4.222 4.350 0.001 0.000 0.267 71 T C 1.840 176.575 174.700 0.060 0.000 1.036 71 T CA 1.786 63.894 62.100 0.012 0.000 1.148 71 T CB -0.368 68.499 68.868 -0.001 0.000 0.863 71 T HN 0.465 nan 8.240 nan 0.000 0.436 72 A N 1.102 124.001 122.820 0.132 0.000 1.902 72 A HA 0.014 4.335 4.320 0.001 0.000 0.217 72 A C 2.325 180.061 177.584 0.252 0.000 1.181 72 A CA 1.202 53.363 52.037 0.207 0.000 0.623 72 A CB -0.840 18.453 19.000 0.488 0.000 0.818 72 A HN 0.478 nan 8.150 nan 0.000 0.443 73 L N 0.111 121.518 121.223 0.306 0.000 2.046 73 L HA -0.183 4.157 4.340 0.001 0.000 0.208 73 L C 2.627 179.659 176.870 0.271 0.000 1.077 73 L CA 1.697 56.742 54.840 0.342 0.000 0.747 73 L CB -0.717 41.441 42.059 0.166 0.000 0.896 73 L HN 0.665 nan 8.230 nan 0.000 0.432 74 I N -2.998 117.654 120.570 0.136 0.000 2.493 74 I HA -0.187 3.983 4.170 0.001 0.000 0.254 74 I C 1.699 177.845 176.117 0.048 0.000 1.160 74 I CA 1.316 62.668 61.300 0.087 0.000 1.445 74 I CB -0.538 37.487 38.000 0.041 0.000 1.086 74 I HN 0.169 nan 8.210 nan 0.000 0.433 75 D N 0.962 121.365 120.400 0.005 0.000 2.123 75 D HA -0.148 4.492 4.640 0.001 0.000 0.200 75 D C 2.206 178.440 176.300 -0.109 0.000 0.976 75 D CA 1.311 55.264 54.000 -0.080 0.000 0.831 75 D CB -0.397 40.315 40.800 -0.148 0.000 0.974 75 D HN 0.475 nan 8.370 nan 0.000 0.469 76 H N 0.633 119.731 119.070 0.048 0.000 2.321 76 H HA -0.081 4.475 4.556 0.001 0.000 0.300 76 H C 2.393 177.633 175.328 -0.147 0.000 1.087 76 H CA 1.104 57.130 56.048 -0.036 0.000 1.319 76 H CB -0.428 29.349 29.762 0.026 0.000 1.379 76 H HN 0.191 nan 8.280 nan 0.000 0.501 77 L N 0.268 121.509 121.223 0.031 0.000 2.131 77 L HA -0.056 4.285 4.340 0.001 0.000 0.210 77 L C 1.660 178.502 176.870 -0.047 0.000 1.092 77 L CA 1.831 56.630 54.840 -0.069 0.000 0.759 77 L CB -0.474 41.627 42.059 0.070 0.000 0.903 77 L HN -0.146 nan 8.230 nan 0.000 0.435 78 D N 0.267 120.656 120.400 -0.017 0.000 2.117 78 D HA -0.142 4.498 4.640 0.001 0.000 0.197 78 D C 2.190 178.467 176.300 -0.039 0.000 0.987 78 D CA 1.914 55.900 54.000 -0.023 0.000 0.829 78 D CB -0.357 40.433 40.800 -0.017 0.000 0.961 78 D HN 0.439 nan 8.370 nan 0.000 0.460 79 T N 0.508 115.035 114.554 -0.045 0.000 2.746 79 T HA -0.132 4.218 4.350 0.001 0.000 0.267 79 T C 2.100 176.763 174.700 -0.061 0.000 1.039 79 T CA 1.003 63.075 62.100 -0.046 0.000 1.142 79 T CB -0.143 68.706 68.868 -0.033 0.000 0.866 79 T HN 0.149 nan 8.240 nan 0.000 0.444 80 M N 0.731 120.275 119.600 -0.094 0.000 2.132 80 M HA 0.003 4.483 4.480 0.001 0.000 0.263 80 M C 2.791 179.041 176.300 -0.083 0.000 1.065 80 M CA 1.445 56.675 55.300 -0.117 0.000 1.122 80 M CB -0.382 32.096 32.600 -0.203 0.000 1.365 80 M HN 0.301 nan 8.290 nan 0.000 0.411 81 A N 0.251 123.030 122.820 -0.067 0.000 1.902 81 A HA -0.180 4.141 4.320 0.001 0.000 0.217 81 A C 1.918 179.479 177.584 -0.038 0.000 1.181 81 A CA 1.747 53.758 52.037 -0.045 0.000 0.623 81 A CB -0.685 18.297 19.000 -0.030 0.000 0.818 81 A HN 0.517 nan 8.150 nan 0.000 0.443 82 E N -0.990 119.187 120.200 -0.038 0.000 2.110 82 E HA -0.221 4.129 4.350 0.001 0.000 0.193 82 E C 2.282 178.860 176.600 -0.038 0.000 0.988 82 E CA 1.247 57.627 56.400 -0.034 0.000 0.804 82 E CB -0.112 29.569 29.700 -0.031 0.000 0.745 82 E HN 0.465 nan 8.360 nan 0.000 0.458 83 R N 1.161 121.634 120.500 -0.044 0.000 2.081 83 R HA -0.095 4.246 4.340 0.001 0.000 0.235 83 R C 2.008 178.282 176.300 -0.044 0.000 1.131 83 R CA 1.635 57.708 56.100 -0.045 0.000 0.960 83 R CB -0.689 29.580 30.300 -0.052 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N 0.148 122.942 122.820 -0.044 0.000 1.883 84 A HA -0.159 4.162 4.320 0.001 0.000 0.217 84 A C 2.272 179.836 177.584 -0.033 0.000 1.186 84 A CA 2.191 54.205 52.037 -0.038 0.000 0.624 84 A CB -1.085 17.893 19.000 -0.036 0.000 0.822 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 V N -2.549 117.346 119.914 -0.031 0.000 2.667 85 V HA -0.240 3.880 4.120 0.001 0.000 0.252 85 V C 2.071 178.143 176.094 -0.036 0.000 1.065 85 V CA 2.100 64.383 62.300 -0.028 0.000 1.083 85 V CB -1.207 30.603 31.823 -0.022 0.000 0.692 85 V HN 0.591 nan 8.190 nan 0.000 0.468 86 Q N 0.429 120.205 119.800 -0.040 0.000 2.170 86 Q HA 0.038 4.378 4.340 0.001 0.000 0.203 86 Q C 2.066 178.032 176.000 -0.057 0.000 0.976 86 Q CA 1.759 57.533 55.803 -0.048 0.000 0.858 86 Q CB -0.279 28.432 28.738 -0.045 0.000 0.907 86 Q HN 0.622 nan 8.270 nan 0.000 0.433 87 L N -0.949 120.244 121.223 -0.050 0.000 2.599 87 L HA 0.130 4.470 4.340 0.001 0.000 0.230 87 L C 1.026 177.867 176.870 -0.047 0.000 1.141 87 L CA 0.442 55.252 54.840 -0.050 0.000 0.877 87 L CB -0.034 42.001 42.059 -0.040 0.000 1.009 87 L HN 0.459 nan 8.230 nan 0.000 0.447 88 G N -0.428 108.345 108.800 -0.046 0.000 2.176 88 G HA2 -0.205 3.756 3.960 0.001 0.000 0.232 88 G HA3 -0.205 3.756 3.960 0.001 0.000 0.232 88 G C 0.498 175.387 174.900 -0.018 0.000 0.986 88 G CA -0.203 44.876 45.100 -0.034 0.000 0.643 88 G HN 0.503 nan 8.290 nan 0.000 0.522 89 G N -1.198 107.590 108.800 -0.019 0.000 0.000 89 G HA2 0.640 4.601 3.960 0.001 0.000 0.000 89 G HA3 0.640 4.601 3.960 0.001 0.000 0.000 89 G C -0.286 174.608 174.900 -0.011 0.000 0.000 89 G CA -0.014 45.078 45.100 -0.013 0.000 0.000 89 G HN 0.921 nan 8.290 nan 0.000 0.000 90 V N 0.752 120.662 119.914 -0.007 0.000 2.347 90 V HA 0.564 4.685 4.120 0.001 0.000 0.280 90 V C 0.684 176.774 176.094 -0.007 0.000 1.021 90 V CA -0.802 61.495 62.300 -0.005 0.000 0.847 90 V CB 0.851 32.673 31.823 -0.000 0.000 0.990 90 V HN 0.991 nan 8.190 nan 0.000 0.444 91 A N 6.611 129.426 122.820 -0.009 0.000 2.409 91 A HA 0.677 4.997 4.320 0.001 0.000 0.262 91 A C -0.408 177.174 177.584 -0.003 0.000 1.113 91 A CA -0.135 51.896 52.037 -0.010 0.000 0.790 91 A CB 0.012 19.005 19.000 -0.013 0.000 1.046 91 A HN 0.821 nan 8.150 nan 0.000 0.496 92 L N 2.951 124.173 121.223 -0.001 0.000 2.298 92 L HA 0.606 4.947 4.340 0.001 0.000 0.284 92 L C 0.934 177.811 176.870 0.011 0.000 1.013 92 L CA -0.075 54.769 54.840 0.006 0.000 0.824 92 L CB 1.893 43.956 42.059 0.007 0.000 1.221 92 L HN 0.871 nan 8.230 nan 0.000 0.418 93 G N 0.654 109.462 108.800 0.014 0.000 4.908 93 G HA2 0.116 4.077 3.960 0.001 0.000 0.267 93 G HA3 0.116 4.077 3.960 0.001 0.000 0.267 93 G C 0.192 175.106 174.900 0.023 0.000 0.958 93 G CA -0.027 45.085 45.100 0.020 0.000 0.743 93 G HN 0.506 nan 8.290 nan 0.000 0.410 94 T N -2.855 111.712 114.554 0.021 0.000 2.899 94 T HA 0.374 4.725 4.350 0.001 0.000 0.284 94 T C 1.584 176.300 174.700 0.026 0.000 1.004 94 T CA 0.418 62.532 62.100 0.022 0.000 1.043 94 T CB 1.649 70.529 68.868 0.019 0.000 1.013 94 T HN -0.137 nan 8.240 nan 0.000 0.518 95 T N 1.578 116.148 114.554 0.028 0.000 2.720 95 T HA -0.165 4.186 4.350 0.001 0.000 0.268 95 T C 2.047 176.765 174.700 0.029 0.000 1.037 95 T CA 1.847 63.965 62.100 0.031 0.000 1.144 95 T CB -0.389 68.499 68.868 0.033 0.000 0.864 95 T HN 0.664 nan 8.240 nan 0.000 0.444 96 Q N 0.430 120.245 119.800 0.025 0.000 2.084 96 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 96 Q C 2.522 178.535 176.000 0.022 0.000 0.978 96 Q CA 0.976 56.793 55.803 0.023 0.000 0.844 96 Q CB -0.705 28.045 28.738 0.020 0.000 0.898 96 Q HN 0.362 nan 8.270 nan 0.000 0.426 97 V N 0.351 120.278 119.914 0.021 0.000 2.307 97 V HA -0.231 3.890 4.120 0.001 0.000 0.245 97 V C 2.040 178.148 176.094 0.024 0.000 1.045 97 V CA 1.575 63.887 62.300 0.020 0.000 1.024 97 V CB -0.517 31.317 31.823 0.019 0.000 0.651 97 V HN 0.330 nan 8.190 nan 0.000 0.449 98 I N 0.637 121.223 120.570 0.027 0.000 2.179 98 I HA -0.281 3.889 4.170 0.001 0.000 0.242 98 I C 2.552 178.687 176.117 0.031 0.000 1.088 98 I CA 2.046 63.364 61.300 0.030 0.000 1.357 98 I CB -0.615 37.405 38.000 0.033 0.000 1.051 98 I HN 0.431 nan 8.210 nan 0.000 0.409 99 N N 0.295 119.014 118.700 0.031 0.000 2.166 99 N HA -0.226 4.514 4.740 0.001 0.000 0.186 99 N C 1.991 177.518 175.510 0.028 0.000 1.019 99 N CA 1.802 54.872 53.050 0.032 0.000 0.856 99 N CB 0.063 38.570 38.487 0.033 0.000 0.993 99 N HN 0.277 nan 8.380 nan 0.000 0.426 100 S N 0.009 115.724 115.700 0.025 0.000 2.406 100 S HA 0.022 4.493 4.470 0.001 0.000 0.228 100 S C 1.500 176.113 174.600 0.021 0.000 1.020 100 S CA 0.869 59.083 58.200 0.022 0.000 0.965 100 S CB 0.091 63.303 63.200 0.019 0.000 0.798 100 S HN 0.352 nan 8.310 nan 0.000 0.488 101 K N 0.530 120.943 120.400 0.022 0.000 2.373 101 K HA 0.169 4.490 4.320 0.001 0.000 0.200 101 K C 0.481 177.096 176.600 0.024 0.000 1.054 101 K CA -0.029 56.271 56.287 0.022 0.000 1.065 101 K CB 0.510 33.022 32.500 0.020 0.000 0.886 101 K HN 0.223 nan 8.250 nan 0.000 0.546 102 T N 2.925 117.495 114.554 0.027 0.000 2.934 102 T HA 0.036 4.386 4.350 0.001 0.000 0.306 102 T C -1.500 173.216 174.700 0.026 0.000 1.042 102 T CA -1.200 60.917 62.100 0.028 0.000 1.145 102 T CB 0.684 69.570 68.868 0.031 0.000 0.982 102 T HN 0.054 nan 8.240 nan 0.000 0.544 103 P HA 0.184 nan 4.420 nan 0.000 0.251 103 P C -0.002 177.312 177.300 0.024 0.000 1.223 103 P CA 0.169 63.281 63.100 0.021 0.000 0.796 103 P CB 0.238 31.948 31.700 0.018 0.000 1.068 104 L N 0.778 122.017 121.223 0.027 0.000 2.292 104 L HA 0.329 4.669 4.340 0.001 0.000 0.284 104 L C 0.901 177.803 176.870 0.053 0.000 1.065 104 L CA -0.895 53.969 54.840 0.040 0.000 0.806 104 L CB 0.950 43.033 42.059 0.040 0.000 1.175 104 L HN -0.140 nan 8.230 nan 0.000 0.431 105 K N 2.190 122.624 120.400 0.056 0.000 2.401 105 K HA 0.047 4.368 4.320 0.001 0.000 0.278 105 K C 0.291 176.937 176.600 0.077 0.000 1.018 105 K CA -0.198 56.120 56.287 0.051 0.000 0.981 105 K CB 0.854 33.373 32.500 0.032 0.000 0.933 105 K HN 0.578 nan 8.250 nan 0.000 0.477 106 S N 3.423 119.163 115.700 0.067 0.000 2.702 106 S HA -0.156 4.314 4.470 0.001 0.000 0.314 106 S C -0.628 174.040 174.600 0.113 0.000 1.244 106 S CA -0.109 58.146 58.200 0.092 0.000 1.058 106 S CB -0.133 63.104 63.200 0.062 0.000 0.783 106 S HN 0.458 nan 8.310 nan 0.000 0.503 107 Y N 7.365 127.691 120.300 0.043 0.000 2.442 107 Y HA 0.307 4.858 4.550 0.002 0.000 0.330 107 Y C -1.603 174.323 175.900 0.043 0.000 1.129 107 Y CA -1.816 56.315 58.100 0.051 0.000 1.365 107 Y CB 0.529 39.032 38.460 0.073 0.000 1.233 107 Y HN 0.528 nan 8.280 nan 0.000 0.529 108 P HA -0.006 nan 4.420 nan 0.000 0.267 108 P C -0.065 177.225 177.300 -0.017 0.000 1.209 108 P CA 0.431 63.407 63.100 -0.206 0.000 0.763 108 P CB 0.862 32.356 31.700 -0.344 0.000 0.816 109 L N 1.981 123.231 121.223 0.045 0.000 2.592 109 L HA 0.051 4.391 4.340 0.001 0.000 0.227 109 L C 1.072 177.963 176.870 0.036 0.000 1.127 109 L CA 0.501 55.403 54.840 0.104 0.000 0.884 109 L CB -0.381 41.745 42.059 0.111 0.000 1.065 109 L HN 0.372 nan 8.230 nan 0.000 0.457 110 D N 0.433 120.806 120.400 -0.045 0.000 2.501 110 D HA 0.122 4.762 4.640 0.001 0.000 0.224 110 D C 0.400 176.566 176.300 -0.224 0.000 1.202 110 D CA -0.257 53.696 54.000 -0.077 0.000 0.829 110 D CB -0.183 40.610 40.800 -0.012 0.000 1.023 110 D HN 0.343 nan 8.370 nan 0.000 0.499 111 I N -2.805 117.548 120.570 -0.363 0.000 2.577 111 I HA 0.491 4.661 4.170 0.001 0.000 0.305 111 I C 0.260 175.989 176.117 -0.646 0.000 0.986 111 I CA -0.749 60.288 61.300 -0.437 0.000 1.189 111 I CB 1.717 39.442 38.000 -0.459 0.000 1.355 111 I HN -0.235 nan 8.210 nan 0.000 0.476 112 H N 2.086 121.181 119.070 0.043 0.000 2.998 112 H HA 0.182 4.737 4.556 -0.001 0.000 0.223 112 H C 0.039 175.503 175.328 0.227 0.000 0.906 112 H CA -0.223 55.956 56.048 0.218 0.000 1.014 112 H CB 0.138 29.977 29.762 0.127 0.000 1.389 112 H HN 0.703 nan 8.280 nan 0.000 0.467 113 N N 1.700 120.519 118.700 0.198 0.000 2.357 113 N HA -0.058 4.682 4.740 0.001 0.000 0.257 113 N C 1.457 177.094 175.510 0.212 0.000 1.250 113 N CA 0.017 53.163 53.050 0.160 0.000 0.862 113 N CB 1.185 39.719 38.487 0.079 0.000 1.066 113 N HN -0.151 nan 8.380 nan 0.000 0.468 114 V N 2.573 122.612 119.914 0.208 0.000 2.324 114 V HA -0.296 3.825 4.120 0.001 0.000 0.250 114 V C 2.182 178.367 176.094 0.152 0.000 1.060 114 V CA 1.650 64.074 62.300 0.207 0.000 1.042 114 V CB -0.568 31.346 31.823 0.153 0.000 0.650 114 V HN 0.762 nan 8.190 nan 0.000 0.450 115 Q N -0.618 119.239 119.800 0.095 0.000 2.124 115 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 115 Q C 2.035 178.065 176.000 0.050 0.000 0.977 115 Q CA 1.528 57.367 55.803 0.060 0.000 0.850 115 Q CB -0.505 28.256 28.738 0.038 0.000 0.901 115 Q HN 0.652 nan 8.270 nan 0.000 0.429 116 D N -0.305 120.112 120.400 0.028 0.000 2.117 116 D HA -0.113 4.527 4.640 0.001 0.000 0.198 116 D C 1.858 178.133 176.300 -0.040 0.000 0.982 116 D CA 1.062 55.035 54.000 -0.046 0.000 0.828 116 D CB -0.269 40.456 40.800 -0.126 0.000 0.967 116 D HN 0.433 nan 8.370 nan 0.000 0.464 117 H N 0.033 119.150 119.070 0.078 0.000 2.353 117 H HA 0.030 4.587 4.556 0.002 0.000 0.300 117 H C 2.231 177.634 175.328 0.124 0.000 1.090 117 H CA 0.729 56.866 56.048 0.149 0.000 1.327 117 H CB -0.046 29.817 29.762 0.169 0.000 1.383 117 H HN 0.034 nan 8.280 nan 0.000 0.508 118 L N 0.360 121.694 121.223 0.185 0.000 2.079 118 L HA -0.214 4.127 4.340 0.001 0.000 0.210 118 L C 2.150 179.071 176.870 0.085 0.000 1.081 118 L CA 1.446 56.346 54.840 0.100 0.000 0.752 118 L CB -0.229 41.862 42.059 0.054 0.000 0.896 118 L HN 0.244 nan 8.230 nan 0.000 0.433 119 K N -0.590 119.852 120.400 0.070 0.000 2.057 119 K HA -0.128 4.192 4.320 0.001 0.000 0.206 119 K C 2.105 178.745 176.600 0.067 0.000 1.050 119 K CA 0.910 57.228 56.287 0.051 0.000 0.935 119 K CB -0.022 32.491 32.500 0.022 0.000 0.715 119 K HN 0.181 nan 8.250 nan 0.000 0.439 120 E N 1.007 121.249 120.200 0.071 0.000 2.072 120 E HA -0.142 4.209 4.350 0.001 0.000 0.191 120 E C 2.110 178.858 176.600 0.248 0.000 0.985 120 E CA 0.966 57.418 56.400 0.087 0.000 0.801 120 E CB -0.130 29.527 29.700 -0.071 0.000 0.750 120 E HN 0.302 nan 8.360 nan 0.000 0.452 121 L N 0.443 121.841 121.223 0.291 0.000 2.056 121 L HA -0.126 4.214 4.340 0.001 0.000 0.207 121 L C 2.554 179.553 176.870 0.216 0.000 1.078 121 L CA 1.054 56.062 54.840 0.279 0.000 0.749 121 L CB -0.509 41.632 42.059 0.137 0.000 0.901 121 L HN 0.058 nan 8.230 nan 0.000 0.433 122 A N -0.059 122.836 122.820 0.124 0.000 1.940 122 A HA -0.246 4.074 4.320 0.001 0.000 0.219 122 A C 1.877 179.547 177.584 0.143 0.000 1.176 122 A CA 2.088 54.192 52.037 0.111 0.000 0.631 122 A CB -0.517 18.528 19.000 0.076 0.000 0.814 122 A HN 0.367 nan 8.150 nan 0.000 0.446 123 D N -0.597 119.880 120.400 0.127 0.000 2.117 123 D HA -0.100 4.540 4.640 0.001 0.000 0.198 123 D C 2.222 178.596 176.300 0.124 0.000 0.982 123 D CA 1.197 55.260 54.000 0.105 0.000 0.828 123 D CB -0.298 40.547 40.800 0.076 0.000 0.967 123 D HN 0.473 nan 8.370 nan 0.000 0.464 124 R N -0.740 119.865 120.500 0.175 0.000 2.075 124 R HA -0.047 4.294 4.340 0.001 0.000 0.226 124 R C 2.244 178.617 176.300 0.122 0.000 1.114 124 R CA 0.575 56.765 56.100 0.150 0.000 0.972 124 R CB -0.273 30.138 30.300 0.186 0.000 0.869 124 R HN 0.217 nan 8.270 nan 0.000 0.437 125 Y N 0.716 121.028 120.300 0.020 0.000 2.224 125 Y HA -0.153 4.398 4.550 0.002 0.000 0.289 125 Y C 2.426 178.312 175.900 -0.025 0.000 1.146 125 Y CA 1.211 59.301 58.100 -0.016 0.000 1.182 125 Y CB -0.395 38.079 38.460 0.023 0.000 0.983 125 Y HN 0.113 nan 8.280 nan 0.000 0.524 126 A N -0.089 122.824 122.820 0.156 0.000 1.930 126 A HA -0.140 4.181 4.320 0.001 0.000 0.217 126 A C 2.163 179.768 177.584 0.035 0.000 1.175 126 A CA 1.507 53.594 52.037 0.083 0.000 0.627 126 A CB -0.754 18.294 19.000 0.081 0.000 0.815 126 A HN 0.332 nan 8.150 nan 0.000 0.443 127 I N 0.057 120.644 120.570 0.029 0.000 2.163 127 I HA -0.195 3.975 4.170 0.001 0.000 0.243 127 I C 2.518 178.622 176.117 -0.022 0.000 1.085 127 I CA 1.355 62.659 61.300 0.007 0.000 1.347 127 I CB -1.422 36.583 38.000 0.008 0.000 1.044 127 I HN 0.154 nan 8.210 nan 0.000 0.408 128 V N 1.319 121.190 119.914 -0.072 0.000 2.307 128 V HA -0.211 3.909 4.120 0.001 0.000 0.245 128 V C 2.847 178.883 176.094 -0.096 0.000 1.045 128 V CA 1.722 63.944 62.300 -0.131 0.000 1.024 128 V CB -1.197 30.422 31.823 -0.341 0.000 0.651 128 V HN 0.445 nan 8.190 nan 0.000 0.449 129 A N 0.609 123.373 122.820 -0.092 0.000 1.877 129 A HA -0.232 4.089 4.320 0.001 0.000 0.216 129 A C 2.069 179.634 177.584 -0.031 0.000 1.186 129 A CA 2.121 54.120 52.037 -0.063 0.000 0.620 129 A CB -0.699 18.278 19.000 -0.038 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 N N -0.052 118.639 118.700 -0.015 0.000 2.188 130 N HA -0.137 4.604 4.740 0.001 0.000 0.184 130 N C 1.436 176.942 175.510 -0.007 0.000 1.018 130 N CA 1.664 54.708 53.050 -0.009 0.000 0.858 130 N CB -0.455 38.032 38.487 0.001 0.000 0.989 130 N HN 0.696 nan 8.380 nan 0.000 0.426 131 D N 0.137 120.537 120.400 -0.002 0.000 2.103 131 D HA -0.058 4.582 4.640 0.001 0.000 0.199 131 D C 1.859 178.167 176.300 0.013 0.000 0.978 131 D CA 0.405 54.410 54.000 0.008 0.000 0.829 131 D CB 0.006 40.815 40.800 0.015 0.000 0.981 131 D HN -0.053 nan 8.370 nan 0.000 0.464 132 V N 0.212 120.143 119.914 0.030 0.000 2.515 132 V HA -0.121 4.000 4.120 0.001 0.000 0.250 132 V C 2.392 178.480 176.094 -0.010 0.000 1.058 132 V CA 1.667 63.987 62.300 0.034 0.000 1.064 132 V CB -0.443 31.449 31.823 0.115 0.000 0.675 132 V HN 0.176 nan 8.190 nan 0.000 0.461 133 R N -0.318 120.169 120.500 -0.021 0.000 2.081 133 R HA -0.167 4.173 4.340 0.001 0.000 0.235 133 R C 2.384 178.666 176.300 -0.029 0.000 1.131 133 R CA 1.895 57.974 56.100 -0.035 0.000 0.960 133 R CB -0.142 30.135 30.300 -0.039 0.000 0.856 133 R HN 0.480 nan 8.270 nan 0.000 0.436 134 K N -0.376 120.012 120.400 -0.020 0.000 2.097 134 K HA -0.033 4.287 4.320 0.001 0.000 0.205 134 K C 1.977 178.566 176.600 -0.019 0.000 1.050 134 K CA 1.185 57.461 56.287 -0.018 0.000 0.938 134 K CB -0.054 32.439 32.500 -0.011 0.000 0.718 134 K HN 0.168 nan 8.250 nan 0.000 0.442 135 A N 1.377 124.186 122.820 -0.018 0.000 1.972 135 A HA -0.159 4.162 4.320 0.001 0.000 0.219 135 A C 2.056 179.621 177.584 -0.032 0.000 1.169 135 A CA 1.237 53.261 52.037 -0.023 0.000 0.635 135 A CB -0.660 18.327 19.000 -0.021 0.000 0.810 135 A HN 0.189 nan 8.150 nan 0.000 0.446 136 I N -0.199 120.349 120.570 -0.037 0.000 2.118 136 I HA -0.272 3.899 4.170 0.001 0.000 0.241 136 I C 2.628 178.724 176.117 -0.035 0.000 1.070 136 I CA 1.423 62.698 61.300 -0.042 0.000 1.327 136 I CB -0.656 37.316 38.000 -0.047 0.000 1.034 136 I HN 0.393 nan 8.210 nan 0.000 0.405 137 G N -0.173 108.609 108.800 -0.030 0.000 2.509 137 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 137 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 137 G C 1.451 176.337 174.900 -0.023 0.000 1.124 137 G CA 0.432 45.517 45.100 -0.026 0.000 0.776 137 G HN 0.463 nan 8.290 nan 0.000 0.547 138 E N -0.123 120.063 120.200 -0.023 0.000 2.415 138 E HA 0.288 4.639 4.350 0.001 0.000 0.197 138 E C 1.266 177.852 176.600 -0.023 0.000 1.007 138 E CA -0.127 56.261 56.400 -0.020 0.000 0.890 138 E CB 0.435 30.124 29.700 -0.018 0.000 0.891 138 E HN 0.295 nan 8.360 nan 0.000 0.496 139 A N 1.985 124.788 122.820 -0.027 0.000 2.457 139 A HA 0.052 4.373 4.320 0.001 0.000 0.298 139 A C 0.898 178.466 177.584 -0.027 0.000 1.288 139 A CA -0.200 51.819 52.037 -0.030 0.000 0.956 139 A CB 0.186 19.163 19.000 -0.038 0.000 1.135 139 A HN -0.072 nan 8.150 nan 0.000 0.535 140 K N 1.551 121.936 120.400 -0.024 0.000 2.217 140 K HA -0.082 4.239 4.320 0.001 0.000 0.202 140 K C 0.198 176.784 176.600 -0.023 0.000 1.051 140 K CA 0.732 57.006 56.287 -0.022 0.000 0.952 140 K CB -0.273 32.216 32.500 -0.018 0.000 0.736 140 K HN 0.832 nan 8.250 nan 0.000 0.453 141 D N 1.809 122.193 120.400 -0.026 0.000 2.338 141 D HA -0.006 4.635 4.640 0.001 0.000 0.255 141 D C 0.409 176.692 176.300 -0.030 0.000 1.237 141 D CA -0.020 53.963 54.000 -0.028 0.000 0.883 141 D CB 0.689 41.471 40.800 -0.030 0.000 1.087 141 D HN -0.092 nan 8.370 nan 0.000 0.485 142 D N 3.110 123.494 120.400 -0.027 0.000 2.116 142 D HA -0.182 4.458 4.640 0.001 0.000 0.193 142 D C 1.096 177.378 176.300 -0.030 0.000 0.998 142 D CA 1.072 55.056 54.000 -0.027 0.000 0.836 142 D CB 0.045 40.831 40.800 -0.024 0.000 0.951 142 D HN 0.544 nan 8.370 nan 0.000 0.449 143 D N -0.173 120.208 120.400 -0.031 0.000 2.123 143 D HA -0.095 4.546 4.640 0.001 0.000 0.196 143 D C 2.024 178.301 176.300 -0.038 0.000 0.992 143 D CA 1.152 55.133 54.000 -0.032 0.000 0.833 143 D CB -0.506 40.275 40.800 -0.032 0.000 0.954 143 D HN 0.168 nan 8.370 nan 0.000 0.455 144 T N 0.471 115.000 114.554 -0.042 0.000 2.777 144 T HA -0.073 4.278 4.350 0.001 0.000 0.266 144 T C 1.990 176.657 174.700 -0.054 0.000 1.040 144 T CA 1.355 63.425 62.100 -0.051 0.000 1.141 144 T CB -0.250 68.588 68.868 -0.050 0.000 0.868 144 T HN 0.189 nan 8.240 nan 0.000 0.444 145 A N 1.452 124.244 122.820 -0.047 0.000 1.933 145 A HA -0.166 4.155 4.320 0.001 0.000 0.218 145 A C 2.054 179.608 177.584 -0.050 0.000 1.175 145 A CA 2.159 54.167 52.037 -0.047 0.000 0.628 145 A CB -0.795 18.181 19.000 -0.039 0.000 0.814 145 A HN 0.554 nan 8.150 nan 0.000 0.444 146 D N -0.320 120.054 120.400 -0.044 0.000 2.097 146 D HA -0.110 4.531 4.640 0.001 0.000 0.197 146 D C 1.728 178.002 176.300 -0.044 0.000 0.984 146 D CA 1.361 55.337 54.000 -0.040 0.000 0.826 146 D CB -0.204 40.577 40.800 -0.031 0.000 0.973 146 D HN 0.468 nan 8.370 nan 0.000 0.460 147 I N 0.125 120.666 120.570 -0.047 0.000 2.208 147 I HA -0.256 3.914 4.170 0.001 0.000 0.245 147 I C 2.249 178.315 176.117 -0.086 0.000 1.097 147 I CA 0.798 62.069 61.300 -0.048 0.000 1.363 147 I CB -0.213 37.751 38.000 -0.059 0.000 1.051 147 I HN 0.158 nan 8.210 nan 0.000 0.413 148 L N -0.242 120.920 121.223 -0.102 0.000 2.141 148 L HA -0.173 4.167 4.340 0.001 0.000 0.209 148 L C 2.543 179.340 176.870 -0.122 0.000 1.094 148 L CA 1.292 56.056 54.840 -0.128 0.000 0.763 148 L CB -0.937 41.062 42.059 -0.100 0.000 0.908 148 L HN 0.249 nan 8.230 nan 0.000 0.437 149 T N -0.056 114.441 114.554 -0.094 0.000 2.777 149 T HA -0.116 4.234 4.350 0.001 0.000 0.266 149 T C 2.068 176.702 174.700 -0.110 0.000 1.040 149 T CA 1.253 63.299 62.100 -0.090 0.000 1.141 149 T CB -0.169 68.660 68.868 -0.065 0.000 0.868 149 T HN 0.435 nan 8.240 nan 0.000 0.444 150 A N 1.430 124.194 122.820 -0.092 0.000 1.902 150 A HA 0.196 4.516 4.320 0.001 0.000 0.217 150 A C 2.623 180.055 177.584 -0.253 0.000 1.181 150 A CA 1.742 53.740 52.037 -0.065 0.000 0.623 150 A CB -1.035 18.000 19.000 0.058 0.000 0.818 150 A HN 0.497 nan 8.150 nan 0.000 0.443 151 A N -0.856 121.698 122.820 -0.444 0.000 1.898 151 A HA -0.080 4.240 4.320 0.001 0.000 0.216 151 A C 2.486 179.827 177.584 -0.405 0.000 1.181 151 A CA 2.101 53.651 52.037 -0.812 0.000 0.620 151 A CB -0.968 17.717 19.000 -0.525 0.000 0.819 151 A HN 0.564 nan 8.150 nan 0.000 0.442 152 S N -0.559 115.000 115.700 -0.234 0.000 2.368 152 S HA -0.199 4.272 4.470 0.001 0.000 0.225 152 S C 2.191 176.661 174.600 -0.217 0.000 1.030 152 S CA 1.514 59.612 58.200 -0.171 0.000 0.999 152 S CB -0.358 62.772 63.200 -0.117 0.000 0.844 152 S HN 0.602 nan 8.310 nan 0.000 0.459 153 R N 0.511 120.882 120.500 -0.214 0.000 2.091 153 R HA -0.078 4.262 4.340 0.001 0.000 0.238 153 R C 1.985 178.092 176.300 -0.322 0.000 1.136 153 R CA 1.724 57.697 56.100 -0.211 0.000 0.959 153 R CB -0.404 29.807 30.300 -0.149 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.437 154 D N 0.237 120.379 120.400 -0.431 0.000 2.123 154 D HA -0.092 4.548 4.640 0.001 0.000 0.200 154 D C 1.911 177.492 176.300 -1.198 0.000 0.976 154 D CA 0.731 54.237 54.000 -0.823 0.000 0.831 154 D CB -0.024 40.380 40.800 -0.661 0.000 0.974 154 D HN 0.031 nan 8.370 nan 0.000 0.469 155 L N 1.105 121.915 121.223 -0.689 0.000 2.083 155 L HA -0.168 4.172 4.340 0.001 0.000 0.209 155 L C 1.634 178.347 176.870 -0.262 0.000 1.083 155 L CA 1.603 56.177 54.840 -0.443 0.000 0.752 155 L CB -0.786 41.112 42.059 -0.269 0.000 0.899 155 L HN 0.005 nan 8.230 nan 0.000 0.433 156 D N -0.593 119.664 120.400 -0.240 0.000 2.149 156 D HA -0.168 4.473 4.640 0.001 0.000 0.201 156 D C 2.166 178.421 176.300 -0.074 0.000 0.972 156 D CA 0.818 54.747 54.000 -0.118 0.000 0.835 156 D CB 0.093 40.820 40.800 -0.122 0.000 0.966 156 D HN 0.237 nan 8.370 nan 0.000 0.476 157 K N -0.138 120.140 120.400 -0.203 0.000 2.057 157 K HA -0.125 4.196 4.320 0.001 0.000 0.206 157 K C 1.841 178.404 176.600 -0.061 0.000 1.050 157 K CA 0.860 57.086 56.287 -0.103 0.000 0.935 157 K CB -0.080 32.261 32.500 -0.264 0.000 0.715 157 K HN -0.031 nan 8.250 nan 0.000 0.439 158 F N 1.335 121.066 119.950 -0.366 0.000 2.134 158 F HA -0.155 4.372 4.527 0.001 0.000 0.299 158 F C 2.220 177.888 175.800 -0.219 0.000 1.097 158 F CA 0.478 58.080 58.000 -0.662 0.000 1.264 158 F CB -1.257 37.149 39.000 -0.990 0.000 1.001 158 F HN 0.076 nan 8.300 nan 0.000 0.479 159 L N -0.320 120.991 121.223 0.147 0.000 2.012 159 L HA -0.218 4.123 4.340 0.001 0.000 0.210 159 L C 2.280 179.276 176.870 0.210 0.000 1.073 159 L CA 1.813 56.749 54.840 0.159 0.000 0.748 159 L CB -1.310 40.844 42.059 0.159 0.000 0.891 159 L HN 0.313 nan 8.230 nan 0.000 0.431 160 W N -0.286 121.048 121.300 0.058 0.000 2.335 160 W HA -0.270 4.391 4.660 0.002 0.000 0.311 160 W C 2.262 178.944 176.519 0.271 0.000 1.213 160 W CA 1.677 59.089 57.345 0.111 0.000 1.274 160 W CB -0.789 28.703 29.460 0.053 0.000 1.148 160 W HN 0.175 nan 8.180 nan 0.000 0.498 161 F N 0.610 120.468 119.950 -0.153 0.000 2.161 161 F HA -0.190 4.337 4.527 0.001 0.000 0.300 161 F C 2.371 178.097 175.800 -0.123 0.000 1.089 161 F CA 1.309 59.145 58.000 -0.274 0.000 1.282 161 F CB -1.400 37.636 39.000 0.060 0.000 1.010 161 F HN -0.075 nan 8.300 nan 0.000 0.485 162 I N -0.273 120.408 120.570 0.186 0.000 2.142 162 I HA -0.280 3.890 4.170 0.001 0.000 0.240 162 I C 2.269 178.402 176.117 0.026 0.000 1.078 162 I CA 1.399 62.734 61.300 0.058 0.000 1.343 162 I CB -0.507 37.476 38.000 -0.028 0.000 1.046 162 I HN 0.114 nan 8.210 nan 0.000 0.405 163 E N 0.095 120.329 120.200 0.058 0.000 2.110 163 E HA -0.233 4.118 4.350 0.001 0.000 0.193 163 E C 2.274 178.891 176.600 0.029 0.000 0.988 163 E CA 1.501 57.938 56.400 0.062 0.000 0.804 163 E CB -0.190 29.579 29.700 0.115 0.000 0.745 163 E HN 0.540 nan 8.360 nan 0.000 0.458 164 C N 1.369 120.656 119.300 -0.023 0.000 2.422 164 C HA -0.031 4.429 4.460 0.001 0.000 0.286 164 C C 1.952 176.892 174.990 -0.085 0.000 1.412 164 C CA 0.245 59.219 59.018 -0.073 0.000 1.786 164 C CB -1.009 26.594 27.740 -0.229 0.000 1.835 164 C HN 0.396 nan 8.230 nan 0.000 0.533 165 N N 0.589 119.239 118.700 -0.083 0.000 2.412 165 N HA 0.197 4.937 4.740 0.001 0.000 0.184 165 N C 0.206 175.695 175.510 -0.035 0.000 1.101 165 N CA 0.383 53.385 53.050 -0.080 0.000 0.881 165 N CB 0.198 38.624 38.487 -0.102 0.000 0.969 165 N HN 0.515 nan 8.380 nan 0.000 0.459 166 I N 1.815 122.378 120.570 -0.012 0.000 2.416 166 I HA 0.038 4.208 4.170 0.001 0.000 0.288 166 I C 0.936 177.057 176.117 0.007 0.000 1.051 166 I CA -0.209 61.095 61.300 0.006 0.000 1.375 166 I CB 0.883 38.895 38.000 0.020 0.000 1.407 166 I HN -0.095 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.204 120.200 0.007 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.404 56.400 0.008 0.000 0.976 167 E CB 0.000 29.704 29.700 0.008 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440