REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jts_1_W DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA 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 0.004 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 1.867 120.572 118.700 0.007 0.000 2.472 13 N HA 0.402 5.130 4.740 -0.020 0.000 0.277 13 N C -0.849 174.668 175.510 0.012 0.000 1.081 13 N CA -0.502 52.554 53.050 0.011 0.000 0.973 13 N CB 1.075 39.569 38.487 0.012 0.000 1.105 13 N HN 0.274 nan 8.380 nan 0.000 0.470 14 L N 2.682 123.915 121.223 0.016 0.000 2.350 14 L HA 0.305 4.633 4.340 -0.020 0.000 0.275 14 L C 0.223 177.112 176.870 0.032 0.000 1.099 14 L CA -0.340 54.511 54.840 0.017 0.000 0.808 14 L CB 0.709 42.778 42.059 0.017 0.000 1.149 14 L HN 0.289 nan 8.230 nan 0.000 0.442 15 L N 2.522 123.760 121.223 0.025 0.000 2.421 15 L HA 0.228 4.556 4.340 -0.020 0.000 0.263 15 L C -0.110 176.798 176.870 0.063 0.000 1.122 15 L CA -0.394 54.473 54.840 0.046 0.000 0.804 15 L CB 0.365 42.437 42.059 0.023 0.000 1.150 15 L HN 0.536 nan 8.230 nan 0.000 0.457 16 Y N 1.003 121.300 120.300 -0.005 0.000 2.411 16 Y HA 0.292 4.835 4.550 -0.013 0.000 0.333 16 Y C 0.298 176.195 175.900 -0.005 0.000 1.186 16 Y CA 0.576 58.673 58.100 -0.005 0.000 1.381 16 Y CB 0.986 39.444 38.460 -0.004 0.000 1.273 16 Y HN 0.650 nan 8.280 nan 0.000 0.546 17 T N 5.734 119.641 114.554 -1.077 0.000 3.159 17 T HA 0.256 4.593 4.350 -0.020 0.000 0.343 17 T C 0.025 174.237 174.700 -0.812 0.000 1.364 17 T CA -0.812 60.794 62.100 -0.822 0.000 1.102 17 T CB 0.989 69.653 68.868 -0.340 0.000 1.263 17 T HN 0.842 nan 8.240 nan 0.000 0.477 18 R N 2.005 122.176 120.500 -0.550 0.000 2.357 18 R HA 0.048 4.376 4.340 -0.020 0.000 0.202 18 R C 0.913 177.125 176.300 -0.146 0.000 1.047 18 R CA 0.042 55.998 56.100 -0.241 0.000 1.034 18 R CB -0.102 30.141 30.300 -0.095 0.000 0.875 18 R HN 0.407 nan 8.270 nan 0.000 0.473 19 N N 2.950 121.549 118.700 -0.169 0.000 2.423 19 N HA -0.096 4.632 4.740 -0.020 0.000 0.275 19 N C -0.157 175.307 175.510 -0.076 0.000 1.283 19 N CA 0.286 53.275 53.050 -0.102 0.000 0.932 19 N CB 0.541 38.968 38.487 -0.100 0.000 1.185 19 N HN 0.182 nan 8.380 nan 0.000 0.483 20 D N 3.016 123.389 120.400 -0.045 0.000 2.490 20 D HA -0.045 4.583 4.640 -0.020 0.000 0.255 20 D C -0.103 176.186 176.300 -0.019 0.000 1.248 20 D CA -0.121 53.865 54.000 -0.023 0.000 0.887 20 D CB -0.335 40.459 40.800 -0.010 0.000 0.978 20 D HN 0.029 nan 8.370 nan 0.000 0.491 21 V N 1.503 121.401 119.914 -0.027 0.000 2.546 21 V HA 0.090 4.198 4.120 -0.020 0.000 0.284 21 V C 0.950 177.036 176.094 -0.014 0.000 1.050 21 V CA -0.810 61.477 62.300 -0.021 0.000 0.981 21 V CB 1.204 33.011 31.823 -0.027 0.000 0.990 21 V HN 0.453 nan 8.190 nan 0.000 0.474 22 S N 2.706 118.400 115.700 -0.009 0.000 2.573 22 S HA -0.057 4.401 4.470 -0.020 0.000 0.297 22 S C 0.784 175.382 174.600 -0.003 0.000 1.280 22 S CA -0.239 57.960 58.200 -0.003 0.000 1.061 22 S CB 0.304 63.502 63.200 -0.003 0.000 0.812 22 S HN 0.740 nan 8.310 nan 0.000 0.500 23 D N 2.392 122.794 120.400 0.003 0.000 2.158 23 D HA -0.121 4.507 4.640 -0.020 0.000 0.197 23 D C 2.041 178.341 176.300 0.001 0.000 0.995 23 D CA 1.717 55.720 54.000 0.005 0.000 0.846 23 D CB -0.509 40.298 40.800 0.013 0.000 0.941 23 D HN 0.639 nan 8.370 nan 0.000 0.456 24 S N 0.037 115.737 115.700 0.000 0.000 2.363 24 S HA -0.259 4.199 4.470 -0.020 0.000 0.218 24 S C 1.924 176.520 174.600 -0.006 0.000 1.035 24 S CA 1.819 60.017 58.200 -0.002 0.000 1.043 24 S CB -0.318 62.881 63.200 -0.002 0.000 0.986 24 S HN 0.123 nan 8.310 nan 0.000 0.423 25 E N 1.012 121.208 120.200 -0.008 0.000 2.086 25 E HA -0.186 4.152 4.350 -0.020 0.000 0.200 25 E C 2.091 178.682 176.600 -0.014 0.000 1.012 25 E CA 1.743 58.136 56.400 -0.011 0.000 0.812 25 E CB -0.243 29.450 29.700 -0.013 0.000 0.743 25 E HN 0.554 nan 8.360 nan 0.000 0.453 26 K N 0.134 120.525 120.400 -0.014 0.000 2.000 26 K HA -0.240 4.067 4.320 -0.020 0.000 0.218 26 K C 2.275 178.866 176.600 -0.015 0.000 1.053 26 K CA 2.088 58.365 56.287 -0.018 0.000 0.946 26 K CB -0.263 32.226 32.500 -0.017 0.000 0.723 26 K HN 0.069 nan 8.250 nan 0.000 0.446 27 K N 0.288 120.682 120.400 -0.010 0.000 2.063 27 K HA -0.179 4.129 4.320 -0.020 0.000 0.208 27 K C 2.283 178.877 176.600 -0.010 0.000 1.048 27 K CA 1.346 57.628 56.287 -0.008 0.000 0.928 27 K CB -0.255 32.243 32.500 -0.004 0.000 0.713 27 K HN 0.206 nan 8.250 nan 0.000 0.442 28 A N 1.121 123.935 122.820 -0.010 0.000 1.859 28 A HA -0.220 4.088 4.320 -0.020 0.000 0.217 28 A C 2.330 179.905 177.584 -0.015 0.000 1.198 28 A CA 2.418 54.448 52.037 -0.011 0.000 0.629 28 A CB -1.237 17.756 19.000 -0.011 0.000 0.830 28 A HN 0.299 nan 8.150 nan 0.000 0.446 29 T N -0.189 114.353 114.554 -0.019 0.000 2.652 29 T HA -0.150 4.188 4.350 -0.020 0.000 0.267 29 T C 1.873 176.557 174.700 -0.026 0.000 1.039 29 T CA 1.719 63.804 62.100 -0.024 0.000 1.153 29 T CB -0.652 68.200 68.868 -0.027 0.000 0.863 29 T HN 0.152 nan 8.240 nan 0.000 0.428 30 V N 1.979 121.878 119.914 -0.024 0.000 2.370 30 V HA -0.204 3.903 4.120 -0.020 0.000 0.252 30 V C 2.611 178.693 176.094 -0.021 0.000 1.068 30 V CA 1.733 64.019 62.300 -0.024 0.000 1.061 30 V CB -0.605 31.206 31.823 -0.019 0.000 0.656 30 V HN 0.475 nan 8.190 nan 0.000 0.455 31 E N -0.400 119.791 120.200 -0.016 0.000 2.076 31 E HA -0.123 4.214 4.350 -0.020 0.000 0.190 31 E C 2.086 178.677 176.600 -0.015 0.000 0.979 31 E CA 0.754 57.146 56.400 -0.012 0.000 0.807 31 E CB -0.603 29.092 29.700 -0.008 0.000 0.761 31 E HN 0.490 nan 8.360 nan 0.000 0.454 32 L N 1.098 122.310 121.223 -0.019 0.000 2.012 32 L HA -0.131 4.197 4.340 -0.020 0.000 0.210 32 L C 2.162 179.013 176.870 -0.031 0.000 1.073 32 L CA 1.512 56.339 54.840 -0.021 0.000 0.748 32 L CB -0.727 41.317 42.059 -0.024 0.000 0.891 32 L HN 0.050 nan 8.230 nan 0.000 0.431 33 L N -0.595 120.603 121.223 -0.042 0.000 2.005 33 L HA -0.197 4.130 4.340 -0.020 0.000 0.207 33 L C 2.389 179.225 176.870 -0.056 0.000 1.072 33 L CA 1.377 56.178 54.840 -0.064 0.000 0.744 33 L CB -0.930 41.089 42.059 -0.067 0.000 0.895 33 L HN 0.339 nan 8.230 nan 0.000 0.433 34 N N 0.086 118.764 118.700 -0.036 0.000 2.258 34 N HA -0.200 4.528 4.740 -0.020 0.000 0.187 34 N C 1.925 177.430 175.510 -0.008 0.000 1.012 34 N CA 1.127 54.164 53.050 -0.022 0.000 0.870 34 N CB -0.153 38.326 38.487 -0.013 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.725 121.221 120.500 -0.006 0.000 2.070 35 R HA -0.081 4.247 4.340 -0.020 0.000 0.232 35 R C 2.094 178.414 176.300 0.033 0.000 1.138 35 R CA 1.223 57.331 56.100 0.012 0.000 0.936 35 R CB -0.009 30.297 30.300 0.009 0.000 0.839 35 R HN 0.237 nan 8.270 nan 0.000 0.429 36 Q N 0.088 119.899 119.800 0.018 0.000 2.061 36 Q HA -0.155 4.172 4.340 -0.020 0.000 0.204 36 Q C 2.286 178.322 176.000 0.059 0.000 0.984 36 Q CA 1.468 57.302 55.803 0.052 0.000 0.846 36 Q CB -0.644 28.029 28.738 -0.109 0.000 0.902 36 Q HN 0.221 nan 8.270 nan 0.000 0.421 37 V N 1.627 121.514 119.914 -0.046 0.000 2.250 37 V HA -0.297 3.810 4.120 -0.020 0.000 0.250 37 V C 2.431 178.567 176.094 0.070 0.000 1.060 37 V CA 1.910 64.197 62.300 -0.022 0.000 1.030 37 V CB -0.686 31.115 31.823 -0.036 0.000 0.643 37 V HN 0.285 nan 8.190 nan 0.000 0.445 38 I N -0.630 119.974 120.570 0.056 0.000 2.127 38 I HA -0.365 3.793 4.170 -0.020 0.000 0.241 38 I C 2.676 178.841 176.117 0.081 0.000 1.075 38 I CA 2.179 63.514 61.300 0.058 0.000 1.334 38 I CB -0.470 37.553 38.000 0.039 0.000 1.040 38 I HN 0.402 nan 8.210 nan 0.000 0.405 39 Q N 0.406 120.273 119.800 0.110 0.000 2.096 39 Q HA -0.224 4.104 4.340 -0.020 0.000 0.204 39 Q C 2.246 178.294 176.000 0.081 0.000 0.982 39 Q CA 1.959 57.818 55.803 0.093 0.000 0.850 39 Q CB -0.040 28.770 28.738 0.120 0.000 0.901 39 Q HN 0.346 nan 8.270 nan 0.000 0.422 40 F N 0.361 120.273 119.950 -0.063 0.000 2.113 40 F HA -0.133 4.386 4.527 -0.012 0.000 0.297 40 F C 2.101 177.868 175.800 -0.056 0.000 1.103 40 F CA 0.902 58.859 58.000 -0.071 0.000 1.248 40 F CB -0.354 38.621 39.000 -0.042 0.000 0.999 40 F HN 0.081 nan 8.300 nan 0.000 0.475 41 I N -0.091 120.578 120.570 0.164 0.000 2.194 41 I HA -0.340 3.818 4.170 -0.020 0.000 0.246 41 I C 2.173 178.307 176.117 0.028 0.000 1.093 41 I CA 1.941 63.289 61.300 0.079 0.000 1.355 41 I CB -0.497 37.539 38.000 0.060 0.000 1.046 41 I HN 0.127 nan 8.210 nan 0.000 0.413 42 D N 0.885 121.296 120.400 0.018 0.000 2.097 42 D HA -0.184 4.444 4.640 -0.020 0.000 0.197 42 D C 2.019 178.282 176.300 -0.061 0.000 0.984 42 D CA 0.930 54.925 54.000 -0.009 0.000 0.826 42 D CB -0.023 40.779 40.800 0.003 0.000 0.973 42 D HN 0.104 nan 8.370 nan 0.000 0.460 43 L N 0.501 121.648 121.223 -0.128 0.000 2.079 43 L HA -0.156 4.172 4.340 -0.020 0.000 0.210 43 L C 2.323 179.081 176.870 -0.187 0.000 1.081 43 L CA 2.291 56.984 54.840 -0.244 0.000 0.752 43 L CB -1.059 40.701 42.059 -0.498 0.000 0.896 43 L HN 0.202 nan 8.230 nan 0.000 0.433 44 S N -1.200 114.429 115.700 -0.118 0.000 2.355 44 S HA -0.190 4.267 4.470 -0.020 0.000 0.222 44 S C 2.106 176.639 174.600 -0.111 0.000 1.031 44 S CA 1.370 59.522 58.200 -0.080 0.000 0.993 44 S CB -1.041 62.146 63.200 -0.022 0.000 0.859 44 S HN 0.469 nan 8.310 nan 0.000 0.453 45 L N 0.852 122.027 121.223 -0.080 0.000 2.042 45 L HA -0.094 4.234 4.340 -0.020 0.000 0.210 45 L C 2.695 179.488 176.870 -0.128 0.000 1.076 45 L CA 1.563 56.357 54.840 -0.077 0.000 0.749 45 L CB -0.610 41.442 42.059 -0.012 0.000 0.893 45 L HN 0.348 nan 8.230 nan 0.000 0.432 46 I N -0.729 119.759 120.570 -0.136 0.000 2.179 46 I HA -0.305 3.852 4.170 -0.020 0.000 0.242 46 I C 2.497 178.416 176.117 -0.329 0.000 1.088 46 I CA 1.710 62.863 61.300 -0.245 0.000 1.357 46 I CB -0.559 37.322 38.000 -0.197 0.000 1.051 46 I HN 0.287 nan 8.210 nan 0.000 0.409 47 T N 0.579 115.016 114.554 -0.195 0.000 2.699 47 T HA -0.224 4.114 4.350 -0.020 0.000 0.268 47 T C 1.984 176.497 174.700 -0.312 0.000 1.036 47 T CA 1.247 63.255 62.100 -0.154 0.000 1.147 47 T CB -0.176 68.681 68.868 -0.019 0.000 0.862 47 T HN 0.145 nan 8.240 nan 0.000 0.446 48 K N 0.678 120.810 120.400 -0.447 0.000 2.148 48 K HA -0.017 4.291 4.320 -0.020 0.000 0.204 48 K C 2.461 178.620 176.600 -0.735 0.000 1.050 48 K CA 1.072 56.863 56.287 -0.827 0.000 0.942 48 K CB -0.342 31.504 32.500 -1.091 0.000 0.724 48 K HN 0.328 nan 8.250 nan 0.000 0.446 49 Q N 0.682 120.281 119.800 -0.336 0.000 2.020 49 Q HA -0.072 4.256 4.340 -0.020 0.000 0.202 49 Q C 1.834 177.819 176.000 -0.026 0.000 0.982 49 Q CA 2.217 58.025 55.803 0.008 0.000 0.838 49 Q CB -0.421 28.302 28.738 -0.024 0.000 0.899 49 Q HN 0.220 nan 8.270 nan 0.000 0.423 50 A N -0.287 122.376 122.820 -0.261 0.000 1.865 50 A HA -0.259 4.049 4.320 -0.020 0.000 0.217 50 A C 2.049 179.446 177.584 -0.311 0.000 1.191 50 A CA 2.033 53.870 52.037 -0.333 0.000 0.623 50 A CB -1.421 17.435 19.000 -0.240 0.000 0.826 50 A HN 0.771 nan 8.150 nan 0.000 0.444 51 H N -1.730 117.157 119.070 -0.304 0.000 2.292 51 H HA -0.257 4.288 4.556 -0.019 0.000 0.292 51 H C 1.855 177.241 175.328 0.097 0.000 1.100 51 H CA 2.672 58.585 56.048 -0.225 0.000 1.238 51 H CB -0.336 29.137 29.762 -0.482 0.000 1.355 51 H HN 0.612 nan 8.280 nan 0.000 0.484 52 W N 0.714 121.978 121.300 -0.060 0.000 2.358 52 W HA -0.040 4.609 4.660 -0.019 0.000 0.303 52 W C 1.224 177.716 176.519 -0.045 0.000 1.208 52 W CA 1.024 58.342 57.345 -0.045 0.000 1.274 52 W CB -0.571 28.915 29.460 0.044 0.000 1.138 52 W HN 0.399 nan 8.180 nan 0.000 0.515 53 N N 0.199 118.992 118.700 0.155 0.000 2.251 53 N HA 0.063 4.790 4.740 -0.020 0.000 0.217 53 N C 0.437 175.919 175.510 -0.047 0.000 1.124 53 N CA 0.181 53.234 53.050 0.005 0.000 0.843 53 N CB -0.020 38.456 38.487 -0.017 0.000 1.024 53 N HN 0.211 nan 8.380 nan 0.000 0.501 54 M N -0.359 119.229 119.600 -0.021 0.000 2.368 54 M HA 0.523 4.991 4.480 -0.020 0.000 0.311 54 M C -0.321 176.045 176.300 0.111 0.000 1.168 54 M CA -0.259 55.105 55.300 0.108 0.000 1.044 54 M CB 1.447 34.107 32.600 0.100 0.000 1.506 54 M HN -0.235 nan 8.290 nan 0.000 0.475 55 R N -0.118 120.456 120.500 0.123 0.000 2.664 55 R HA 0.759 5.087 4.340 -0.020 0.000 0.266 55 R C -0.738 175.590 176.300 0.047 0.000 1.046 55 R CA -0.175 55.882 56.100 -0.072 0.000 0.885 55 R CB 2.282 32.551 30.300 -0.052 0.000 1.254 55 R HN 1.181 nan 8.270 nan 0.000 0.465 56 G N 0.477 109.276 108.800 -0.001 0.000 2.318 56 G HA2 0.229 4.177 3.960 -0.020 0.000 0.367 56 G HA3 0.229 4.177 3.960 -0.020 0.000 0.367 56 G C -1.286 173.665 174.900 0.086 0.000 1.260 56 G CA -0.526 44.603 45.100 0.049 0.000 1.055 56 G HN 0.758 nan 8.290 nan 0.000 0.484 57 A N -0.299 122.563 122.820 0.070 0.000 2.511 57 A HA 0.539 4.847 4.320 -0.020 0.000 0.242 57 A C 1.219 178.850 177.584 0.078 0.000 1.069 57 A CA 1.597 53.671 52.037 0.062 0.000 0.763 57 A CB -0.164 18.858 19.000 0.038 0.000 1.001 57 A HN 2.544 nan 8.150 nan 0.000 0.498 58 N N 0.060 118.797 118.700 0.063 0.000 2.725 58 N HA -0.255 4.473 4.740 -0.020 0.000 0.249 58 N C 0.028 175.568 175.510 0.050 0.000 1.103 58 N CA 1.440 54.508 53.050 0.031 0.000 0.707 58 N CB -1.838 36.644 38.487 -0.008 0.000 1.043 58 N HN 0.791 nan 8.380 nan 0.000 0.553 59 F N 0.396 120.327 119.950 -0.031 0.000 2.031 59 F HA -0.118 4.398 4.527 -0.019 0.000 0.295 59 F C 2.098 177.878 175.800 -0.033 0.000 1.133 59 F CA 1.769 59.747 58.000 -0.037 0.000 1.188 59 F CB -0.599 38.364 39.000 -0.061 0.000 0.974 59 F HN 0.189 nan 8.300 nan 0.000 0.473 60 I N 1.409 121.693 120.570 -0.476 0.000 2.113 60 I HA -0.309 3.849 4.170 -0.020 0.000 0.242 60 I C 2.494 178.396 176.117 -0.359 0.000 1.064 60 I CA 1.835 62.788 61.300 -0.579 0.000 1.320 60 I CB -1.273 36.643 38.000 -0.140 0.000 1.028 60 I HN 0.339 nan 8.210 nan 0.000 0.406 61 A N -0.594 122.093 122.820 -0.222 0.000 1.883 61 A HA -0.186 4.122 4.320 -0.020 0.000 0.217 61 A C 2.381 179.821 177.584 -0.240 0.000 1.186 61 A CA 2.415 54.333 52.037 -0.199 0.000 0.624 61 A CB -1.315 17.588 19.000 -0.161 0.000 0.822 61 A HN 0.346 nan 8.150 nan 0.000 0.444 62 V N -0.196 119.581 119.914 -0.228 0.000 2.427 62 V HA -0.258 3.850 4.120 -0.020 0.000 0.248 62 V C 2.469 178.423 176.094 -0.234 0.000 1.051 62 V CA 2.042 64.213 62.300 -0.216 0.000 1.048 62 V CB -1.059 30.689 31.823 -0.124 0.000 0.666 62 V HN 0.804 nan 8.190 nan 0.000 0.456 63 H N 0.767 119.573 119.070 -0.440 0.000 2.290 63 H HA -0.194 4.351 4.556 -0.019 0.000 0.298 63 H C 2.327 177.546 175.328 -0.181 0.000 1.087 63 H CA 2.313 58.108 56.048 -0.422 0.000 1.291 63 H CB 0.217 29.395 29.762 -0.973 0.000 1.369 63 H HN 0.554 nan 8.280 nan 0.000 0.492 64 E N 0.272 120.330 120.200 -0.237 0.000 2.072 64 E HA -0.164 4.174 4.350 -0.020 0.000 0.191 64 E C 2.532 178.911 176.600 -0.369 0.000 0.985 64 E CA 0.811 57.054 56.400 -0.262 0.000 0.801 64 E CB -0.098 29.499 29.700 -0.172 0.000 0.750 64 E HN 0.465 nan 8.360 nan 0.000 0.452 65 M N 0.785 120.139 119.600 -0.409 0.000 2.082 65 M HA -0.223 4.245 4.480 -0.020 0.000 0.258 65 M C 1.909 177.621 176.300 -0.979 0.000 1.069 65 M CA 1.368 56.299 55.300 -0.616 0.000 1.102 65 M CB 0.013 32.286 32.600 -0.546 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N 0.947 121.741 121.223 -0.715 0.000 2.012 66 L HA -0.260 4.068 4.340 -0.020 0.000 0.210 66 L C 2.209 178.723 176.870 -0.593 0.000 1.073 66 L CA 1.957 56.420 54.840 -0.629 0.000 0.748 66 L CB -1.463 40.407 42.059 -0.315 0.000 0.891 66 L HN 0.376 nan 8.230 nan 0.000 0.431 67 D N -0.762 119.268 120.400 -0.618 0.000 2.149 67 D HA -0.161 4.467 4.640 -0.020 0.000 0.198 67 D C 2.084 178.148 176.300 -0.393 0.000 0.990 67 D CA 1.333 54.983 54.000 -0.583 0.000 0.839 67 D CB -0.056 40.403 40.800 -0.568 0.000 0.948 67 D HN 0.398 nan 8.370 nan 0.000 0.460 68 G N -0.070 108.474 108.800 -0.427 0.000 2.421 68 G HA2 -0.261 3.687 3.960 -0.020 0.000 0.216 68 G HA3 -0.261 3.687 3.960 -0.020 0.000 0.216 68 G C 1.452 176.241 174.900 -0.184 0.000 1.171 68 G CA 0.418 45.342 45.100 -0.293 0.000 0.775 68 G HN 0.177 nan 8.290 nan 0.000 0.543 69 F N 0.942 120.633 119.950 -0.432 0.000 2.095 69 F HA -0.008 4.506 4.527 -0.022 0.000 0.298 69 F C 2.657 178.371 175.800 -0.144 0.000 1.104 69 F CA 0.998 58.659 58.000 -0.564 0.000 1.232 69 F CB -1.095 37.547 39.000 -0.597 0.000 0.987 69 F HN 0.063 nan 8.300 nan 0.000 0.475 70 R N 0.000 120.514 120.500 0.023 0.000 2.113 70 R HA -0.199 4.128 4.340 -0.020 0.000 0.244 70 R C 2.154 178.469 176.300 0.025 0.000 1.142 70 R CA 2.346 58.437 56.100 -0.016 0.000 0.953 70 R CB -0.692 29.503 30.300 -0.175 0.000 0.860 70 R HN 0.244 nan 8.270 nan 0.000 0.438 71 T N 0.347 114.896 114.554 -0.008 0.000 2.720 71 T HA -0.145 4.193 4.350 -0.020 0.000 0.268 71 T C 1.731 176.482 174.700 0.085 0.000 1.037 71 T CA 1.471 63.580 62.100 0.014 0.000 1.144 71 T CB -0.254 68.602 68.868 -0.021 0.000 0.864 71 T HN 0.480 nan 8.240 nan 0.000 0.444 72 A N 0.943 123.872 122.820 0.182 0.000 1.930 72 A HA 0.027 4.334 4.320 -0.020 0.000 0.217 72 A C 2.172 179.980 177.584 0.372 0.000 1.175 72 A CA 1.029 53.236 52.037 0.283 0.000 0.627 72 A CB -0.714 18.637 19.000 0.586 0.000 0.815 72 A HN 0.326 nan 8.150 nan 0.000 0.443 73 L N 0.088 121.558 121.223 0.412 0.000 1.970 73 L HA -0.175 4.152 4.340 -0.020 0.000 0.212 73 L C 2.446 179.509 176.870 0.322 0.000 1.071 73 L CA 1.782 56.875 54.840 0.423 0.000 0.751 73 L CB -0.807 41.399 42.059 0.246 0.000 0.889 73 L HN 0.425 nan 8.230 nan 0.000 0.432 74 I N -1.512 119.163 120.570 0.174 0.000 2.248 74 I HA -0.429 3.728 4.170 -0.020 0.000 0.248 74 I C 2.810 178.965 176.117 0.062 0.000 1.107 74 I CA 1.412 62.772 61.300 0.100 0.000 1.373 74 I CB -0.492 37.536 38.000 0.047 0.000 1.055 74 I HN 0.504 nan 8.210 nan 0.000 0.418 75 C N 0.874 120.193 119.300 0.032 0.000 2.462 75 C HA -0.196 4.252 4.460 -0.020 0.000 0.278 75 C C 2.942 177.885 174.990 -0.079 0.000 1.253 75 C CA 1.091 60.072 59.018 -0.063 0.000 1.713 75 C CB -1.167 26.484 27.740 -0.148 0.000 2.049 75 C HN 0.471 nan 8.230 nan 0.000 0.477 76 H N 0.513 119.599 119.070 0.027 0.000 2.319 76 H HA -0.140 4.403 4.556 -0.021 0.000 0.299 76 H C 2.343 177.552 175.328 -0.198 0.000 1.092 76 H CA 2.014 58.020 56.048 -0.070 0.000 1.302 76 H CB -0.996 28.755 29.762 -0.019 0.000 1.373 76 H HN 0.602 nan 8.280 nan 0.000 0.497 77 L N 0.663 121.876 121.223 -0.017 0.000 1.978 77 L HA -0.262 4.066 4.340 -0.020 0.000 0.218 77 L C 2.664 179.483 176.870 -0.085 0.000 1.075 77 L CA 1.975 56.749 54.840 -0.110 0.000 0.767 77 L CB -0.565 41.535 42.059 0.068 0.000 0.890 77 L HN 0.234 nan 8.230 nan 0.000 0.434 78 A N -0.910 121.888 122.820 -0.036 0.000 1.940 78 A HA -0.217 4.091 4.320 -0.020 0.000 0.219 78 A C 2.188 179.740 177.584 -0.053 0.000 1.176 78 A CA 2.352 54.366 52.037 -0.037 0.000 0.631 78 A CB -1.142 17.842 19.000 -0.026 0.000 0.814 78 A HN 0.612 nan 8.150 nan 0.000 0.446 79 T N 0.030 114.547 114.554 -0.062 0.000 2.788 79 T HA -0.127 4.211 4.350 -0.020 0.000 0.268 79 T C 1.916 176.571 174.700 -0.075 0.000 1.044 79 T CA 1.740 63.803 62.100 -0.061 0.000 1.139 79 T CB -0.293 68.544 68.868 -0.051 0.000 0.867 79 T HN 0.482 nan 8.240 nan 0.000 0.454 80 M N 0.902 120.435 119.600 -0.112 0.000 2.123 80 M HA 0.035 4.503 4.480 -0.020 0.000 0.263 80 M C 2.922 179.168 176.300 -0.091 0.000 1.069 80 M CA 1.417 56.640 55.300 -0.128 0.000 1.133 80 M CB -0.520 31.949 32.600 -0.218 0.000 1.356 80 M HN 0.288 nan 8.290 nan 0.000 0.415 81 A N 0.556 123.328 122.820 -0.080 0.000 1.917 81 A HA -0.225 4.083 4.320 -0.020 0.000 0.219 81 A C 1.931 179.488 177.584 -0.045 0.000 1.182 81 A CA 2.070 54.075 52.037 -0.054 0.000 0.633 81 A CB -0.806 18.170 19.000 -0.040 0.000 0.819 81 A HN 0.554 nan 8.150 nan 0.000 0.448 82 E N -1.306 118.866 120.200 -0.046 0.000 2.106 82 E HA -0.195 4.143 4.350 -0.020 0.000 0.192 82 E C 2.309 178.884 176.600 -0.042 0.000 0.984 82 E CA 1.065 57.441 56.400 -0.040 0.000 0.806 82 E CB -0.096 29.582 29.700 -0.038 0.000 0.750 82 E HN 0.442 nan 8.360 nan 0.000 0.458 83 R N 1.267 121.738 120.500 -0.048 0.000 2.081 83 R HA -0.092 4.236 4.340 -0.020 0.000 0.235 83 R C 1.947 178.220 176.300 -0.045 0.000 1.131 83 R CA 1.727 57.799 56.100 -0.047 0.000 0.960 83 R CB -0.844 29.424 30.300 -0.053 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N -0.216 122.577 122.820 -0.046 0.000 1.865 84 A HA -0.142 4.165 4.320 -0.020 0.000 0.217 84 A C 2.366 179.929 177.584 -0.035 0.000 1.191 84 A CA 2.059 54.073 52.037 -0.039 0.000 0.623 84 A CB -0.973 18.004 19.000 -0.038 0.000 0.826 84 A HN 0.180 nan 8.150 nan 0.000 0.444 85 V N -0.008 119.886 119.914 -0.033 0.000 2.490 85 V HA -0.324 3.784 4.120 -0.020 0.000 0.250 85 V C 2.581 178.652 176.094 -0.038 0.000 1.061 85 V CA 2.274 64.555 62.300 -0.031 0.000 1.064 85 V CB -0.985 30.822 31.823 -0.027 0.000 0.670 85 V HN 0.657 nan 8.190 nan 0.000 0.461 86 Q N -0.472 119.303 119.800 -0.042 0.000 2.167 86 Q HA -0.039 4.289 4.340 -0.020 0.000 0.202 86 Q C 1.980 177.945 176.000 -0.058 0.000 0.970 86 Q CA 1.119 56.892 55.803 -0.050 0.000 0.855 86 Q CB -0.123 28.587 28.738 -0.047 0.000 0.911 86 Q HN 0.540 nan 8.270 nan 0.000 0.438 87 L N -0.830 120.364 121.223 -0.049 0.000 2.599 87 L HA 0.131 4.458 4.340 -0.020 0.000 0.230 87 L C 1.030 177.872 176.870 -0.046 0.000 1.141 87 L CA 0.455 55.266 54.840 -0.048 0.000 0.877 87 L CB -0.007 42.029 42.059 -0.039 0.000 1.009 87 L HN 0.460 nan 8.230 nan 0.000 0.447 88 G N -0.619 108.154 108.800 -0.045 0.000 2.176 88 G HA2 -0.211 3.737 3.960 -0.020 0.000 0.232 88 G HA3 -0.211 3.737 3.960 -0.020 0.000 0.232 88 G C 0.556 175.445 174.900 -0.019 0.000 0.986 88 G CA -0.196 44.883 45.100 -0.034 0.000 0.643 88 G HN 0.494 nan 8.290 nan 0.000 0.522 89 G N -1.164 107.624 108.800 -0.020 0.000 2.510 89 G HA2 0.628 4.576 3.960 -0.020 0.000 0.280 89 G HA3 0.628 4.576 3.960 -0.020 0.000 0.280 89 G C -0.433 174.460 174.900 -0.012 0.000 1.386 89 G CA 0.122 45.213 45.100 -0.014 0.000 1.047 89 G HN 1.001 nan 8.290 nan 0.000 0.527 90 V N 0.213 120.122 119.914 -0.010 0.000 2.531 90 V HA 0.605 4.713 4.120 -0.020 0.000 0.301 90 V C 0.402 176.490 176.094 -0.010 0.000 1.034 90 V CA -0.785 61.510 62.300 -0.007 0.000 0.865 90 V CB 1.249 33.071 31.823 -0.002 0.000 0.995 90 V HN 1.044 nan 8.190 nan 0.000 0.424 91 A N 6.398 129.212 122.820 -0.011 0.000 2.409 91 A HA 0.713 5.021 4.320 -0.020 0.000 0.267 91 A C -0.447 177.134 177.584 -0.006 0.000 1.127 91 A CA -0.143 51.886 52.037 -0.013 0.000 0.795 91 A CB 0.021 19.011 19.000 -0.017 0.000 1.061 91 A HN 0.809 nan 8.150 nan 0.000 0.502 92 L N 3.165 124.386 121.223 -0.004 0.000 2.276 92 L HA 0.592 4.920 4.340 -0.020 0.000 0.286 92 L C 0.927 177.802 176.870 0.007 0.000 1.024 92 L CA -0.132 54.709 54.840 0.003 0.000 0.826 92 L CB 1.656 43.717 42.059 0.004 0.000 1.211 92 L HN 0.871 nan 8.230 nan 0.000 0.422 93 G N 0.801 109.607 108.800 0.010 0.000 4.658 93 G HA2 0.119 4.067 3.960 -0.020 0.000 0.279 93 G HA3 0.119 4.067 3.960 -0.020 0.000 0.279 93 G C 0.242 175.154 174.900 0.020 0.000 0.997 93 G CA -0.077 45.032 45.100 0.016 0.000 0.765 93 G HN 0.510 nan 8.290 nan 0.000 0.442 94 T N -2.479 112.087 114.554 0.019 0.000 2.882 94 T HA 0.368 4.705 4.350 -0.020 0.000 0.287 94 T C 1.653 176.368 174.700 0.025 0.000 1.014 94 T CA 0.430 62.542 62.100 0.021 0.000 1.049 94 T CB 1.617 70.496 68.868 0.018 0.000 1.001 94 T HN -0.108 nan 8.240 nan 0.000 0.525 95 T N 1.793 116.363 114.554 0.027 0.000 2.635 95 T HA -0.203 4.135 4.350 -0.020 0.000 0.267 95 T C 2.302 177.020 174.700 0.029 0.000 1.040 95 T CA 1.802 63.921 62.100 0.031 0.000 1.156 95 T CB -0.385 68.504 68.868 0.034 0.000 0.863 95 T HN 0.791 nan 8.240 nan 0.000 0.430 96 Q N 1.215 121.030 119.800 0.026 0.000 2.077 96 Q HA -0.085 4.243 4.340 -0.020 0.000 0.206 96 Q C 2.499 178.512 176.000 0.022 0.000 0.989 96 Q CA 1.304 57.121 55.803 0.023 0.000 0.853 96 Q CB -1.495 27.255 28.738 0.020 0.000 0.907 96 Q HN 0.457 nan 8.270 nan 0.000 0.418 97 V N 1.709 121.635 119.914 0.021 0.000 2.343 97 V HA -0.225 3.883 4.120 -0.020 0.000 0.247 97 V C 2.534 178.642 176.094 0.023 0.000 1.051 97 V CA 1.362 63.674 62.300 0.020 0.000 1.036 97 V CB -0.525 31.309 31.823 0.017 0.000 0.654 97 V HN 0.239 nan 8.190 nan 0.000 0.451 98 I N 0.499 121.085 120.570 0.026 0.000 2.163 98 I HA -0.231 3.927 4.170 -0.020 0.000 0.240 98 I C 2.345 178.480 176.117 0.031 0.000 1.081 98 I CA 1.886 63.204 61.300 0.030 0.000 1.353 98 I CB -1.722 36.298 38.000 0.033 0.000 1.054 98 I HN 0.470 nan 8.210 nan 0.000 0.407 99 N N 0.267 118.986 118.700 0.032 0.000 2.149 99 N HA -0.213 4.515 4.740 -0.020 0.000 0.188 99 N C 2.150 177.678 175.510 0.029 0.000 1.019 99 N CA 1.503 54.573 53.050 0.033 0.000 0.857 99 N CB 0.211 38.719 38.487 0.034 0.000 0.997 99 N HN 0.277 nan 8.380 nan 0.000 0.426 100 S N 0.705 116.420 115.700 0.025 0.000 2.344 100 S HA -0.086 4.371 4.470 -0.020 0.000 0.217 100 S C 1.532 176.145 174.600 0.022 0.000 1.033 100 S CA 1.052 59.265 58.200 0.022 0.000 1.017 100 S CB -0.140 63.071 63.200 0.019 0.000 0.941 100 S HN 0.301 nan 8.310 nan 0.000 0.430 101 K N 0.911 121.324 120.400 0.022 0.000 2.444 101 K HA 0.095 4.403 4.320 -0.020 0.000 0.193 101 K C 0.534 177.148 176.600 0.023 0.000 1.024 101 K CA 0.100 56.400 56.287 0.021 0.000 1.077 101 K CB -0.088 32.423 32.500 0.019 0.000 0.833 101 K HN 0.380 nan 8.250 nan 0.000 0.517 102 T N 3.558 118.128 114.554 0.026 0.000 2.829 102 T HA 0.054 4.392 4.350 -0.020 0.000 0.293 102 T C -1.597 173.117 174.700 0.024 0.000 0.970 102 T CA -1.387 60.728 62.100 0.026 0.000 1.168 102 T CB 0.676 69.561 68.868 0.029 0.000 0.911 102 T HN 0.060 nan 8.240 nan 0.000 0.535 103 P HA 0.171 nan 4.420 nan 0.000 0.253 103 P C -0.301 177.010 177.300 0.018 0.000 1.281 103 P CA 0.120 63.230 63.100 0.017 0.000 0.792 103 P CB 0.038 31.746 31.700 0.014 0.000 1.193 104 L N 0.096 121.333 121.223 0.023 0.000 2.307 104 L HA 0.391 4.719 4.340 -0.020 0.000 0.284 104 L C 0.833 177.735 176.870 0.052 0.000 1.023 104 L CA -1.230 53.630 54.840 0.033 0.000 0.810 104 L CB 1.695 43.770 42.059 0.027 0.000 1.231 104 L HN -0.177 nan 8.230 nan 0.000 0.423 105 K N 1.858 122.293 120.400 0.058 0.000 2.494 105 K HA 0.027 4.335 4.320 -0.020 0.000 0.273 105 K C 0.307 176.959 176.600 0.087 0.000 0.970 105 K CA -0.046 56.276 56.287 0.059 0.000 0.963 105 K CB 0.772 33.300 32.500 0.047 0.000 0.913 105 K HN 0.566 nan 8.250 nan 0.000 0.502 106 S N 2.351 118.096 115.700 0.076 0.000 2.560 106 S HA -0.011 4.447 4.470 -0.020 0.000 0.284 106 S C -0.892 173.788 174.600 0.134 0.000 1.327 106 S CA -0.457 57.806 58.200 0.105 0.000 1.055 106 S CB 0.117 63.363 63.200 0.077 0.000 0.868 106 S HN 0.472 nan 8.310 nan 0.000 0.506 107 Y N 4.787 125.123 120.300 0.061 0.000 2.319 107 Y HA 0.370 4.908 4.550 -0.019 0.000 0.328 107 Y C -1.998 173.947 175.900 0.075 0.000 1.133 107 Y CA -2.010 56.135 58.100 0.075 0.000 1.265 107 Y CB 0.686 39.205 38.460 0.098 0.000 1.218 107 Y HN 0.547 nan 8.280 nan 0.000 0.508 108 P HA -0.031 nan 4.420 nan 0.000 0.259 108 P C -0.482 176.803 177.300 -0.025 0.000 1.211 108 P CA 0.415 63.377 63.100 -0.230 0.000 0.810 108 P CB 0.287 31.744 31.700 -0.406 0.000 0.815 109 L N 3.078 124.346 121.223 0.074 0.000 2.682 109 L HA 0.062 4.390 4.340 -0.020 0.000 0.240 109 L C 0.847 177.795 176.870 0.131 0.000 1.178 109 L CA 1.114 56.040 54.840 0.142 0.000 0.970 109 L CB -0.821 41.318 42.059 0.132 0.000 1.179 109 L HN 0.329 nan 8.230 nan 0.000 0.435 110 D N -2.065 118.392 120.400 0.094 0.000 2.486 110 D HA 0.086 4.714 4.640 -0.020 0.000 0.243 110 D C 0.708 177.130 176.300 0.203 0.000 1.146 110 D CA -0.231 53.857 54.000 0.147 0.000 0.821 110 D CB -0.153 40.690 40.800 0.072 0.000 1.201 110 D HN 0.237 nan 8.370 nan 0.000 0.525 111 I N -1.478 119.119 120.570 0.045 0.000 2.823 111 I HA 0.457 4.615 4.170 -0.020 0.000 0.290 111 I C 0.254 176.428 176.117 0.095 0.000 1.091 111 I CA -0.346 60.941 61.300 -0.022 0.000 1.365 111 I CB 0.884 38.679 38.000 -0.342 0.000 1.427 111 I HN -0.229 nan 8.210 nan 0.000 0.583 112 H N 0.576 119.625 119.070 -0.035 0.000 2.998 112 H HA 0.194 4.738 4.556 -0.020 0.000 0.223 112 H C 0.371 175.820 175.328 0.200 0.000 0.906 112 H CA -0.204 55.943 56.048 0.165 0.000 1.014 112 H CB 0.091 29.911 29.762 0.097 0.000 1.389 112 H HN 0.603 nan 8.280 nan 0.000 0.467 113 N N 2.012 120.834 118.700 0.204 0.000 2.411 113 N HA -0.076 4.652 4.740 -0.020 0.000 0.261 113 N C 1.319 176.969 175.510 0.234 0.000 1.248 113 N CA 0.186 53.334 53.050 0.165 0.000 0.885 113 N CB 1.100 39.637 38.487 0.084 0.000 1.062 113 N HN -0.010 nan 8.380 nan 0.000 0.471 114 V N 3.772 123.828 119.914 0.237 0.000 2.317 114 V HA -0.275 3.833 4.120 -0.020 0.000 0.251 114 V C 2.373 178.583 176.094 0.194 0.000 1.065 114 V CA 1.647 64.093 62.300 0.243 0.000 1.049 114 V CB -0.421 31.509 31.823 0.177 0.000 0.651 114 V HN 0.696 nan 8.190 nan 0.000 0.450 115 Q N -0.625 119.251 119.800 0.127 0.000 2.167 115 Q HA -0.180 4.147 4.340 -0.020 0.000 0.202 115 Q C 2.015 178.065 176.000 0.084 0.000 0.970 115 Q CA 1.415 57.272 55.803 0.090 0.000 0.855 115 Q CB -0.410 28.364 28.738 0.059 0.000 0.911 115 Q HN 0.663 nan 8.270 nan 0.000 0.438 116 D N -0.242 120.197 120.400 0.065 0.000 2.084 116 D HA -0.124 4.504 4.640 -0.020 0.000 0.196 116 D C 1.888 178.209 176.300 0.035 0.000 0.985 116 D CA 0.931 54.930 54.000 -0.002 0.000 0.826 116 D CB -0.265 40.479 40.800 -0.093 0.000 0.978 116 D HN 0.325 nan 8.370 nan 0.000 0.456 117 H N 0.129 119.273 119.070 0.122 0.000 2.319 117 H HA -0.109 4.435 4.556 -0.020 0.000 0.297 117 H C 2.264 177.697 175.328 0.176 0.000 1.097 117 H CA 0.777 56.954 56.048 0.215 0.000 1.285 117 H CB -0.412 29.480 29.762 0.217 0.000 1.368 117 H HN 0.084 nan 8.280 nan 0.000 0.495 118 L N 1.231 122.601 121.223 0.244 0.000 1.990 118 L HA -0.219 4.109 4.340 -0.020 0.000 0.213 118 L C 2.508 179.454 176.870 0.127 0.000 1.072 118 L CA 1.729 56.654 54.840 0.141 0.000 0.755 118 L CB -0.554 41.559 42.059 0.090 0.000 0.889 118 L HN 0.148 nan 8.230 nan 0.000 0.432 119 K N -1.028 119.438 120.400 0.110 0.000 2.032 119 K HA -0.176 4.131 4.320 -0.020 0.000 0.209 119 K C 2.043 178.709 176.600 0.109 0.000 1.048 119 K CA 1.300 57.639 56.287 0.085 0.000 0.927 119 K CB -0.156 32.376 32.500 0.052 0.000 0.712 119 K HN 0.255 nan 8.250 nan 0.000 0.441 120 E N 0.949 121.230 120.200 0.135 0.000 2.051 120 E HA -0.163 4.175 4.350 -0.020 0.000 0.192 120 E C 2.163 178.954 176.600 0.318 0.000 0.991 120 E CA 1.075 57.581 56.400 0.176 0.000 0.799 120 E CB -0.240 29.514 29.700 0.089 0.000 0.748 120 E HN 0.291 nan 8.360 nan 0.000 0.449 121 L N 0.572 122.008 121.223 0.356 0.000 2.017 121 L HA -0.164 4.164 4.340 -0.020 0.000 0.208 121 L C 2.629 179.646 176.870 0.246 0.000 1.073 121 L CA 1.163 56.190 54.840 0.313 0.000 0.745 121 L CB -0.675 41.485 42.059 0.169 0.000 0.894 121 L HN 0.060 nan 8.230 nan 0.000 0.432 122 A N 0.229 123.132 122.820 0.139 0.000 1.915 122 A HA -0.313 3.995 4.320 -0.020 0.000 0.220 122 A C 1.927 179.600 177.584 0.149 0.000 1.198 122 A CA 2.446 54.548 52.037 0.109 0.000 0.647 122 A CB -0.729 18.321 19.000 0.084 0.000 0.825 122 A HN 0.420 nan 8.150 nan 0.000 0.456 123 D N -0.604 119.881 120.400 0.142 0.000 2.078 123 D HA -0.142 4.485 4.640 -0.020 0.000 0.193 123 D C 2.282 178.658 176.300 0.128 0.000 0.990 123 D CA 1.437 55.507 54.000 0.117 0.000 0.827 123 D CB -0.416 40.442 40.800 0.096 0.000 0.975 123 D HN 0.457 nan 8.370 nan 0.000 0.451 124 R N 0.011 120.612 120.500 0.168 0.000 2.081 124 R HA -0.154 4.174 4.340 -0.020 0.000 0.235 124 R C 2.401 178.740 176.300 0.065 0.000 1.131 124 R CA 0.818 56.988 56.100 0.117 0.000 0.960 124 R CB -1.059 29.328 30.300 0.145 0.000 0.856 124 R HN 0.344 nan 8.270 nan 0.000 0.436 125 Y N 1.518 121.811 120.300 -0.012 0.000 2.181 125 Y HA -0.143 4.394 4.550 -0.021 0.000 0.288 125 Y C 2.751 178.613 175.900 -0.062 0.000 1.146 125 Y CA 1.298 59.360 58.100 -0.062 0.000 1.164 125 Y CB -0.632 37.802 38.460 -0.043 0.000 0.982 125 Y HN 0.141 nan 8.280 nan 0.000 0.515 126 A N -0.193 122.710 122.820 0.138 0.000 1.908 126 A HA -0.203 4.105 4.320 -0.020 0.000 0.218 126 A C 2.138 179.734 177.584 0.019 0.000 1.181 126 A CA 1.922 54.000 52.037 0.068 0.000 0.627 126 A CB -1.004 18.038 19.000 0.070 0.000 0.818 126 A HN 0.366 nan 8.150 nan 0.000 0.445 127 I N -0.346 120.232 120.570 0.013 0.000 2.127 127 I HA -0.210 3.948 4.170 -0.020 0.000 0.241 127 I C 2.483 178.574 176.117 -0.044 0.000 1.075 127 I CA 1.373 62.668 61.300 -0.009 0.000 1.334 127 I CB -0.539 37.459 38.000 -0.004 0.000 1.040 127 I HN 0.151 nan 8.210 nan 0.000 0.405 128 V N 0.631 120.483 119.914 -0.103 0.000 2.343 128 V HA -0.286 3.821 4.120 -0.020 0.000 0.247 128 V C 2.635 178.642 176.094 -0.144 0.000 1.051 128 V CA 1.794 63.989 62.300 -0.174 0.000 1.036 128 V CB -1.486 30.099 31.823 -0.396 0.000 0.654 128 V HN 0.501 nan 8.190 nan 0.000 0.451 129 A N 0.847 123.589 122.820 -0.129 0.000 1.865 129 A HA -0.249 4.058 4.320 -0.020 0.000 0.217 129 A C 2.101 179.653 177.584 -0.053 0.000 1.191 129 A CA 2.197 54.177 52.037 -0.094 0.000 0.623 129 A CB -0.771 18.199 19.000 -0.051 0.000 0.826 129 A HN 0.591 nan 8.150 nan 0.000 0.444 130 N N 0.204 118.885 118.700 -0.032 0.000 2.166 130 N HA -0.158 4.570 4.740 -0.020 0.000 0.186 130 N C 1.497 176.997 175.510 -0.016 0.000 1.019 130 N CA 1.556 54.594 53.050 -0.020 0.000 0.856 130 N CB -0.499 37.983 38.487 -0.009 0.000 0.993 130 N HN 0.609 nan 8.380 nan 0.000 0.426 131 D N 0.964 121.356 120.400 -0.014 0.000 2.078 131 D HA -0.099 4.529 4.640 -0.020 0.000 0.193 131 D C 1.948 178.252 176.300 0.007 0.000 0.990 131 D CA 0.632 54.630 54.000 -0.002 0.000 0.827 131 D CB -0.419 40.383 40.800 0.004 0.000 0.975 131 D HN -0.017 nan 8.370 nan 0.000 0.451 132 V N 0.740 120.667 119.914 0.022 0.000 2.469 132 V HA -0.212 3.896 4.120 -0.020 0.000 0.251 132 V C 2.665 178.758 176.094 -0.002 0.000 1.064 132 V CA 2.388 64.712 62.300 0.041 0.000 1.066 132 V CB -0.487 31.412 31.823 0.126 0.000 0.667 132 V HN 0.199 nan 8.190 nan 0.000 0.461 133 R N -0.260 120.228 120.500 -0.018 0.000 2.096 133 R HA -0.173 4.155 4.340 -0.020 0.000 0.235 133 R C 2.346 178.631 176.300 -0.025 0.000 1.127 133 R CA 1.942 58.023 56.100 -0.031 0.000 0.968 133 R CB -0.203 30.075 30.300 -0.038 0.000 0.861 133 R HN 0.509 nan 8.270 nan 0.000 0.440 134 K N -0.334 120.056 120.400 -0.017 0.000 2.062 134 K HA 0.018 4.326 4.320 -0.020 0.000 0.205 134 K C 2.078 178.670 176.600 -0.014 0.000 1.051 134 K CA 1.024 57.302 56.287 -0.015 0.000 0.941 134 K CB -0.088 32.406 32.500 -0.010 0.000 0.719 134 K HN 0.201 nan 8.250 nan 0.000 0.440 135 A N 1.737 124.550 122.820 -0.011 0.000 1.986 135 A HA -0.200 4.108 4.320 -0.020 0.000 0.220 135 A C 2.053 179.624 177.584 -0.022 0.000 1.171 135 A CA 1.392 53.421 52.037 -0.014 0.000 0.640 135 A CB -0.813 18.181 19.000 -0.010 0.000 0.811 135 A HN 0.218 nan 8.150 nan 0.000 0.451 136 I N -0.516 120.038 120.570 -0.025 0.000 2.208 136 I HA -0.261 3.897 4.170 -0.020 0.000 0.245 136 I C 2.686 178.788 176.117 -0.025 0.000 1.097 136 I CA 1.321 62.603 61.300 -0.030 0.000 1.363 136 I CB -0.739 37.240 38.000 -0.034 0.000 1.051 136 I HN 0.407 nan 8.210 nan 0.000 0.413 137 G N 1.154 109.941 108.800 -0.022 0.000 2.404 137 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.215 137 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.215 137 G C 1.390 176.280 174.900 -0.017 0.000 1.174 137 G CA 0.730 45.818 45.100 -0.019 0.000 0.780 137 G HN 0.641 nan 8.290 nan 0.000 0.537 138 E N 0.528 120.718 120.200 -0.016 0.000 2.511 138 E HA 0.355 4.693 4.350 -0.020 0.000 0.196 138 E C 0.946 177.536 176.600 -0.017 0.000 1.066 138 E CA 0.168 56.559 56.400 -0.014 0.000 0.871 138 E CB 0.024 29.717 29.700 -0.012 0.000 0.863 138 E HN 0.270 nan 8.360 nan 0.000 0.520 139 A N 1.470 124.278 122.820 -0.020 0.000 2.310 139 A HA 0.249 4.557 4.320 -0.020 0.000 0.300 139 A C 0.371 177.943 177.584 -0.021 0.000 1.269 139 A CA -0.672 51.351 52.037 -0.023 0.000 0.909 139 A CB 0.769 19.752 19.000 -0.028 0.000 1.144 139 A HN -0.012 nan 8.150 nan 0.000 0.540 140 K N 1.083 121.472 120.400 -0.019 0.000 2.186 140 K HA -0.000 4.308 4.320 -0.020 0.000 0.202 140 K C 0.314 176.902 176.600 -0.019 0.000 1.052 140 K CA 0.791 57.068 56.287 -0.018 0.000 0.965 140 K CB 0.036 32.527 32.500 -0.015 0.000 0.746 140 K HN 0.783 nan 8.250 nan 0.000 0.457 141 D N 1.141 121.528 120.400 -0.022 0.000 2.346 141 D HA -0.027 4.601 4.640 -0.020 0.000 0.260 141 D C 0.291 176.577 176.300 -0.024 0.000 1.252 141 D CA 0.138 54.124 54.000 -0.023 0.000 0.895 141 D CB 0.550 41.334 40.800 -0.026 0.000 1.097 141 D HN 0.005 nan 8.370 nan 0.000 0.489 142 D N 3.333 123.720 120.400 -0.022 0.000 2.126 142 D HA -0.208 4.420 4.640 -0.020 0.000 0.190 142 D C 1.022 177.307 176.300 -0.024 0.000 1.001 142 D CA 1.241 55.228 54.000 -0.022 0.000 0.841 142 D CB 0.112 40.901 40.800 -0.019 0.000 0.949 142 D HN 0.563 nan 8.370 nan 0.000 0.446 143 D N -0.006 120.379 120.400 -0.025 0.000 2.104 143 D HA -0.106 4.522 4.640 -0.020 0.000 0.194 143 D C 2.094 178.375 176.300 -0.031 0.000 0.994 143 D CA 1.271 55.255 54.000 -0.027 0.000 0.830 143 D CB -0.640 40.143 40.800 -0.028 0.000 0.959 143 D HN 0.174 nan 8.370 nan 0.000 0.452 144 T N 0.518 115.052 114.554 -0.034 0.000 2.788 144 T HA -0.101 4.236 4.350 -0.020 0.000 0.268 144 T C 1.976 176.651 174.700 -0.042 0.000 1.044 144 T CA 1.378 63.454 62.100 -0.041 0.000 1.139 144 T CB -0.278 68.565 68.868 -0.041 0.000 0.867 144 T HN 0.206 nan 8.240 nan 0.000 0.454 145 A N 1.622 124.421 122.820 -0.035 0.000 1.877 145 A HA -0.164 4.143 4.320 -0.020 0.000 0.216 145 A C 2.077 179.640 177.584 -0.036 0.000 1.186 145 A CA 2.140 54.157 52.037 -0.035 0.000 0.620 145 A CB -0.945 18.038 19.000 -0.029 0.000 0.822 145 A HN 0.543 nan 8.150 nan 0.000 0.443 146 D N -0.234 120.147 120.400 -0.031 0.000 2.104 146 D HA -0.156 4.472 4.640 -0.020 0.000 0.194 146 D C 1.752 178.036 176.300 -0.027 0.000 0.994 146 D CA 1.625 55.609 54.000 -0.027 0.000 0.830 146 D CB -0.217 40.570 40.800 -0.022 0.000 0.959 146 D HN 0.478 nan 8.370 nan 0.000 0.452 147 I N 0.080 120.632 120.570 -0.030 0.000 2.194 147 I HA -0.275 3.883 4.170 -0.020 0.000 0.246 147 I C 2.256 178.344 176.117 -0.049 0.000 1.093 147 I CA 0.824 62.107 61.300 -0.029 0.000 1.355 147 I CB -0.282 37.690 38.000 -0.046 0.000 1.046 147 I HN 0.197 nan 8.210 nan 0.000 0.413 148 L N -0.197 120.986 121.223 -0.066 0.000 2.109 148 L HA -0.155 4.173 4.340 -0.020 0.000 0.207 148 L C 2.599 179.423 176.870 -0.077 0.000 1.086 148 L CA 1.313 56.103 54.840 -0.083 0.000 0.760 148 L CB -0.892 41.127 42.059 -0.067 0.000 0.910 148 L HN 0.226 nan 8.230 nan 0.000 0.437 149 T N 0.063 114.582 114.554 -0.059 0.000 2.746 149 T HA -0.175 4.163 4.350 -0.020 0.000 0.267 149 T C 2.053 176.710 174.700 -0.071 0.000 1.039 149 T CA 1.343 63.408 62.100 -0.059 0.000 1.142 149 T CB -0.236 68.606 68.868 -0.043 0.000 0.866 149 T HN 0.440 nan 8.240 nan 0.000 0.444 150 A N 1.494 124.286 122.820 -0.047 0.000 1.877 150 A HA 0.172 4.480 4.320 -0.020 0.000 0.216 150 A C 2.660 180.168 177.584 -0.126 0.000 1.186 150 A CA 1.823 53.854 52.037 -0.010 0.000 0.620 150 A CB -1.143 17.908 19.000 0.085 0.000 0.822 150 A HN 0.506 nan 8.150 nan 0.000 0.443 151 A N -0.815 121.842 122.820 -0.271 0.000 1.902 151 A HA -0.096 4.212 4.320 -0.020 0.000 0.217 151 A C 2.496 179.844 177.584 -0.394 0.000 1.181 151 A CA 2.196 53.816 52.037 -0.695 0.000 0.623 151 A CB -1.035 17.726 19.000 -0.398 0.000 0.818 151 A HN 0.597 nan 8.150 nan 0.000 0.443 152 S N -0.653 114.926 115.700 -0.202 0.000 2.353 152 S HA -0.253 4.205 4.470 -0.020 0.000 0.222 152 S C 2.193 176.667 174.600 -0.210 0.000 1.035 152 S CA 1.836 59.942 58.200 -0.157 0.000 1.025 152 S CB -0.377 62.764 63.200 -0.099 0.000 0.902 152 S HN 0.559 nan 8.310 nan 0.000 0.440 153 R N 0.621 121.008 120.500 -0.188 0.000 2.119 153 R HA -0.127 4.201 4.340 -0.020 0.000 0.246 153 R C 1.847 177.984 176.300 -0.272 0.000 1.146 153 R CA 2.197 58.192 56.100 -0.176 0.000 0.962 153 R CB -0.397 29.834 30.300 -0.114 0.000 0.863 153 R HN 0.419 nan 8.270 nan 0.000 0.442 154 D N -0.610 119.553 120.400 -0.395 0.000 2.123 154 D HA -0.095 4.533 4.640 -0.020 0.000 0.200 154 D C 1.764 177.377 176.300 -1.144 0.000 0.976 154 D CA 0.620 54.182 54.000 -0.729 0.000 0.831 154 D CB -0.042 40.374 40.800 -0.639 0.000 0.974 154 D HN 0.099 nan 8.370 nan 0.000 0.469 155 L N 1.218 121.999 121.223 -0.736 0.000 2.012 155 L HA -0.187 4.141 4.340 -0.020 0.000 0.210 155 L C 1.692 178.384 176.870 -0.297 0.000 1.073 155 L CA 1.726 56.268 54.840 -0.498 0.000 0.748 155 L CB -0.986 40.887 42.059 -0.309 0.000 0.891 155 L HN 0.028 nan 8.230 nan 0.000 0.431 156 D N -0.536 119.720 120.400 -0.241 0.000 2.144 156 D HA -0.204 4.424 4.640 -0.020 0.000 0.199 156 D C 2.195 178.462 176.300 -0.056 0.000 0.984 156 D CA 1.035 54.965 54.000 -0.116 0.000 0.834 156 D CB 0.025 40.757 40.800 -0.113 0.000 0.955 156 D HN 0.283 nan 8.370 nan 0.000 0.465 157 K N -0.089 120.220 120.400 -0.151 0.000 2.057 157 K HA -0.078 4.230 4.320 -0.020 0.000 0.206 157 K C 2.164 178.759 176.600 -0.009 0.000 1.050 157 K CA 0.707 56.983 56.287 -0.019 0.000 0.935 157 K CB -0.214 32.212 32.500 -0.124 0.000 0.715 157 K HN 0.164 nan 8.250 nan 0.000 0.439 158 F N 0.853 120.579 119.950 -0.374 0.000 2.075 158 F HA -0.258 4.257 4.527 -0.021 0.000 0.297 158 F C 2.379 177.938 175.800 -0.402 0.000 1.113 158 F CA 0.065 57.617 58.000 -0.747 0.000 1.218 158 F CB -0.320 38.062 39.000 -1.029 0.000 0.984 158 F HN 0.108 nan 8.300 nan 0.000 0.472 159 L N 0.584 121.820 121.223 0.023 0.000 1.990 159 L HA -0.271 4.057 4.340 -0.020 0.000 0.213 159 L C 2.189 179.156 176.870 0.161 0.000 1.072 159 L CA 1.972 56.850 54.840 0.063 0.000 0.755 159 L CB -1.296 40.825 42.059 0.103 0.000 0.889 159 L HN 0.369 nan 8.230 nan 0.000 0.432 160 W N -0.315 121.002 121.300 0.028 0.000 2.318 160 W HA -0.292 4.355 4.660 -0.023 0.000 0.313 160 W C 2.242 178.922 176.519 0.270 0.000 1.221 160 W CA 1.798 59.207 57.345 0.107 0.000 1.266 160 W CB -0.825 28.680 29.460 0.075 0.000 1.150 160 W HN 0.203 nan 8.180 nan 0.000 0.496 161 F N 0.457 120.303 119.950 -0.174 0.000 2.146 161 F HA -0.141 4.375 4.527 -0.018 0.000 0.298 161 F C 2.371 178.083 175.800 -0.145 0.000 1.096 161 F CA 1.277 59.088 58.000 -0.315 0.000 1.275 161 F CB -1.312 37.676 39.000 -0.019 0.000 1.008 161 F HN -0.108 nan 8.300 nan 0.000 0.480 162 I N -0.283 120.367 120.570 0.133 0.000 2.142 162 I HA -0.287 3.871 4.170 -0.020 0.000 0.240 162 I C 2.295 178.426 176.117 0.024 0.000 1.078 162 I CA 1.448 62.772 61.300 0.039 0.000 1.343 162 I CB -0.647 37.309 38.000 -0.073 0.000 1.046 162 I HN 0.112 nan 8.210 nan 0.000 0.405 163 E N 0.809 121.042 120.200 0.055 0.000 2.070 163 E HA -0.208 4.130 4.350 -0.020 0.000 0.197 163 E C 2.246 178.873 176.600 0.046 0.000 1.004 163 E CA 1.760 58.204 56.400 0.073 0.000 0.805 163 E CB -0.139 29.641 29.700 0.133 0.000 0.744 163 E HN 0.358 nan 8.360 nan 0.000 0.451 164 S N 0.882 116.585 115.700 0.006 0.000 2.465 164 S HA -0.078 4.379 4.470 -0.020 0.000 0.241 164 S C 1.354 175.907 174.600 -0.078 0.000 1.000 164 S CA 0.545 58.716 58.200 -0.049 0.000 0.964 164 S CB -0.111 62.958 63.200 -0.218 0.000 0.763 164 S HN 0.251 nan 8.310 nan 0.000 0.512 165 N N 0.634 119.288 118.700 -0.076 0.000 2.373 165 N HA 0.202 4.930 4.740 -0.020 0.000 0.181 165 N C 0.047 175.543 175.510 -0.022 0.000 1.082 165 N CA 0.178 53.185 53.050 -0.072 0.000 0.885 165 N CB 0.266 38.700 38.487 -0.090 0.000 0.977 165 N HN 0.393 nan 8.380 nan 0.000 0.462 166 I N 2.998 123.569 120.570 0.002 0.000 2.436 166 I HA -0.011 4.147 4.170 -0.020 0.000 0.289 166 I C 0.978 177.106 176.117 0.019 0.000 1.083 166 I CA -0.220 61.092 61.300 0.021 0.000 1.372 166 I CB 0.482 38.503 38.000 0.036 0.000 1.408 166 I HN 0.087 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 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