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_A 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 0.000 174.712 174.700 0.020 0.000 1.109 12 T CA 0.000 62.113 62.100 0.021 0.000 1.349 12 T CB 0.000 68.884 68.868 0.026 0.000 0.612 13 N N 0.646 119.355 118.700 0.016 0.000 2.884 13 N HA -0.166 4.574 4.740 0.000 0.000 0.210 13 N C -0.405 175.112 175.510 0.012 0.000 0.941 13 N CA 1.653 54.710 53.050 0.012 0.000 1.131 13 N CB -1.236 37.256 38.487 0.009 0.000 0.965 13 N HN 0.581 nan 8.380 nan 0.000 0.591 14 L N 0.918 122.151 121.223 0.017 0.000 2.333 14 L HA 0.581 4.921 4.340 0.000 0.000 0.263 14 L C -0.123 176.764 176.870 0.028 0.000 1.014 14 L CA -0.999 53.849 54.840 0.014 0.000 0.820 14 L CB 1.586 43.650 42.059 0.007 0.000 1.352 14 L HN -0.113 nan 8.230 nan 0.000 0.421 15 L N 0.677 121.912 121.223 0.021 0.000 2.399 15 L HA 0.309 4.649 4.340 0.000 0.000 0.266 15 L C -0.364 176.538 176.870 0.053 0.000 1.114 15 L CA 0.089 54.955 54.840 0.044 0.000 0.804 15 L CB 0.360 42.434 42.059 0.026 0.000 1.146 15 L HN 0.301 nan 8.230 nan 0.000 0.451 16 Y N 0.928 121.225 120.300 -0.004 0.000 2.411 16 Y HA 0.419 4.969 4.550 0.000 0.000 0.333 16 Y C 0.216 176.113 175.900 -0.005 0.000 1.186 16 Y CA 0.489 58.587 58.100 -0.004 0.000 1.381 16 Y CB 0.907 39.364 38.460 -0.004 0.000 1.273 16 Y HN 0.628 nan 8.280 nan 0.000 0.546 17 T N 5.821 119.682 114.554 -1.156 0.000 3.159 17 T HA 0.267 4.617 4.350 0.000 0.000 0.343 17 T C 0.160 174.343 174.700 -0.862 0.000 1.364 17 T CA -0.800 60.808 62.100 -0.820 0.000 1.102 17 T CB 0.990 69.656 68.868 -0.337 0.000 1.263 17 T HN 0.848 nan 8.240 nan 0.000 0.477 18 R N 1.909 122.091 120.500 -0.530 0.000 2.293 18 R HA 0.017 4.357 4.340 0.000 0.000 0.219 18 R C 0.999 177.201 176.300 -0.164 0.000 1.091 18 R CA 0.184 56.138 56.100 -0.243 0.000 1.004 18 R CB -0.129 30.126 30.300 -0.075 0.000 0.865 18 R HN 0.459 nan 8.270 nan 0.000 0.469 19 N N 2.752 121.344 118.700 -0.181 0.000 2.440 19 N HA -0.096 4.644 4.740 0.000 0.000 0.265 19 N C -0.513 174.937 175.510 -0.101 0.000 1.239 19 N CA 0.380 53.362 53.050 -0.114 0.000 0.909 19 N CB 0.765 39.188 38.487 -0.108 0.000 1.066 19 N HN 0.130 nan 8.380 nan 0.000 0.474 20 D N 2.872 123.234 120.400 -0.062 0.000 2.889 20 D HA 0.054 4.694 4.640 0.000 0.000 0.243 20 D C -0.155 176.125 176.300 -0.033 0.000 1.270 20 D CA -0.399 53.575 54.000 -0.042 0.000 0.838 20 D CB -0.321 40.465 40.800 -0.023 0.000 1.040 20 D HN 0.020 nan 8.370 nan 0.000 0.480 21 V N 1.387 121.278 119.914 -0.040 0.000 2.583 21 V HA 0.164 4.284 4.120 0.000 0.000 0.287 21 V C 1.039 177.118 176.094 -0.025 0.000 1.051 21 V CA -0.777 61.505 62.300 -0.031 0.000 1.010 21 V CB 1.044 32.847 31.823 -0.034 0.000 0.988 21 V HN 0.520 nan 8.190 nan 0.000 0.478 22 S N 2.446 118.136 115.700 -0.017 0.000 2.561 22 S HA -0.055 4.415 4.470 0.000 0.000 0.294 22 S C 0.700 175.293 174.600 -0.012 0.000 1.294 22 S CA -0.080 58.113 58.200 -0.011 0.000 1.055 22 S CB 0.226 63.421 63.200 -0.009 0.000 0.819 22 S HN 0.755 nan 8.310 nan 0.000 0.503 23 D N 2.208 122.604 120.400 -0.006 0.000 2.182 23 D HA -0.099 4.541 4.640 0.000 0.000 0.201 23 D C 2.014 178.310 176.300 -0.006 0.000 0.986 23 D CA 1.585 55.583 54.000 -0.005 0.000 0.847 23 D CB -0.357 40.445 40.800 0.004 0.000 0.942 23 D HN 0.606 nan 8.370 nan 0.000 0.467 24 S N 0.114 115.811 115.700 -0.006 0.000 2.351 24 S HA -0.231 4.239 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 1.322 59.518 58.200 -0.006 0.000 1.031 24 S CB -0.170 63.026 63.200 -0.006 0.000 0.928 24 S HN 0.235 nan 8.310 nan 0.000 0.433 25 E N 0.553 120.745 120.200 -0.013 0.000 2.106 25 E HA -0.113 4.237 4.350 0.000 0.000 0.192 25 E C 2.347 178.935 176.600 -0.019 0.000 0.984 25 E CA 0.918 57.308 56.400 -0.016 0.000 0.806 25 E CB -0.094 29.595 29.700 -0.018 0.000 0.750 25 E HN 0.515 nan 8.360 nan 0.000 0.458 26 K N 1.094 121.482 120.400 -0.020 0.000 2.001 26 K HA -0.199 4.121 4.320 0.000 0.000 0.214 26 K C 2.146 178.734 176.600 -0.020 0.000 1.050 26 K CA 1.470 57.743 56.287 -0.024 0.000 0.934 26 K CB -0.120 32.364 32.500 -0.025 0.000 0.718 26 K HN -0.000 nan 8.250 nan 0.000 0.443 27 K N 0.334 120.726 120.400 -0.015 0.000 2.032 27 K HA -0.152 4.169 4.320 0.000 0.000 0.209 27 K C 2.300 178.893 176.600 -0.013 0.000 1.048 27 K CA 1.359 57.639 56.287 -0.012 0.000 0.927 27 K CB -0.232 32.263 32.500 -0.007 0.000 0.712 27 K HN 0.167 nan 8.250 nan 0.000 0.441 28 A N 1.123 123.935 122.820 -0.013 0.000 1.883 28 A HA -0.174 4.146 4.320 0.000 0.000 0.217 28 A C 2.304 179.877 177.584 -0.018 0.000 1.186 28 A CA 2.192 54.220 52.037 -0.014 0.000 0.624 28 A CB -1.050 17.941 19.000 -0.014 0.000 0.822 28 A HN 0.280 nan 8.150 nan 0.000 0.444 29 T N -0.293 114.248 114.554 -0.022 0.000 2.708 29 T HA -0.121 4.229 4.350 0.000 0.000 0.266 29 T C 1.879 176.561 174.700 -0.030 0.000 1.037 29 T CA 1.555 63.639 62.100 -0.028 0.000 1.146 29 T CB -0.537 68.313 68.868 -0.031 0.000 0.865 29 T HN 0.138 nan 8.240 nan 0.000 0.435 30 V N 1.480 121.378 119.914 -0.027 0.000 2.380 30 V HA -0.217 3.903 4.120 0.000 0.000 0.251 30 V C 2.528 178.608 176.094 -0.023 0.000 1.063 30 V CA 1.894 64.178 62.300 -0.026 0.000 1.055 30 V CB -0.552 31.258 31.823 -0.021 0.000 0.657 30 V HN 0.557 nan 8.190 nan 0.000 0.455 31 E N -0.441 119.748 120.200 -0.019 0.000 2.072 31 E HA -0.219 4.132 4.350 0.000 0.000 0.190 31 E C 2.176 178.766 176.600 -0.017 0.000 0.982 31 E CA 1.172 57.563 56.400 -0.015 0.000 0.803 31 E CB -0.062 29.631 29.700 -0.010 0.000 0.755 31 E HN 0.447 nan 8.360 nan 0.000 0.453 32 L N 1.070 122.280 121.223 -0.022 0.000 2.017 32 L HA -0.156 4.184 4.340 0.000 0.000 0.208 32 L C 2.092 178.940 176.870 -0.037 0.000 1.073 32 L CA 1.532 56.357 54.840 -0.025 0.000 0.745 32 L CB -0.560 41.482 42.059 -0.029 0.000 0.894 32 L HN 0.188 nan 8.230 nan 0.000 0.432 33 L N -0.431 120.763 121.223 -0.048 0.000 1.994 33 L HA -0.233 4.107 4.340 0.000 0.000 0.208 33 L C 2.426 179.260 176.870 -0.061 0.000 1.071 33 L CA 1.499 56.297 54.840 -0.070 0.000 0.745 33 L CB -0.894 41.124 42.059 -0.069 0.000 0.892 33 L HN 0.365 nan 8.230 nan 0.000 0.431 34 N N 0.040 118.717 118.700 -0.039 0.000 2.192 34 N HA -0.229 4.511 4.740 0.000 0.000 0.188 34 N C 1.938 177.441 175.510 -0.011 0.000 1.013 34 N CA 1.234 54.270 53.050 -0.024 0.000 0.863 34 N CB -0.220 38.259 38.487 -0.014 0.000 0.990 34 N HN 0.296 nan 8.380 nan 0.000 0.430 35 R N 0.783 121.277 120.500 -0.009 0.000 2.081 35 R HA -0.064 4.276 4.340 0.000 0.000 0.235 35 R C 1.914 178.230 176.300 0.026 0.000 1.131 35 R CA 1.119 57.224 56.100 0.008 0.000 0.960 35 R CB 0.155 30.458 30.300 0.005 0.000 0.856 35 R HN 0.195 nan 8.270 nan 0.000 0.436 36 Q N -0.128 119.673 119.800 0.000 0.000 2.083 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 36 Q C 2.254 178.275 176.000 0.035 0.000 0.969 36 Q CA 1.215 57.029 55.803 0.018 0.000 0.838 36 Q CB -0.284 28.367 28.738 -0.145 0.000 0.900 36 Q HN 0.227 nan 8.270 nan 0.000 0.436 37 V N 1.640 121.526 119.914 -0.047 0.000 2.282 37 V HA -0.277 3.843 4.120 0.000 0.000 0.249 37 V C 2.370 178.508 176.094 0.074 0.000 1.057 37 V CA 1.628 63.919 62.300 -0.015 0.000 1.032 37 V CB -0.602 31.202 31.823 -0.031 0.000 0.645 37 V HN 0.277 nan 8.190 nan 0.000 0.447 38 I N -0.554 120.051 120.570 0.060 0.000 2.179 38 I HA -0.336 3.834 4.170 0.000 0.000 0.242 38 I C 2.650 178.818 176.117 0.084 0.000 1.088 38 I CA 2.041 63.377 61.300 0.061 0.000 1.357 38 I CB -0.415 37.609 38.000 0.041 0.000 1.051 38 I HN 0.389 nan 8.210 nan 0.000 0.409 39 Q N 0.534 120.403 119.800 0.115 0.000 2.050 39 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 39 Q C 2.250 178.307 176.000 0.094 0.000 0.980 39 Q CA 1.911 57.775 55.803 0.101 0.000 0.840 39 Q CB -0.048 28.770 28.738 0.133 0.000 0.898 39 Q HN 0.328 nan 8.270 nan 0.000 0.424 40 F N 0.451 120.368 119.950 -0.054 0.000 2.146 40 F HA -0.142 4.385 4.527 0.000 0.000 0.298 40 F C 2.066 177.838 175.800 -0.045 0.000 1.096 40 F CA 0.909 58.874 58.000 -0.059 0.000 1.275 40 F CB -0.298 38.683 39.000 -0.031 0.000 1.008 40 F HN 0.102 nan 8.300 nan 0.000 0.480 41 I N -0.233 120.435 120.570 0.164 0.000 2.208 41 I HA -0.314 3.856 4.170 0.000 0.000 0.245 41 I C 2.172 178.307 176.117 0.029 0.000 1.097 41 I CA 1.875 63.224 61.300 0.082 0.000 1.363 41 I CB -0.479 37.560 38.000 0.066 0.000 1.051 41 I HN 0.082 nan 8.210 nan 0.000 0.413 42 D N 0.869 121.281 120.400 0.020 0.000 2.144 42 D HA -0.181 4.459 4.640 0.000 0.000 0.200 42 D C 2.003 178.271 176.300 -0.054 0.000 0.978 42 D CA 0.916 54.914 54.000 -0.004 0.000 0.833 42 D CB 0.032 40.837 40.800 0.009 0.000 0.961 42 D HN 0.118 nan 8.370 nan 0.000 0.470 43 L N 0.294 121.449 121.223 -0.114 0.000 2.093 43 L HA -0.097 4.243 4.340 0.000 0.000 0.208 43 L C 2.297 179.065 176.870 -0.169 0.000 1.085 43 L CA 1.982 56.692 54.840 -0.218 0.000 0.755 43 L CB -0.817 40.969 42.059 -0.456 0.000 0.904 43 L HN 0.148 nan 8.230 nan 0.000 0.435 44 S N -1.231 114.403 115.700 -0.110 0.000 2.383 44 S HA -0.159 4.311 4.470 0.000 0.000 0.227 44 S C 2.033 176.566 174.600 -0.113 0.000 1.026 44 S CA 1.257 59.411 58.200 -0.077 0.000 0.981 44 S CB -0.862 62.326 63.200 -0.019 0.000 0.818 44 S HN 0.477 nan 8.310 nan 0.000 0.472 45 L N 0.658 121.831 121.223 -0.084 0.000 2.056 45 L HA 0.016 4.356 4.340 0.000 0.000 0.207 45 L C 2.649 179.423 176.870 -0.160 0.000 1.078 45 L CA 1.308 56.096 54.840 -0.087 0.000 0.749 45 L CB -0.581 41.470 42.059 -0.014 0.000 0.901 45 L HN 0.312 nan 8.230 nan 0.000 0.433 46 I N -0.546 119.930 120.570 -0.156 0.000 2.286 46 I HA -0.271 3.899 4.170 0.000 0.000 0.248 46 I C 2.492 178.395 176.117 -0.357 0.000 1.115 46 I CA 1.389 62.526 61.300 -0.273 0.000 1.392 46 I CB -0.457 37.435 38.000 -0.180 0.000 1.065 46 I HN 0.266 nan 8.210 nan 0.000 0.418 47 T N 0.583 115.013 114.554 -0.207 0.000 2.720 47 T HA -0.178 4.173 4.350 0.000 0.000 0.268 47 T C 1.993 176.475 174.700 -0.363 0.000 1.037 47 T CA 1.153 63.153 62.100 -0.166 0.000 1.144 47 T CB -0.102 68.742 68.868 -0.040 0.000 0.864 47 T HN 0.163 nan 8.240 nan 0.000 0.444 48 K N 0.857 120.950 120.400 -0.511 0.000 2.097 48 K HA 0.024 4.344 4.320 0.000 0.000 0.205 48 K C 2.526 178.561 176.600 -0.943 0.000 1.050 48 K CA 0.774 56.502 56.287 -0.932 0.000 0.938 48 K CB -0.339 31.457 32.500 -1.174 0.000 0.718 48 K HN 0.288 nan 8.250 nan 0.000 0.442 49 Q N 0.355 119.843 119.800 -0.521 0.000 2.030 49 Q HA -0.118 4.223 4.340 0.000 0.000 0.204 49 Q C 2.031 177.953 176.000 -0.130 0.000 0.986 49 Q CA 1.869 57.583 55.803 -0.148 0.000 0.843 49 Q CB -0.244 28.397 28.738 -0.162 0.000 0.904 49 Q HN 0.283 nan 8.270 nan 0.000 0.420 50 A N -0.265 122.352 122.820 -0.338 0.000 1.873 50 A HA -0.231 4.089 4.320 0.000 0.000 0.215 50 A C 1.916 179.289 177.584 -0.352 0.000 1.186 50 A CA 1.947 53.755 52.037 -0.381 0.000 0.616 50 A CB -0.989 17.896 19.000 -0.192 0.000 0.823 50 A HN 0.607 nan 8.150 nan 0.000 0.442 51 H N -1.651 117.205 119.070 -0.357 0.000 2.289 51 H HA -0.230 4.326 4.556 0.000 0.000 0.296 51 H C 1.826 177.192 175.328 0.064 0.000 1.091 51 H CA 2.555 58.441 56.048 -0.270 0.000 1.274 51 H CB -0.264 29.179 29.762 -0.532 0.000 1.364 51 H HN 0.611 nan 8.280 nan 0.000 0.490 52 W N 0.628 121.931 121.300 0.005 0.000 2.418 52 W HA 0.006 4.667 4.660 0.000 0.000 0.292 52 W C 1.072 177.617 176.519 0.044 0.000 1.213 52 W CA 0.719 58.074 57.345 0.016 0.000 1.283 52 W CB -0.520 28.990 29.460 0.084 0.000 1.119 52 W HN 0.376 nan 8.180 nan 0.000 0.542 53 N N 0.381 119.246 118.700 0.276 0.000 2.279 53 N HA 0.066 4.806 4.740 0.000 0.000 0.226 53 N C 0.378 176.058 175.510 0.283 0.000 1.126 53 N CA 0.184 53.408 53.050 0.289 0.000 0.846 53 N CB -0.012 38.693 38.487 0.363 0.000 1.050 53 N HN 0.209 nan 8.380 nan 0.000 0.502 54 M N -0.381 119.300 119.600 0.135 0.000 2.342 54 M HA 0.528 5.008 4.480 0.000 0.000 0.332 54 M C -0.376 176.084 176.300 0.266 0.000 1.166 54 M CA -0.305 55.136 55.300 0.235 0.000 1.086 54 M CB 1.557 34.238 32.600 0.136 0.000 1.541 54 M HN -0.237 nan 8.290 nan 0.000 0.462 55 R N 0.390 121.026 120.500 0.228 0.000 2.680 55 R HA 0.831 5.171 4.340 0.000 0.000 0.269 55 R C -0.712 175.646 176.300 0.096 0.000 1.026 55 R CA -0.266 55.848 56.100 0.024 0.000 0.889 55 R CB 2.403 32.666 30.300 -0.063 0.000 1.241 55 R HN 1.173 nan 8.270 nan 0.000 0.463 56 G N 0.471 109.296 108.800 0.042 0.000 2.331 56 G HA2 0.232 4.192 3.960 0.000 0.000 0.479 56 G HA3 0.232 4.192 3.960 0.000 0.000 0.479 56 G C -1.191 173.765 174.900 0.094 0.000 1.262 56 G CA -0.584 44.554 45.100 0.063 0.000 1.029 56 G HN 0.761 nan 8.290 nan 0.000 0.487 57 A N -0.167 122.693 122.820 0.067 0.000 2.565 57 A HA 0.472 4.792 4.320 0.000 0.000 0.237 57 A C 1.320 178.945 177.584 0.068 0.000 1.053 57 A CA 1.786 53.857 52.037 0.056 0.000 0.755 57 A CB -0.259 18.760 19.000 0.033 0.000 0.980 57 A HN 2.581 nan 8.150 nan 0.000 0.506 58 N N 0.088 118.820 118.700 0.053 0.000 2.747 58 N HA -0.242 4.498 4.740 0.000 0.000 0.249 58 N C 0.007 175.534 175.510 0.028 0.000 1.107 58 N CA 1.454 54.515 53.050 0.018 0.000 0.707 58 N CB -1.881 36.595 38.487 -0.018 0.000 1.054 58 N HN 0.805 nan 8.380 nan 0.000 0.555 59 F N 0.448 120.378 119.950 -0.033 0.000 2.051 59 F HA -0.056 4.471 4.527 0.000 0.000 0.296 59 F C 2.084 177.866 175.800 -0.029 0.000 1.122 59 F CA 1.739 59.717 58.000 -0.037 0.000 1.201 59 F CB -0.543 38.420 39.000 -0.060 0.000 0.978 59 F HN 0.182 nan 8.300 nan 0.000 0.472 60 I N 1.308 121.669 120.570 -0.348 0.000 2.163 60 I HA -0.234 3.936 4.170 0.000 0.000 0.243 60 I C 2.443 178.370 176.117 -0.316 0.000 1.085 60 I CA 1.839 62.876 61.300 -0.438 0.000 1.347 60 I CB -1.232 36.739 38.000 -0.048 0.000 1.044 60 I HN 0.275 nan 8.210 nan 0.000 0.408 61 A N -0.659 122.036 122.820 -0.209 0.000 1.933 61 A HA -0.137 4.183 4.320 0.000 0.000 0.218 61 A C 2.388 179.819 177.584 -0.256 0.000 1.175 61 A CA 2.067 53.984 52.037 -0.199 0.000 0.628 61 A CB -1.178 17.723 19.000 -0.165 0.000 0.814 61 A HN 0.334 nan 8.150 nan 0.000 0.444 62 V N -0.677 119.081 119.914 -0.260 0.000 2.379 62 V HA -0.233 3.887 4.120 0.000 0.000 0.245 62 V C 2.425 178.340 176.094 -0.297 0.000 1.044 62 V CA 2.358 64.498 62.300 -0.267 0.000 1.036 62 V CB -0.954 30.762 31.823 -0.179 0.000 0.664 62 V HN 0.843 nan 8.190 nan 0.000 0.453 63 H N 1.020 119.791 119.070 -0.497 0.000 2.289 63 H HA -0.209 4.347 4.556 0.000 0.000 0.296 63 H C 2.270 177.476 175.328 -0.203 0.000 1.091 63 H CA 2.540 58.304 56.048 -0.473 0.000 1.274 63 H CB -0.022 29.133 29.762 -1.011 0.000 1.364 63 H HN 0.541 nan 8.280 nan 0.000 0.490 64 E N -0.178 119.860 120.200 -0.270 0.000 2.072 64 E HA -0.175 4.176 4.350 0.000 0.000 0.191 64 E C 2.445 178.825 176.600 -0.367 0.000 0.985 64 E CA 0.958 57.197 56.400 -0.269 0.000 0.801 64 E CB -0.161 29.442 29.700 -0.162 0.000 0.750 64 E HN 0.543 nan 8.360 nan 0.000 0.452 65 M N 1.109 120.456 119.600 -0.421 0.000 2.082 65 M HA -0.232 4.248 4.480 0.000 0.000 0.258 65 M C 2.141 177.831 176.300 -1.017 0.000 1.069 65 M CA 1.617 56.543 55.300 -0.623 0.000 1.102 65 M CB -0.111 32.124 32.600 -0.608 0.000 1.336 65 M HN 0.111 nan 8.290 nan 0.000 0.404 66 L N 0.095 120.802 121.223 -0.859 0.000 2.042 66 L HA -0.265 4.075 4.340 0.000 0.000 0.210 66 L C 2.138 178.615 176.870 -0.654 0.000 1.076 66 L CA 1.865 56.219 54.840 -0.810 0.000 0.749 66 L CB -0.983 40.804 42.059 -0.454 0.000 0.893 66 L HN 0.422 nan 8.230 nan 0.000 0.432 67 D N -0.029 119.975 120.400 -0.659 0.000 2.144 67 D HA -0.152 4.488 4.640 0.000 0.000 0.199 67 D C 2.146 178.224 176.300 -0.369 0.000 0.984 67 D CA 1.343 54.974 54.000 -0.616 0.000 0.834 67 D CB -0.040 40.409 40.800 -0.585 0.000 0.955 67 D HN 0.228 nan 8.370 nan 0.000 0.465 68 G N -0.715 107.873 108.800 -0.353 0.000 2.418 68 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 68 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 68 G C 1.601 176.448 174.900 -0.089 0.000 1.158 68 G CA 0.315 45.301 45.100 -0.190 0.000 0.771 68 G HN 0.361 nan 8.290 nan 0.000 0.545 69 F N 0.453 120.147 119.950 -0.427 0.000 2.095 69 F HA -0.113 4.414 4.527 0.000 0.000 0.298 69 F C 3.004 178.691 175.800 -0.188 0.000 1.104 69 F CA 0.902 58.551 58.000 -0.585 0.000 1.232 69 F CB -0.106 38.540 39.000 -0.589 0.000 0.987 69 F HN 0.037 nan 8.300 nan 0.000 0.475 70 R N 0.982 121.489 120.500 0.012 0.000 2.096 70 R HA -0.170 4.170 4.340 0.000 0.000 0.240 70 R C 1.959 178.272 176.300 0.021 0.000 1.139 70 R CA 2.270 58.358 56.100 -0.021 0.000 0.952 70 R CB -1.066 29.133 30.300 -0.167 0.000 0.854 70 R HN 0.179 nan 8.270 nan 0.000 0.436 71 T N 0.924 115.475 114.554 -0.004 0.000 2.684 71 T HA -0.138 4.212 4.350 0.000 0.000 0.267 71 T C 1.845 176.589 174.700 0.074 0.000 1.036 71 T CA 1.744 63.855 62.100 0.018 0.000 1.148 71 T CB -0.356 68.511 68.868 -0.003 0.000 0.863 71 T HN 0.478 nan 8.240 nan 0.000 0.436 72 A N 1.150 124.061 122.820 0.151 0.000 1.902 72 A HA -0.002 4.318 4.320 0.000 0.000 0.217 72 A C 2.209 179.983 177.584 0.317 0.000 1.181 72 A CA 1.115 53.296 52.037 0.240 0.000 0.623 72 A CB -0.820 18.489 19.000 0.515 0.000 0.818 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N -0.026 121.416 121.223 0.366 0.000 2.013 73 L HA -0.178 4.162 4.340 0.000 0.000 0.212 73 L C 2.430 179.493 176.870 0.322 0.000 1.073 73 L CA 1.639 56.710 54.840 0.385 0.000 0.753 73 L CB -0.756 41.427 42.059 0.207 0.000 0.890 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 I N -0.724 119.950 120.570 0.173 0.000 2.226 74 I HA -0.316 3.854 4.170 0.000 0.000 0.245 74 I C 2.043 178.201 176.117 0.067 0.000 1.100 74 I CA 1.273 62.637 61.300 0.106 0.000 1.374 74 I CB -0.373 37.659 38.000 0.054 0.000 1.057 74 I HN 0.312 nan 8.210 nan 0.000 0.413 75 D N -0.251 120.162 120.400 0.022 0.000 2.117 75 D HA -0.179 4.461 4.640 0.000 0.000 0.198 75 D C 2.108 178.358 176.300 -0.084 0.000 0.982 75 D CA 1.263 55.224 54.000 -0.066 0.000 0.828 75 D CB -0.397 40.316 40.800 -0.146 0.000 0.967 75 D HN 0.410 nan 8.370 nan 0.000 0.464 76 H N 0.803 119.900 119.070 0.045 0.000 2.321 76 H HA -0.049 4.507 4.556 0.000 0.000 0.300 76 H C 2.414 177.653 175.328 -0.148 0.000 1.087 76 H CA 0.512 56.539 56.048 -0.036 0.000 1.319 76 H CB -0.573 29.212 29.762 0.038 0.000 1.379 76 H HN 0.153 nan 8.280 nan 0.000 0.501 77 L N 1.038 122.285 121.223 0.039 0.000 1.990 77 L HA -0.233 4.108 4.340 0.000 0.000 0.213 77 L C 1.818 178.655 176.870 -0.055 0.000 1.072 77 L CA 1.977 56.781 54.840 -0.060 0.000 0.755 77 L CB -0.260 41.858 42.059 0.099 0.000 0.889 77 L HN 0.077 nan 8.230 nan 0.000 0.432 78 D N -0.480 119.910 120.400 -0.016 0.000 2.149 78 D HA -0.170 4.470 4.640 0.000 0.000 0.198 78 D C 2.145 178.421 176.300 -0.040 0.000 0.990 78 D CA 1.830 55.816 54.000 -0.023 0.000 0.839 78 D CB -0.301 40.490 40.800 -0.015 0.000 0.948 78 D HN 0.428 nan 8.370 nan 0.000 0.460 79 T N 0.627 115.153 114.554 -0.046 0.000 2.746 79 T HA -0.110 4.240 4.350 0.000 0.000 0.267 79 T C 2.123 176.785 174.700 -0.063 0.000 1.039 79 T CA 0.987 63.059 62.100 -0.047 0.000 1.142 79 T CB -0.140 68.709 68.868 -0.033 0.000 0.866 79 T HN 0.174 nan 8.240 nan 0.000 0.444 80 M N 0.970 120.511 119.600 -0.099 0.000 2.117 80 M HA -0.023 4.457 4.480 0.000 0.000 0.262 80 M C 2.878 179.126 176.300 -0.087 0.000 1.065 80 M CA 1.528 56.755 55.300 -0.121 0.000 1.114 80 M CB -0.548 31.924 32.600 -0.213 0.000 1.361 80 M HN 0.299 nan 8.290 nan 0.000 0.408 81 A N 0.659 123.435 122.820 -0.073 0.000 1.883 81 A HA -0.195 4.126 4.320 0.000 0.000 0.217 81 A C 1.944 179.504 177.584 -0.041 0.000 1.186 81 A CA 1.891 53.898 52.037 -0.049 0.000 0.624 81 A CB -0.777 18.202 19.000 -0.034 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.444 82 E N -1.065 119.111 120.200 -0.039 0.000 2.118 82 E HA -0.238 4.112 4.350 0.000 0.000 0.195 82 E C 2.280 178.858 176.600 -0.037 0.000 0.992 82 E CA 1.277 57.657 56.400 -0.033 0.000 0.804 82 E CB -0.145 29.536 29.700 -0.031 0.000 0.741 82 E HN 0.450 nan 8.360 nan 0.000 0.458 83 R N 1.240 121.714 120.500 -0.044 0.000 2.081 83 R HA -0.090 4.250 4.340 0.000 0.000 0.235 83 R C 1.987 178.260 176.300 -0.044 0.000 1.131 83 R CA 1.630 57.703 56.100 -0.045 0.000 0.960 83 R CB -0.704 29.566 30.300 -0.051 0.000 0.856 83 R HN 0.155 nan 8.270 nan 0.000 0.436 84 A N -0.356 122.437 122.820 -0.044 0.000 1.877 84 A HA -0.100 4.221 4.320 0.000 0.000 0.216 84 A C 2.318 179.882 177.584 -0.034 0.000 1.186 84 A CA 1.815 53.828 52.037 -0.039 0.000 0.620 84 A CB -0.748 18.229 19.000 -0.038 0.000 0.822 84 A HN 0.180 nan 8.150 nan 0.000 0.443 85 V N -0.215 119.680 119.914 -0.031 0.000 2.515 85 V HA -0.293 3.827 4.120 0.000 0.000 0.250 85 V C 2.585 178.658 176.094 -0.035 0.000 1.058 85 V CA 2.173 64.456 62.300 -0.028 0.000 1.064 85 V CB -0.880 30.930 31.823 -0.023 0.000 0.675 85 V HN 0.636 nan 8.190 nan 0.000 0.461 86 Q N -0.350 119.427 119.800 -0.039 0.000 2.124 86 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 86 Q C 1.885 177.851 176.000 -0.056 0.000 0.977 86 Q CA 1.285 57.060 55.803 -0.046 0.000 0.850 86 Q CB -0.145 28.567 28.738 -0.043 0.000 0.901 86 Q HN 0.541 nan 8.270 nan 0.000 0.429 87 L N -0.744 120.449 121.223 -0.050 0.000 2.645 87 L HA 0.147 4.488 4.340 0.000 0.000 0.235 87 L C 0.974 177.813 176.870 -0.051 0.000 1.150 87 L CA 0.363 55.171 54.840 -0.052 0.000 0.911 87 L CB -0.171 41.863 42.059 -0.043 0.000 1.077 87 L HN 0.438 nan 8.230 nan 0.000 0.438 88 G N -0.434 108.337 108.800 -0.049 0.000 2.176 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 88 G C 0.554 175.442 174.900 -0.021 0.000 0.979 88 G CA -0.111 44.965 45.100 -0.039 0.000 0.641 88 G HN 0.520 nan 8.290 nan 0.000 0.530 89 G N -1.352 107.435 108.800 -0.022 0.000 2.510 89 G HA2 0.631 4.591 3.960 0.000 0.000 0.280 89 G HA3 0.631 4.591 3.960 0.000 0.000 0.280 89 G C -0.424 174.468 174.900 -0.012 0.000 1.386 89 G CA 0.080 45.171 45.100 -0.016 0.000 1.047 89 G HN 0.992 nan 8.290 nan 0.000 0.527 90 V N 0.481 120.390 119.914 -0.009 0.000 2.443 90 V HA 0.585 4.705 4.120 0.000 0.000 0.293 90 V C 0.493 176.582 176.094 -0.008 0.000 1.021 90 V CA -0.820 61.476 62.300 -0.006 0.000 0.848 90 V CB 1.010 32.832 31.823 -0.001 0.000 0.998 90 V HN 1.041 nan 8.190 nan 0.000 0.424 91 A N 6.481 129.295 122.820 -0.010 0.000 2.450 91 A HA 0.673 4.993 4.320 0.000 0.000 0.255 91 A C -0.394 177.187 177.584 -0.004 0.000 1.096 91 A CA -0.021 52.009 52.037 -0.011 0.000 0.778 91 A CB 0.023 19.015 19.000 -0.014 0.000 1.031 91 A HN 0.817 nan 8.150 nan 0.000 0.494 92 L N 3.104 124.326 121.223 -0.002 0.000 2.294 92 L HA 0.583 4.923 4.340 0.000 0.000 0.283 92 L C 0.994 177.870 176.870 0.009 0.000 1.015 92 L CA -0.089 54.754 54.840 0.004 0.000 0.831 92 L CB 1.770 43.832 42.059 0.005 0.000 1.217 92 L HN 0.880 nan 8.230 nan 0.000 0.420 93 G N 0.600 109.408 108.800 0.013 0.000 4.165 93 G HA2 0.071 4.031 3.960 0.000 0.000 0.287 93 G HA3 0.071 4.031 3.960 0.000 0.000 0.287 93 G C 0.351 175.264 174.900 0.023 0.000 1.019 93 G CA -0.000 45.111 45.100 0.019 0.000 0.806 93 G HN 0.512 nan 8.290 nan 0.000 0.447 94 T N -2.669 111.898 114.554 0.021 0.000 2.898 94 T HA 0.295 4.645 4.350 0.000 0.000 0.301 94 T C 1.537 176.253 174.700 0.026 0.000 1.049 94 T CA 0.672 62.785 62.100 0.023 0.000 1.095 94 T CB 1.847 70.726 68.868 0.019 0.000 0.976 94 T HN -0.050 nan 8.240 nan 0.000 0.539 95 T N 1.082 115.654 114.554 0.029 0.000 2.720 95 T HA -0.198 4.152 4.350 0.000 0.000 0.268 95 T C 2.024 176.742 174.700 0.030 0.000 1.037 95 T CA 1.953 64.073 62.100 0.033 0.000 1.144 95 T CB -0.522 68.367 68.868 0.035 0.000 0.864 95 T HN 0.736 nan 8.240 nan 0.000 0.444 96 Q N 0.546 120.362 119.800 0.026 0.000 2.084 96 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 96 Q C 2.480 178.494 176.000 0.023 0.000 0.978 96 Q CA 1.316 57.133 55.803 0.024 0.000 0.844 96 Q CB -1.243 27.507 28.738 0.020 0.000 0.898 96 Q HN 0.511 nan 8.270 nan 0.000 0.426 97 V N 1.791 121.718 119.914 0.022 0.000 2.358 97 V HA -0.220 3.900 4.120 0.000 0.000 0.246 97 V C 2.518 178.626 176.094 0.024 0.000 1.047 97 V CA 1.250 63.562 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 0.228 nan 8.190 nan 0.000 0.452 98 I N 0.851 121.438 120.570 0.027 0.000 2.142 98 I HA -0.261 3.910 4.170 0.000 0.000 0.240 98 I C 2.485 178.621 176.117 0.031 0.000 1.078 98 I CA 1.904 63.222 61.300 0.031 0.000 1.343 98 I CB -1.669 36.352 38.000 0.034 0.000 1.046 98 I HN 0.486 nan 8.210 nan 0.000 0.405 99 N N 1.098 119.817 118.700 0.032 0.000 2.149 99 N HA -0.203 4.537 4.740 0.000 0.000 0.188 99 N C 1.953 177.480 175.510 0.028 0.000 1.019 99 N CA 2.238 55.307 53.050 0.033 0.000 0.857 99 N CB 0.159 38.666 38.487 0.033 0.000 0.997 99 N HN 0.464 nan 8.380 nan 0.000 0.426 100 S N -0.617 115.098 115.700 0.025 0.000 2.446 100 S HA 0.095 4.565 4.470 0.000 0.000 0.225 100 S C 1.446 176.058 174.600 0.020 0.000 1.016 100 S CA 0.385 58.598 58.200 0.021 0.000 0.943 100 S CB 0.097 63.308 63.200 0.019 0.000 0.786 100 S HN 0.245 nan 8.310 nan 0.000 0.508 101 K N 1.301 121.714 120.400 0.022 0.000 2.387 101 K HA 0.182 4.502 4.320 0.000 0.000 0.203 101 K C 0.220 176.834 176.600 0.023 0.000 1.030 101 K CA 0.003 56.303 56.287 0.020 0.000 1.099 101 K CB 0.786 33.297 32.500 0.019 0.000 0.863 101 K HN 0.359 nan 8.250 nan 0.000 0.529 102 T N 2.798 117.368 114.554 0.026 0.000 2.884 102 T HA 0.138 4.488 4.350 0.000 0.000 0.298 102 T C -1.592 173.122 174.700 0.024 0.000 0.998 102 T CA -1.388 60.728 62.100 0.027 0.000 1.124 102 T CB 0.936 69.822 68.868 0.030 0.000 0.931 102 T HN 0.033 nan 8.240 nan 0.000 0.531 103 P HA 0.225 nan 4.420 nan 0.000 0.255 103 P C -0.181 177.131 177.300 0.019 0.000 1.248 103 P CA 0.022 63.133 63.100 0.018 0.000 0.807 103 P CB 0.199 31.909 31.700 0.015 0.000 1.150 104 L N 0.689 121.926 121.223 0.023 0.000 2.275 104 L HA 0.343 4.683 4.340 0.000 0.000 0.288 104 L C 0.867 177.766 176.870 0.049 0.000 1.046 104 L CA -0.957 53.903 54.840 0.034 0.000 0.805 104 L CB 1.313 43.390 42.059 0.031 0.000 1.193 104 L HN -0.135 nan 8.230 nan 0.000 0.426 105 K N 2.514 122.945 120.400 0.051 0.000 2.451 105 K HA 0.016 4.336 4.320 0.000 0.000 0.280 105 K C 0.377 177.020 176.600 0.071 0.000 1.020 105 K CA -0.084 56.230 56.287 0.046 0.000 1.008 105 K CB 0.713 33.230 32.500 0.029 0.000 0.917 105 K HN 0.591 nan 8.250 nan 0.000 0.478 106 S N 3.777 119.515 115.700 0.063 0.000 2.642 106 S HA -0.178 4.292 4.470 0.000 0.000 0.308 106 S C -0.606 174.058 174.600 0.107 0.000 1.255 106 S CA -0.111 58.142 58.200 0.088 0.000 1.057 106 S CB -0.018 63.219 63.200 0.062 0.000 0.785 106 S HN 0.470 nan 8.310 nan 0.000 0.500 107 Y N 7.048 127.374 120.300 0.043 0.000 2.377 107 Y HA 0.359 4.910 4.550 0.000 0.000 0.330 107 Y C -1.630 174.297 175.900 0.045 0.000 1.108 107 Y CA -1.950 56.181 58.100 0.052 0.000 1.308 107 Y CB 0.642 39.147 38.460 0.076 0.000 1.216 107 Y HN 0.547 nan 8.280 nan 0.000 0.518 108 P HA -0.012 nan 4.420 nan 0.000 0.263 108 P C -0.259 177.037 177.300 -0.005 0.000 1.195 108 P CA 0.471 63.449 63.100 -0.203 0.000 0.762 108 P CB 0.766 32.252 31.700 -0.356 0.000 0.799 109 L N 2.333 123.584 121.223 0.048 0.000 2.685 109 L HA 0.125 4.465 4.340 0.000 0.000 0.233 109 L C 1.108 177.987 176.870 0.016 0.000 1.173 109 L CA 0.276 55.177 54.840 0.102 0.000 0.961 109 L CB -0.402 41.722 42.059 0.109 0.000 1.217 109 L HN 0.411 nan 8.230 nan 0.000 0.478 110 D N 0.276 120.631 120.400 -0.075 0.000 2.527 110 D HA 0.094 4.734 4.640 0.000 0.000 0.224 110 D C 0.525 176.658 176.300 -0.278 0.000 1.217 110 D CA -0.187 53.738 54.000 -0.126 0.000 0.819 110 D CB 0.203 40.976 40.800 -0.045 0.000 1.061 110 D HN 0.361 nan 8.370 nan 0.000 0.515 111 I N -2.305 118.046 120.570 -0.364 0.000 2.783 111 I HA 0.438 4.608 4.170 0.000 0.000 0.312 111 I C 0.383 176.162 176.117 -0.563 0.000 0.988 111 I CA -0.650 60.406 61.300 -0.407 0.000 1.182 111 I CB 1.441 39.165 38.000 -0.461 0.000 1.368 111 I HN -0.232 nan 8.210 nan 0.000 0.511 112 H N 1.036 120.115 119.070 0.016 0.000 2.636 112 H HA 0.149 4.705 4.556 0.000 0.000 0.202 112 H C 0.058 175.527 175.328 0.235 0.000 0.870 112 H CA -0.225 55.950 56.048 0.210 0.000 0.943 112 H CB -0.070 29.766 29.762 0.123 0.000 1.259 112 H HN 0.697 nan 8.280 nan 0.000 0.440 113 N N 1.710 120.542 118.700 0.220 0.000 2.294 113 N HA -0.077 4.663 4.740 0.000 0.000 0.248 113 N C 1.453 177.103 175.510 0.232 0.000 1.242 113 N CA 0.275 53.428 53.050 0.172 0.000 0.848 113 N CB 1.064 39.603 38.487 0.086 0.000 1.084 113 N HN -0.138 nan 8.380 nan 0.000 0.457 114 V N 2.336 122.379 119.914 0.215 0.000 2.287 114 V HA -0.272 3.849 4.120 0.000 0.000 0.248 114 V C 2.220 178.414 176.094 0.165 0.000 1.053 114 V CA 1.626 64.056 62.300 0.215 0.000 1.027 114 V CB -0.652 31.262 31.823 0.153 0.000 0.646 114 V HN 0.731 nan 8.190 nan 0.000 0.447 115 Q N -0.327 119.536 119.800 0.104 0.000 2.135 115 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 115 Q C 2.057 178.095 176.000 0.063 0.000 0.981 115 Q CA 1.723 57.568 55.803 0.070 0.000 0.856 115 Q CB -0.605 28.159 28.738 0.045 0.000 0.902 115 Q HN 0.653 nan 8.270 nan 0.000 0.425 116 D N -0.211 120.213 120.400 0.040 0.000 2.084 116 D HA -0.148 4.492 4.640 0.000 0.000 0.194 116 D C 1.907 178.196 176.300 -0.018 0.000 0.990 116 D CA 1.030 55.009 54.000 -0.034 0.000 0.826 116 D CB -0.317 40.411 40.800 -0.120 0.000 0.971 116 D HN 0.367 nan 8.370 nan 0.000 0.453 117 H N -0.077 119.050 119.070 0.096 0.000 2.353 117 H HA -0.079 4.477 4.556 0.000 0.000 0.300 117 H C 2.197 177.615 175.328 0.150 0.000 1.090 117 H CA 0.575 56.730 56.048 0.179 0.000 1.327 117 H CB -0.273 29.605 29.762 0.195 0.000 1.383 117 H HN 0.077 nan 8.280 nan 0.000 0.508 118 L N 1.419 122.771 121.223 0.215 0.000 2.013 118 L HA -0.193 4.147 4.340 0.000 0.000 0.212 118 L C 2.315 179.249 176.870 0.107 0.000 1.073 118 L CA 1.685 56.598 54.840 0.122 0.000 0.753 118 L CB -0.582 41.520 42.059 0.073 0.000 0.890 118 L HN 0.144 nan 8.230 nan 0.000 0.432 119 K N -1.133 119.319 120.400 0.087 0.000 2.057 119 K HA -0.129 4.191 4.320 0.000 0.000 0.206 119 K C 1.940 178.590 176.600 0.083 0.000 1.050 119 K CA 0.948 57.275 56.287 0.066 0.000 0.935 119 K CB -0.062 32.458 32.500 0.033 0.000 0.715 119 K HN 0.223 nan 8.250 nan 0.000 0.439 120 E N 1.035 121.289 120.200 0.089 0.000 2.110 120 E HA -0.140 4.210 4.350 0.000 0.000 0.193 120 E C 2.100 178.860 176.600 0.268 0.000 0.988 120 E CA 0.964 57.423 56.400 0.100 0.000 0.804 120 E CB -0.133 29.534 29.700 -0.054 0.000 0.745 120 E HN 0.297 nan 8.360 nan 0.000 0.458 121 L N 0.406 121.823 121.223 0.323 0.000 2.027 121 L HA -0.130 4.210 4.340 0.000 0.000 0.206 121 L C 2.570 179.606 176.870 0.277 0.000 1.074 121 L CA 1.044 56.083 54.840 0.332 0.000 0.745 121 L CB -0.568 41.609 42.059 0.197 0.000 0.898 121 L HN 0.053 nan 8.230 nan 0.000 0.433 122 A N 0.177 123.094 122.820 0.161 0.000 1.892 122 A HA -0.284 4.036 4.320 0.000 0.000 0.218 122 A C 1.915 179.600 177.584 0.167 0.000 1.188 122 A CA 2.296 54.416 52.037 0.138 0.000 0.631 122 A CB -0.651 18.406 19.000 0.096 0.000 0.822 122 A HN 0.384 nan 8.150 nan 0.000 0.447 123 D N -0.587 119.899 120.400 0.144 0.000 2.104 123 D HA -0.138 4.502 4.640 0.000 0.000 0.194 123 D C 2.235 178.610 176.300 0.126 0.000 0.994 123 D CA 1.220 55.289 54.000 0.114 0.000 0.830 123 D CB -0.324 40.526 40.800 0.083 0.000 0.959 123 D HN 0.305 nan 8.370 nan 0.000 0.452 124 R N -0.024 120.579 120.500 0.171 0.000 2.075 124 R HA -0.111 4.229 4.340 0.000 0.000 0.232 124 R C 2.402 178.745 176.300 0.070 0.000 1.126 124 R CA 0.734 56.908 56.100 0.123 0.000 0.963 124 R CB -1.223 29.173 30.300 0.160 0.000 0.858 124 R HN 0.365 nan 8.270 nan 0.000 0.435 125 Y N 1.334 121.645 120.300 0.018 0.000 2.181 125 Y HA -0.148 4.403 4.550 0.000 0.000 0.288 125 Y C 2.594 178.475 175.900 -0.032 0.000 1.146 125 Y CA 1.330 59.416 58.100 -0.022 0.000 1.164 125 Y CB -0.617 37.852 38.460 0.016 0.000 0.982 125 Y HN 0.130 nan 8.280 nan 0.000 0.515 126 A N 0.091 123.001 122.820 0.151 0.000 1.902 126 A HA -0.184 4.136 4.320 0.000 0.000 0.217 126 A C 2.279 179.879 177.584 0.027 0.000 1.181 126 A CA 1.830 53.914 52.037 0.079 0.000 0.623 126 A CB -1.058 17.989 19.000 0.079 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.443 127 I N -0.420 120.162 120.570 0.019 0.000 2.163 127 I HA -0.238 3.933 4.170 0.000 0.000 0.243 127 I C 2.352 178.448 176.117 -0.035 0.000 1.085 127 I CA 1.428 62.726 61.300 -0.003 0.000 1.347 127 I CB -0.357 37.644 38.000 0.002 0.000 1.044 127 I HN 0.172 nan 8.210 nan 0.000 0.408 128 V N 0.894 120.753 119.914 -0.091 0.000 2.358 128 V HA -0.244 3.877 4.120 0.000 0.000 0.246 128 V C 2.675 178.695 176.094 -0.122 0.000 1.047 128 V CA 1.824 64.034 62.300 -0.151 0.000 1.035 128 V CB -1.038 30.567 31.823 -0.364 0.000 0.658 128 V HN 0.476 nan 8.190 nan 0.000 0.452 129 A N 0.763 123.514 122.820 -0.114 0.000 1.858 129 A HA -0.235 4.085 4.320 0.000 0.000 0.216 129 A C 2.091 179.649 177.584 -0.043 0.000 1.190 129 A CA 2.127 54.115 52.037 -0.082 0.000 0.617 129 A CB -0.724 18.250 19.000 -0.042 0.000 0.827 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N 0.166 118.852 118.700 -0.024 0.000 2.166 130 N HA -0.150 4.590 4.740 0.000 0.000 0.186 130 N C 1.480 176.983 175.510 -0.012 0.000 1.019 130 N CA 1.535 54.576 53.050 -0.015 0.000 0.856 130 N CB -0.445 38.039 38.487 -0.004 0.000 0.993 130 N HN 0.609 nan 8.380 nan 0.000 0.426 131 D N 0.874 121.269 120.400 -0.008 0.000 2.077 131 D HA -0.088 4.552 4.640 0.000 0.000 0.196 131 D C 1.933 178.240 176.300 0.011 0.000 0.986 131 D CA 0.549 54.551 54.000 0.003 0.000 0.829 131 D CB -0.369 40.437 40.800 0.010 0.000 0.983 131 D HN -0.025 nan 8.370 nan 0.000 0.453 132 V N 0.695 120.627 119.914 0.029 0.000 2.490 132 V HA -0.187 3.933 4.120 0.000 0.000 0.250 132 V C 2.650 178.743 176.094 -0.002 0.000 1.061 132 V CA 2.218 64.544 62.300 0.043 0.000 1.064 132 V CB -0.476 31.425 31.823 0.130 0.000 0.670 132 V HN 0.181 nan 8.190 nan 0.000 0.461 133 R N -0.303 120.186 120.500 -0.017 0.000 2.096 133 R HA -0.176 4.164 4.340 0.000 0.000 0.235 133 R C 2.315 178.599 176.300 -0.027 0.000 1.127 133 R CA 1.923 58.003 56.100 -0.033 0.000 0.968 133 R CB -0.151 30.126 30.300 -0.039 0.000 0.861 133 R HN 0.490 nan 8.270 nan 0.000 0.440 134 K N -0.478 119.911 120.400 -0.018 0.000 2.167 134 K HA 0.057 4.377 4.320 0.000 0.000 0.203 134 K C 1.935 178.525 176.600 -0.017 0.000 1.052 134 K CA 0.930 57.207 56.287 -0.017 0.000 0.956 134 K CB 0.053 32.546 32.500 -0.012 0.000 0.735 134 K HN 0.181 nan 8.250 nan 0.000 0.451 135 A N 1.442 124.253 122.820 -0.015 0.000 2.024 135 A HA -0.164 4.156 4.320 0.000 0.000 0.220 135 A C 2.015 179.583 177.584 -0.026 0.000 1.164 135 A CA 1.218 53.244 52.037 -0.018 0.000 0.643 135 A CB -0.698 18.292 19.000 -0.016 0.000 0.806 135 A HN 0.189 nan 8.150 nan 0.000 0.451 136 I N -0.418 120.134 120.570 -0.030 0.000 2.127 136 I HA -0.259 3.911 4.170 0.000 0.000 0.241 136 I C 2.662 178.761 176.117 -0.030 0.000 1.075 136 I CA 1.466 62.746 61.300 -0.035 0.000 1.334 136 I CB -0.699 37.278 38.000 -0.038 0.000 1.040 136 I HN 0.404 nan 8.210 nan 0.000 0.405 137 G N -0.344 108.440 108.800 -0.026 0.000 2.484 137 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 137 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 137 G C 1.522 176.410 174.900 -0.020 0.000 1.130 137 G CA 0.354 45.440 45.100 -0.022 0.000 0.784 137 G HN 0.465 nan 8.290 nan 0.000 0.543 138 E N 0.348 120.536 120.200 -0.020 0.000 2.358 138 E HA 0.265 4.615 4.350 0.000 0.000 0.195 138 E C 1.244 177.832 176.600 -0.020 0.000 1.010 138 E CA -0.052 56.337 56.400 -0.018 0.000 0.856 138 E CB -0.011 29.679 29.700 -0.016 0.000 0.795 138 E HN 0.301 nan 8.360 nan 0.000 0.504 139 A N 1.304 124.109 122.820 -0.024 0.000 2.354 139 A HA 0.132 4.452 4.320 0.000 0.000 0.281 139 A C 0.585 178.154 177.584 -0.024 0.000 1.174 139 A CA -0.350 51.671 52.037 -0.027 0.000 0.828 139 A CB 0.502 19.482 19.000 -0.033 0.000 1.099 139 A HN 0.167 nan 8.150 nan 0.000 0.516 140 K N 1.681 122.067 120.400 -0.022 0.000 2.044 140 K HA -0.058 4.262 4.320 0.000 0.000 0.204 140 K C 0.214 176.800 176.600 -0.022 0.000 1.049 140 K CA 0.918 57.193 56.287 -0.020 0.000 0.945 140 K CB -0.113 32.376 32.500 -0.018 0.000 0.724 140 K HN 0.771 nan 8.250 nan 0.000 0.440 141 D N 1.887 122.272 120.400 -0.025 0.000 2.382 141 D HA -0.055 4.586 4.640 0.000 0.000 0.259 141 D C 0.438 176.722 176.300 -0.027 0.000 1.224 141 D CA 0.177 54.162 54.000 -0.026 0.000 0.894 141 D CB 0.548 41.331 40.800 -0.029 0.000 1.127 141 D HN 0.043 nan 8.370 nan 0.000 0.487 142 D N 3.394 123.779 120.400 -0.025 0.000 2.106 142 D HA -0.194 4.446 4.640 0.000 0.000 0.191 142 D C 1.051 177.335 176.300 -0.027 0.000 0.997 142 D CA 1.163 55.149 54.000 -0.024 0.000 0.834 142 D CB 0.094 40.881 40.800 -0.021 0.000 0.956 142 D HN 0.567 nan 8.370 nan 0.000 0.448 143 D N 0.133 120.517 120.400 -0.027 0.000 2.133 143 D HA -0.113 4.527 4.640 0.000 0.000 0.195 143 D C 2.069 178.349 176.300 -0.033 0.000 0.997 143 D CA 1.203 55.185 54.000 -0.028 0.000 0.840 143 D CB -0.612 40.171 40.800 -0.029 0.000 0.947 143 D HN 0.172 nan 8.370 nan 0.000 0.452 144 T N 0.481 115.013 114.554 -0.037 0.000 2.821 144 T HA -0.076 4.275 4.350 0.000 0.000 0.267 144 T C 1.990 176.662 174.700 -0.047 0.000 1.046 144 T CA 1.326 63.399 62.100 -0.045 0.000 1.139 144 T CB -0.255 68.585 68.868 -0.045 0.000 0.871 144 T HN 0.208 nan 8.240 nan 0.000 0.454 145 A N 1.541 124.337 122.820 -0.040 0.000 1.902 145 A HA -0.165 4.156 4.320 0.000 0.000 0.217 145 A C 2.086 179.645 177.584 -0.041 0.000 1.181 145 A CA 2.086 54.099 52.037 -0.039 0.000 0.623 145 A CB -0.804 18.177 19.000 -0.033 0.000 0.818 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 D N -0.143 120.236 120.400 -0.035 0.000 2.084 146 D HA -0.133 4.507 4.640 0.000 0.000 0.194 146 D C 1.771 178.052 176.300 -0.031 0.000 0.990 146 D CA 1.521 55.503 54.000 -0.030 0.000 0.826 146 D CB -0.231 40.555 40.800 -0.023 0.000 0.971 146 D HN 0.461 nan 8.370 nan 0.000 0.453 147 I N 0.152 120.701 120.570 -0.034 0.000 2.118 147 I HA -0.302 3.868 4.170 0.000 0.000 0.241 147 I C 2.389 178.469 176.117 -0.062 0.000 1.070 147 I CA 0.935 62.214 61.300 -0.033 0.000 1.327 147 I CB -0.334 37.636 38.000 -0.050 0.000 1.034 147 I HN 0.156 nan 8.210 nan 0.000 0.405 148 L N -0.176 120.997 121.223 -0.082 0.000 2.131 148 L HA -0.181 4.159 4.340 0.000 0.000 0.210 148 L C 2.596 179.409 176.870 -0.096 0.000 1.092 148 L CA 1.372 56.150 54.840 -0.103 0.000 0.759 148 L CB -0.972 41.038 42.059 -0.082 0.000 0.903 148 L HN 0.279 nan 8.230 nan 0.000 0.435 149 T N 0.034 114.544 114.554 -0.073 0.000 2.746 149 T HA -0.160 4.190 4.350 0.000 0.000 0.267 149 T C 2.077 176.724 174.700 -0.088 0.000 1.039 149 T CA 1.337 63.395 62.100 -0.071 0.000 1.142 149 T CB -0.233 68.604 68.868 -0.051 0.000 0.866 149 T HN 0.446 nan 8.240 nan 0.000 0.444 150 A N 1.473 124.255 122.820 -0.063 0.000 1.902 150 A HA 0.137 4.457 4.320 0.000 0.000 0.217 150 A C 2.635 180.106 177.584 -0.188 0.000 1.181 150 A CA 1.878 53.898 52.037 -0.028 0.000 0.623 150 A CB -1.094 17.958 19.000 0.086 0.000 0.818 150 A HN 0.512 nan 8.150 nan 0.000 0.443 151 A N -0.923 121.671 122.820 -0.378 0.000 1.898 151 A HA -0.066 4.254 4.320 0.000 0.000 0.216 151 A C 2.484 179.828 177.584 -0.400 0.000 1.181 151 A CA 2.081 53.633 52.037 -0.809 0.000 0.620 151 A CB -0.972 17.742 19.000 -0.477 0.000 0.819 151 A HN 0.590 nan 8.150 nan 0.000 0.442 152 S N -0.643 114.928 115.700 -0.215 0.000 2.370 152 S HA -0.236 4.234 4.470 0.000 0.000 0.226 152 S C 2.192 176.663 174.600 -0.214 0.000 1.033 152 S CA 1.781 59.883 58.200 -0.163 0.000 1.011 152 S CB -0.365 62.772 63.200 -0.106 0.000 0.852 152 S HN 0.560 nan 8.310 nan 0.000 0.457 153 R N 0.740 121.119 120.500 -0.201 0.000 2.103 153 R HA -0.110 4.230 4.340 0.000 0.000 0.242 153 R C 1.825 177.952 176.300 -0.290 0.000 1.142 153 R CA 2.175 58.161 56.100 -0.190 0.000 0.960 153 R CB -0.405 29.818 30.300 -0.128 0.000 0.858 153 R HN 0.397 nan 8.270 nan 0.000 0.439 154 D N -0.451 119.708 120.400 -0.401 0.000 2.123 154 D HA -0.088 4.553 4.640 0.000 0.000 0.200 154 D C 1.825 177.419 176.300 -1.175 0.000 0.976 154 D CA 0.884 54.437 54.000 -0.744 0.000 0.831 154 D CB -0.045 40.406 40.800 -0.583 0.000 0.974 154 D HN 0.148 nan 8.370 nan 0.000 0.469 155 L N 0.855 121.639 121.223 -0.731 0.000 2.083 155 L HA -0.164 4.177 4.340 0.000 0.000 0.209 155 L C 1.783 178.466 176.870 -0.311 0.000 1.083 155 L CA 1.263 55.791 54.840 -0.519 0.000 0.752 155 L CB -0.170 41.702 42.059 -0.312 0.000 0.899 155 L HN -0.098 nan 8.230 nan 0.000 0.433 156 D N -0.623 119.623 120.400 -0.257 0.000 2.144 156 D HA -0.202 4.438 4.640 0.000 0.000 0.199 156 D C 2.126 178.378 176.300 -0.079 0.000 0.984 156 D CA 0.940 54.865 54.000 -0.125 0.000 0.834 156 D CB -0.028 40.700 40.800 -0.120 0.000 0.955 156 D HN 0.249 nan 8.370 nan 0.000 0.465 157 K N -0.226 120.046 120.400 -0.212 0.000 2.057 157 K HA -0.122 4.198 4.320 0.000 0.000 0.206 157 K C 1.832 178.382 176.600 -0.083 0.000 1.050 157 K CA 0.854 57.082 56.287 -0.098 0.000 0.935 157 K CB -0.084 32.264 32.500 -0.254 0.000 0.715 157 K HN -0.037 nan 8.250 nan 0.000 0.439 158 F N 1.371 121.083 119.950 -0.397 0.000 2.102 158 F HA -0.147 4.380 4.527 0.000 0.000 0.298 158 F C 2.211 177.847 175.800 -0.273 0.000 1.105 158 F CA 0.470 58.052 58.000 -0.697 0.000 1.239 158 F CB -1.305 37.019 39.000 -1.128 0.000 0.991 158 F HN 0.070 nan 8.300 nan 0.000 0.474 159 L N -0.224 121.054 121.223 0.092 0.000 2.013 159 L HA -0.232 4.108 4.340 0.000 0.000 0.212 159 L C 2.299 179.291 176.870 0.203 0.000 1.073 159 L CA 1.855 56.772 54.840 0.129 0.000 0.753 159 L CB -1.251 40.892 42.059 0.141 0.000 0.890 159 L HN 0.330 nan 8.230 nan 0.000 0.432 160 W N -0.412 120.920 121.300 0.054 0.000 2.338 160 W HA -0.265 4.396 4.660 0.000 0.000 0.304 160 W C 2.203 178.889 176.519 0.278 0.000 1.212 160 W CA 1.576 58.993 57.345 0.119 0.000 1.264 160 W CB -0.773 28.733 29.460 0.077 0.000 1.142 160 W HN 0.178 nan 8.180 nan 0.000 0.512 161 F N 0.622 120.456 119.950 -0.194 0.000 2.134 161 F HA -0.167 4.360 4.527 0.000 0.000 0.299 161 F C 2.379 178.093 175.800 -0.143 0.000 1.097 161 F CA 1.356 59.162 58.000 -0.323 0.000 1.264 161 F CB -1.325 37.685 39.000 0.018 0.000 1.001 161 F HN -0.107 nan 8.300 nan 0.000 0.479 162 I N -0.250 120.420 120.570 0.166 0.000 2.113 162 I HA -0.291 3.880 4.170 0.000 0.000 0.238 162 I C 2.285 178.418 176.117 0.027 0.000 1.070 162 I CA 1.479 62.812 61.300 0.056 0.000 1.332 162 I CB -0.599 37.389 38.000 -0.020 0.000 1.044 162 I HN 0.117 nan 8.210 nan 0.000 0.402 163 E N 0.632 120.870 120.200 0.063 0.000 2.118 163 E HA -0.193 4.158 4.350 0.000 0.000 0.195 163 E C 2.188 178.814 176.600 0.043 0.000 0.992 163 E CA 1.576 58.020 56.400 0.073 0.000 0.804 163 E CB -0.114 29.664 29.700 0.129 0.000 0.741 163 E HN 0.367 nan 8.360 nan 0.000 0.458 164 S N 0.878 116.577 115.700 -0.003 0.000 2.507 164 S HA -0.036 4.434 4.470 0.000 0.000 0.235 164 S C 1.277 175.828 174.600 -0.082 0.000 0.988 164 S CA 0.421 58.589 58.200 -0.052 0.000 0.944 164 S CB -0.045 63.027 63.200 -0.212 0.000 0.762 164 S HN 0.252 nan 8.310 nan 0.000 0.526 165 N N 0.687 119.340 118.700 -0.078 0.000 2.299 165 N HA 0.229 4.970 4.740 0.000 0.000 0.187 165 N C 0.004 175.497 175.510 -0.029 0.000 1.099 165 N CA 0.115 53.119 53.050 -0.077 0.000 0.867 165 N CB 0.357 38.782 38.487 -0.102 0.000 0.974 165 N HN 0.389 nan 8.380 nan 0.000 0.477 166 I N 2.082 122.649 120.570 -0.004 0.000 2.471 166 I HA 0.004 4.174 4.170 0.000 0.000 0.286 166 I C 0.955 177.080 176.117 0.013 0.000 1.079 166 I CA -0.005 61.304 61.300 0.014 0.000 1.398 166 I CB 0.665 38.682 38.000 0.029 0.000 1.403 166 I HN -0.083 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 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440