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 1ay2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIELMIVIA IVGILAAVAL PAYQDYTARA QVSEAILLAE GQKSAVTEYY DATA SEQUENCE LNHGKWPENN TSAGVASPPS DIKGKYVKEV EVKNGVVTAT MLSSGVNNEI DATA SEQUENCE KGKKLSLWAR RENGSVKWFc GQPVTRTDDD TVADAKDGKE IDTKHLPSTc DATA SEQUENCE RDNFDAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.935 123.157 121.223 -0.002 0.000 2.068 3 L HA 0.376 4.716 4.340 -0.000 0.000 0.204 3 L C 2.241 179.109 176.870 -0.003 0.000 1.076 3 L CA 1.289 56.127 54.840 -0.002 0.000 0.753 3 L CB -0.625 41.432 42.059 -0.002 0.000 0.910 3 L HN 0.726 nan 8.230 nan 0.000 0.439 4 I N -0.100 120.469 120.570 -0.002 0.000 2.145 4 I HA -0.348 3.822 4.170 -0.000 0.000 0.244 4 I C 2.448 178.563 176.117 -0.003 0.000 1.075 4 I CA 1.795 63.093 61.300 -0.003 0.000 1.332 4 I CB -0.176 37.822 38.000 -0.002 0.000 1.033 4 I HN 0.394 nan 8.210 nan 0.000 0.410 5 E N -0.243 119.955 120.200 -0.003 0.000 2.072 5 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 5 E C 2.016 178.613 176.600 -0.004 0.000 0.985 5 E CA 1.303 57.701 56.400 -0.004 0.000 0.801 5 E CB -0.384 29.314 29.700 -0.003 0.000 0.750 5 E HN 0.469 nan 8.360 nan 0.000 0.452 6 L N 0.038 121.259 121.223 -0.004 0.000 2.027 6 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 6 L C 2.096 178.963 176.870 -0.005 0.000 1.074 6 L CA 1.800 56.638 54.840 -0.005 0.000 0.745 6 L CB -0.395 41.661 42.059 -0.004 0.000 0.898 6 L HN 0.248 nan 8.230 nan 0.000 0.433 7 M N -1.258 118.339 119.600 -0.004 0.000 2.346 7 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 7 M C 2.057 178.355 176.300 -0.004 0.000 1.064 7 M CA 1.593 56.890 55.300 -0.004 0.000 1.083 7 M CB -0.301 32.297 32.600 -0.003 0.000 1.399 7 M HN 0.307 nan 8.290 nan 0.000 0.435 8 I N -1.242 119.325 120.570 -0.004 0.000 2.480 8 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 8 I C 2.142 178.255 176.117 -0.006 0.000 1.124 8 I CA 0.520 61.818 61.300 -0.005 0.000 1.444 8 I CB -0.004 37.994 38.000 -0.004 0.000 1.098 8 I HN -0.012 nan 8.210 nan 0.000 0.428 9 V N 0.966 120.877 119.914 -0.006 0.000 2.427 9 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 9 V C 2.347 178.435 176.094 -0.009 0.000 1.051 9 V CA 1.293 63.588 62.300 -0.008 0.000 1.048 9 V CB -0.331 31.487 31.823 -0.008 0.000 0.666 9 V HN 0.265 nan 8.190 nan 0.000 0.456 10 I N 0.790 121.355 120.570 -0.008 0.000 2.226 10 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 10 I C 2.700 178.812 176.117 -0.008 0.000 1.100 10 I CA 1.897 63.192 61.300 -0.008 0.000 1.374 10 I CB -1.751 36.245 38.000 -0.007 0.000 1.057 10 I HN 0.289 nan 8.210 nan 0.000 0.413 11 A N 1.538 124.354 122.820 -0.007 0.000 1.877 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 11 A C 2.304 179.884 177.584 -0.007 0.000 1.186 11 A CA 2.103 54.136 52.037 -0.006 0.000 0.620 11 A CB -0.936 18.062 19.000 -0.005 0.000 0.822 11 A HN 0.553 nan 8.150 nan 0.000 0.443 12 I N -3.050 117.515 120.570 -0.008 0.000 2.353 12 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 12 I C 1.951 178.061 176.117 -0.012 0.000 1.119 12 I CA 1.249 62.544 61.300 -0.009 0.000 1.417 12 I CB -0.472 37.523 38.000 -0.008 0.000 1.078 12 I HN 0.014 nan 8.210 nan 0.000 0.421 13 V N 2.190 122.096 119.914 -0.013 0.000 2.358 13 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 13 V C 2.775 178.858 176.094 -0.018 0.000 1.047 13 V CA 2.150 64.440 62.300 -0.018 0.000 1.035 13 V CB -1.275 30.537 31.823 -0.019 0.000 0.658 13 V HN 0.649 nan 8.190 nan 0.000 0.452 14 G N 0.691 109.482 108.800 -0.015 0.000 2.432 14 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 14 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 14 G C 1.487 176.381 174.900 -0.010 0.000 1.135 14 G CA 1.276 46.368 45.100 -0.013 0.000 0.767 14 G HN 0.686 nan 8.290 nan 0.000 0.550 15 I N -2.109 118.456 120.570 -0.009 0.000 2.406 15 I HA 0.108 4.278 4.170 -0.000 0.000 0.249 15 I C 2.385 178.497 176.117 -0.008 0.000 1.122 15 I CA 0.385 61.681 61.300 -0.006 0.000 1.431 15 I CB -0.338 37.660 38.000 -0.004 0.000 1.087 15 I HN -0.067 nan 8.210 nan 0.000 0.424 16 L N 1.986 123.202 121.223 -0.012 0.000 2.013 16 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 16 L C 2.906 179.765 176.870 -0.019 0.000 1.073 16 L CA 2.322 57.153 54.840 -0.015 0.000 0.753 16 L CB -1.213 40.834 42.059 -0.020 0.000 0.890 16 L HN 0.414 nan 8.230 nan 0.000 0.432 17 A N -1.066 121.739 122.820 -0.025 0.000 1.902 17 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 17 A C 2.458 180.033 177.584 -0.015 0.000 1.181 17 A CA 1.847 53.865 52.037 -0.032 0.000 0.623 17 A CB -0.970 18.008 19.000 -0.036 0.000 0.818 17 A HN 0.422 nan 8.150 nan 0.000 0.443 18 A N -0.841 121.975 122.820 -0.006 0.000 1.933 18 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 18 A C 2.246 179.836 177.584 0.010 0.000 1.175 18 A CA 1.687 53.727 52.037 0.004 0.000 0.628 18 A CB -0.848 18.154 19.000 0.005 0.000 0.814 18 A HN 0.374 nan 8.150 nan 0.000 0.444 19 V N -0.380 119.537 119.914 0.005 0.000 2.358 19 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 19 V C 3.027 179.129 176.094 0.014 0.000 1.047 19 V CA 1.964 64.269 62.300 0.009 0.000 1.035 19 V CB -0.852 30.972 31.823 0.002 0.000 0.658 19 V HN 0.621 nan 8.190 nan 0.000 0.452 20 A N -0.552 122.271 122.820 0.006 0.000 1.873 20 A HA -0.185 4.134 4.320 -0.000 0.000 0.215 20 A C 2.129 179.742 177.584 0.049 0.000 1.186 20 A CA 1.912 53.956 52.037 0.011 0.000 0.616 20 A CB -0.668 18.317 19.000 -0.025 0.000 0.823 20 A HN 0.440 nan 8.150 nan 0.000 0.442 21 L N 0.884 122.133 121.223 0.043 0.000 2.011 21 L HA -0.197 4.143 4.340 -0.000 0.000 0.225 21 L C -0.436 176.505 176.870 0.118 0.000 1.084 21 L CA 3.194 58.086 54.840 0.085 0.000 0.791 21 L CB -1.239 40.852 42.059 0.053 0.000 0.898 21 L HN 0.252 nan 8.230 nan 0.000 0.440 22 P HA -0.265 nan 4.420 nan 0.000 0.216 22 P C 1.423 178.785 177.300 0.103 0.000 1.157 22 P CA 2.550 65.700 63.100 0.083 0.000 0.880 22 P CB -0.303 31.431 31.700 0.057 0.000 0.791 23 A N -0.897 121.987 122.820 0.106 0.000 1.877 23 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 23 A C 2.410 180.101 177.584 0.178 0.000 1.186 23 A CA 1.656 53.764 52.037 0.118 0.000 0.620 23 A CB -1.894 17.157 19.000 0.087 0.000 0.822 23 A HN 0.198 nan 8.150 nan 0.000 0.443 24 Y N -0.019 120.310 120.300 0.048 0.000 2.263 24 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 24 Y C 2.485 178.447 175.900 0.104 0.000 1.130 24 Y CA 2.052 60.194 58.100 0.070 0.000 1.179 24 Y CB -0.311 38.157 38.460 0.014 0.000 0.998 24 Y HN 0.356 nan 8.280 nan 0.000 0.532 25 Q N 0.635 120.512 119.800 0.129 0.000 2.112 25 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 25 Q C 1.459 177.451 176.000 -0.012 0.000 0.987 25 Q CA 2.299 58.116 55.803 0.024 0.000 0.858 25 Q CB -0.318 28.460 28.738 0.066 0.000 0.905 25 Q HN 0.495 nan 8.270 nan 0.000 0.420 26 D N -1.753 118.686 120.400 0.066 0.000 2.323 26 D HA -0.074 4.565 4.640 -0.000 0.000 0.209 26 D C 1.168 177.513 176.300 0.075 0.000 0.973 26 D CA 0.308 54.369 54.000 0.101 0.000 0.874 26 D CB -0.065 40.817 40.800 0.137 0.000 0.930 26 D HN 0.310 nan 8.370 nan 0.000 0.521 27 Y N 1.867 122.114 120.300 -0.088 0.000 2.153 27 Y HA -0.219 4.331 4.550 -0.000 0.000 0.289 27 Y C 2.511 178.296 175.900 -0.191 0.000 1.127 27 Y CA 2.148 60.184 58.100 -0.107 0.000 1.131 27 Y CB -0.552 37.849 38.460 -0.099 0.000 0.995 27 Y HN 0.003 nan 8.280 nan 0.000 0.505 28 T N -1.126 113.290 114.554 -0.231 0.000 2.652 28 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 28 T C 2.149 176.613 174.700 -0.394 0.000 1.039 28 T CA 1.634 63.517 62.100 -0.362 0.000 1.153 28 T CB -1.298 67.317 68.868 -0.421 0.000 0.863 28 T HN 0.356 nan 8.240 nan 0.000 0.428 29 A N 1.938 124.552 122.820 -0.343 0.000 1.948 29 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 29 A C 2.601 179.982 177.584 -0.339 0.000 1.177 29 A CA 1.785 53.582 52.037 -0.400 0.000 0.636 29 A CB -0.743 17.931 19.000 -0.544 0.000 0.815 29 A HN 0.584 nan 8.150 nan 0.000 0.449 30 R N -1.012 119.333 120.500 -0.258 0.000 2.073 30 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 30 R C 2.533 178.666 176.300 -0.278 0.000 1.120 30 R CA 1.053 57.031 56.100 -0.204 0.000 0.967 30 R CB -0.384 29.798 30.300 -0.197 0.000 0.862 30 R HN 0.519 nan 8.270 nan 0.000 0.436 31 A N 1.194 123.775 122.820 -0.398 0.000 1.902 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 31 A C 2.015 179.425 177.584 -0.290 0.000 1.181 31 A CA 1.201 53.043 52.037 -0.325 0.000 0.623 31 A CB -0.335 18.456 19.000 -0.349 0.000 0.818 31 A HN 0.334 nan 8.150 nan 0.000 0.443 32 Q N -0.342 119.172 119.800 -0.477 0.000 2.124 32 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 32 Q C 2.074 177.951 176.000 -0.204 0.000 0.977 32 Q CA 1.820 57.267 55.803 -0.595 0.000 0.850 32 Q CB -0.522 27.714 28.738 -0.836 0.000 0.901 32 Q HN 0.747 nan 8.270 nan 0.000 0.429 33 V N -2.225 117.592 119.914 -0.161 0.000 3.217 33 V HA -0.043 4.077 4.120 -0.000 0.000 0.264 33 V C 1.783 177.854 176.094 -0.038 0.000 1.135 33 V CA 1.252 63.512 62.300 -0.066 0.000 1.142 33 V CB -0.043 31.753 31.823 -0.045 0.000 0.754 33 V HN 0.125 nan 8.190 nan 0.000 0.484 34 S N 0.603 116.266 115.700 -0.061 0.000 2.383 34 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 34 S C 1.867 176.467 174.600 -0.000 0.000 1.030 34 S CA 2.121 60.298 58.200 -0.038 0.000 1.002 34 S CB -0.380 62.785 63.200 -0.058 0.000 0.829 34 S HN 0.869 nan 8.310 nan 0.000 0.467 35 E N 1.171 121.396 120.200 0.043 0.000 2.072 35 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 35 E C 2.234 178.858 176.600 0.041 0.000 0.985 35 E CA 0.898 57.338 56.400 0.067 0.000 0.801 35 E CB -0.242 29.556 29.700 0.163 0.000 0.750 35 E HN 0.464 nan 8.360 nan 0.000 0.452 36 A N 1.457 124.304 122.820 0.044 0.000 1.883 36 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 36 A C 2.178 179.770 177.584 0.013 0.000 1.186 36 A CA 1.517 53.572 52.037 0.030 0.000 0.624 36 A CB -0.743 18.275 19.000 0.029 0.000 0.822 36 A HN 0.346 nan 8.150 nan 0.000 0.444 37 I N -1.244 119.330 120.570 0.006 0.000 2.361 37 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 37 I C 2.328 178.429 176.117 -0.027 0.000 1.133 37 I CA 0.953 62.249 61.300 -0.007 0.000 1.413 37 I CB -0.192 37.801 38.000 -0.011 0.000 1.073 37 I HN 0.283 nan 8.210 nan 0.000 0.424 38 L N -0.003 121.207 121.223 -0.021 0.000 2.209 38 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 38 L C 2.210 179.057 176.870 -0.038 0.000 1.094 38 L CA 1.368 56.187 54.840 -0.034 0.000 0.790 38 L CB -0.255 41.790 42.059 -0.023 0.000 0.932 38 L HN 0.126 nan 8.230 nan 0.000 0.447 39 L N -1.138 120.072 121.223 -0.022 0.000 2.131 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 39 L C 2.472 179.324 176.870 -0.029 0.000 1.092 39 L CA 1.196 56.024 54.840 -0.020 0.000 0.759 39 L CB -0.581 41.475 42.059 -0.006 0.000 0.903 39 L HN 0.327 nan 8.230 nan 0.000 0.435 40 A N -0.559 122.242 122.820 -0.032 0.000 1.975 40 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 40 A C 2.067 179.582 177.584 -0.115 0.000 1.170 40 A CA 0.854 52.866 52.037 -0.041 0.000 0.656 40 A CB -0.216 18.778 19.000 -0.009 0.000 0.821 40 A HN 0.393 nan 8.150 nan 0.000 0.449 41 E N -0.267 119.848 120.200 -0.141 0.000 2.274 41 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 41 E C 2.025 178.504 176.600 -0.201 0.000 0.996 41 E CA 0.472 56.734 56.400 -0.230 0.000 0.840 41 E CB -0.256 29.331 29.700 -0.188 0.000 0.772 41 E HN 0.611 nan 8.360 nan 0.000 0.491 42 G N 1.363 110.091 108.800 -0.121 0.000 2.446 42 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 42 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 42 G C 1.462 176.315 174.900 -0.077 0.000 1.168 42 G CA 0.563 45.612 45.100 -0.084 0.000 0.771 42 G HN 0.134 nan 8.290 nan 0.000 0.551 43 Q N 0.330 120.088 119.800 -0.070 0.000 2.508 43 Q HA 0.049 4.389 4.340 -0.000 0.000 0.214 43 Q C 2.367 178.335 176.000 -0.054 0.000 0.979 43 Q CA 0.730 56.514 55.803 -0.032 0.000 0.911 43 Q CB -0.056 28.681 28.738 -0.002 0.000 0.969 43 Q HN 0.532 nan 8.270 nan 0.000 0.504 44 K N -1.093 119.173 120.400 -0.223 0.000 2.217 44 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 44 K C 2.083 178.693 176.600 0.016 0.000 1.051 44 K CA 0.901 56.993 56.287 -0.325 0.000 0.952 44 K CB -0.048 31.882 32.500 -0.950 0.000 0.736 44 K HN 0.051 nan 8.250 nan 0.000 0.453 45 S N 1.167 116.870 115.700 0.006 0.000 2.348 45 S HA -0.155 4.315 4.470 -0.000 0.000 0.221 45 S C 2.153 176.841 174.600 0.146 0.000 1.033 45 S CA 1.290 59.534 58.200 0.075 0.000 1.010 45 S CB -0.209 63.011 63.200 0.034 0.000 0.891 45 S HN 0.376 nan 8.310 nan 0.000 0.442 46 A N 0.826 123.727 122.820 0.135 0.000 1.892 46 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 46 A C 2.359 180.105 177.584 0.269 0.000 1.188 46 A CA 2.072 54.215 52.037 0.178 0.000 0.631 46 A CB -1.196 17.889 19.000 0.142 0.000 0.822 46 A HN 0.460 nan 8.150 nan 0.000 0.447 47 V N -0.476 119.633 119.914 0.324 0.000 2.358 47 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 47 V C 2.751 179.147 176.094 0.503 0.000 1.047 47 V CA 2.438 65.007 62.300 0.447 0.000 1.035 47 V CB -1.116 31.059 31.823 0.587 0.000 0.658 47 V HN 0.632 nan 8.190 nan 0.000 0.452 48 T N -0.791 114.063 114.554 0.501 0.000 2.746 48 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 48 T C 1.907 176.783 174.700 0.293 0.000 1.039 48 T CA 1.625 63.984 62.100 0.433 0.000 1.142 48 T CB -0.169 68.954 68.868 0.425 0.000 0.866 48 T HN 0.383 nan 8.240 nan 0.000 0.444 49 E N 0.271 120.619 120.200 0.248 0.000 2.031 49 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 49 E C 1.794 178.491 176.600 0.162 0.000 0.994 49 E CA 1.091 57.597 56.400 0.176 0.000 0.800 49 E CB -0.487 29.308 29.700 0.158 0.000 0.752 49 E HN 0.570 nan 8.360 nan 0.000 0.447 50 Y N -0.477 119.888 120.300 0.108 0.000 2.097 50 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 50 Y C 2.244 178.007 175.900 -0.229 0.000 1.152 50 Y CA 2.147 60.217 58.100 -0.048 0.000 1.136 50 Y CB -0.751 37.684 38.460 -0.041 0.000 0.975 50 Y HN 0.231 nan 8.280 nan 0.000 0.498 51 Y N -0.698 119.600 120.300 -0.005 0.000 2.333 51 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 51 Y C 1.964 177.739 175.900 -0.208 0.000 1.144 51 Y CA 1.244 59.179 58.100 -0.276 0.000 1.228 51 Y CB -0.359 37.716 38.460 -0.641 0.000 0.985 51 Y HN 0.203 nan 8.280 nan 0.000 0.542 52 L N 0.385 121.568 121.223 -0.068 0.000 2.131 52 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 52 L C 1.646 178.455 176.870 -0.102 0.000 1.087 52 L CA 1.658 56.436 54.840 -0.102 0.000 0.767 52 L CB -1.136 40.940 42.059 0.028 0.000 0.917 52 L HN 0.260 nan 8.230 nan 0.000 0.441 53 N N -1.719 116.989 118.700 0.014 0.000 2.571 53 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 53 N C 0.450 175.960 175.510 0.000 0.000 1.154 53 N CA 0.532 53.591 53.050 0.015 0.000 0.907 53 N CB 0.150 38.621 38.487 -0.027 0.000 0.977 53 N HN 0.477 nan 8.380 nan 0.000 0.449 54 H N -3.219 115.647 119.070 -0.341 0.000 3.710 54 H HA 0.270 4.826 4.556 -0.000 0.000 0.245 54 H C 1.355 176.487 175.328 -0.326 0.000 1.011 54 H CA 0.301 56.164 56.048 -0.308 0.000 1.098 54 H CB 0.151 29.725 29.762 -0.312 0.000 1.406 54 H HN 0.054 nan 8.280 nan 0.000 0.657 55 G N 0.152 108.685 108.800 -0.445 0.000 2.175 55 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 55 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 55 G C 0.215 174.857 174.900 -0.429 0.000 0.982 55 G CA 0.224 44.974 45.100 -0.583 0.000 0.641 55 G HN 0.274 nan 8.290 nan 0.000 0.527 56 K N -0.525 119.733 120.400 -0.236 0.000 2.318 56 K HA 0.487 4.807 4.320 -0.000 0.000 0.249 56 K C -0.708 175.980 176.600 0.147 0.000 0.942 56 K CA -0.949 55.360 56.287 0.036 0.000 0.808 56 K CB 1.258 33.855 32.500 0.162 0.000 1.189 56 K HN 0.137 nan 8.250 nan 0.000 0.428 57 W N 4.225 125.709 121.300 0.308 0.000 2.272 57 W HA 0.200 4.860 4.660 0.000 0.000 0.318 57 W C -1.561 174.862 176.519 -0.161 0.000 1.255 57 W CA -1.456 55.968 57.345 0.132 0.000 1.200 57 W CB 0.330 29.798 29.460 0.013 0.000 1.170 57 W HN 0.329 nan 8.180 nan 0.000 0.549 58 P HA -0.131 nan 4.420 nan 0.000 0.265 58 P C 0.194 177.345 177.300 -0.248 0.000 1.193 58 P CA 0.589 63.219 63.100 -0.782 0.000 0.765 58 P CB 1.090 32.368 31.700 -0.703 0.000 0.823 59 E N 2.658 122.736 120.200 -0.202 0.000 2.170 59 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 59 E C 0.306 176.880 176.600 -0.044 0.000 0.981 59 E CA 0.785 57.148 56.400 -0.063 0.000 0.830 59 E CB 0.319 30.004 29.700 -0.026 0.000 0.775 59 E HN 0.621 nan 8.360 nan 0.000 0.470 60 N N -2.028 116.638 118.700 -0.057 0.000 3.316 60 N HA 0.098 4.838 4.740 -0.000 0.000 0.300 60 N C -0.070 175.433 175.510 -0.012 0.000 1.567 60 N CA -0.568 52.470 53.050 -0.020 0.000 0.821 60 N CB -0.118 38.366 38.487 -0.005 0.000 1.748 60 N HN -0.281 nan 8.380 nan 0.000 0.603 61 N N -0.869 117.836 118.700 0.009 0.000 2.069 61 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 61 N C 0.957 176.485 175.510 0.030 0.000 1.031 61 N CA 2.278 55.342 53.050 0.023 0.000 0.852 61 N CB -0.464 38.037 38.487 0.024 0.000 1.018 61 N HN 0.626 nan 8.380 nan 0.000 0.423 62 T N -0.229 114.342 114.554 0.028 0.000 2.708 62 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 62 T C 2.045 176.782 174.700 0.061 0.000 1.037 62 T CA 1.369 63.494 62.100 0.043 0.000 1.146 62 T CB -0.443 68.447 68.868 0.037 0.000 0.865 62 T HN 0.160 nan 8.240 nan 0.000 0.435 63 S N 1.810 117.531 115.700 0.036 0.000 2.359 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 63 S C 2.542 177.198 174.600 0.094 0.000 1.039 63 S CA 1.214 59.441 58.200 0.045 0.000 1.042 63 S CB -0.690 62.418 63.200 -0.153 0.000 0.915 63 S HN 0.618 nan 8.310 nan 0.000 0.439 64 A N 0.374 123.196 122.820 0.004 0.000 2.067 64 A HA 0.360 4.680 4.320 -0.000 0.000 0.219 64 A C 1.674 179.362 177.584 0.175 0.000 1.158 64 A CA 1.192 53.300 52.037 0.118 0.000 0.661 64 A CB -0.963 18.081 19.000 0.074 0.000 0.801 64 A HN 1.241 nan 8.150 nan 0.000 0.452 65 G N -1.290 107.587 108.800 0.129 0.000 2.203 65 G HA2 0.021 3.981 3.960 -0.000 0.000 0.231 65 G HA3 0.021 3.981 3.960 -0.000 0.000 0.231 65 G C 0.134 175.084 174.900 0.083 0.000 1.058 65 G CA 0.546 45.714 45.100 0.113 0.000 0.781 65 G HN 1.759 nan 8.290 nan 0.000 0.496 66 V N -3.403 116.551 119.914 0.067 0.000 3.181 66 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 66 V C 0.926 177.043 176.094 0.038 0.000 1.173 66 V CA -0.706 61.623 62.300 0.049 0.000 1.052 66 V CB 1.403 33.254 31.823 0.046 0.000 1.123 66 V HN 1.925 nan 8.190 nan 0.000 0.454 67 A N 1.337 124.174 122.820 0.028 0.000 2.545 67 A HA 0.353 4.673 4.320 -0.000 0.000 0.253 67 A C 1.653 179.251 177.584 0.023 0.000 1.074 67 A CA 0.568 52.619 52.037 0.023 0.000 0.760 67 A CB -0.407 18.603 19.000 0.016 0.000 1.005 67 A HN 1.857 nan 8.150 nan 0.000 0.506 68 S N 2.732 118.447 115.700 0.024 0.000 2.372 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 68 S C -1.460 173.150 174.600 0.017 0.000 1.044 68 S CA 1.316 59.529 58.200 0.022 0.000 1.050 68 S CB -1.673 61.541 63.200 0.022 0.000 0.901 68 S HN 0.639 nan 8.310 nan 0.000 0.447 69 P HA 0.361 nan 4.420 nan 0.000 0.296 69 P C -2.062 175.244 177.300 0.011 0.000 1.306 69 P CA -2.307 60.800 63.100 0.011 0.000 0.818 69 P CB 1.486 33.191 31.700 0.009 0.000 0.969 70 P HA -0.195 nan 4.420 nan 0.000 0.217 70 P C 1.013 178.317 177.300 0.007 0.000 1.151 70 P CA 1.598 64.705 63.100 0.011 0.000 0.849 70 P CB -0.340 31.367 31.700 0.011 0.000 0.787 71 S N -0.055 115.648 115.700 0.005 0.000 2.493 71 S HA -0.111 4.359 4.470 -0.000 0.000 0.243 71 S C 1.247 175.848 174.600 0.000 0.000 0.991 71 S CA 1.212 59.413 58.200 0.002 0.000 0.957 71 S CB -0.712 62.490 63.200 0.002 0.000 0.756 71 S HN 0.281 nan 8.310 nan 0.000 0.521 72 D N 0.833 121.234 120.400 0.002 0.000 2.350 72 D HA 0.165 4.805 4.640 -0.000 0.000 0.213 72 D C 0.268 176.568 176.300 -0.001 0.000 1.031 72 D CA 0.312 54.312 54.000 0.000 0.000 0.861 72 D CB 0.132 40.934 40.800 0.003 0.000 0.926 72 D HN 0.401 nan 8.370 nan 0.000 0.520 73 I N 2.354 122.924 120.570 0.001 0.000 2.317 73 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 73 I C 0.146 176.261 176.117 -0.004 0.000 1.119 73 I CA -0.410 60.890 61.300 -0.001 0.000 1.228 73 I CB -0.014 37.988 38.000 0.004 0.000 1.476 73 I HN -0.233 nan 8.210 nan 0.000 0.514 74 K N 3.190 123.583 120.400 -0.011 0.000 2.443 74 K HA 0.922 5.242 4.320 -0.000 0.000 0.251 74 K C -0.423 176.158 176.600 -0.031 0.000 0.972 74 K CA -0.923 55.354 56.287 -0.016 0.000 0.833 74 K CB 2.563 35.054 32.500 -0.016 0.000 1.317 74 K HN 0.280 nan 8.250 nan 0.000 0.441 75 G N 0.851 109.625 108.800 -0.044 0.000 3.243 75 G HA2 0.229 4.189 3.960 -0.000 0.000 0.248 75 G HA3 0.229 4.189 3.960 -0.000 0.000 0.248 75 G C -0.313 174.496 174.900 -0.151 0.000 1.267 75 G CA -0.844 44.205 45.100 -0.086 0.000 0.906 75 G HN 0.558 nan 8.290 nan 0.000 0.592 76 K N -1.022 119.199 120.400 -0.297 0.000 2.057 76 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 76 K C 1.467 177.769 176.600 -0.497 0.000 1.049 76 K CA 1.800 57.774 56.287 -0.521 0.000 0.931 76 K CB -0.141 31.768 32.500 -0.984 0.000 0.714 76 K HN 0.470 nan 8.250 nan 0.000 0.440 77 Y N -0.785 119.500 120.300 -0.026 0.000 2.432 77 Y HA 0.231 4.781 4.550 0.000 0.000 0.252 77 Y C 0.254 176.138 175.900 -0.027 0.000 1.097 77 Y CA -0.730 57.351 58.100 -0.031 0.000 1.250 77 Y CB 0.574 39.008 38.460 -0.044 0.000 1.245 77 Y HN -0.291 nan 8.280 nan 0.000 0.522 78 V N 2.098 122.058 119.914 0.077 0.000 2.481 78 V HA 0.167 4.287 4.120 -0.000 0.000 0.286 78 V C 1.153 177.258 176.094 0.019 0.000 1.042 78 V CA -0.760 61.569 62.300 0.048 0.000 0.928 78 V CB 1.979 33.822 31.823 0.034 0.000 0.986 78 V HN 0.194 nan 8.190 nan 0.000 0.462 79 K N 3.365 123.776 120.400 0.018 0.000 2.116 79 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 79 K C 0.372 176.976 176.600 0.005 0.000 1.052 79 K CA 1.149 57.441 56.287 0.008 0.000 0.952 79 K CB 0.405 32.911 32.500 0.010 0.000 0.729 79 K HN 0.924 nan 8.250 nan 0.000 0.446 80 E N -0.815 119.390 120.200 0.009 0.000 2.400 80 E HA 0.218 4.568 4.350 -0.000 0.000 0.285 80 E C -1.594 175.014 176.600 0.013 0.000 1.005 80 E CA -0.966 55.439 56.400 0.009 0.000 0.816 80 E CB 1.583 31.288 29.700 0.008 0.000 1.220 80 E HN -0.140 nan 8.360 nan 0.000 0.426 81 V N 1.754 121.676 119.914 0.013 0.000 2.495 81 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 81 V C -0.581 175.526 176.094 0.022 0.000 1.031 81 V CA -0.508 61.804 62.300 0.019 0.000 0.871 81 V CB 1.563 33.394 31.823 0.014 0.000 0.988 81 V HN 0.770 nan 8.190 nan 0.000 0.432 82 E N 3.501 123.718 120.200 0.028 0.000 2.241 82 E HA 0.524 4.874 4.350 -0.000 0.000 0.263 82 E C -1.658 174.963 176.600 0.036 0.000 0.882 82 E CA -0.544 55.872 56.400 0.026 0.000 0.769 82 E CB 2.236 31.946 29.700 0.018 0.000 1.185 82 E HN 0.456 nan 8.360 nan 0.000 0.415 83 V N 5.203 125.140 119.914 0.038 0.000 2.408 83 V HA 0.232 4.352 4.120 -0.000 0.000 0.267 83 V C -0.039 176.066 176.094 0.019 0.000 1.047 83 V CA 0.015 62.342 62.300 0.045 0.000 0.937 83 V CB 0.810 32.666 31.823 0.054 0.000 0.999 83 V HN 0.582 nan 8.190 nan 0.000 0.472 84 K N 5.336 125.742 120.400 0.010 0.000 2.723 84 K HA 0.329 4.648 4.320 -0.000 0.000 0.229 84 K C 0.129 176.715 176.600 -0.024 0.000 1.022 84 K CA -0.457 55.825 56.287 -0.008 0.000 1.045 84 K CB 0.224 32.717 32.500 -0.012 0.000 1.227 84 K HN 0.666 nan 8.250 nan 0.000 0.516 85 N N 3.117 121.811 118.700 -0.011 0.000 2.780 85 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 85 N C 0.394 175.878 175.510 -0.043 0.000 1.076 85 N CA 1.137 54.189 53.050 0.004 0.000 0.688 85 N CB -0.757 37.718 38.487 -0.020 0.000 0.957 85 N HN 1.146 nan 8.380 nan 0.000 0.551 86 G N -1.793 107.026 108.800 0.031 0.000 2.212 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 86 G C 0.092 174.929 174.900 -0.106 0.000 0.978 86 G CA 0.510 45.610 45.100 -0.001 0.000 0.632 86 G HN 0.436 nan 8.290 nan 0.000 0.537 87 V N 1.309 121.185 119.914 -0.064 0.000 2.370 87 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 87 V C 0.562 176.723 176.094 0.112 0.000 1.029 87 V CA -0.207 62.115 62.300 0.037 0.000 0.870 87 V CB 1.649 33.453 31.823 -0.033 0.000 0.984 87 V HN 0.807 nan 8.190 nan 0.000 0.451 88 V N 5.137 125.176 119.914 0.210 0.000 2.394 88 V HA 0.668 4.788 4.120 -0.000 0.000 0.282 88 V C 0.020 176.191 176.094 0.128 0.000 1.031 88 V CA 0.363 62.751 62.300 0.147 0.000 0.881 88 V CB 1.755 33.665 31.823 0.145 0.000 0.982 88 V HN 0.943 nan 8.190 nan 0.000 0.451 89 T N 6.839 121.441 114.554 0.079 0.000 2.812 89 T HA 0.758 5.108 4.350 -0.000 0.000 0.282 89 T C -0.205 174.522 174.700 0.046 0.000 0.990 89 T CA 0.047 62.185 62.100 0.064 0.000 0.960 89 T CB 1.383 70.274 68.868 0.038 0.000 0.948 89 T HN 1.211 nan 8.240 nan 0.000 0.438 90 A N 2.959 125.807 122.820 0.046 0.000 2.304 90 A HA 0.737 5.057 4.320 -0.000 0.000 0.323 90 A C 0.212 177.813 177.584 0.029 0.000 1.195 90 A CA -0.605 51.452 52.037 0.033 0.000 0.826 90 A CB 0.624 19.643 19.000 0.032 0.000 1.184 90 A HN 0.684 nan 8.150 nan 0.000 0.496 91 T N 4.312 118.879 114.554 0.023 0.000 2.797 91 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 91 T C 0.169 174.882 174.700 0.022 0.000 0.991 91 T CA -0.452 61.659 62.100 0.019 0.000 0.979 91 T CB 0.704 69.580 68.868 0.013 0.000 0.943 91 T HN 0.592 nan 8.240 nan 0.000 0.444 92 M N 3.091 122.703 119.600 0.020 0.000 2.255 92 M HA 0.348 4.828 4.480 -0.000 0.000 0.336 92 M C 0.260 176.576 176.300 0.027 0.000 1.135 92 M CA -0.909 54.407 55.300 0.028 0.000 1.145 92 M CB 0.323 32.929 32.600 0.011 0.000 1.473 92 M HN 0.364 nan 8.290 nan 0.000 0.462 93 L N 1.809 123.057 121.223 0.041 0.000 2.540 93 L HA 0.279 4.619 4.340 -0.000 0.000 0.215 93 L C 0.507 177.391 176.870 0.024 0.000 1.204 93 L CA 0.567 55.426 54.840 0.032 0.000 0.841 93 L CB 0.679 42.763 42.059 0.041 0.000 1.420 93 L HN 0.856 nan 8.230 nan 0.000 0.519 94 S N -0.486 115.226 115.700 0.020 0.000 2.617 94 S HA 0.465 4.935 4.470 -0.000 0.000 0.237 94 S C -0.713 173.898 174.600 0.018 0.000 1.142 94 S CA -0.433 57.776 58.200 0.014 0.000 1.167 94 S CB -0.242 62.963 63.200 0.008 0.000 1.068 94 S HN 0.567 nan 8.310 nan 0.000 0.470 95 S N -0.305 115.413 115.700 0.030 0.000 2.582 95 S HA 0.672 5.142 4.470 -0.000 0.000 0.287 95 S C 0.511 175.148 174.600 0.062 0.000 1.146 95 S CA -0.342 57.879 58.200 0.034 0.000 0.941 95 S CB 0.869 64.083 63.200 0.023 0.000 1.115 95 S HN 1.307 nan 8.310 nan 0.000 0.458 96 G N 0.601 109.444 108.800 0.071 0.000 2.159 96 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 96 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 96 G C -0.092 174.913 174.900 0.176 0.000 0.977 96 G CA 0.226 45.403 45.100 0.129 0.000 0.652 96 G HN 1.375 nan 8.290 nan 0.000 0.531 97 V N 0.846 120.805 119.914 0.075 0.000 2.823 97 V HA 0.565 4.684 4.120 -0.000 0.000 0.312 97 V C 0.507 176.567 176.094 -0.056 0.000 1.072 97 V CA -0.982 61.311 62.300 -0.011 0.000 0.937 97 V CB 1.883 33.715 31.823 0.015 0.000 1.013 97 V HN 0.465 nan 8.190 nan 0.000 0.430 98 N N 2.764 121.389 118.700 -0.125 0.000 2.407 98 N HA -0.056 4.684 4.740 -0.000 0.000 0.250 98 N C 0.868 176.330 175.510 -0.080 0.000 1.236 98 N CA 0.774 53.755 53.050 -0.115 0.000 0.879 98 N CB 0.479 38.850 38.487 -0.192 0.000 1.088 98 N HN 0.791 nan 8.380 nan 0.000 0.450 99 N N 1.867 120.540 118.700 -0.045 0.000 2.120 99 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 99 N C 1.234 176.727 175.510 -0.028 0.000 1.024 99 N CA 1.788 54.822 53.050 -0.027 0.000 0.852 99 N CB -0.048 38.434 38.487 -0.009 0.000 1.003 99 N HN 0.791 nan 8.380 nan 0.000 0.424 100 E N 0.376 120.559 120.200 -0.029 0.000 2.409 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 100 E C 1.407 177.993 176.600 -0.024 0.000 1.024 100 E CA 0.941 57.341 56.400 -0.000 0.000 0.861 100 E CB -0.425 29.310 29.700 0.058 0.000 0.788 100 E HN 0.772 nan 8.360 nan 0.000 0.521 101 I N -0.771 119.743 120.570 -0.093 0.000 4.009 101 I HA 0.232 4.402 4.170 -0.000 0.000 0.331 101 I C 0.046 176.129 176.117 -0.057 0.000 1.462 101 I CA -0.981 60.266 61.300 -0.088 0.000 1.117 101 I CB 0.129 38.019 38.000 -0.184 0.000 1.091 101 I HN -0.141 nan 8.210 nan 0.000 0.410 102 K N 1.338 121.714 120.400 -0.039 0.000 2.298 102 K HA 0.557 4.877 4.320 -0.000 0.000 0.280 102 K C 0.936 177.531 176.600 -0.008 0.000 1.032 102 K CA 0.231 56.506 56.287 -0.021 0.000 0.958 102 K CB 1.028 33.520 32.500 -0.013 0.000 0.978 102 K HN 0.266 nan 8.250 nan 0.000 0.472 103 G N 1.498 110.298 108.800 -0.001 0.000 2.184 103 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 103 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 103 G C -0.185 174.717 174.900 0.003 0.000 0.975 103 G CA 0.259 45.361 45.100 0.003 0.000 0.642 103 G HN 0.580 nan 8.290 nan 0.000 0.536 104 K N 0.383 120.784 120.400 0.002 0.000 2.177 104 K HA 0.704 5.024 4.320 -0.000 0.000 0.238 104 K C 0.629 177.236 176.600 0.011 0.000 1.015 104 K CA -0.250 56.041 56.287 0.006 0.000 0.922 104 K CB 1.094 33.599 32.500 0.009 0.000 1.127 104 K HN 0.604 nan 8.250 nan 0.000 0.469 105 K N 0.026 120.436 120.400 0.017 0.000 2.536 105 K HA 0.510 4.830 4.320 -0.000 0.000 0.269 105 K C -0.510 176.112 176.600 0.037 0.000 0.965 105 K CA -0.975 55.326 56.287 0.024 0.000 0.860 105 K CB 1.379 33.890 32.500 0.019 0.000 1.423 105 K HN 0.359 nan 8.250 nan 0.000 0.438 106 L N -2.000 119.254 121.223 0.052 0.000 2.257 106 L HA 0.749 5.088 4.340 -0.000 0.000 0.257 106 L C -0.850 176.085 176.870 0.107 0.000 1.033 106 L CA -0.776 54.114 54.840 0.083 0.000 0.835 106 L CB 1.067 43.179 42.059 0.089 0.000 1.398 106 L HN 0.805 nan 8.230 nan 0.000 0.429 107 S N 0.601 116.412 115.700 0.185 0.000 2.541 107 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 107 S C -1.079 173.799 174.600 0.463 0.000 1.133 107 S CA -0.481 57.873 58.200 0.257 0.000 0.876 107 S CB 2.172 65.492 63.200 0.201 0.000 1.105 107 S HN 0.455 nan 8.310 nan 0.000 0.470 108 L N 2.465 123.957 121.223 0.448 0.000 2.329 108 L HA 0.810 5.150 4.340 -0.000 0.000 0.279 108 L C -0.672 176.643 176.870 0.742 0.000 1.014 108 L CA -0.173 54.965 54.840 0.496 0.000 0.814 108 L CB 0.777 43.019 42.059 0.305 0.000 1.257 108 L HN 0.916 nan 8.230 nan 0.000 0.424 109 W N 2.110 123.601 121.300 0.319 0.000 3.047 109 W HA 0.950 5.610 4.660 -0.000 0.000 0.341 109 W C -1.227 175.024 176.519 -0.447 0.000 1.225 109 W CA -1.056 56.209 57.345 -0.134 0.000 1.150 109 W CB 1.333 30.675 29.460 -0.197 0.000 1.470 109 W HN 0.706 nan 8.180 nan 0.000 0.578 110 A N 1.196 123.493 122.820 -0.872 0.000 2.486 110 A HA 0.924 5.244 4.320 -0.000 0.000 0.289 110 A C -1.476 175.933 177.584 -0.291 0.000 1.176 110 A CA -1.204 50.321 52.037 -0.852 0.000 0.757 110 A CB 2.119 20.262 19.000 -1.427 0.000 1.337 110 A HN 0.768 nan 8.150 nan 0.000 0.423 111 R N -0.539 119.951 120.500 -0.016 0.000 2.807 111 R HA 0.568 4.908 4.340 -0.000 0.000 0.276 111 R C -0.687 175.688 176.300 0.124 0.000 0.979 111 R CA -0.669 55.522 56.100 0.152 0.000 0.928 111 R CB 1.269 31.724 30.300 0.259 0.000 1.191 111 R HN 0.815 nan 8.270 nan 0.000 0.471 112 R N 1.649 122.244 120.500 0.158 0.000 2.267 112 R HA 0.215 4.555 4.340 -0.000 0.000 0.319 112 R C -0.851 175.519 176.300 0.116 0.000 1.067 112 R CA -0.355 55.832 56.100 0.144 0.000 0.936 112 R CB 0.622 31.067 30.300 0.241 0.000 1.006 112 R HN 0.631 nan 8.270 nan 0.000 0.452 113 E N 2.828 123.079 120.200 0.084 0.000 2.373 113 E HA 0.134 4.484 4.350 -0.000 0.000 0.233 113 E C -1.058 175.580 176.600 0.063 0.000 1.035 113 E CA -0.963 55.476 56.400 0.065 0.000 0.930 113 E CB 0.094 29.819 29.700 0.042 0.000 1.278 113 E HN 0.605 nan 8.360 nan 0.000 0.452 114 N N 2.130 120.874 118.700 0.074 0.000 1.545 114 N HA -0.185 4.555 4.740 -0.000 0.000 0.377 114 N C 0.915 176.452 175.510 0.045 0.000 1.173 114 N CA 1.570 54.658 53.050 0.063 0.000 0.786 114 N CB -0.132 38.384 38.487 0.049 0.000 0.999 114 N HN 0.881 nan 8.380 nan 0.000 0.543 115 G N -0.135 108.692 108.800 0.044 0.000 2.541 115 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 115 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 115 G C 0.040 174.968 174.900 0.046 0.000 1.026 115 G CA 0.183 45.301 45.100 0.031 0.000 0.687 115 G HN 1.242 nan 8.290 nan 0.000 0.492 116 S N -1.192 114.549 115.700 0.068 0.000 2.790 116 S HA 0.850 5.320 4.470 -0.000 0.000 0.292 116 S C -0.549 174.110 174.600 0.098 0.000 1.197 116 S CA -0.051 58.202 58.200 0.088 0.000 0.851 116 S CB 1.945 65.188 63.200 0.071 0.000 1.217 116 S HN 1.797 nan 8.310 nan 0.000 0.526 117 V N -1.252 118.716 119.914 0.089 0.000 2.881 117 V HA 0.929 5.049 4.120 -0.000 0.000 0.316 117 V C -0.714 175.354 176.094 -0.043 0.000 1.070 117 V CA -0.915 61.394 62.300 0.014 0.000 0.976 117 V CB 1.273 33.077 31.823 -0.031 0.000 1.038 117 V HN 1.039 nan 8.190 nan 0.000 0.446 118 K N 1.961 122.259 120.400 -0.170 0.000 2.307 118 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 118 K C -1.501 174.723 176.600 -0.627 0.000 0.973 118 K CA -0.451 55.655 56.287 -0.301 0.000 0.846 118 K CB 0.932 33.288 32.500 -0.239 0.000 1.100 118 K HN 0.800 nan 8.250 nan 0.000 0.438 119 W N 4.483 125.407 121.300 -0.627 0.000 2.436 119 W HA 0.525 5.185 4.660 -0.000 0.000 0.347 119 W C -0.469 175.365 176.519 -1.143 0.000 1.136 119 W CA -0.141 56.781 57.345 -0.705 0.000 1.286 119 W CB 0.837 30.080 29.460 -0.361 0.000 1.253 119 W HN 0.397 nan 8.180 nan 0.000 0.617 120 F N 0.941 120.647 119.950 -0.407 0.000 2.629 120 F HA 0.589 5.116 4.527 -0.000 0.000 0.316 120 F C -0.420 174.990 175.800 -0.651 0.000 1.081 120 F CA -1.177 56.387 58.000 -0.726 0.000 0.954 120 F CB 1.372 39.507 39.000 -1.441 0.000 1.337 120 F HN 0.141 nan 8.300 nan 0.000 0.474 121 c N 1.050 119.527 118.600 -0.203 0.000 2.609 121 c HA 0.959 5.529 4.570 -0.000 0.000 0.313 121 c C -0.075 174.121 174.090 0.177 0.000 1.175 121 c CA 0.323 56.664 56.329 0.019 0.000 1.434 121 c CB 0.537 43.056 42.510 0.015 0.000 2.005 121 c HN 1.189 nan 8.230 nan 0.000 0.471 122 G N 4.046 113.049 108.800 0.339 0.000 2.356 122 G HA2 0.323 4.283 3.960 -0.000 0.000 0.281 122 G HA3 0.323 4.283 3.960 -0.000 0.000 0.281 122 G C -1.874 173.185 174.900 0.265 0.000 1.246 122 G CA -0.539 44.755 45.100 0.323 0.000 0.889 122 G HN 0.787 nan 8.290 nan 0.000 0.486 123 Q N 0.451 120.363 119.800 0.186 0.000 2.256 123 Q HA 0.414 4.754 4.340 -0.000 0.000 0.232 123 Q C -2.308 173.717 176.000 0.041 0.000 0.965 123 Q CA -1.461 54.400 55.803 0.097 0.000 0.908 123 Q CB 1.089 29.864 28.738 0.060 0.000 1.209 123 Q HN 0.197 nan 8.270 nan 0.000 0.489 124 P HA -0.039 nan 4.420 nan 0.000 0.266 124 P C -1.118 176.084 177.300 -0.163 0.000 1.193 124 P CA 0.265 63.333 63.100 -0.052 0.000 0.770 124 P CB 0.540 32.217 31.700 -0.039 0.000 0.836 125 V N 2.427 122.193 119.914 -0.248 0.000 3.007 125 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 125 V C -0.678 175.238 176.094 -0.298 0.000 1.120 125 V CA -0.371 61.690 62.300 -0.398 0.000 0.980 125 V CB 2.810 34.119 31.823 -0.856 0.000 1.033 125 V HN 0.626 nan 8.190 nan 0.000 0.429 126 T N 2.576 116.966 114.554 -0.273 0.000 2.863 126 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 126 T C -0.453 174.115 174.700 -0.219 0.000 1.009 126 T CA -0.667 61.313 62.100 -0.201 0.000 0.989 126 T CB 1.503 70.282 68.868 -0.148 0.000 1.004 126 T HN 0.708 nan 8.240 nan 0.000 0.455 127 R N 1.360 121.745 120.500 -0.191 0.000 2.316 127 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 127 R C 0.649 176.883 176.300 -0.110 0.000 1.069 127 R CA 0.105 56.097 56.100 -0.179 0.000 0.959 127 R CB 0.189 30.372 30.300 -0.195 0.000 0.987 127 R HN 0.771 nan 8.270 nan 0.000 0.446 128 T N 2.828 117.326 114.554 -0.092 0.000 2.901 128 T HA -0.011 4.339 4.350 -0.000 0.000 0.252 128 T C -0.271 174.421 174.700 -0.013 0.000 1.035 128 T CA 1.204 63.272 62.100 -0.054 0.000 1.142 128 T CB 0.055 68.888 68.868 -0.058 0.000 0.869 128 T HN 0.867 nan 8.240 nan 0.000 0.442 129 D N -0.859 119.545 120.400 0.008 0.000 2.798 129 D HA 0.301 4.941 4.640 -0.000 0.000 0.308 129 D C -0.303 176.067 176.300 0.115 0.000 1.187 129 D CA -0.579 53.456 54.000 0.058 0.000 1.033 129 D CB -0.040 40.794 40.800 0.056 0.000 1.445 129 D HN -0.292 nan 8.370 nan 0.000 0.550 130 D N -1.319 119.197 120.400 0.193 0.000 2.351 130 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 130 D C -0.037 176.491 176.300 0.381 0.000 0.968 130 D CA 0.985 55.201 54.000 0.361 0.000 0.899 130 D CB 0.073 41.063 40.800 0.318 0.000 0.907 130 D HN 0.292 nan 8.370 nan 0.000 0.514 131 D N -1.015 119.506 120.400 0.203 0.000 2.540 131 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 131 D C -0.106 176.238 176.300 0.073 0.000 1.250 131 D CA 0.186 54.281 54.000 0.158 0.000 0.817 131 D CB 0.711 41.598 40.800 0.145 0.000 1.060 131 D HN 0.135 nan 8.370 nan 0.000 0.508 132 T N -1.330 113.240 114.554 0.026 0.000 2.916 132 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 132 T C -0.076 174.577 174.700 -0.077 0.000 1.031 132 T CA -0.810 61.286 62.100 -0.007 0.000 0.993 132 T CB 2.251 71.127 68.868 0.014 0.000 1.045 132 T HN -0.117 nan 8.240 nan 0.000 0.454 133 V N -0.318 119.513 119.914 -0.138 0.000 2.994 133 V HA 1.062 5.182 4.120 -0.000 0.000 0.318 133 V C -0.054 175.938 176.094 -0.170 0.000 1.085 133 V CA -1.203 60.940 62.300 -0.262 0.000 0.998 133 V CB 1.081 32.556 31.823 -0.580 0.000 1.063 133 V HN 1.495 nan 8.190 nan 0.000 0.447 134 A N 0.577 123.254 122.820 -0.240 0.000 2.454 134 A HA 0.687 5.007 4.320 -0.000 0.000 0.302 134 A C -0.792 176.594 177.584 -0.331 0.000 1.079 134 A CA -0.646 51.220 52.037 -0.285 0.000 0.731 134 A CB 1.343 20.181 19.000 -0.269 0.000 1.299 134 A HN 0.883 nan 8.150 nan 0.000 0.413 135 D N 1.204 121.350 120.400 -0.424 0.000 2.458 135 D HA 0.393 5.033 4.640 -0.000 0.000 0.243 135 D C 0.287 176.444 176.300 -0.239 0.000 1.146 135 D CA 0.975 54.798 54.000 -0.296 0.000 0.877 135 D CB 1.212 41.844 40.800 -0.280 0.000 1.176 135 D HN 0.619 nan 8.370 nan 0.000 0.461 136 A N 3.929 126.637 122.820 -0.186 0.000 3.215 136 A HA 0.192 4.512 4.320 -0.000 0.000 0.320 136 A C 0.121 177.644 177.584 -0.102 0.000 1.084 136 A CA -0.555 51.397 52.037 -0.142 0.000 0.969 136 A CB 0.047 18.967 19.000 -0.135 0.000 1.064 136 A HN 0.318 nan 8.150 nan 0.000 0.513 137 K N 1.305 121.646 120.400 -0.098 0.000 2.263 137 K HA 0.324 4.644 4.320 -0.000 0.000 0.272 137 K C -0.612 175.953 176.600 -0.059 0.000 1.033 137 K CA -0.441 55.807 56.287 -0.065 0.000 0.884 137 K CB 1.307 33.773 32.500 -0.056 0.000 1.107 137 K HN 0.510 nan 8.250 nan 0.000 0.460 138 D N 1.749 122.122 120.400 -0.045 0.000 2.469 138 D HA 0.116 4.756 4.640 -0.000 0.000 0.215 138 D C 0.957 177.240 176.300 -0.027 0.000 1.154 138 D CA -0.065 53.912 54.000 -0.039 0.000 0.832 138 D CB 0.716 41.493 40.800 -0.037 0.000 1.008 138 D HN 0.711 nan 8.370 nan 0.000 0.506 139 G N 0.940 109.727 108.800 -0.022 0.000 2.175 139 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 139 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 139 G C 0.664 175.560 174.900 -0.007 0.000 0.982 139 G CA 0.153 45.245 45.100 -0.013 0.000 0.641 139 G HN 0.402 nan 8.290 nan 0.000 0.527 140 K N 0.848 121.243 120.400 -0.009 0.000 2.514 140 K HA 0.189 4.509 4.320 -0.000 0.000 0.207 140 K C 0.390 176.991 176.600 0.003 0.000 1.035 140 K CA -0.123 56.163 56.287 -0.003 0.000 1.113 140 K CB 0.520 33.016 32.500 -0.006 0.000 0.846 140 K HN 0.625 nan 8.250 nan 0.000 0.491 141 E N 1.185 121.388 120.200 0.005 0.000 2.277 141 E HA 0.157 4.507 4.350 -0.000 0.000 0.274 141 E C 0.142 176.760 176.600 0.030 0.000 1.022 141 E CA -0.632 55.777 56.400 0.015 0.000 0.853 141 E CB 1.238 30.944 29.700 0.010 0.000 1.086 141 E HN -0.120 nan 8.360 nan 0.000 0.397 142 I N 2.382 122.977 120.570 0.042 0.000 2.683 142 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 142 I C 0.248 176.407 176.117 0.069 0.000 1.175 142 I CA -0.048 61.291 61.300 0.066 0.000 1.429 142 I CB -0.670 37.374 38.000 0.072 0.000 1.371 142 I HN 0.459 nan 8.210 nan 0.000 0.569 143 D N 3.856 124.311 120.400 0.092 0.000 2.400 143 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 143 D C 1.342 177.645 176.300 0.006 0.000 1.157 143 D CA 0.247 54.272 54.000 0.041 0.000 0.889 143 D CB 0.609 41.425 40.800 0.026 0.000 1.199 143 D HN 0.522 nan 8.370 nan 0.000 0.436 144 T N 0.564 115.104 114.554 -0.023 0.000 2.821 144 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 144 T C 1.700 176.352 174.700 -0.080 0.000 1.046 144 T CA 1.162 63.247 62.100 -0.025 0.000 1.139 144 T CB -0.144 68.715 68.868 -0.016 0.000 0.871 144 T HN 0.517 nan 8.240 nan 0.000 0.454 145 K N 0.854 121.146 120.400 -0.180 0.000 2.281 145 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 145 K C 1.427 177.829 176.600 -0.330 0.000 1.046 145 K CA 1.448 57.573 56.287 -0.271 0.000 0.938 145 K CB -0.334 31.947 32.500 -0.365 0.000 0.737 145 K HN 0.425 nan 8.250 nan 0.000 0.458 146 H N -0.117 118.940 119.070 -0.020 0.000 2.551 146 H HA 0.201 4.757 4.556 0.000 0.000 0.271 146 H C -0.154 175.152 175.328 -0.037 0.000 0.984 146 H CA -0.344 55.680 56.048 -0.039 0.000 1.164 146 H CB 0.349 30.081 29.762 -0.051 0.000 1.437 146 H HN 0.038 nan 8.280 nan 0.000 0.550 147 L N 2.964 124.219 121.223 0.052 0.000 2.292 147 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 147 L C -1.895 174.985 176.870 0.018 0.000 1.065 147 L CA -2.516 52.347 54.840 0.039 0.000 0.806 147 L CB 1.066 43.151 42.059 0.044 0.000 1.175 147 L HN -0.073 nan 8.230 nan 0.000 0.431 148 P HA 0.041 nan 4.420 nan 0.000 0.269 148 P C 0.602 177.908 177.300 0.010 0.000 1.211 148 P CA 0.012 63.114 63.100 0.002 0.000 0.781 148 P CB 0.424 32.121 31.700 -0.006 0.000 0.877 149 S N -0.857 114.848 115.700 0.007 0.000 2.474 149 S HA -0.143 4.326 4.470 -0.000 0.000 0.235 149 S C 1.493 176.101 174.600 0.013 0.000 0.997 149 S CA 1.577 59.783 58.200 0.011 0.000 0.949 149 S CB -1.600 61.605 63.200 0.008 0.000 0.766 149 S HN 0.629 nan 8.310 nan 0.000 0.517 150 T N -2.080 112.479 114.554 0.007 0.000 3.035 150 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 150 T C 0.989 175.697 174.700 0.013 0.000 1.109 150 T CA 0.628 62.729 62.100 0.003 0.000 1.119 150 T CB -0.668 68.194 68.868 -0.010 0.000 0.900 150 T HN 0.469 nan 8.240 nan 0.000 0.503 151 c N 2.605 121.221 118.600 0.026 0.000 3.276 151 c HA 0.567 5.137 4.570 -0.000 0.000 0.226 151 c C 0.625 174.758 174.090 0.071 0.000 1.502 151 c CA -0.871 55.487 56.329 0.048 0.000 1.488 151 c CB -1.271 41.264 42.510 0.041 0.000 2.014 151 c HN 0.289 nan 8.230 nan 0.000 0.492 152 R N 1.383 121.928 120.500 0.075 0.000 2.659 152 R HA 0.231 4.571 4.340 -0.000 0.000 0.418 152 R C -0.731 175.634 176.300 0.109 0.000 1.076 152 R CA -0.146 56.001 56.100 0.080 0.000 1.093 152 R CB 0.165 30.495 30.300 0.050 0.000 1.400 152 R HN 0.627 nan 8.270 nan 0.000 0.583 153 D N 1.150 121.647 120.400 0.162 0.000 2.308 153 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 153 D C 0.006 176.475 176.300 0.280 0.000 1.127 153 D CA 0.106 54.225 54.000 0.197 0.000 0.876 153 D CB 1.248 42.163 40.800 0.192 0.000 1.176 153 D HN 0.035 nan 8.370 nan 0.000 0.446 154 N N 0.323 119.103 118.700 0.133 0.000 2.463 154 N HA 0.103 4.843 4.740 -0.000 0.000 0.270 154 N C 1.296 176.807 175.510 0.002 0.000 1.205 154 N CA -0.757 52.336 53.050 0.072 0.000 0.974 154 N CB 0.906 39.365 38.487 -0.046 0.000 1.197 154 N HN 0.401 nan 8.380 nan 0.000 0.504 155 F N 0.590 120.502 119.950 -0.064 0.000 2.192 155 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 155 F C 1.278 176.990 175.800 -0.147 0.000 1.079 155 F CA 0.918 58.791 58.000 -0.212 0.000 1.303 155 F CB -0.349 38.500 39.000 -0.252 0.000 1.024 155 F HN 0.414 nan 8.300 nan 0.000 0.494 156 D N 0.691 120.368 120.400 -1.206 0.000 2.342 156 D HA 0.272 4.911 4.640 -0.000 0.000 0.221 156 D C 0.742 176.759 176.300 -0.472 0.000 1.101 156 D CA 0.145 53.638 54.000 -0.846 0.000 0.837 156 D CB -0.697 39.423 40.800 -1.133 0.000 0.938 156 D HN 0.451 nan 8.370 nan 0.000 0.508 157 A N 0.244 122.816 122.820 -0.413 0.000 2.483 157 A HA 0.380 4.700 4.320 -0.000 0.000 0.238 157 A C 0.584 177.914 177.584 -0.423 0.000 1.070 157 A CA 0.133 51.956 52.037 -0.357 0.000 0.770 157 A CB 0.630 19.416 19.000 -0.356 0.000 1.008 157 A HN 0.088 nan 8.150 nan 0.000 0.497 158 K N 0.000 120.350 120.400 -0.083 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.364 56.287 0.128 0.000 0.838 158 K CB 0.000 32.525 32.500 0.041 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543