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 1f33_1_K DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.005 0.000 1.109 12 T CA 0.000 62.102 62.100 0.003 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 1.068 119.772 118.700 0.006 0.000 2.430 13 N HA 0.595 5.335 4.740 0.000 0.000 0.290 13 N C -0.686 174.831 175.510 0.012 0.000 1.063 13 N CA -0.695 52.361 53.050 0.010 0.000 0.883 13 N CB 1.312 39.806 38.487 0.012 0.000 1.465 13 N HN 0.385 nan 8.380 nan 0.000 0.493 14 L N 2.573 123.805 121.223 0.014 0.000 2.397 14 L HA 0.373 4.713 4.340 0.000 0.000 0.271 14 L C -0.181 176.707 176.870 0.030 0.000 1.148 14 L CA -0.760 54.089 54.840 0.014 0.000 0.825 14 L CB 0.472 42.537 42.059 0.009 0.000 1.117 14 L HN 0.366 nan 8.230 nan 0.000 0.456 15 L N 2.331 123.568 121.223 0.023 0.000 2.379 15 L HA 0.270 4.610 4.340 0.000 0.000 0.269 15 L C -0.182 176.724 176.870 0.059 0.000 1.084 15 L CA 0.051 54.919 54.840 0.047 0.000 0.802 15 L CB 0.420 42.496 42.059 0.028 0.000 1.175 15 L HN 0.273 nan 8.230 nan 0.000 0.448 16 Y N 1.034 121.331 120.300 -0.004 0.000 2.411 16 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 16 Y C 0.238 176.135 175.900 -0.005 0.000 1.186 16 Y CA 0.519 58.617 58.100 -0.004 0.000 1.381 16 Y CB 0.890 39.347 38.460 -0.004 0.000 1.273 16 Y HN 0.633 nan 8.280 nan 0.000 0.546 17 T N 5.771 119.646 114.554 -1.131 0.000 3.159 17 T HA 0.268 4.618 4.350 0.000 0.000 0.343 17 T C 0.123 174.306 174.700 -0.861 0.000 1.364 17 T CA -0.806 60.809 62.100 -0.808 0.000 1.102 17 T CB 0.987 69.657 68.868 -0.331 0.000 1.263 17 T HN 0.843 nan 8.240 nan 0.000 0.477 18 R N 1.930 122.111 120.500 -0.532 0.000 2.341 18 R HA 0.027 4.367 4.340 0.000 0.000 0.213 18 R C 0.976 177.175 176.300 -0.168 0.000 1.082 18 R CA 0.148 56.098 56.100 -0.250 0.000 1.017 18 R CB -0.111 30.143 30.300 -0.077 0.000 0.860 18 R HN 0.445 nan 8.270 nan 0.000 0.473 19 N N 2.710 121.299 118.700 -0.185 0.000 2.434 19 N HA -0.093 4.647 4.740 0.000 0.000 0.268 19 N C -0.490 174.957 175.510 -0.104 0.000 1.256 19 N CA 0.325 53.305 53.050 -0.117 0.000 0.914 19 N CB 0.781 39.203 38.487 -0.110 0.000 1.088 19 N HN 0.126 nan 8.380 nan 0.000 0.478 20 D N 2.971 123.332 120.400 -0.065 0.000 2.881 20 D HA 0.044 4.684 4.640 0.000 0.000 0.240 20 D C -0.125 176.154 176.300 -0.034 0.000 1.249 20 D CA -0.375 53.598 54.000 -0.044 0.000 0.839 20 D CB -0.323 40.462 40.800 -0.025 0.000 1.042 20 D HN 0.018 nan 8.370 nan 0.000 0.475 21 V N 1.350 121.240 119.914 -0.041 0.000 2.583 21 V HA 0.164 4.284 4.120 0.000 0.000 0.287 21 V C 1.029 177.107 176.094 -0.026 0.000 1.051 21 V CA -0.762 61.519 62.300 -0.031 0.000 1.010 21 V CB 1.122 32.924 31.823 -0.035 0.000 0.988 21 V HN 0.522 nan 8.190 nan 0.000 0.478 22 S N 2.416 118.105 115.700 -0.018 0.000 2.558 22 S HA -0.045 4.426 4.470 0.000 0.000 0.291 22 S C 0.693 175.286 174.600 -0.013 0.000 1.306 22 S CA -0.104 58.089 58.200 -0.012 0.000 1.056 22 S CB 0.252 63.447 63.200 -0.009 0.000 0.836 22 S HN 0.751 nan 8.310 nan 0.000 0.504 23 D N 2.208 122.604 120.400 -0.007 0.000 2.182 23 D HA -0.101 4.539 4.640 0.000 0.000 0.201 23 D C 2.011 178.307 176.300 -0.007 0.000 0.986 23 D CA 1.586 55.583 54.000 -0.005 0.000 0.847 23 D CB -0.360 40.442 40.800 0.004 0.000 0.942 23 D HN 0.604 nan 8.370 nan 0.000 0.467 24 S N 0.106 115.803 115.700 -0.006 0.000 2.351 24 S HA -0.233 4.237 4.470 0.000 0.000 0.220 24 S C 1.820 176.414 174.600 -0.010 0.000 1.035 24 S CA 1.326 59.522 58.200 -0.006 0.000 1.031 24 S CB -0.167 63.030 63.200 -0.006 0.000 0.928 24 S HN 0.237 nan 8.310 nan 0.000 0.433 25 E N 0.536 120.729 120.200 -0.013 0.000 2.106 25 E HA -0.109 4.241 4.350 0.000 0.000 0.192 25 E C 2.355 178.943 176.600 -0.019 0.000 0.984 25 E CA 0.911 57.301 56.400 -0.016 0.000 0.806 25 E CB -0.096 29.593 29.700 -0.018 0.000 0.750 25 E HN 0.512 nan 8.360 nan 0.000 0.458 26 K N 1.077 121.465 120.400 -0.020 0.000 2.001 26 K HA -0.193 4.127 4.320 0.000 0.000 0.214 26 K C 2.154 178.742 176.600 -0.020 0.000 1.050 26 K CA 1.414 57.687 56.287 -0.024 0.000 0.934 26 K CB -0.112 32.372 32.500 -0.026 0.000 0.718 26 K HN -0.022 nan 8.250 nan 0.000 0.443 27 K N 0.196 120.587 120.400 -0.014 0.000 2.097 27 K HA -0.126 4.194 4.320 0.000 0.000 0.206 27 K C 2.216 178.808 176.600 -0.012 0.000 1.049 27 K CA 1.191 57.472 56.287 -0.011 0.000 0.933 27 K CB -0.125 32.371 32.500 -0.007 0.000 0.717 27 K HN 0.170 nan 8.250 nan 0.000 0.442 28 A N 0.915 123.727 122.820 -0.013 0.000 1.873 28 A HA -0.144 4.176 4.320 0.000 0.000 0.215 28 A C 2.248 179.821 177.584 -0.018 0.000 1.186 28 A CA 2.001 54.030 52.037 -0.014 0.000 0.616 28 A CB -0.940 18.052 19.000 -0.013 0.000 0.823 28 A HN 0.237 nan 8.150 nan 0.000 0.442 29 T N -0.183 114.359 114.554 -0.021 0.000 2.708 29 T HA -0.127 4.223 4.350 0.000 0.000 0.266 29 T C 1.879 176.561 174.700 -0.029 0.000 1.037 29 T CA 1.590 63.673 62.100 -0.027 0.000 1.146 29 T CB -0.527 68.323 68.868 -0.030 0.000 0.865 29 T HN 0.132 nan 8.240 nan 0.000 0.435 30 V N 1.456 121.354 119.914 -0.026 0.000 2.380 30 V HA -0.209 3.911 4.120 0.000 0.000 0.251 30 V C 2.537 178.617 176.094 -0.023 0.000 1.063 30 V CA 1.874 64.159 62.300 -0.026 0.000 1.055 30 V CB -0.553 31.258 31.823 -0.021 0.000 0.657 30 V HN 0.555 nan 8.190 nan 0.000 0.455 31 E N -0.391 119.798 120.200 -0.018 0.000 2.072 31 E HA -0.222 4.128 4.350 0.000 0.000 0.191 31 E C 2.177 178.767 176.600 -0.016 0.000 0.985 31 E CA 1.205 57.596 56.400 -0.014 0.000 0.801 31 E CB -0.062 29.632 29.700 -0.010 0.000 0.750 31 E HN 0.447 nan 8.360 nan 0.000 0.452 32 L N 1.051 122.261 121.223 -0.021 0.000 2.017 32 L HA -0.147 4.193 4.340 0.000 0.000 0.208 32 L C 2.090 178.940 176.870 -0.035 0.000 1.073 32 L CA 1.515 56.341 54.840 -0.023 0.000 0.745 32 L CB -0.551 41.492 42.059 -0.026 0.000 0.894 32 L HN 0.187 nan 8.230 nan 0.000 0.432 33 L N -0.414 120.782 121.223 -0.046 0.000 1.994 33 L HA -0.225 4.115 4.340 0.000 0.000 0.208 33 L C 2.420 179.253 176.870 -0.061 0.000 1.071 33 L CA 1.450 56.249 54.840 -0.068 0.000 0.745 33 L CB -0.869 41.149 42.059 -0.068 0.000 0.892 33 L HN 0.367 nan 8.230 nan 0.000 0.431 34 N N 0.061 118.739 118.700 -0.038 0.000 2.205 34 N HA -0.224 4.516 4.740 0.000 0.000 0.186 34 N C 1.933 177.437 175.510 -0.010 0.000 1.015 34 N CA 1.191 54.227 53.050 -0.024 0.000 0.862 34 N CB -0.210 38.269 38.487 -0.014 0.000 0.986 34 N HN 0.294 nan 8.380 nan 0.000 0.429 35 R N 0.784 121.279 120.500 -0.008 0.000 2.081 35 R HA -0.068 4.272 4.340 0.000 0.000 0.235 35 R C 1.916 178.234 176.300 0.029 0.000 1.131 35 R CA 1.137 57.243 56.100 0.010 0.000 0.960 35 R CB 0.157 30.461 30.300 0.007 0.000 0.856 35 R HN 0.191 nan 8.270 nan 0.000 0.436 36 Q N -0.130 119.674 119.800 0.005 0.000 2.083 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 36 Q C 2.263 178.288 176.000 0.042 0.000 0.969 36 Q CA 1.253 57.072 55.803 0.028 0.000 0.838 36 Q CB -0.317 28.342 28.738 -0.133 0.000 0.900 36 Q HN 0.225 nan 8.270 nan 0.000 0.436 37 V N 1.694 121.579 119.914 -0.049 0.000 2.282 37 V HA -0.284 3.836 4.120 0.000 0.000 0.249 37 V C 2.385 178.522 176.094 0.072 0.000 1.057 37 V CA 1.683 63.972 62.300 -0.020 0.000 1.032 37 V CB -0.631 31.172 31.823 -0.034 0.000 0.645 37 V HN 0.280 nan 8.190 nan 0.000 0.447 38 I N -0.579 120.026 120.570 0.059 0.000 2.163 38 I HA -0.345 3.825 4.170 0.000 0.000 0.243 38 I C 2.656 178.823 176.117 0.085 0.000 1.085 38 I CA 2.069 63.406 61.300 0.061 0.000 1.347 38 I CB -0.422 37.602 38.000 0.041 0.000 1.044 38 I HN 0.394 nan 8.210 nan 0.000 0.408 39 Q N 0.539 120.409 119.800 0.117 0.000 2.050 39 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 39 Q C 2.263 178.322 176.000 0.098 0.000 0.980 39 Q CA 1.954 57.819 55.803 0.104 0.000 0.840 39 Q CB -0.067 28.752 28.738 0.136 0.000 0.898 39 Q HN 0.327 nan 8.270 nan 0.000 0.424 40 F N 0.458 120.377 119.950 -0.052 0.000 2.134 40 F HA -0.166 4.361 4.527 0.000 0.000 0.299 40 F C 2.076 177.849 175.800 -0.044 0.000 1.097 40 F CA 0.983 58.949 58.000 -0.056 0.000 1.264 40 F CB -0.309 38.675 39.000 -0.027 0.000 1.001 40 F HN 0.110 nan 8.300 nan 0.000 0.479 41 I N -0.252 120.418 120.570 0.166 0.000 2.208 41 I HA -0.315 3.855 4.170 0.000 0.000 0.245 41 I C 2.188 178.323 176.117 0.030 0.000 1.097 41 I CA 1.845 63.194 61.300 0.082 0.000 1.363 41 I CB -0.462 37.577 38.000 0.065 0.000 1.051 41 I HN 0.082 nan 8.210 nan 0.000 0.413 42 D N 0.837 121.249 120.400 0.021 0.000 2.144 42 D HA -0.182 4.458 4.640 0.000 0.000 0.200 42 D C 2.004 178.273 176.300 -0.052 0.000 0.978 42 D CA 0.952 54.950 54.000 -0.003 0.000 0.833 42 D CB 0.021 40.827 40.800 0.009 0.000 0.961 42 D HN 0.115 nan 8.370 nan 0.000 0.470 43 L N 0.350 121.507 121.223 -0.110 0.000 2.083 43 L HA -0.110 4.230 4.340 0.000 0.000 0.209 43 L C 2.330 179.102 176.870 -0.163 0.000 1.083 43 L CA 2.054 56.768 54.840 -0.210 0.000 0.752 43 L CB -0.881 40.911 42.059 -0.446 0.000 0.899 43 L HN 0.155 nan 8.230 nan 0.000 0.433 44 S N -1.105 114.530 115.700 -0.109 0.000 2.368 44 S HA -0.184 4.286 4.470 0.000 0.000 0.224 44 S C 2.054 176.584 174.600 -0.116 0.000 1.029 44 S CA 1.395 59.548 58.200 -0.078 0.000 0.988 44 S CB -0.958 62.229 63.200 -0.021 0.000 0.838 44 S HN 0.479 nan 8.310 nan 0.000 0.462 45 L N 0.732 121.903 121.223 -0.086 0.000 2.046 45 L HA -0.019 4.321 4.340 0.000 0.000 0.208 45 L C 2.687 179.457 176.870 -0.166 0.000 1.077 45 L CA 1.393 56.178 54.840 -0.092 0.000 0.747 45 L CB -0.620 41.429 42.059 -0.017 0.000 0.896 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 I N -0.532 119.943 120.570 -0.159 0.000 2.226 46 I HA -0.282 3.888 4.170 0.000 0.000 0.245 46 I C 2.506 178.407 176.117 -0.360 0.000 1.100 46 I CA 1.472 62.605 61.300 -0.278 0.000 1.374 46 I CB -0.495 37.394 38.000 -0.185 0.000 1.057 46 I HN 0.277 nan 8.210 nan 0.000 0.413 47 T N 0.599 115.028 114.554 -0.208 0.000 2.699 47 T HA -0.190 4.160 4.350 0.000 0.000 0.268 47 T C 1.980 176.463 174.700 -0.361 0.000 1.036 47 T CA 1.192 63.191 62.100 -0.168 0.000 1.147 47 T CB -0.113 68.726 68.868 -0.048 0.000 0.862 47 T HN 0.172 nan 8.240 nan 0.000 0.446 48 K N 0.772 120.866 120.400 -0.510 0.000 2.103 48 K HA 0.046 4.366 4.320 0.000 0.000 0.204 48 K C 2.529 178.570 176.600 -0.932 0.000 1.052 48 K CA 0.692 56.423 56.287 -0.927 0.000 0.945 48 K CB -0.302 31.490 32.500 -1.180 0.000 0.722 48 K HN 0.288 nan 8.250 nan 0.000 0.443 49 Q N 0.420 119.910 119.800 -0.517 0.000 2.030 49 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 49 Q C 2.034 177.947 176.000 -0.146 0.000 0.986 49 Q CA 1.872 57.581 55.803 -0.157 0.000 0.843 49 Q CB -0.252 28.382 28.738 -0.173 0.000 0.904 49 Q HN 0.273 nan 8.270 nan 0.000 0.420 50 A N -0.240 122.368 122.820 -0.355 0.000 1.877 50 A HA -0.236 4.084 4.320 0.000 0.000 0.216 50 A C 1.921 179.290 177.584 -0.358 0.000 1.186 50 A CA 1.979 53.765 52.037 -0.419 0.000 0.620 50 A CB -0.994 17.877 19.000 -0.215 0.000 0.822 50 A HN 0.612 nan 8.150 nan 0.000 0.443 51 H N -1.634 117.224 119.070 -0.353 0.000 2.289 51 H HA -0.231 4.325 4.556 0.000 0.000 0.296 51 H C 1.842 177.221 175.328 0.086 0.000 1.091 51 H CA 2.569 58.466 56.048 -0.253 0.000 1.274 51 H CB -0.269 29.183 29.762 -0.516 0.000 1.364 51 H HN 0.610 nan 8.280 nan 0.000 0.490 52 W N 0.666 121.980 121.300 0.023 0.000 2.388 52 W HA -0.010 4.650 4.660 -0.000 0.000 0.294 52 W C 1.142 177.684 176.519 0.038 0.000 1.212 52 W CA 0.763 58.123 57.345 0.024 0.000 1.271 52 W CB -0.577 28.937 29.460 0.090 0.000 1.126 52 W HN 0.378 nan 8.180 nan 0.000 0.535 53 N N 0.380 119.236 118.700 0.260 0.000 2.276 53 N HA 0.061 4.801 4.740 0.000 0.000 0.212 53 N C 0.403 176.080 175.510 0.278 0.000 1.127 53 N CA 0.195 53.409 53.050 0.274 0.000 0.834 53 N CB -0.034 38.654 38.487 0.335 0.000 1.014 53 N HN 0.214 nan 8.380 nan 0.000 0.491 54 M N -0.380 119.304 119.600 0.140 0.000 2.342 54 M HA 0.516 4.996 4.480 0.000 0.000 0.332 54 M C -0.364 176.080 176.300 0.239 0.000 1.166 54 M CA -0.283 55.169 55.300 0.252 0.000 1.086 54 M CB 1.543 34.251 32.600 0.180 0.000 1.541 54 M HN -0.239 nan 8.290 nan 0.000 0.462 55 R N 0.482 121.106 120.500 0.207 0.000 2.680 55 R HA 0.837 5.177 4.340 0.000 0.000 0.269 55 R C -0.685 175.663 176.300 0.080 0.000 1.026 55 R CA -0.255 55.846 56.100 0.002 0.000 0.889 55 R CB 2.403 32.659 30.300 -0.074 0.000 1.241 55 R HN 1.172 nan 8.270 nan 0.000 0.463 56 G N 0.471 109.287 108.800 0.026 0.000 2.362 56 G HA2 0.211 4.171 3.960 0.000 0.000 0.517 56 G HA3 0.211 4.171 3.960 0.000 0.000 0.517 56 G C -1.104 173.851 174.900 0.091 0.000 1.256 56 G CA -0.593 44.540 45.100 0.055 0.000 1.027 56 G HN 0.772 nan 8.290 nan 0.000 0.491 57 A N -0.150 122.709 122.820 0.065 0.000 2.565 57 A HA 0.464 4.784 4.320 0.000 0.000 0.237 57 A C 1.323 178.949 177.584 0.069 0.000 1.053 57 A CA 1.831 53.902 52.037 0.056 0.000 0.755 57 A CB -0.279 18.741 19.000 0.033 0.000 0.980 57 A HN 2.616 nan 8.150 nan 0.000 0.506 58 N N 0.114 118.847 118.700 0.055 0.000 2.754 58 N HA -0.240 4.500 4.740 0.000 0.000 0.248 58 N C -0.034 175.497 175.510 0.035 0.000 1.093 58 N CA 1.441 54.503 53.050 0.021 0.000 0.699 58 N CB -1.864 36.614 38.487 -0.016 0.000 1.016 58 N HN 0.795 nan 8.380 nan 0.000 0.552 59 F N 0.460 120.392 119.950 -0.031 0.000 2.039 59 F HA -0.049 4.478 4.527 0.000 0.000 0.294 59 F C 2.111 177.897 175.800 -0.023 0.000 1.130 59 F CA 1.698 59.678 58.000 -0.033 0.000 1.189 59 F CB -0.587 38.379 39.000 -0.057 0.000 0.983 59 F HN 0.175 nan 8.300 nan 0.000 0.471 60 I N 1.401 121.696 120.570 -0.458 0.000 2.118 60 I HA -0.286 3.884 4.170 0.000 0.000 0.241 60 I C 2.450 178.359 176.117 -0.346 0.000 1.070 60 I CA 1.901 62.889 61.300 -0.519 0.000 1.327 60 I CB -1.226 36.721 38.000 -0.089 0.000 1.034 60 I HN 0.308 nan 8.210 nan 0.000 0.405 61 A N -0.683 122.003 122.820 -0.222 0.000 1.902 61 A HA -0.151 4.169 4.320 0.000 0.000 0.217 61 A C 2.390 179.820 177.584 -0.258 0.000 1.181 61 A CA 2.147 54.062 52.037 -0.205 0.000 0.623 61 A CB -1.220 17.680 19.000 -0.166 0.000 0.818 61 A HN 0.345 nan 8.150 nan 0.000 0.443 62 V N -0.639 119.120 119.914 -0.258 0.000 2.379 62 V HA -0.237 3.883 4.120 0.000 0.000 0.245 62 V C 2.428 178.348 176.094 -0.290 0.000 1.044 62 V CA 2.383 64.527 62.300 -0.261 0.000 1.036 62 V CB -0.964 30.759 31.823 -0.167 0.000 0.664 62 V HN 0.847 nan 8.190 nan 0.000 0.453 63 H N 1.063 119.842 119.070 -0.485 0.000 2.289 63 H HA -0.205 4.351 4.556 0.000 0.000 0.296 63 H C 2.272 177.480 175.328 -0.200 0.000 1.091 63 H CA 2.520 58.288 56.048 -0.466 0.000 1.274 63 H CB -0.056 29.092 29.762 -1.023 0.000 1.364 63 H HN 0.532 nan 8.280 nan 0.000 0.490 64 E N -0.158 119.870 120.200 -0.288 0.000 2.072 64 E HA -0.185 4.165 4.350 0.000 0.000 0.191 64 E C 2.436 178.818 176.600 -0.364 0.000 0.985 64 E CA 0.992 57.226 56.400 -0.278 0.000 0.801 64 E CB -0.160 29.437 29.700 -0.172 0.000 0.750 64 E HN 0.548 nan 8.360 nan 0.000 0.452 65 M N 1.048 120.398 119.600 -0.418 0.000 2.073 65 M HA -0.225 4.255 4.480 0.000 0.000 0.258 65 M C 2.145 177.844 176.300 -1.003 0.000 1.070 65 M CA 1.605 56.536 55.300 -0.615 0.000 1.103 65 M CB -0.095 32.146 32.600 -0.598 0.000 1.321 65 M HN 0.111 nan 8.290 nan 0.000 0.405 66 L N 0.085 120.799 121.223 -0.849 0.000 2.042 66 L HA -0.265 4.075 4.340 0.000 0.000 0.210 66 L C 2.138 178.623 176.870 -0.641 0.000 1.076 66 L CA 1.839 56.203 54.840 -0.793 0.000 0.749 66 L CB -0.998 40.797 42.059 -0.440 0.000 0.893 66 L HN 0.418 nan 8.230 nan 0.000 0.432 67 D N 0.020 120.032 120.400 -0.645 0.000 2.123 67 D HA -0.156 4.484 4.640 0.000 0.000 0.196 67 D C 2.152 178.232 176.300 -0.368 0.000 0.992 67 D CA 1.388 55.024 54.000 -0.607 0.000 0.833 67 D CB -0.068 40.391 40.800 -0.568 0.000 0.954 67 D HN 0.226 nan 8.370 nan 0.000 0.455 68 G N -0.616 107.972 108.800 -0.353 0.000 2.418 68 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 68 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 68 G C 1.628 176.473 174.900 -0.092 0.000 1.158 68 G CA 0.445 45.429 45.100 -0.193 0.000 0.771 68 G HN 0.375 nan 8.290 nan 0.000 0.545 69 F N 0.447 120.138 119.950 -0.430 0.000 2.126 69 F HA -0.113 4.414 4.527 0.000 0.000 0.299 69 F C 2.999 178.668 175.800 -0.218 0.000 1.096 69 F CA 0.895 58.528 58.000 -0.610 0.000 1.255 69 F CB -0.117 38.502 39.000 -0.635 0.000 0.997 69 F HN 0.038 nan 8.300 nan 0.000 0.479 70 R N 0.992 121.489 120.500 -0.005 0.000 2.096 70 R HA -0.163 4.177 4.340 0.000 0.000 0.240 70 R C 1.954 178.260 176.300 0.010 0.000 1.139 70 R CA 2.209 58.289 56.100 -0.033 0.000 0.952 70 R CB -1.044 29.152 30.300 -0.174 0.000 0.854 70 R HN 0.176 nan 8.270 nan 0.000 0.436 71 T N 0.894 115.441 114.554 -0.012 0.000 2.684 71 T HA -0.131 4.220 4.350 0.000 0.000 0.267 71 T C 1.837 176.578 174.700 0.067 0.000 1.036 71 T CA 1.710 63.817 62.100 0.012 0.000 1.148 71 T CB -0.329 68.536 68.868 -0.006 0.000 0.863 71 T HN 0.468 nan 8.240 nan 0.000 0.436 72 A N 1.155 124.061 122.820 0.143 0.000 1.873 72 A HA 0.017 4.337 4.320 0.000 0.000 0.215 72 A C 2.202 179.975 177.584 0.315 0.000 1.186 72 A CA 1.058 53.236 52.037 0.236 0.000 0.616 72 A CB -0.810 18.497 19.000 0.511 0.000 0.823 72 A HN 0.323 nan 8.150 nan 0.000 0.442 73 L N 0.037 121.474 121.223 0.357 0.000 2.013 73 L HA -0.191 4.149 4.340 0.000 0.000 0.212 73 L C 2.434 179.495 176.870 0.318 0.000 1.073 73 L CA 1.676 56.744 54.840 0.380 0.000 0.753 73 L CB -0.798 41.382 42.059 0.202 0.000 0.890 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 I N -0.718 119.953 120.570 0.167 0.000 2.208 74 I HA -0.316 3.854 4.170 0.000 0.000 0.245 74 I C 2.038 178.191 176.117 0.059 0.000 1.097 74 I CA 1.265 62.625 61.300 0.100 0.000 1.363 74 I CB -0.378 37.651 38.000 0.049 0.000 1.051 74 I HN 0.316 nan 8.210 nan 0.000 0.413 75 D N -0.259 120.149 120.400 0.013 0.000 2.117 75 D HA -0.176 4.465 4.640 0.000 0.000 0.198 75 D C 2.108 178.348 176.300 -0.100 0.000 0.982 75 D CA 1.254 55.208 54.000 -0.077 0.000 0.828 75 D CB -0.369 40.338 40.800 -0.154 0.000 0.967 75 D HN 0.415 nan 8.370 nan 0.000 0.464 76 H N 0.747 119.844 119.070 0.045 0.000 2.326 76 H HA -0.035 4.521 4.556 0.000 0.000 0.301 76 H C 2.404 177.639 175.328 -0.155 0.000 1.081 76 H CA 0.455 56.481 56.048 -0.036 0.000 1.334 76 H CB -0.512 29.274 29.762 0.040 0.000 1.385 76 H HN 0.154 nan 8.280 nan 0.000 0.504 77 L N 1.029 122.268 121.223 0.027 0.000 1.990 77 L HA -0.224 4.116 4.340 0.000 0.000 0.213 77 L C 1.799 178.632 176.870 -0.062 0.000 1.072 77 L CA 1.929 56.726 54.840 -0.072 0.000 0.755 77 L CB -0.225 41.888 42.059 0.090 0.000 0.889 77 L HN 0.070 nan 8.230 nan 0.000 0.432 78 D N -0.503 119.883 120.400 -0.022 0.000 2.144 78 D HA -0.167 4.473 4.640 0.000 0.000 0.199 78 D C 2.151 178.425 176.300 -0.043 0.000 0.984 78 D CA 1.820 55.804 54.000 -0.027 0.000 0.834 78 D CB -0.315 40.474 40.800 -0.018 0.000 0.955 78 D HN 0.412 nan 8.370 nan 0.000 0.465 79 T N 0.697 115.222 114.554 -0.049 0.000 2.746 79 T HA -0.127 4.223 4.350 0.000 0.000 0.267 79 T C 2.120 176.781 174.700 -0.064 0.000 1.039 79 T CA 1.033 63.104 62.100 -0.049 0.000 1.142 79 T CB -0.148 68.700 68.868 -0.034 0.000 0.866 79 T HN 0.175 nan 8.240 nan 0.000 0.444 80 M N 0.897 120.437 119.600 -0.100 0.000 2.132 80 M HA -0.013 4.467 4.480 0.000 0.000 0.263 80 M C 2.885 179.132 176.300 -0.088 0.000 1.065 80 M CA 1.499 56.726 55.300 -0.122 0.000 1.122 80 M CB -0.533 31.938 32.600 -0.215 0.000 1.365 80 M HN 0.300 nan 8.290 nan 0.000 0.411 81 A N 0.655 123.430 122.820 -0.076 0.000 1.883 81 A HA -0.201 4.119 4.320 0.000 0.000 0.217 81 A C 1.943 179.502 177.584 -0.041 0.000 1.186 81 A CA 1.918 53.924 52.037 -0.051 0.000 0.624 81 A CB -0.787 18.191 19.000 -0.036 0.000 0.822 81 A HN 0.548 nan 8.150 nan 0.000 0.444 82 E N -1.088 119.088 120.200 -0.040 0.000 2.110 82 E HA -0.239 4.111 4.350 0.000 0.000 0.193 82 E C 2.292 178.870 176.600 -0.038 0.000 0.988 82 E CA 1.282 57.662 56.400 -0.034 0.000 0.804 82 E CB -0.149 29.532 29.700 -0.032 0.000 0.745 82 E HN 0.453 nan 8.360 nan 0.000 0.458 83 R N 1.262 121.735 120.500 -0.044 0.000 2.081 83 R HA -0.100 4.240 4.340 0.000 0.000 0.235 83 R C 2.005 178.279 176.300 -0.043 0.000 1.131 83 R CA 1.672 57.745 56.100 -0.045 0.000 0.960 83 R CB -0.756 29.514 30.300 -0.051 0.000 0.856 83 R HN 0.155 nan 8.270 nan 0.000 0.436 84 A N -0.278 122.516 122.820 -0.044 0.000 1.865 84 A HA -0.127 4.193 4.320 0.000 0.000 0.217 84 A C 2.348 179.912 177.584 -0.034 0.000 1.191 84 A CA 1.944 53.958 52.037 -0.039 0.000 0.623 84 A CB -0.913 18.064 19.000 -0.037 0.000 0.826 84 A HN 0.179 nan 8.150 nan 0.000 0.444 85 V N -0.128 119.767 119.914 -0.031 0.000 2.407 85 V HA -0.327 3.793 4.120 0.000 0.000 0.248 85 V C 2.614 178.688 176.094 -0.034 0.000 1.055 85 V CA 2.295 64.578 62.300 -0.028 0.000 1.049 85 V CB -0.939 30.870 31.823 -0.023 0.000 0.662 85 V HN 0.647 nan 8.190 nan 0.000 0.455 86 Q N -0.499 119.278 119.800 -0.038 0.000 2.170 86 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 86 Q C 1.887 177.854 176.000 -0.055 0.000 0.976 86 Q CA 1.234 57.010 55.803 -0.046 0.000 0.858 86 Q CB -0.133 28.579 28.738 -0.043 0.000 0.907 86 Q HN 0.550 nan 8.270 nan 0.000 0.433 87 L N -0.852 120.341 121.223 -0.049 0.000 2.627 87 L HA 0.163 4.503 4.340 0.000 0.000 0.232 87 L C 0.959 177.798 176.870 -0.051 0.000 1.150 87 L CA 0.344 55.153 54.840 -0.052 0.000 0.917 87 L CB -0.054 41.980 42.059 -0.042 0.000 1.104 87 L HN 0.420 nan 8.230 nan 0.000 0.445 88 G N -0.423 108.348 108.800 -0.048 0.000 2.157 88 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 88 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 88 G C 0.529 175.417 174.900 -0.021 0.000 0.979 88 G CA -0.131 44.946 45.100 -0.038 0.000 0.650 88 G HN 0.514 nan 8.290 nan 0.000 0.529 89 G N -1.370 107.417 108.800 -0.022 0.000 2.510 89 G HA2 0.645 4.605 3.960 0.000 0.000 0.280 89 G HA3 0.645 4.605 3.960 0.000 0.000 0.280 89 G C -0.455 174.438 174.900 -0.012 0.000 1.386 89 G CA 0.041 45.132 45.100 -0.015 0.000 1.047 89 G HN 0.987 nan 8.290 nan 0.000 0.527 90 V N 0.549 120.458 119.914 -0.009 0.000 2.443 90 V HA 0.583 4.703 4.120 0.000 0.000 0.293 90 V C 0.506 176.595 176.094 -0.008 0.000 1.021 90 V CA -0.837 61.459 62.300 -0.006 0.000 0.848 90 V CB 0.949 32.771 31.823 -0.001 0.000 0.998 90 V HN 1.040 nan 8.190 nan 0.000 0.424 91 A N 6.499 129.313 122.820 -0.010 0.000 2.450 91 A HA 0.670 4.990 4.320 0.000 0.000 0.255 91 A C -0.394 177.188 177.584 -0.005 0.000 1.096 91 A CA 0.013 52.043 52.037 -0.012 0.000 0.778 91 A CB 0.026 19.017 19.000 -0.015 0.000 1.031 91 A HN 0.816 nan 8.150 nan 0.000 0.494 92 L N 2.952 124.173 121.223 -0.003 0.000 2.298 92 L HA 0.603 4.943 4.340 0.000 0.000 0.284 92 L C 0.978 177.853 176.870 0.009 0.000 1.013 92 L CA -0.078 54.764 54.840 0.004 0.000 0.824 92 L CB 1.867 43.929 42.059 0.005 0.000 1.221 92 L HN 0.873 nan 8.230 nan 0.000 0.418 93 G N 0.547 109.355 108.800 0.012 0.000 4.385 93 G HA2 0.073 4.033 3.960 0.000 0.000 0.283 93 G HA3 0.073 4.033 3.960 0.000 0.000 0.283 93 G C 0.313 175.227 174.900 0.022 0.000 1.020 93 G CA 0.005 45.116 45.100 0.018 0.000 0.790 93 G HN 0.515 nan 8.290 nan 0.000 0.420 94 T N -2.661 111.905 114.554 0.020 0.000 2.899 94 T HA 0.300 4.650 4.350 0.000 0.000 0.295 94 T C 1.531 176.247 174.700 0.026 0.000 1.033 94 T CA 0.678 62.791 62.100 0.022 0.000 1.084 94 T CB 1.854 70.734 68.868 0.019 0.000 0.979 94 T HN -0.052 nan 8.240 nan 0.000 0.532 95 T N 1.125 115.696 114.554 0.028 0.000 2.699 95 T HA -0.198 4.152 4.350 0.000 0.000 0.268 95 T C 2.021 176.739 174.700 0.030 0.000 1.036 95 T CA 1.979 64.098 62.100 0.032 0.000 1.147 95 T CB -0.509 68.380 68.868 0.035 0.000 0.862 95 T HN 0.741 nan 8.240 nan 0.000 0.446 96 Q N 0.488 120.303 119.800 0.026 0.000 2.084 96 Q HA -0.037 4.304 4.340 0.000 0.000 0.202 96 Q C 2.476 178.490 176.000 0.023 0.000 0.978 96 Q CA 1.268 57.085 55.803 0.024 0.000 0.844 96 Q CB -1.210 27.540 28.738 0.020 0.000 0.898 96 Q HN 0.505 nan 8.270 nan 0.000 0.426 97 V N 1.827 121.753 119.914 0.021 0.000 2.358 97 V HA -0.220 3.900 4.120 0.000 0.000 0.246 97 V C 2.525 178.633 176.094 0.024 0.000 1.047 97 V CA 1.241 63.553 62.300 0.020 0.000 1.035 97 V CB -0.513 31.321 31.823 0.018 0.000 0.658 97 V HN 0.225 nan 8.190 nan 0.000 0.452 98 I N 0.884 121.470 120.570 0.027 0.000 2.099 98 I HA -0.271 3.899 4.170 0.000 0.000 0.239 98 I C 2.492 178.627 176.117 0.031 0.000 1.066 98 I CA 1.963 63.281 61.300 0.031 0.000 1.324 98 I CB -1.695 36.325 38.000 0.034 0.000 1.037 98 I HN 0.483 nan 8.210 nan 0.000 0.401 99 N N 1.135 119.855 118.700 0.032 0.000 2.149 99 N HA -0.206 4.534 4.740 0.000 0.000 0.188 99 N C 1.932 177.459 175.510 0.029 0.000 1.019 99 N CA 2.246 55.315 53.050 0.033 0.000 0.857 99 N CB 0.130 38.637 38.487 0.034 0.000 0.997 99 N HN 0.473 nan 8.380 nan 0.000 0.426 100 S N -0.719 114.995 115.700 0.025 0.000 2.446 100 S HA 0.096 4.566 4.470 0.000 0.000 0.225 100 S C 1.365 175.977 174.600 0.021 0.000 1.016 100 S CA 0.380 58.593 58.200 0.022 0.000 0.943 100 S CB 0.132 63.343 63.200 0.019 0.000 0.786 100 S HN 0.283 nan 8.310 nan 0.000 0.508 101 K N 1.141 121.554 120.400 0.022 0.000 2.413 101 K HA 0.182 4.502 4.320 0.000 0.000 0.204 101 K C 0.199 176.814 176.600 0.023 0.000 1.041 101 K CA -0.000 56.299 56.287 0.021 0.000 1.082 101 K CB 0.886 33.397 32.500 0.018 0.000 0.871 101 K HN 0.341 nan 8.250 nan 0.000 0.535 102 T N 3.097 117.667 114.554 0.026 0.000 2.916 102 T HA 0.105 4.455 4.350 0.000 0.000 0.303 102 T C -1.542 173.173 174.700 0.025 0.000 1.025 102 T CA -1.190 60.926 62.100 0.028 0.000 1.142 102 T CB 0.811 69.697 68.868 0.031 0.000 0.947 102 T HN 0.037 nan 8.240 nan 0.000 0.544 103 P HA 0.224 nan 4.420 nan 0.000 0.255 103 P C -0.134 177.178 177.300 0.020 0.000 1.248 103 P CA 0.025 63.136 63.100 0.019 0.000 0.807 103 P CB 0.217 31.926 31.700 0.016 0.000 1.150 104 L N 0.723 121.960 121.223 0.024 0.000 2.292 104 L HA 0.337 4.677 4.340 0.000 0.000 0.284 104 L C 0.884 177.785 176.870 0.050 0.000 1.065 104 L CA -0.925 53.936 54.840 0.035 0.000 0.806 104 L CB 1.225 43.303 42.059 0.033 0.000 1.175 104 L HN -0.133 nan 8.230 nan 0.000 0.431 105 K N 2.482 122.913 120.400 0.053 0.000 2.451 105 K HA 0.022 4.342 4.320 0.000 0.000 0.280 105 K C 0.369 177.014 176.600 0.074 0.000 1.020 105 K CA -0.099 56.217 56.287 0.049 0.000 1.008 105 K CB 0.731 33.250 32.500 0.032 0.000 0.917 105 K HN 0.594 nan 8.250 nan 0.000 0.478 106 S N 3.704 119.443 115.700 0.066 0.000 2.642 106 S HA -0.178 4.292 4.470 0.000 0.000 0.308 106 S C -0.619 174.050 174.600 0.116 0.000 1.255 106 S CA -0.103 58.152 58.200 0.092 0.000 1.057 106 S CB -0.001 63.238 63.200 0.064 0.000 0.785 106 S HN 0.470 nan 8.310 nan 0.000 0.500 107 Y N 6.934 127.261 120.300 0.045 0.000 2.335 107 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 107 Y C -1.647 174.281 175.900 0.048 0.000 1.094 107 Y CA -1.975 56.157 58.100 0.054 0.000 1.253 107 Y CB 0.673 39.179 38.460 0.077 0.000 1.203 107 Y HN 0.548 nan 8.280 nan 0.000 0.508 108 P HA -0.009 nan 4.420 nan 0.000 0.263 108 P C -0.301 177.001 177.300 0.004 0.000 1.195 108 P CA 0.454 63.437 63.100 -0.196 0.000 0.762 108 P CB 0.825 32.316 31.700 -0.349 0.000 0.799 109 L N 2.246 123.499 121.223 0.050 0.000 2.741 109 L HA 0.140 4.480 4.340 0.000 0.000 0.237 109 L C 1.096 177.975 176.870 0.016 0.000 1.178 109 L CA 0.229 55.130 54.840 0.101 0.000 0.973 109 L CB -0.369 41.755 42.059 0.108 0.000 1.255 109 L HN 0.405 nan 8.230 nan 0.000 0.498 110 D N 0.308 120.666 120.400 -0.070 0.000 2.527 110 D HA 0.091 4.731 4.640 0.000 0.000 0.224 110 D C 0.545 176.692 176.300 -0.256 0.000 1.217 110 D CA -0.180 53.751 54.000 -0.115 0.000 0.819 110 D CB 0.241 41.018 40.800 -0.038 0.000 1.061 110 D HN 0.364 nan 8.370 nan 0.000 0.515 111 I N -2.260 118.103 120.570 -0.345 0.000 2.783 111 I HA 0.432 4.602 4.170 0.000 0.000 0.312 111 I C 0.360 176.155 176.117 -0.537 0.000 0.988 111 I CA -0.631 60.437 61.300 -0.387 0.000 1.182 111 I CB 1.457 39.187 38.000 -0.450 0.000 1.368 111 I HN -0.230 nan 8.210 nan 0.000 0.511 112 H N 1.222 120.290 119.070 -0.003 0.000 3.051 112 H HA 0.145 4.701 4.556 0.000 0.000 0.218 112 H C 0.046 175.500 175.328 0.211 0.000 0.898 112 H CA -0.227 55.936 56.048 0.191 0.000 0.989 112 H CB 0.002 29.832 29.762 0.114 0.000 1.343 112 H HN 0.700 nan 8.280 nan 0.000 0.499 113 N N 1.791 120.610 118.700 0.198 0.000 2.356 113 N HA -0.074 4.666 4.740 0.000 0.000 0.252 113 N C 1.463 177.099 175.510 0.210 0.000 1.241 113 N CA 0.233 53.376 53.050 0.155 0.000 0.861 113 N CB 1.073 39.604 38.487 0.074 0.000 1.075 113 N HN -0.141 nan 8.380 nan 0.000 0.461 114 V N 2.443 122.481 119.914 0.207 0.000 2.282 114 V HA -0.289 3.831 4.120 0.000 0.000 0.249 114 V C 2.227 178.419 176.094 0.162 0.000 1.057 114 V CA 1.660 64.088 62.300 0.214 0.000 1.032 114 V CB -0.653 31.263 31.823 0.155 0.000 0.645 114 V HN 0.739 nan 8.190 nan 0.000 0.447 115 Q N -0.362 119.497 119.800 0.099 0.000 2.135 115 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 115 Q C 2.057 178.090 176.000 0.055 0.000 0.981 115 Q CA 1.711 57.553 55.803 0.066 0.000 0.856 115 Q CB -0.602 28.161 28.738 0.041 0.000 0.902 115 Q HN 0.660 nan 8.270 nan 0.000 0.425 116 D N -0.275 120.142 120.400 0.029 0.000 2.097 116 D HA -0.143 4.497 4.640 0.000 0.000 0.195 116 D C 1.897 178.177 176.300 -0.034 0.000 0.989 116 D CA 1.003 54.975 54.000 -0.046 0.000 0.827 116 D CB -0.284 40.436 40.800 -0.134 0.000 0.966 116 D HN 0.360 nan 8.370 nan 0.000 0.456 117 H N -0.067 119.059 119.070 0.094 0.000 2.353 117 H HA -0.068 4.488 4.556 0.000 0.000 0.300 117 H C 2.180 177.599 175.328 0.151 0.000 1.090 117 H CA 0.548 56.703 56.048 0.178 0.000 1.327 117 H CB -0.258 29.620 29.762 0.193 0.000 1.383 117 H HN 0.078 nan 8.280 nan 0.000 0.508 118 L N 1.389 122.738 121.223 0.211 0.000 2.042 118 L HA -0.185 4.155 4.340 0.000 0.000 0.210 118 L C 2.299 179.231 176.870 0.105 0.000 1.076 118 L CA 1.683 56.595 54.840 0.120 0.000 0.749 118 L CB -0.549 41.554 42.059 0.073 0.000 0.893 118 L HN 0.140 nan 8.230 nan 0.000 0.432 119 K N -1.126 119.326 120.400 0.086 0.000 2.057 119 K HA -0.123 4.197 4.320 0.000 0.000 0.206 119 K C 1.942 178.593 176.600 0.085 0.000 1.050 119 K CA 0.941 57.268 56.287 0.066 0.000 0.935 119 K CB -0.081 32.438 32.500 0.033 0.000 0.715 119 K HN 0.207 nan 8.250 nan 0.000 0.439 120 E N 1.068 121.322 120.200 0.090 0.000 2.110 120 E HA -0.153 4.197 4.350 0.000 0.000 0.193 120 E C 2.097 178.861 176.600 0.273 0.000 0.988 120 E CA 1.020 57.483 56.400 0.104 0.000 0.804 120 E CB -0.148 29.523 29.700 -0.048 0.000 0.745 120 E HN 0.303 nan 8.360 nan 0.000 0.458 121 L N 0.354 121.772 121.223 0.326 0.000 2.056 121 L HA -0.119 4.221 4.340 0.000 0.000 0.207 121 L C 2.569 179.603 176.870 0.273 0.000 1.078 121 L CA 1.012 56.049 54.840 0.329 0.000 0.749 121 L CB -0.554 41.619 42.059 0.190 0.000 0.901 121 L HN 0.051 nan 8.230 nan 0.000 0.433 122 A N 0.144 123.061 122.820 0.161 0.000 1.892 122 A HA -0.275 4.045 4.320 0.000 0.000 0.218 122 A C 1.920 179.605 177.584 0.168 0.000 1.188 122 A CA 2.245 54.365 52.037 0.138 0.000 0.631 122 A CB -0.615 18.442 19.000 0.096 0.000 0.822 122 A HN 0.374 nan 8.150 nan 0.000 0.447 123 D N -0.575 119.912 120.400 0.145 0.000 2.084 123 D HA -0.134 4.506 4.640 0.000 0.000 0.194 123 D C 2.239 178.616 176.300 0.128 0.000 0.990 123 D CA 1.179 55.248 54.000 0.115 0.000 0.826 123 D CB -0.316 40.535 40.800 0.085 0.000 0.971 123 D HN 0.284 nan 8.370 nan 0.000 0.453 124 R N 0.020 120.625 120.500 0.175 0.000 2.073 124 R HA -0.115 4.225 4.340 0.000 0.000 0.234 124 R C 2.411 178.758 176.300 0.079 0.000 1.134 124 R CA 0.753 56.931 56.100 0.130 0.000 0.952 124 R CB -1.269 29.133 30.300 0.170 0.000 0.850 124 R HN 0.364 nan 8.270 nan 0.000 0.433 125 Y N 1.329 121.642 120.300 0.021 0.000 2.224 125 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 125 Y C 2.585 178.467 175.900 -0.029 0.000 1.146 125 Y CA 1.343 59.432 58.100 -0.017 0.000 1.182 125 Y CB -0.636 37.836 38.460 0.020 0.000 0.983 125 Y HN 0.137 nan 8.280 nan 0.000 0.524 126 A N 0.161 123.072 122.820 0.153 0.000 1.883 126 A HA -0.192 4.128 4.320 0.000 0.000 0.217 126 A C 2.288 179.889 177.584 0.028 0.000 1.186 126 A CA 1.899 53.985 52.037 0.081 0.000 0.624 126 A CB -1.087 17.962 19.000 0.081 0.000 0.822 126 A HN 0.463 nan 8.150 nan 0.000 0.444 127 I N -0.375 120.208 120.570 0.021 0.000 2.163 127 I HA -0.251 3.919 4.170 0.000 0.000 0.243 127 I C 2.373 178.468 176.117 -0.036 0.000 1.085 127 I CA 1.503 62.801 61.300 -0.003 0.000 1.347 127 I CB -0.407 37.594 38.000 0.003 0.000 1.044 127 I HN 0.177 nan 8.210 nan 0.000 0.408 128 V N 0.933 120.791 119.914 -0.092 0.000 2.358 128 V HA -0.261 3.859 4.120 0.000 0.000 0.246 128 V C 2.703 178.721 176.094 -0.127 0.000 1.047 128 V CA 1.871 64.078 62.300 -0.155 0.000 1.035 128 V CB -1.087 30.515 31.823 -0.368 0.000 0.658 128 V HN 0.486 nan 8.190 nan 0.000 0.452 129 A N 0.793 123.542 122.820 -0.118 0.000 1.865 129 A HA -0.255 4.065 4.320 0.000 0.000 0.217 129 A C 2.090 179.648 177.584 -0.044 0.000 1.191 129 A CA 2.229 54.216 52.037 -0.083 0.000 0.623 129 A CB -0.760 18.216 19.000 -0.039 0.000 0.826 129 A HN 0.590 nan 8.150 nan 0.000 0.444 130 N N 0.127 118.813 118.700 -0.024 0.000 2.166 130 N HA -0.152 4.588 4.740 0.000 0.000 0.186 130 N C 1.502 177.005 175.510 -0.012 0.000 1.019 130 N CA 1.545 54.586 53.050 -0.014 0.000 0.856 130 N CB -0.474 38.011 38.487 -0.004 0.000 0.993 130 N HN 0.614 nan 8.380 nan 0.000 0.426 131 D N 0.916 121.311 120.400 -0.009 0.000 2.077 131 D HA -0.093 4.547 4.640 0.000 0.000 0.196 131 D C 1.936 178.243 176.300 0.011 0.000 0.986 131 D CA 0.573 54.575 54.000 0.003 0.000 0.829 131 D CB -0.380 40.426 40.800 0.010 0.000 0.983 131 D HN -0.017 nan 8.370 nan 0.000 0.453 132 V N 0.692 120.623 119.914 0.028 0.000 2.490 132 V HA -0.189 3.931 4.120 0.000 0.000 0.250 132 V C 2.652 178.746 176.094 0.001 0.000 1.061 132 V CA 2.247 64.575 62.300 0.046 0.000 1.064 132 V CB -0.481 31.423 31.823 0.134 0.000 0.670 132 V HN 0.185 nan 8.190 nan 0.000 0.461 133 R N -0.298 120.192 120.500 -0.016 0.000 2.096 133 R HA -0.174 4.166 4.340 0.000 0.000 0.235 133 R C 2.319 178.604 176.300 -0.025 0.000 1.127 133 R CA 1.929 58.010 56.100 -0.031 0.000 0.968 133 R CB -0.154 30.124 30.300 -0.038 0.000 0.861 133 R HN 0.498 nan 8.270 nan 0.000 0.440 134 K N -0.452 119.938 120.400 -0.017 0.000 2.167 134 K HA 0.056 4.376 4.320 0.000 0.000 0.203 134 K C 1.950 178.540 176.600 -0.015 0.000 1.052 134 K CA 0.936 57.214 56.287 -0.016 0.000 0.956 134 K CB 0.039 32.533 32.500 -0.011 0.000 0.735 134 K HN 0.177 nan 8.250 nan 0.000 0.451 135 A N 1.469 124.281 122.820 -0.012 0.000 2.024 135 A HA -0.164 4.156 4.320 0.000 0.000 0.220 135 A C 2.013 179.583 177.584 -0.024 0.000 1.164 135 A CA 1.211 53.239 52.037 -0.015 0.000 0.643 135 A CB -0.713 18.280 19.000 -0.012 0.000 0.806 135 A HN 0.190 nan 8.150 nan 0.000 0.451 136 I N -0.441 120.112 120.570 -0.027 0.000 2.127 136 I HA -0.255 3.915 4.170 0.000 0.000 0.241 136 I C 2.686 178.787 176.117 -0.028 0.000 1.075 136 I CA 1.453 62.733 61.300 -0.032 0.000 1.334 136 I CB -0.713 37.265 38.000 -0.036 0.000 1.040 136 I HN 0.402 nan 8.210 nan 0.000 0.405 137 G N -0.285 108.501 108.800 -0.024 0.000 2.448 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 137 G C 1.530 176.419 174.900 -0.019 0.000 1.135 137 G CA 0.418 45.505 45.100 -0.021 0.000 0.784 137 G HN 0.464 nan 8.290 nan 0.000 0.543 138 E N 0.410 120.599 120.200 -0.019 0.000 2.347 138 E HA 0.231 4.581 4.350 0.000 0.000 0.196 138 E C 1.265 177.854 176.600 -0.019 0.000 1.008 138 E CA 0.007 56.397 56.400 -0.017 0.000 0.852 138 E CB -0.044 29.647 29.700 -0.014 0.000 0.783 138 E HN 0.315 nan 8.360 nan 0.000 0.505 139 A N 1.241 124.048 122.820 -0.023 0.000 2.354 139 A HA 0.128 4.448 4.320 0.000 0.000 0.281 139 A C 0.580 178.150 177.584 -0.023 0.000 1.174 139 A CA -0.346 51.676 52.037 -0.025 0.000 0.828 139 A CB 0.506 19.488 19.000 -0.031 0.000 1.099 139 A HN 0.166 nan 8.150 nan 0.000 0.516 140 K N 1.665 122.052 120.400 -0.022 0.000 2.044 140 K HA -0.060 4.261 4.320 0.000 0.000 0.204 140 K C 0.199 176.786 176.600 -0.021 0.000 1.049 140 K CA 0.950 57.225 56.287 -0.020 0.000 0.945 140 K CB -0.097 32.392 32.500 -0.018 0.000 0.724 140 K HN 0.777 nan 8.250 nan 0.000 0.440 141 D N 1.839 122.225 120.400 -0.024 0.000 2.382 141 D HA -0.049 4.591 4.640 0.000 0.000 0.259 141 D C 0.431 176.715 176.300 -0.026 0.000 1.224 141 D CA 0.133 54.118 54.000 -0.026 0.000 0.894 141 D CB 0.574 41.356 40.800 -0.029 0.000 1.127 141 D HN 0.034 nan 8.370 nan 0.000 0.487 142 D N 3.401 123.787 120.400 -0.024 0.000 2.126 142 D HA -0.200 4.441 4.640 0.000 0.000 0.190 142 D C 1.065 177.349 176.300 -0.026 0.000 1.001 142 D CA 1.187 55.173 54.000 -0.024 0.000 0.841 142 D CB 0.075 40.863 40.800 -0.021 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.111 120.495 120.400 -0.026 0.000 2.133 143 D HA -0.114 4.527 4.640 0.000 0.000 0.195 143 D C 2.081 178.362 176.300 -0.032 0.000 0.997 143 D CA 1.237 55.220 54.000 -0.028 0.000 0.840 143 D CB -0.605 40.178 40.800 -0.028 0.000 0.947 143 D HN 0.184 nan 8.370 nan 0.000 0.452 144 T N 0.599 115.132 114.554 -0.036 0.000 2.746 144 T HA -0.100 4.250 4.350 0.000 0.000 0.267 144 T C 2.010 176.683 174.700 -0.045 0.000 1.039 144 T CA 1.437 63.511 62.100 -0.043 0.000 1.142 144 T CB -0.295 68.547 68.868 -0.043 0.000 0.866 144 T HN 0.212 nan 8.240 nan 0.000 0.444 145 A N 1.629 124.426 122.820 -0.038 0.000 1.908 145 A HA -0.182 4.138 4.320 0.000 0.000 0.218 145 A C 2.102 179.662 177.584 -0.039 0.000 1.181 145 A CA 2.148 54.163 52.037 -0.038 0.000 0.627 145 A CB -0.898 18.083 19.000 -0.031 0.000 0.818 145 A HN 0.501 nan 8.150 nan 0.000 0.445 146 D N -0.151 120.229 120.400 -0.033 0.000 2.092 146 D HA -0.148 4.492 4.640 0.000 0.000 0.193 146 D C 1.755 178.037 176.300 -0.030 0.000 0.994 146 D CA 1.613 55.595 54.000 -0.029 0.000 0.828 146 D CB -0.248 40.538 40.800 -0.022 0.000 0.963 146 D HN 0.473 nan 8.370 nan 0.000 0.450 147 I N 0.069 120.620 120.570 -0.032 0.000 2.151 147 I HA -0.292 3.878 4.170 0.000 0.000 0.243 147 I C 2.372 178.455 176.117 -0.057 0.000 1.080 147 I CA 0.884 62.166 61.300 -0.030 0.000 1.339 147 I CB -0.291 37.681 38.000 -0.046 0.000 1.039 147 I HN 0.154 nan 8.210 nan 0.000 0.409 148 L N -0.230 120.948 121.223 -0.077 0.000 2.141 148 L HA -0.166 4.174 4.340 0.000 0.000 0.209 148 L C 2.574 179.390 176.870 -0.091 0.000 1.094 148 L CA 1.288 56.071 54.840 -0.095 0.000 0.763 148 L CB -0.898 41.116 42.059 -0.075 0.000 0.908 148 L HN 0.266 nan 8.230 nan 0.000 0.437 149 T N 0.002 114.514 114.554 -0.071 0.000 2.777 149 T HA -0.138 4.212 4.350 0.000 0.000 0.266 149 T C 2.081 176.728 174.700 -0.089 0.000 1.040 149 T CA 1.287 63.345 62.100 -0.071 0.000 1.141 149 T CB -0.208 68.629 68.868 -0.051 0.000 0.868 149 T HN 0.433 nan 8.240 nan 0.000 0.444 150 A N 1.526 124.307 122.820 -0.065 0.000 1.902 150 A HA 0.118 4.438 4.320 0.000 0.000 0.217 150 A C 2.635 180.100 177.584 -0.198 0.000 1.181 150 A CA 1.909 53.927 52.037 -0.033 0.000 0.623 150 A CB -1.116 17.933 19.000 0.081 0.000 0.818 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 A N -0.906 121.682 122.820 -0.385 0.000 1.898 151 A HA -0.076 4.244 4.320 0.000 0.000 0.216 151 A C 2.489 179.830 177.584 -0.405 0.000 1.181 151 A CA 2.124 53.674 52.037 -0.811 0.000 0.620 151 A CB -1.011 17.720 19.000 -0.449 0.000 0.819 151 A HN 0.598 nan 8.150 nan 0.000 0.442 152 S N -0.628 114.943 115.700 -0.216 0.000 2.359 152 S HA -0.250 4.220 4.470 0.000 0.000 0.224 152 S C 2.196 176.665 174.600 -0.217 0.000 1.035 152 S CA 1.847 59.950 58.200 -0.163 0.000 1.018 152 S CB -0.372 62.765 63.200 -0.105 0.000 0.876 152 S HN 0.558 nan 8.310 nan 0.000 0.448 153 R N 0.746 121.124 120.500 -0.204 0.000 2.119 153 R HA -0.119 4.221 4.340 0.000 0.000 0.246 153 R C 1.843 177.961 176.300 -0.305 0.000 1.146 153 R CA 2.227 58.209 56.100 -0.197 0.000 0.962 153 R CB -0.440 29.778 30.300 -0.137 0.000 0.863 153 R HN 0.410 nan 8.270 nan 0.000 0.442 154 D N -0.451 119.697 120.400 -0.420 0.000 2.123 154 D HA -0.092 4.549 4.640 0.000 0.000 0.200 154 D C 1.840 177.413 176.300 -1.212 0.000 0.976 154 D CA 0.915 54.447 54.000 -0.780 0.000 0.831 154 D CB -0.075 40.358 40.800 -0.612 0.000 0.974 154 D HN 0.151 nan 8.370 nan 0.000 0.469 155 L N 0.854 121.634 121.223 -0.738 0.000 2.083 155 L HA -0.166 4.174 4.340 0.000 0.000 0.209 155 L C 1.791 178.485 176.870 -0.293 0.000 1.083 155 L CA 1.255 55.797 54.840 -0.496 0.000 0.752 155 L CB -0.170 41.708 42.059 -0.302 0.000 0.899 155 L HN -0.094 nan 8.230 nan 0.000 0.433 156 D N -0.624 119.625 120.400 -0.253 0.000 2.144 156 D HA -0.198 4.442 4.640 0.000 0.000 0.200 156 D C 2.131 178.386 176.300 -0.075 0.000 0.978 156 D CA 0.934 54.862 54.000 -0.121 0.000 0.833 156 D CB -0.014 40.714 40.800 -0.119 0.000 0.961 156 D HN 0.247 nan 8.370 nan 0.000 0.470 157 K N -0.229 120.041 120.400 -0.216 0.000 2.057 157 K HA -0.123 4.197 4.320 0.000 0.000 0.206 157 K C 1.847 178.389 176.600 -0.096 0.000 1.050 157 K CA 0.860 57.081 56.287 -0.110 0.000 0.935 157 K CB -0.087 32.242 32.500 -0.286 0.000 0.715 157 K HN -0.040 nan 8.250 nan 0.000 0.439 158 F N 1.346 121.058 119.950 -0.397 0.000 2.134 158 F HA -0.148 4.379 4.527 0.000 0.000 0.299 158 F C 2.196 177.836 175.800 -0.268 0.000 1.097 158 F CA 0.466 58.047 58.000 -0.699 0.000 1.264 158 F CB -1.281 37.068 39.000 -1.086 0.000 1.001 158 F HN 0.073 nan 8.300 nan 0.000 0.479 159 L N -0.230 121.057 121.223 0.106 0.000 2.013 159 L HA -0.232 4.108 4.340 0.000 0.000 0.212 159 L C 2.290 179.284 176.870 0.207 0.000 1.073 159 L CA 1.855 56.778 54.840 0.138 0.000 0.753 159 L CB -1.300 40.848 42.059 0.148 0.000 0.890 159 L HN 0.335 nan 8.230 nan 0.000 0.432 160 W N -0.425 120.912 121.300 0.063 0.000 2.338 160 W HA -0.266 4.394 4.660 0.000 0.000 0.304 160 W C 2.210 178.903 176.519 0.289 0.000 1.212 160 W CA 1.555 58.977 57.345 0.127 0.000 1.264 160 W CB -0.775 28.735 29.460 0.082 0.000 1.142 160 W HN 0.181 nan 8.180 nan 0.000 0.512 161 F N 0.542 120.367 119.950 -0.208 0.000 2.171 161 F HA -0.154 4.373 4.527 0.000 0.000 0.300 161 F C 2.354 178.069 175.800 -0.141 0.000 1.090 161 F CA 1.303 59.113 58.000 -0.317 0.000 1.293 161 F CB -1.262 37.757 39.000 0.032 0.000 1.013 161 F HN -0.108 nan 8.300 nan 0.000 0.486 162 I N -0.343 120.324 120.570 0.161 0.000 2.133 162 I HA -0.272 3.898 4.170 0.000 0.000 0.238 162 I C 2.292 178.423 176.117 0.024 0.000 1.074 162 I CA 1.358 62.689 61.300 0.052 0.000 1.342 162 I CB -0.556 37.431 38.000 -0.022 0.000 1.053 162 I HN 0.093 nan 8.210 nan 0.000 0.404 163 E N 0.667 120.903 120.200 0.060 0.000 2.085 163 E HA -0.204 4.146 4.350 0.000 0.000 0.194 163 E C 2.195 178.820 176.600 0.042 0.000 0.994 163 E CA 1.655 58.098 56.400 0.072 0.000 0.801 163 E CB -0.123 29.655 29.700 0.130 0.000 0.743 163 E HN 0.351 nan 8.360 nan 0.000 0.453 164 S N 0.872 116.570 115.700 -0.002 0.000 2.500 164 S HA -0.060 4.410 4.470 0.000 0.000 0.239 164 S C 1.297 175.847 174.600 -0.083 0.000 0.989 164 S CA 0.490 58.658 58.200 -0.053 0.000 0.951 164 S CB -0.082 62.985 63.200 -0.221 0.000 0.759 164 S HN 0.252 nan 8.310 nan 0.000 0.523 165 N N 0.607 119.259 118.700 -0.080 0.000 2.299 165 N HA 0.225 4.965 4.740 0.000 0.000 0.187 165 N C 0.034 175.526 175.510 -0.029 0.000 1.099 165 N CA 0.120 53.123 53.050 -0.078 0.000 0.867 165 N CB 0.339 38.764 38.487 -0.103 0.000 0.974 165 N HN 0.388 nan 8.380 nan 0.000 0.477 166 I N 2.135 122.702 120.570 -0.005 0.000 2.471 166 I HA 0.002 4.172 4.170 0.000 0.000 0.286 166 I C 0.926 177.051 176.117 0.013 0.000 1.079 166 I CA -0.003 61.306 61.300 0.014 0.000 1.398 166 I CB 0.653 38.670 38.000 0.029 0.000 1.403 166 I HN -0.079 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.407 56.400 0.012 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440