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 1leo_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNSLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.033 176.094 -0.102 0.000 1.182 6 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 6 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 7 N N 3.524 122.118 118.700 -0.177 0.000 2.375 7 N HA 0.188 4.931 4.740 0.005 0.000 0.220 7 N C 0.301 175.780 175.510 -0.051 0.000 1.170 7 N CA -0.129 52.804 53.050 -0.194 0.000 0.833 7 N CB 0.225 38.369 38.487 -0.572 0.000 1.069 7 N HN 0.525 nan 8.380 nan 0.000 0.479 8 K N -0.059 120.319 120.400 -0.035 0.000 2.438 8 K HA 0.090 4.413 4.320 0.005 0.000 0.205 8 K C -0.266 176.326 176.600 -0.012 0.000 1.033 8 K CA -0.133 56.148 56.287 -0.010 0.000 1.089 8 K CB 0.807 33.298 32.500 -0.015 0.000 0.857 8 K HN 0.459 nan 8.250 nan 0.000 0.522 9 E N 1.734 121.923 120.200 -0.018 0.000 2.338 9 E HA 0.090 4.444 4.350 0.005 0.000 0.272 9 E C -0.637 175.936 176.600 -0.046 0.000 1.029 9 E CA -0.064 56.318 56.400 -0.029 0.000 0.872 9 E CB 0.666 30.345 29.700 -0.034 0.000 1.015 9 E HN 0.018 nan 8.360 nan 0.000 0.417 10 R N 2.284 122.755 120.500 -0.048 0.000 2.807 10 R HA 0.466 4.809 4.340 0.005 0.000 0.276 10 R C -0.652 175.613 176.300 -0.058 0.000 0.979 10 R CA -0.839 55.224 56.100 -0.062 0.000 0.928 10 R CB 2.259 32.529 30.300 -0.051 0.000 1.191 10 R HN 0.482 nan 8.270 nan 0.000 0.471 11 T N 0.444 114.955 114.554 -0.071 0.000 2.887 11 T HA 0.584 4.937 4.350 0.005 0.000 0.292 11 T C -1.814 172.903 174.700 0.028 0.000 1.087 11 T CA -0.578 61.504 62.100 -0.029 0.000 1.009 11 T CB 1.180 69.988 68.868 -0.101 0.000 1.203 11 T HN 0.374 nan 8.240 nan 0.000 0.518 12 F N 2.898 122.806 119.950 -0.071 0.000 2.482 12 F HA 0.793 5.323 4.527 0.005 0.000 0.331 12 F C -1.811 173.960 175.800 -0.049 0.000 1.115 12 F CA -0.889 57.077 58.000 -0.057 0.000 0.955 12 F CB 0.908 39.915 39.000 0.013 0.000 1.136 12 F HN 0.435 nan 8.300 nan 0.000 0.452 13 L N 5.609 126.332 121.223 -0.833 0.000 2.401 13 L HA 0.897 5.241 4.340 0.005 0.000 0.266 13 L C -0.963 175.362 176.870 -0.908 0.000 0.991 13 L CA -1.012 53.465 54.840 -0.604 0.000 0.818 13 L CB 2.155 43.980 42.059 -0.390 0.000 1.321 13 L HN 0.772 nan 8.230 nan 0.000 0.413 14 A N 2.037 124.574 122.820 -0.472 0.000 2.381 14 A HA 0.737 5.061 4.320 0.005 0.000 0.299 14 A C -1.004 176.499 177.584 -0.135 0.000 1.049 14 A CA -0.527 51.261 52.037 -0.415 0.000 0.715 14 A CB 1.602 20.318 19.000 -0.474 0.000 1.222 14 A HN 0.351 nan 8.150 nan 0.000 0.428 15 V N 4.369 124.219 119.914 -0.107 0.000 2.389 15 V HA 0.125 4.248 4.120 0.005 0.000 0.264 15 V C 0.665 176.746 176.094 -0.021 0.000 1.049 15 V CA -0.181 62.107 62.300 -0.020 0.000 0.932 15 V CB 0.299 32.116 31.823 -0.011 0.000 1.011 15 V HN 0.924 nan 8.190 nan 0.000 0.475 16 K N 5.609 126.027 120.400 0.029 0.000 2.143 16 K HA 0.158 4.481 4.320 0.005 0.000 0.239 16 K C -1.505 175.054 176.600 -0.069 0.000 1.048 16 K CA -1.141 55.139 56.287 -0.011 0.000 0.867 16 K CB 0.019 32.591 32.500 0.119 0.000 1.088 16 K HN 0.255 nan 8.250 nan 0.000 0.510 17 P HA -0.215 nan 4.420 nan 0.000 0.216 17 P C 0.593 177.894 177.300 0.001 0.000 1.150 17 P CA 1.469 64.457 63.100 -0.187 0.000 0.837 17 P CB 0.050 31.501 31.700 -0.416 0.000 0.786 18 D N -1.092 119.405 120.400 0.162 0.000 2.117 18 D HA -0.093 4.550 4.640 0.005 0.000 0.198 18 D C 2.211 178.577 176.300 0.110 0.000 0.982 18 D CA 1.651 55.772 54.000 0.202 0.000 0.828 18 D CB -1.483 39.504 40.800 0.312 0.000 0.967 18 D HN 0.122 nan 8.370 nan 0.000 0.464 19 G N 1.166 110.026 108.800 0.099 0.000 2.421 19 G HA2 -0.200 3.764 3.960 0.005 0.000 0.216 19 G HA3 -0.200 3.764 3.960 0.005 0.000 0.216 19 G C 1.959 176.865 174.900 0.010 0.000 1.171 19 G CA 1.488 46.619 45.100 0.051 0.000 0.775 19 G HN 0.289 nan 8.290 nan 0.000 0.543 20 V N 1.574 121.491 119.914 0.005 0.000 2.295 20 V HA -0.113 4.011 4.120 0.005 0.000 0.246 20 V C 3.251 179.341 176.094 -0.007 0.000 1.049 20 V CA 2.003 64.296 62.300 -0.011 0.000 1.024 20 V CB -0.850 30.962 31.823 -0.019 0.000 0.648 20 V HN 0.460 nan 8.190 nan 0.000 0.447 21 A N -0.540 122.285 122.820 0.008 0.000 2.168 21 A HA -0.070 4.254 4.320 0.005 0.000 0.215 21 A C 2.185 179.776 177.584 0.012 0.000 1.152 21 A CA 0.895 52.940 52.037 0.013 0.000 0.716 21 A CB -0.373 18.644 19.000 0.030 0.000 0.794 21 A HN 0.535 nan 8.150 nan 0.000 0.465 22 R N -1.314 119.190 120.500 0.007 0.000 2.393 22 R HA 0.248 4.591 4.340 0.005 0.000 0.244 22 R C 0.960 177.234 176.300 -0.044 0.000 0.920 22 R CA 0.452 56.549 56.100 -0.005 0.000 1.076 22 R CB 0.166 30.472 30.300 0.009 0.000 1.119 22 R HN 0.564 nan 8.270 nan 0.000 0.524 23 G N 1.365 110.137 108.800 -0.047 0.000 2.198 23 G HA2 -0.248 3.716 3.960 0.005 0.000 0.257 23 G HA3 -0.248 3.716 3.960 0.005 0.000 0.257 23 G C 0.413 175.243 174.900 -0.117 0.000 1.042 23 G CA -0.108 44.953 45.100 -0.065 0.000 0.791 23 G HN 0.310 nan 8.290 nan 0.000 0.502 24 L N -0.248 120.895 121.223 -0.134 0.000 2.592 24 L HA 0.114 4.457 4.340 0.005 0.000 0.227 24 L C 2.561 179.360 176.870 -0.118 0.000 1.127 24 L CA 0.035 54.748 54.840 -0.211 0.000 0.884 24 L CB 0.060 41.986 42.059 -0.223 0.000 1.065 24 L HN 0.236 nan 8.230 nan 0.000 0.457 25 V N 0.545 120.422 119.914 -0.061 0.000 2.295 25 V HA -0.202 3.922 4.120 0.005 0.000 0.246 25 V C 2.635 178.731 176.094 0.004 0.000 1.049 25 V CA 2.226 64.516 62.300 -0.016 0.000 1.024 25 V CB -1.105 30.713 31.823 -0.009 0.000 0.648 25 V HN 0.572 nan 8.190 nan 0.000 0.447 26 G N -0.399 108.393 108.800 -0.014 0.000 2.418 26 G HA2 -0.302 3.661 3.960 0.005 0.000 0.217 26 G HA3 -0.302 3.661 3.960 0.005 0.000 0.217 26 G C 1.495 176.401 174.900 0.010 0.000 1.158 26 G CA 1.051 46.155 45.100 0.006 0.000 0.771 26 G HN 0.556 nan 8.290 nan 0.000 0.545 27 E N 0.572 120.749 120.200 -0.039 0.000 2.058 27 E HA -0.113 4.240 4.350 0.005 0.000 0.194 27 E C 2.405 179.021 176.600 0.027 0.000 0.997 27 E CA 1.057 57.437 56.400 -0.033 0.000 0.801 27 E CB -0.338 29.267 29.700 -0.158 0.000 0.746 27 E HN 0.514 nan 8.360 nan 0.000 0.450 28 I N 0.276 120.874 120.570 0.047 0.000 2.142 28 I HA -0.258 3.916 4.170 0.005 0.000 0.240 28 I C 2.363 178.619 176.117 0.231 0.000 1.078 28 I CA 1.169 62.551 61.300 0.137 0.000 1.343 28 I CB -0.330 37.761 38.000 0.151 0.000 1.046 28 I HN 0.184 nan 8.210 nan 0.000 0.405 29 I N 0.962 121.672 120.570 0.233 0.000 2.208 29 I HA -0.313 3.860 4.170 0.005 0.000 0.245 29 I C 2.828 179.106 176.117 0.268 0.000 1.097 29 I CA 1.423 62.935 61.300 0.354 0.000 1.363 29 I CB -0.644 37.519 38.000 0.273 0.000 1.051 29 I HN 0.210 nan 8.210 nan 0.000 0.413 30 A N 0.919 123.824 122.820 0.142 0.000 1.940 30 A HA -0.216 4.107 4.320 0.005 0.000 0.219 30 A C 2.416 180.017 177.584 0.027 0.000 1.176 30 A CA 1.543 53.630 52.037 0.084 0.000 0.631 30 A CB -0.587 18.441 19.000 0.046 0.000 0.814 30 A HN 0.343 nan 8.150 nan 0.000 0.446 31 R N -2.002 118.477 120.500 -0.035 0.000 2.081 31 R HA -0.140 4.204 4.340 0.005 0.000 0.235 31 R C 1.931 178.046 176.300 -0.309 0.000 1.131 31 R CA 1.798 57.781 56.100 -0.195 0.000 0.960 31 R CB -0.419 29.702 30.300 -0.298 0.000 0.856 31 R HN 0.693 nan 8.270 nan 0.000 0.436 32 Y N 0.681 120.885 120.300 -0.159 0.000 2.337 32 Y HA -0.072 4.481 4.550 0.005 0.000 0.293 32 Y C 2.115 177.942 175.900 -0.121 0.000 1.123 32 Y CA 0.921 58.848 58.100 -0.289 0.000 1.201 32 Y CB -0.044 37.800 38.460 -1.027 0.000 1.011 32 Y HN 0.089 nan 8.280 nan 0.000 0.545 33 E N 0.311 120.602 120.200 0.152 0.000 2.110 33 E HA -0.200 4.154 4.350 0.005 0.000 0.193 33 E C 1.940 178.555 176.600 0.026 0.000 0.988 33 E CA 1.148 57.648 56.400 0.166 0.000 0.804 33 E CB -0.094 29.711 29.700 0.175 0.000 0.745 33 E HN 0.449 nan 8.360 nan 0.000 0.458 34 K N 0.801 121.183 120.400 -0.030 0.000 2.057 34 K HA -0.174 4.150 4.320 0.005 0.000 0.207 34 K C 2.116 178.633 176.600 -0.138 0.000 1.049 34 K CA 1.100 57.341 56.287 -0.076 0.000 0.931 34 K CB -0.051 32.400 32.500 -0.082 0.000 0.714 34 K HN -0.153 nan 8.250 nan 0.000 0.440 35 K N -0.286 120.001 120.400 -0.188 0.000 2.280 35 K HA -0.132 4.192 4.320 0.005 0.000 0.202 35 K C 1.010 177.339 176.600 -0.453 0.000 1.047 35 K CA 1.617 57.722 56.287 -0.305 0.000 0.942 35 K CB 0.026 32.337 32.500 -0.315 0.000 0.739 35 K HN 0.360 nan 8.250 nan 0.000 0.457 36 G N -1.958 106.642 108.800 -0.334 0.000 2.211 36 G HA2 -0.190 3.774 3.960 0.005 0.000 0.201 36 G HA3 -0.190 3.774 3.960 0.005 0.000 0.201 36 G C -0.151 174.640 174.900 -0.181 0.000 0.997 36 G CA -0.140 44.773 45.100 -0.311 0.000 0.652 36 G HN 0.118 nan 8.290 nan 0.000 0.500 37 F N 1.149 121.159 119.950 0.101 0.000 2.518 37 F HA 0.510 5.041 4.527 0.006 0.000 0.359 37 F C 1.049 177.035 175.800 0.309 0.000 1.118 37 F CA -0.744 57.379 58.000 0.206 0.000 1.287 37 F CB 1.208 40.319 39.000 0.185 0.000 1.132 37 F HN -0.047 nan 8.300 nan 0.000 0.587 38 V N 5.145 125.347 119.914 0.479 0.000 2.407 38 V HA 0.147 4.271 4.120 0.005 0.000 0.278 38 V C -0.159 176.018 176.094 0.138 0.000 1.037 38 V CA -0.878 61.588 62.300 0.276 0.000 0.900 38 V CB 1.328 33.255 31.823 0.174 0.000 0.983 38 V HN 0.504 nan 8.190 nan 0.000 0.459 39 L N 6.300 127.502 121.223 -0.036 0.000 2.433 39 L HA 0.179 4.522 4.340 0.005 0.000 0.275 39 L C 0.780 177.490 176.870 -0.267 0.000 1.128 39 L CA 0.953 55.530 54.840 -0.438 0.000 0.875 39 L CB 1.058 42.859 42.059 -0.429 0.000 1.171 39 L HN 0.502 nan 8.230 nan 0.000 0.463 40 V N 4.292 124.016 119.914 -0.318 0.000 2.922 40 V HA 0.412 4.535 4.120 0.005 0.000 0.242 40 V C 1.004 176.954 176.094 -0.239 0.000 1.094 40 V CA 0.791 62.962 62.300 -0.214 0.000 1.106 40 V CB 0.141 31.859 31.823 -0.175 0.000 0.799 40 V HN 0.873 nan 8.190 nan 0.000 0.474 41 G N 0.108 108.687 108.800 -0.369 0.000 2.682 41 G HA2 0.638 4.601 3.960 0.005 0.000 0.300 41 G HA3 0.638 4.601 3.960 0.005 0.000 0.300 41 G C -2.194 172.616 174.900 -0.151 0.000 1.391 41 G CA -0.352 44.571 45.100 -0.296 0.000 0.990 41 G HN 0.047 nan 8.290 nan 0.000 0.501 42 L N 1.215 122.534 121.223 0.160 0.000 2.588 42 L HA 0.812 5.155 4.340 0.005 0.000 0.263 42 L C -1.082 175.886 176.870 0.163 0.000 0.935 42 L CA -0.723 54.196 54.840 0.132 0.000 0.891 42 L CB 1.901 43.945 42.059 -0.025 0.000 1.318 42 L HN 0.804 nan 8.230 nan 0.000 0.409 43 K N 3.673 124.146 120.400 0.121 0.000 2.569 43 K HA 0.408 4.731 4.320 0.005 0.000 0.259 43 K C -1.842 174.755 176.600 -0.005 0.000 0.932 43 K CA -0.827 55.474 56.287 0.022 0.000 0.833 43 K CB 1.744 34.212 32.500 -0.053 0.000 1.340 43 K HN 0.644 nan 8.250 nan 0.000 0.429 44 Q N 4.239 124.034 119.800 -0.007 0.000 2.257 44 Q HA 0.561 4.904 4.340 0.005 0.000 0.255 44 Q C -1.032 174.962 176.000 -0.010 0.000 0.920 44 Q CA -0.787 55.012 55.803 -0.008 0.000 0.927 44 Q CB 0.944 29.676 28.738 -0.009 0.000 1.229 44 Q HN 0.713 nan 8.270 nan 0.000 0.433 45 L N 0.042 121.268 121.223 0.004 0.000 2.568 45 L HA 0.698 5.042 4.340 0.005 0.000 0.257 45 L C -1.495 175.379 176.870 0.007 0.000 1.024 45 L CA -1.200 53.639 54.840 -0.001 0.000 0.854 45 L CB 1.689 43.748 42.059 0.000 0.000 1.460 45 L HN 0.252 nan 8.230 nan 0.000 0.409 46 V N 1.486 121.387 119.914 -0.022 0.000 2.333 46 V HA 0.437 4.560 4.120 0.005 0.000 0.274 46 V C -2.016 174.042 176.094 -0.060 0.000 1.028 46 V CA -1.321 60.958 62.300 -0.035 0.000 0.851 46 V CB 0.850 32.647 31.823 -0.044 0.000 1.000 46 V HN 0.679 nan 8.190 nan 0.000 0.456 47 P HA 0.140 nan 4.420 nan 0.000 0.269 47 P C -0.016 177.187 177.300 -0.163 0.000 1.209 47 P CA 0.250 63.248 63.100 -0.169 0.000 0.776 47 P CB 0.492 32.086 31.700 -0.176 0.000 0.876 48 T N 0.935 115.364 114.554 -0.208 0.000 2.928 48 T HA 0.158 4.511 4.350 0.005 0.000 0.284 48 T C 1.296 175.906 174.700 -0.150 0.000 1.008 48 T CA -0.620 61.388 62.100 -0.153 0.000 1.057 48 T CB 0.462 69.244 68.868 -0.142 0.000 1.018 48 T HN 0.295 nan 8.240 nan 0.000 0.493 49 K N 1.283 121.624 120.400 -0.098 0.000 2.032 49 K HA -0.203 4.120 4.320 0.005 0.000 0.218 49 K C 1.735 178.294 176.600 -0.069 0.000 1.054 49 K CA 2.672 58.916 56.287 -0.071 0.000 0.941 49 K CB -0.212 32.263 32.500 -0.042 0.000 0.720 49 K HN 0.818 nan 8.250 nan 0.000 0.449 50 D N 0.581 120.935 120.400 -0.077 0.000 2.178 50 D HA -0.199 4.445 4.640 0.005 0.000 0.201 50 D C 2.112 178.339 176.300 -0.121 0.000 0.980 50 D CA 0.890 54.848 54.000 -0.070 0.000 0.842 50 D CB -0.311 40.447 40.800 -0.070 0.000 0.948 50 D HN 0.209 nan 8.370 nan 0.000 0.472 51 L N 1.313 122.406 121.223 -0.217 0.000 2.072 51 L HA 0.063 4.406 4.340 0.005 0.000 0.205 51 L C 2.449 179.098 176.870 -0.368 0.000 1.079 51 L CA 1.731 56.343 54.840 -0.380 0.000 0.752 51 L CB -0.817 40.895 42.059 -0.579 0.000 0.906 51 L HN 0.061 nan 8.230 nan 0.000 0.436 52 A N -0.794 121.864 122.820 -0.270 0.000 1.898 52 A HA -0.201 4.122 4.320 0.005 0.000 0.216 52 A C 2.221 179.807 177.584 0.004 0.000 1.181 52 A CA 1.730 53.666 52.037 -0.169 0.000 0.620 52 A CB -0.635 18.299 19.000 -0.109 0.000 0.819 52 A HN 0.582 nan 8.150 nan 0.000 0.442 53 E N -0.204 120.035 120.200 0.065 0.000 2.150 53 E HA -0.100 4.254 4.350 0.005 0.000 0.193 53 E C 2.288 179.029 176.600 0.234 0.000 0.985 53 E CA 1.097 57.680 56.400 0.305 0.000 0.814 53 E CB -0.070 29.796 29.700 0.277 0.000 0.752 53 E HN 0.595 nan 8.360 nan 0.000 0.466 54 S N -0.063 115.671 115.700 0.057 0.000 2.345 54 S HA -0.194 4.279 4.470 0.005 0.000 0.220 54 S C 1.816 176.433 174.600 0.028 0.000 1.031 54 S CA 1.343 59.544 58.200 0.002 0.000 0.996 54 S CB -0.371 62.775 63.200 -0.089 0.000 0.882 54 S HN 0.381 nan 8.310 nan 0.000 0.445 55 H N -0.248 118.759 119.070 -0.105 0.000 2.352 55 H HA -0.077 4.482 4.556 0.005 0.000 0.299 55 H C 0.480 175.814 175.328 0.011 0.000 1.097 55 H CA 1.618 57.601 56.048 -0.109 0.000 1.311 55 H CB -0.062 29.573 29.762 -0.212 0.000 1.377 55 H HN 0.338 nan 8.280 nan 0.000 0.504 56 Y N -0.108 120.343 120.300 0.251 0.000 2.746 56 Y HA 0.411 4.965 4.550 0.007 0.000 0.312 56 Y C 1.654 177.788 175.900 0.390 0.000 1.117 56 Y CA -0.099 58.206 58.100 0.342 0.000 1.324 56 Y CB -0.648 38.011 38.460 0.331 0.000 1.173 56 Y HN 0.342 nan 8.280 nan 0.000 0.529 57 A N 0.679 123.663 122.820 0.273 0.000 1.851 57 A HA -0.272 4.052 4.320 0.005 0.000 0.216 57 A C 2.135 179.684 177.584 -0.059 0.000 1.195 57 A CA 1.993 54.056 52.037 0.043 0.000 0.622 57 A CB -0.575 18.419 19.000 -0.009 0.000 0.831 57 A HN 0.623 nan 8.150 nan 0.000 0.444 58 E N -1.037 119.127 120.200 -0.060 0.000 2.401 58 E HA -0.269 4.085 4.350 0.005 0.000 0.204 58 E C 0.941 177.285 176.600 -0.427 0.000 1.036 58 E CA 1.622 57.882 56.400 -0.234 0.000 0.856 58 E CB -0.522 29.019 29.700 -0.265 0.000 0.770 58 E HN 0.830 nan 8.360 nan 0.000 0.527 59 H N 0.352 119.430 119.070 0.014 0.000 2.893 59 H HA 0.133 4.692 4.556 0.005 0.000 0.270 59 H C 1.444 176.634 175.328 -0.231 0.000 1.095 59 H CA 0.664 56.696 56.048 -0.028 0.000 1.186 59 H CB 0.478 30.187 29.762 -0.089 0.000 1.562 59 H HN 0.316 nan 8.280 nan 0.000 0.536 60 K N 1.254 121.318 120.400 -0.561 0.000 2.286 60 K HA -0.170 4.154 4.320 0.005 0.000 0.203 60 K C 1.054 177.364 176.600 -0.484 0.000 1.045 60 K CA 1.582 57.156 56.287 -1.188 0.000 0.935 60 K CB 0.137 31.988 32.500 -1.081 0.000 0.737 60 K HN 0.052 nan 8.250 nan 0.000 0.460 61 E N 0.213 120.281 120.200 -0.220 0.000 2.478 61 E HA 0.093 4.446 4.350 0.005 0.000 0.194 61 E C -0.081 176.532 176.600 0.022 0.000 1.045 61 E CA -0.027 56.321 56.400 -0.086 0.000 0.868 61 E CB 0.363 30.030 29.700 -0.056 0.000 0.885 61 E HN 0.108 nan 8.360 nan 0.000 0.505 62 R N -0.264 120.289 120.500 0.088 0.000 2.528 62 R HA 0.219 4.562 4.340 0.005 0.000 0.271 62 R C -1.671 174.780 176.300 0.251 0.000 1.056 62 R CA -1.992 54.260 56.100 0.253 0.000 1.117 62 R CB 0.061 30.685 30.300 0.539 0.000 1.085 62 R HN -0.105 nan 8.270 nan 0.000 0.530 63 P HA -0.093 nan 4.420 nan 0.000 0.215 63 P C 0.400 177.860 177.300 0.266 0.000 1.157 63 P CA 1.018 64.264 63.100 0.243 0.000 0.859 63 P CB -0.064 31.757 31.700 0.201 0.000 0.786 64 F N -1.676 118.321 119.950 0.078 0.000 2.754 64 F HA 0.212 4.741 4.527 0.003 0.000 0.303 64 F C 1.338 177.164 175.800 0.043 0.000 1.196 64 F CA -1.002 57.015 58.000 0.029 0.000 1.416 64 F CB -1.617 37.369 39.000 -0.022 0.000 1.092 64 F HN -0.176 nan 8.300 nan 0.000 0.541 65 F N 1.304 120.959 119.950 -0.491 0.000 2.234 65 F HA 0.248 4.777 4.527 0.003 0.000 0.296 65 F C 2.170 177.850 175.800 -0.199 0.000 1.089 65 F CA 1.057 58.788 58.000 -0.448 0.000 1.343 65 F CB -0.748 38.130 39.000 -0.203 0.000 1.040 65 F HN 0.080 nan 8.300 nan 0.000 0.498 66 G N 0.353 109.044 108.800 -0.181 0.000 2.459 66 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 66 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 66 G C 1.939 176.706 174.900 -0.222 0.000 1.183 66 G CA 0.854 45.830 45.100 -0.207 0.000 0.776 66 G HN 0.620 nan 8.290 nan 0.000 0.552 67 G N 1.065 109.784 108.800 -0.136 0.000 2.545 67 G HA2 -0.249 3.715 3.960 0.005 0.000 0.217 67 G HA3 -0.249 3.715 3.960 0.005 0.000 0.217 67 G C 1.800 176.642 174.900 -0.097 0.000 1.218 67 G CA 1.001 46.054 45.100 -0.077 0.000 0.787 67 G HN 0.412 nan 8.290 nan 0.000 0.571 68 L N -0.027 121.050 121.223 -0.243 0.000 2.040 68 L HA -0.264 4.079 4.340 0.005 0.000 0.228 68 L C 3.041 179.941 176.870 0.049 0.000 1.092 68 L CA 1.740 56.405 54.840 -0.292 0.000 0.805 68 L CB -0.921 40.644 42.059 -0.823 0.000 0.905 68 L HN 0.169 nan 8.230 nan 0.000 0.443 69 V N -1.335 118.487 119.914 -0.153 0.000 2.295 69 V HA -0.293 3.830 4.120 0.005 0.000 0.246 69 V C 2.613 178.695 176.094 -0.021 0.000 1.049 69 V CA 1.950 64.193 62.300 -0.095 0.000 1.024 69 V CB -0.401 31.163 31.823 -0.431 0.000 0.648 69 V HN 0.429 nan 8.190 nan 0.000 0.447 70 S N -0.605 115.075 115.700 -0.034 0.000 2.369 70 S HA -0.263 4.210 4.470 0.005 0.000 0.225 70 S C 1.870 176.533 174.600 0.105 0.000 1.043 70 S CA 2.363 60.579 58.200 0.026 0.000 1.074 70 S CB -0.480 62.739 63.200 0.031 0.000 0.962 70 S HN 0.522 nan 8.310 nan 0.000 0.433 71 F N 2.343 122.294 119.950 0.002 0.000 2.011 71 F HA -0.103 4.428 4.527 0.007 0.000 0.296 71 F C 2.170 178.010 175.800 0.067 0.000 1.144 71 F CA 1.504 59.526 58.000 0.037 0.000 1.185 71 F CB -0.932 38.096 39.000 0.047 0.000 0.961 71 F HN 0.183 nan 8.300 nan 0.000 0.485 72 I N 0.674 121.244 120.570 -0.001 0.000 2.462 72 I HA -0.314 3.860 4.170 0.005 0.000 0.259 72 I C 1.889 177.932 176.117 -0.123 0.000 1.156 72 I CA 2.362 63.607 61.300 -0.091 0.000 1.417 72 I CB -1.424 36.660 38.000 0.141 0.000 1.088 72 I HN 0.470 nan 8.210 nan 0.000 0.442 73 T N -3.960 110.542 114.554 -0.086 0.000 3.054 73 T HA 0.077 4.430 4.350 0.005 0.000 0.255 73 T C 1.476 176.131 174.700 -0.074 0.000 1.035 73 T CA 0.459 62.511 62.100 -0.080 0.000 0.941 73 T CB -0.211 68.618 68.868 -0.066 0.000 1.026 73 T HN 0.362 nan 8.240 nan 0.000 0.533 74 S N 0.461 116.108 115.700 -0.089 0.000 2.607 74 S HA 0.501 4.974 4.470 0.005 0.000 0.224 74 S C 1.011 175.569 174.600 -0.069 0.000 0.969 74 S CA -0.007 58.166 58.200 -0.047 0.000 0.927 74 S CB -0.212 63.004 63.200 0.027 0.000 0.772 74 S HN 0.925 nan 8.310 nan 0.000 0.533 75 G N 1.125 109.857 108.800 -0.112 0.000 2.466 75 G HA2 0.493 4.456 3.960 0.005 0.000 0.291 75 G HA3 0.493 4.456 3.960 0.005 0.000 0.291 75 G C -3.523 171.325 174.900 -0.087 0.000 1.460 75 G CA -1.113 43.935 45.100 -0.087 0.000 0.791 75 G HN 0.028 nan 8.290 nan 0.000 0.505 76 P HA 0.354 nan 4.420 nan 0.000 0.268 76 P C -0.545 176.728 177.300 -0.045 0.000 1.208 76 P CA 0.040 63.116 63.100 -0.039 0.000 0.777 76 P CB 1.511 33.194 31.700 -0.028 0.000 0.875 77 V N 2.826 122.731 119.914 -0.015 0.000 2.841 77 V HA 0.215 4.339 4.120 0.005 0.000 0.310 77 V C -0.003 176.081 176.094 -0.017 0.000 1.090 77 V CA -0.822 61.466 62.300 -0.019 0.000 0.930 77 V CB 2.598 34.443 31.823 0.035 0.000 1.014 77 V HN 0.248 nan 8.190 nan 0.000 0.425 78 V N 4.078 123.963 119.914 -0.049 0.000 2.333 78 V HA 0.702 4.825 4.120 0.005 0.000 0.274 78 V C 0.487 176.513 176.094 -0.114 0.000 1.028 78 V CA -0.335 61.936 62.300 -0.049 0.000 0.851 78 V CB 1.294 33.098 31.823 -0.031 0.000 1.000 78 V HN 0.989 nan 8.190 nan 0.000 0.456 79 A N 7.636 130.399 122.820 -0.096 0.000 2.306 79 A HA 1.013 5.337 4.320 0.005 0.000 0.314 79 A C -0.288 177.307 177.584 0.018 0.000 1.164 79 A CA -0.513 51.415 52.037 -0.182 0.000 0.822 79 A CB 1.031 20.012 19.000 -0.030 0.000 1.130 79 A HN 1.020 nan 8.150 nan 0.000 0.496 80 M N 0.542 120.001 119.600 -0.236 0.000 2.603 80 M HA 0.682 5.166 4.480 0.005 0.000 0.275 80 M C -2.131 173.888 176.300 -0.470 0.000 1.226 80 M CA -0.749 54.403 55.300 -0.246 0.000 0.870 80 M CB 1.851 34.291 32.600 -0.267 0.000 1.716 80 M HN 0.249 nan 8.290 nan 0.000 0.482 81 V N 2.346 121.926 119.914 -0.557 0.000 2.443 81 V HA 0.596 4.719 4.120 0.005 0.000 0.293 81 V C -1.324 174.515 176.094 -0.424 0.000 1.021 81 V CA -0.246 61.794 62.300 -0.434 0.000 0.848 81 V CB 1.647 33.165 31.823 -0.509 0.000 0.998 81 V HN 0.741 nan 8.190 nan 0.000 0.424 82 F N 2.415 122.203 119.950 -0.271 0.000 2.470 82 F HA 0.628 5.158 4.527 0.005 0.000 0.329 82 F C 0.380 176.062 175.800 -0.197 0.000 1.072 82 F CA -0.461 57.418 58.000 -0.203 0.000 0.989 82 F CB 1.748 40.603 39.000 -0.242 0.000 1.193 82 F HN 0.452 nan 8.300 nan 0.000 0.481 83 E N 1.123 121.387 120.200 0.107 0.000 2.272 83 E HA 0.703 5.056 4.350 0.005 0.000 0.269 83 E C -0.819 175.914 176.600 0.222 0.000 0.877 83 E CA -0.645 55.792 56.400 0.061 0.000 0.755 83 E CB 2.141 31.873 29.700 0.054 0.000 1.192 83 E HN 0.854 nan 8.360 nan 0.000 0.422 84 G N 2.700 111.605 108.800 0.175 0.000 2.328 84 G HA2 0.092 4.056 3.960 0.005 0.000 0.295 84 G HA3 0.092 4.056 3.960 0.005 0.000 0.295 84 G C -1.488 173.605 174.900 0.322 0.000 1.413 84 G CA -1.027 44.380 45.100 0.513 0.000 0.817 84 G HN 0.477 nan 8.290 nan 0.000 0.546 85 K N 0.170 120.807 120.400 0.395 0.000 2.436 85 K HA 0.427 4.750 4.320 0.005 0.000 0.282 85 K C 1.283 178.038 176.600 0.259 0.000 1.044 85 K CA 1.240 57.624 56.287 0.162 0.000 1.028 85 K CB 0.089 32.637 32.500 0.081 0.000 0.919 85 K HN 1.985 nan 8.250 nan 0.000 0.474 86 G N 2.972 111.834 108.800 0.104 0.000 2.341 86 G HA2 -0.279 3.684 3.960 0.005 0.000 0.292 86 G HA3 -0.279 3.684 3.960 0.005 0.000 0.292 86 G C 0.614 175.532 174.900 0.030 0.000 1.021 86 G CA 0.443 45.590 45.100 0.079 0.000 0.905 86 G HN 0.585 nan 8.290 nan 0.000 0.508 87 V N -0.523 119.300 119.914 -0.151 0.000 2.343 87 V HA -0.203 3.920 4.120 0.005 0.000 0.247 87 V C 2.751 178.656 176.094 -0.315 0.000 1.051 87 V CA 2.831 64.781 62.300 -0.582 0.000 1.036 87 V CB -0.162 31.166 31.823 -0.825 0.000 0.654 87 V HN 0.461 nan 8.190 nan 0.000 0.451 88 V N 0.666 120.484 119.914 -0.160 0.000 2.343 88 V HA -0.218 3.906 4.120 0.005 0.000 0.247 88 V C 2.821 178.891 176.094 -0.039 0.000 1.051 88 V CA 2.136 64.384 62.300 -0.086 0.000 1.036 88 V CB -1.415 30.384 31.823 -0.040 0.000 0.654 88 V HN 0.658 nan 8.190 nan 0.000 0.451 89 A N -0.820 121.994 122.820 -0.011 0.000 1.855 89 A HA -0.219 4.104 4.320 0.005 0.000 0.215 89 A C 2.537 180.149 177.584 0.047 0.000 1.191 89 A CA 2.266 54.318 52.037 0.024 0.000 0.613 89 A CB -0.897 18.126 19.000 0.039 0.000 0.829 89 A HN 0.437 nan 8.150 nan 0.000 0.442 90 S N -0.642 115.106 115.700 0.081 0.000 2.351 90 S HA -0.081 4.392 4.470 0.005 0.000 0.220 90 S C 2.310 176.997 174.600 0.145 0.000 1.035 90 S CA 1.632 59.923 58.200 0.152 0.000 1.031 90 S CB -0.605 62.799 63.200 0.340 0.000 0.928 90 S HN 0.877 nan 8.310 nan 0.000 0.433 91 A N 1.812 124.706 122.820 0.123 0.000 1.940 91 A HA -0.254 4.069 4.320 0.005 0.000 0.221 91 A C 2.147 179.812 177.584 0.134 0.000 1.190 91 A CA 2.032 54.187 52.037 0.196 0.000 0.647 91 A CB -0.712 18.271 19.000 -0.027 0.000 0.821 91 A HN 0.610 nan 8.150 nan 0.000 0.457 92 R N -1.532 119.003 120.500 0.059 0.000 2.075 92 R HA -0.081 4.262 4.340 0.005 0.000 0.232 92 R C 2.126 178.457 176.300 0.052 0.000 1.126 92 R CA 1.292 57.418 56.100 0.043 0.000 0.963 92 R CB -0.621 29.695 30.300 0.027 0.000 0.858 92 R HN 0.474 nan 8.270 nan 0.000 0.435 93 L N 1.119 122.374 121.223 0.053 0.000 2.042 93 L HA -0.160 4.184 4.340 0.005 0.000 0.210 93 L C 2.131 179.016 176.870 0.025 0.000 1.076 93 L CA 1.776 56.639 54.840 0.038 0.000 0.749 93 L CB -0.379 41.705 42.059 0.043 0.000 0.893 93 L HN 0.175 nan 8.230 nan 0.000 0.432 94 M N -1.491 118.129 119.600 0.033 0.000 2.175 94 M HA -0.194 4.289 4.480 0.005 0.000 0.264 94 M C 2.178 178.479 176.300 0.001 0.000 1.063 94 M CA 1.714 56.999 55.300 -0.025 0.000 1.119 94 M CB -0.321 32.211 32.600 -0.113 0.000 1.377 94 M HN 0.224 nan 8.290 nan 0.000 0.415 95 I N -0.292 120.319 120.570 0.068 0.000 2.439 95 I HA -0.020 4.153 4.170 0.005 0.000 0.251 95 I C 1.264 177.412 176.117 0.052 0.000 1.139 95 I CA 0.685 62.034 61.300 0.082 0.000 1.438 95 I CB -0.579 37.481 38.000 0.100 0.000 1.085 95 I HN 0.491 nan 8.210 nan 0.000 0.427 96 G N 0.401 109.222 108.800 0.035 0.000 2.483 96 G HA2 -0.095 3.869 3.960 0.005 0.000 0.521 96 G HA3 -0.095 3.869 3.960 0.005 0.000 0.521 96 G C -0.351 174.568 174.900 0.032 0.000 1.278 96 G CA -0.439 44.675 45.100 0.023 0.000 0.965 96 G HN 0.282 nan 8.290 nan 0.000 0.504 97 V N -3.253 116.678 119.914 0.027 0.000 3.561 97 V HA 0.809 4.932 4.120 0.005 0.000 0.290 97 V C 1.713 177.833 176.094 0.043 0.000 1.052 97 V CA 1.261 63.580 62.300 0.032 0.000 0.973 97 V CB 0.532 32.367 31.823 0.021 0.000 1.243 97 V HN 1.262 nan 8.190 nan 0.000 0.432 98 T N 0.598 115.178 114.554 0.043 0.000 2.812 98 T HA -0.046 4.308 4.350 0.005 0.000 0.264 98 T C 1.001 175.725 174.700 0.040 0.000 1.042 98 T CA 1.622 63.753 62.100 0.051 0.000 1.140 98 T CB -0.512 68.385 68.868 0.049 0.000 0.870 98 T HN 0.815 nan 8.240 nan 0.000 0.445 99 N N 1.269 119.984 118.700 0.024 0.000 2.406 99 N HA 0.094 4.837 4.740 0.005 0.000 0.251 99 N C 0.706 176.225 175.510 0.016 0.000 1.069 99 N CA -0.251 52.808 53.050 0.015 0.000 0.947 99 N CB 0.795 39.284 38.487 0.004 0.000 1.111 99 N HN 0.020 nan 8.380 nan 0.000 0.497 100 S N 3.939 119.652 115.700 0.022 0.000 2.370 100 S HA -0.140 4.333 4.470 0.005 0.000 0.226 100 S C 1.882 176.484 174.600 0.004 0.000 1.033 100 S CA 0.852 59.065 58.200 0.021 0.000 1.011 100 S CB -0.114 63.107 63.200 0.034 0.000 0.852 100 S HN 0.615 nan 8.310 nan 0.000 0.457 101 L N 0.618 121.842 121.223 0.001 0.000 2.127 101 L HA -0.155 4.189 4.340 0.005 0.000 0.211 101 L C 2.416 179.279 176.870 -0.011 0.000 1.089 101 L CA 1.325 56.161 54.840 -0.007 0.000 0.757 101 L CB -0.571 41.484 42.059 -0.006 0.000 0.899 101 L HN 0.367 nan 8.230 nan 0.000 0.434 102 A N -1.534 121.281 122.820 -0.008 0.000 2.267 102 A HA 0.130 4.453 4.320 0.005 0.000 0.213 102 A C 1.142 178.720 177.584 -0.011 0.000 1.192 102 A CA -0.119 51.913 52.037 -0.009 0.000 0.851 102 A CB 0.041 19.038 19.000 -0.005 0.000 0.881 102 A HN 0.239 nan 8.150 nan 0.000 0.494 103 S N 0.806 116.500 115.700 -0.011 0.000 2.562 103 S HA 0.488 4.961 4.470 0.005 0.000 0.281 103 S C 0.559 175.140 174.600 -0.031 0.000 1.333 103 S CA 0.035 58.226 58.200 -0.015 0.000 1.052 103 S CB 0.984 64.177 63.200 -0.010 0.000 0.884 103 S HN 0.658 nan 8.310 nan 0.000 0.506 104 A N 4.134 126.934 122.820 -0.033 0.000 2.322 104 A HA 0.572 4.896 4.320 0.005 0.000 0.269 104 A C -2.548 174.996 177.584 -0.065 0.000 1.094 104 A CA -1.765 50.247 52.037 -0.043 0.000 0.807 104 A CB -0.368 18.611 19.000 -0.034 0.000 1.047 104 A HN 0.489 nan 8.150 nan 0.000 0.487 105 P HA 0.282 nan 4.420 nan 0.000 0.265 105 P C 0.985 178.228 177.300 -0.095 0.000 1.193 105 P CA 1.836 64.877 63.100 -0.098 0.000 0.765 105 P CB 0.717 32.370 31.700 -0.078 0.000 0.823 106 G N 1.578 110.302 108.800 -0.126 0.000 2.278 106 G HA2 -0.192 3.771 3.960 0.005 0.000 0.210 106 G HA3 -0.192 3.771 3.960 0.005 0.000 0.210 106 G C 0.282 175.115 174.900 -0.111 0.000 1.000 106 G CA 0.181 45.217 45.100 -0.107 0.000 0.635 106 G HN 0.784 nan 8.290 nan 0.000 0.495 107 S N 0.336 115.971 115.700 -0.109 0.000 2.646 107 S HA 0.752 5.225 4.470 0.005 0.000 0.276 107 S C 1.596 176.137 174.600 -0.098 0.000 1.222 107 S CA -0.210 57.941 58.200 -0.082 0.000 1.014 107 S CB 1.802 64.973 63.200 -0.049 0.000 0.991 107 S HN 0.343 nan 8.310 nan 0.000 0.533 108 I N 1.205 121.761 120.570 -0.024 0.000 2.052 108 I HA -0.261 3.913 4.170 0.005 0.000 0.235 108 I C 2.898 179.044 176.117 0.048 0.000 1.046 108 I CA 1.666 63.009 61.300 0.072 0.000 1.308 108 I CB -0.465 37.628 38.000 0.154 0.000 1.031 108 I HN 0.719 nan 8.210 nan 0.000 0.395 109 R N 0.695 121.229 120.500 0.056 0.000 2.159 109 R HA -0.113 4.230 4.340 0.005 0.000 0.237 109 R C 2.336 178.617 176.300 -0.031 0.000 1.131 109 R CA 1.303 57.431 56.100 0.046 0.000 0.982 109 R CB -0.680 29.652 30.300 0.055 0.000 0.868 109 R HN 0.531 nan 8.270 nan 0.000 0.453 110 G N 0.832 109.585 108.800 -0.078 0.000 2.421 110 G HA2 -0.205 3.758 3.960 0.005 0.000 0.217 110 G HA3 -0.205 3.758 3.960 0.005 0.000 0.217 110 G C 0.878 175.662 174.900 -0.193 0.000 1.143 110 G CA 0.549 45.585 45.100 -0.105 0.000 0.784 110 G HN 0.181 nan 8.290 nan 0.000 0.541 111 D N 0.094 120.274 120.400 -0.368 0.000 2.120 111 D HA 0.023 4.666 4.640 0.005 0.000 0.202 111 D C 1.704 177.563 176.300 -0.736 0.000 0.972 111 D CA 0.739 54.343 54.000 -0.660 0.000 0.837 111 D CB -0.062 40.090 40.800 -1.081 0.000 0.989 111 D HN 0.382 nan 8.370 nan 0.000 0.469 112 F N 0.172 120.127 119.950 0.010 0.000 2.727 112 F HA 0.326 4.856 4.527 0.005 0.000 0.302 112 F C 1.553 177.366 175.800 0.022 0.000 1.107 112 F CA -0.513 57.497 58.000 0.017 0.000 1.277 112 F CB -0.282 38.732 39.000 0.022 0.000 1.079 112 F HN -0.235 nan 8.300 nan 0.000 0.594 113 G N 0.064 108.931 108.800 0.112 0.000 2.476 113 G HA2 0.419 4.383 3.960 0.005 0.000 0.269 113 G HA3 0.419 4.383 3.960 0.005 0.000 0.269 113 G C 0.218 175.148 174.900 0.050 0.000 1.195 113 G CA 0.014 45.169 45.100 0.093 0.000 0.843 113 G HN 0.066 nan 8.290 nan 0.000 0.545 114 V N 0.495 120.437 119.914 0.047 0.000 3.283 114 V HA 0.194 4.317 4.120 0.005 0.000 0.265 114 V C 0.065 176.169 176.094 0.015 0.000 1.672 114 V CA 0.799 63.114 62.300 0.026 0.000 1.020 114 V CB 0.543 32.383 31.823 0.029 0.000 0.854 114 V HN 0.777 nan 8.190 nan 0.000 0.408 115 D N -1.701 118.709 120.400 0.017 0.000 2.650 115 D HA 0.399 5.042 4.640 0.005 0.000 0.255 115 D C 0.482 176.784 176.300 0.004 0.000 1.135 115 D CA 0.475 54.474 54.000 -0.001 0.000 1.099 115 D CB 2.460 43.249 40.800 -0.019 0.000 1.273 115 D HN -0.151 nan 8.370 nan 0.000 0.628 116 V N -0.101 119.807 119.914 -0.010 0.000 3.359 116 V HA 0.336 4.459 4.120 0.005 0.000 0.245 116 V C 1.605 177.695 176.094 -0.007 0.000 1.247 116 V CA 1.431 63.732 62.300 0.001 0.000 1.145 116 V CB 0.221 32.038 31.823 -0.009 0.000 0.906 116 V HN 0.628 nan 8.190 nan 0.000 0.464 117 G N 1.202 109.971 108.800 -0.052 0.000 2.402 117 G HA2 -0.070 3.893 3.960 0.005 0.000 0.216 117 G HA3 -0.070 3.893 3.960 0.005 0.000 0.216 117 G C 0.803 175.606 174.900 -0.162 0.000 1.162 117 G CA 0.147 45.179 45.100 -0.114 0.000 0.777 117 G HN 0.405 nan 8.290 nan 0.000 0.539 118 R N 1.435 121.860 120.500 -0.125 0.000 2.369 118 R HA 0.234 4.578 4.340 0.005 0.000 0.310 118 R C -0.539 175.796 176.300 0.058 0.000 1.141 118 R CA -0.631 55.437 56.100 -0.054 0.000 1.116 118 R CB 0.182 30.454 30.300 -0.048 0.000 1.135 118 R HN 0.475 nan 8.270 nan 0.000 0.529 119 N N 1.810 120.583 118.700 0.120 0.000 2.416 119 N HA 0.116 4.859 4.740 0.005 0.000 0.267 119 N C 0.574 176.185 175.510 0.168 0.000 1.294 119 N CA -0.551 52.577 53.050 0.129 0.000 0.891 119 N CB -0.058 38.495 38.487 0.111 0.000 1.238 119 N HN 0.450 nan 8.380 nan 0.000 0.508 120 I N -1.427 119.259 120.570 0.192 0.000 4.198 120 I HA -0.387 3.786 4.170 0.005 0.000 0.096 120 I C 0.378 176.596 176.117 0.168 0.000 0.540 120 I CA 1.883 63.291 61.300 0.180 0.000 1.132 120 I CB -0.830 37.269 38.000 0.166 0.000 1.005 120 I HN 0.476 nan 8.210 nan 0.000 0.186 121 I N -1.459 119.214 120.570 0.172 0.000 2.934 121 I HA 0.537 4.710 4.170 0.005 0.000 0.306 121 I C -0.510 175.722 176.117 0.192 0.000 1.110 121 I CA -0.811 60.579 61.300 0.150 0.000 1.019 121 I CB 2.019 40.092 38.000 0.122 0.000 1.227 121 I HN 0.225 nan 8.210 nan 0.000 0.434 122 H N 3.765 122.884 119.070 0.080 0.000 2.572 122 H HA 0.798 5.357 4.556 0.005 0.000 0.359 122 H C -0.982 174.393 175.328 0.079 0.000 1.134 122 H CA -0.422 55.711 56.048 0.141 0.000 1.187 122 H CB 2.068 31.955 29.762 0.207 0.000 1.597 122 H HN 0.681 nan 8.280 nan 0.000 0.524 123 G N 2.128 110.459 108.800 -0.782 0.000 2.662 123 G HA2 0.388 4.351 3.960 0.005 0.000 0.302 123 G HA3 0.388 4.351 3.960 0.005 0.000 0.302 123 G C -1.090 173.498 174.900 -0.520 0.000 1.389 123 G CA -0.852 43.952 45.100 -0.494 0.000 0.998 123 G HN 0.706 nan 8.290 nan 0.000 0.502 124 S N 0.715 116.337 115.700 -0.130 0.000 2.558 124 S HA 0.059 4.532 4.470 0.005 0.000 0.293 124 S C 1.190 175.803 174.600 0.022 0.000 1.292 124 S CA 0.493 58.744 58.200 0.084 0.000 1.063 124 S CB 1.180 64.468 63.200 0.147 0.000 0.831 124 S HN 0.844 nan 8.310 nan 0.000 0.499 125 D N 0.546 120.989 120.400 0.072 0.000 2.347 125 D HA 0.020 4.663 4.640 0.005 0.000 0.213 125 D C 0.600 176.929 176.300 0.047 0.000 0.985 125 D CA 0.374 54.410 54.000 0.060 0.000 0.879 125 D CB 0.035 40.891 40.800 0.094 0.000 0.919 125 D HN 0.445 nan 8.370 nan 0.000 0.526 126 S N -1.970 113.758 115.700 0.046 0.000 2.615 126 S HA 0.343 4.817 4.470 0.005 0.000 0.269 126 S C 0.571 175.189 174.600 0.030 0.000 1.161 126 S CA -0.447 57.773 58.200 0.033 0.000 0.817 126 S CB 1.320 64.540 63.200 0.034 0.000 1.131 126 S HN -0.153 nan 8.310 nan 0.000 0.467 127 V N 1.154 121.080 119.914 0.020 0.000 2.759 127 V HA -0.075 4.049 4.120 0.005 0.000 0.256 127 V C 2.244 178.349 176.094 0.020 0.000 1.080 127 V CA 2.176 64.484 62.300 0.015 0.000 1.101 127 V CB -1.409 30.418 31.823 0.007 0.000 0.698 127 V HN 0.870 nan 8.190 nan 0.000 0.477 128 E N 1.270 121.483 120.200 0.021 0.000 2.028 128 E HA -0.125 4.228 4.350 0.005 0.000 0.190 128 E C 2.430 179.045 176.600 0.025 0.000 0.984 128 E CA 1.486 57.897 56.400 0.019 0.000 0.800 128 E CB -0.444 29.265 29.700 0.015 0.000 0.758 128 E HN 0.715 nan 8.360 nan 0.000 0.448 129 S N 0.997 116.718 115.700 0.035 0.000 2.419 129 S HA -0.089 4.385 4.470 0.005 0.000 0.233 129 S C 2.185 176.822 174.600 0.062 0.000 1.016 129 S CA 0.744 58.971 58.200 0.044 0.000 0.974 129 S CB -0.393 62.848 63.200 0.067 0.000 0.786 129 S HN 0.291 nan 8.310 nan 0.000 0.492 130 A N 3.865 126.726 122.820 0.068 0.000 1.841 130 A HA -0.182 4.141 4.320 0.005 0.000 0.216 130 A C 2.163 179.787 177.584 0.066 0.000 1.199 130 A CA 1.787 53.875 52.037 0.085 0.000 0.621 130 A CB -1.027 18.005 19.000 0.054 0.000 0.835 130 A HN 0.589 nan 8.150 nan 0.000 0.445 131 N N -0.607 118.117 118.700 0.040 0.000 2.289 131 N HA -0.170 4.573 4.740 0.005 0.000 0.184 131 N C 1.864 177.392 175.510 0.030 0.000 1.016 131 N CA 1.390 54.459 53.050 0.032 0.000 0.872 131 N CB -0.428 38.071 38.487 0.020 0.000 0.973 131 N HN 0.665 nan 8.380 nan 0.000 0.433 132 R N 1.542 122.056 120.500 0.023 0.000 2.062 132 R HA -0.044 4.299 4.340 0.005 0.000 0.229 132 R C 1.643 177.951 176.300 0.013 0.000 1.128 132 R CA 1.147 57.254 56.100 0.012 0.000 0.960 132 R CB 0.031 30.331 30.300 0.000 0.000 0.855 132 R HN 0.184 nan 8.270 nan 0.000 0.432 133 E N 0.479 120.674 120.200 -0.008 0.000 2.077 133 E HA -0.178 4.175 4.350 0.005 0.000 0.193 133 E C 2.068 178.585 176.600 -0.138 0.000 0.989 133 E CA 1.674 58.008 56.400 -0.109 0.000 0.800 133 E CB -0.123 29.462 29.700 -0.191 0.000 0.746 133 E HN 0.390 nan 8.360 nan 0.000 0.452 134 I N 1.135 121.713 120.570 0.013 0.000 2.127 134 I HA -0.305 3.868 4.170 0.005 0.000 0.241 134 I C 2.533 178.783 176.117 0.221 0.000 1.075 134 I CA 1.221 62.612 61.300 0.152 0.000 1.334 134 I CB -0.388 37.669 38.000 0.095 0.000 1.040 134 I HN 0.094 nan 8.210 nan 0.000 0.405 135 A N 0.335 123.234 122.820 0.132 0.000 2.019 135 A HA -0.135 4.188 4.320 0.005 0.000 0.219 135 A C 2.376 180.031 177.584 0.118 0.000 1.164 135 A CA 1.188 53.297 52.037 0.121 0.000 0.644 135 A CB -0.671 18.368 19.000 0.064 0.000 0.805 135 A HN 0.452 nan 8.150 nan 0.000 0.449 136 L N -2.415 118.873 121.223 0.108 0.000 2.109 136 L HA -0.126 4.217 4.340 0.005 0.000 0.207 136 L C 2.192 179.069 176.870 0.012 0.000 1.086 136 L CA 1.296 56.158 54.840 0.036 0.000 0.760 136 L CB -0.160 41.917 42.059 0.031 0.000 0.910 136 L HN 0.672 nan 8.230 nan 0.000 0.437 137 W N -1.529 119.739 121.300 -0.053 0.000 2.762 137 W HA 0.114 4.777 4.660 0.005 0.000 0.265 137 W C 0.242 176.660 176.519 -0.168 0.000 1.263 137 W CA -0.425 56.877 57.345 -0.072 0.000 1.411 137 W CB 0.159 29.635 29.460 0.028 0.000 1.065 137 W HN -0.154 nan 8.180 nan 0.000 0.609 138 F N 1.193 121.286 119.950 0.237 0.000 2.522 138 F HA 0.418 4.948 4.527 0.005 0.000 0.324 138 F C 0.339 176.187 175.800 0.079 0.000 1.077 138 F CA -1.395 56.695 58.000 0.149 0.000 0.944 138 F CB 1.018 40.104 39.000 0.143 0.000 1.175 138 F HN -0.600 nan 8.300 nan 0.000 0.468 139 K N 2.972 123.493 120.400 0.202 0.000 2.143 139 K HA 0.329 4.653 4.320 0.005 0.000 0.272 139 K C -1.957 174.732 176.600 0.148 0.000 1.001 139 K CA -2.580 53.781 56.287 0.124 0.000 0.915 139 K CB 0.850 33.388 32.500 0.062 0.000 1.047 139 K HN 0.158 nan 8.250 nan 0.000 0.458 140 P HA -0.205 nan 4.420 nan 0.000 0.218 140 P C 0.423 177.765 177.300 0.070 0.000 1.146 140 P CA 1.402 64.548 63.100 0.077 0.000 0.820 140 P CB 0.402 32.131 31.700 0.050 0.000 0.778 141 E N -0.335 119.906 120.200 0.068 0.000 2.085 141 E HA -0.198 4.155 4.350 0.005 0.000 0.194 141 E C 1.760 178.405 176.600 0.074 0.000 0.994 141 E CA 1.193 57.627 56.400 0.056 0.000 0.801 141 E CB -0.657 29.070 29.700 0.045 0.000 0.743 141 E HN 0.445 nan 8.360 nan 0.000 0.453 142 E N -0.131 120.143 120.200 0.124 0.000 2.418 142 E HA -0.019 4.334 4.350 0.005 0.000 0.197 142 E C -0.129 176.564 176.600 0.156 0.000 1.026 142 E CA 0.161 56.671 56.400 0.183 0.000 0.862 142 E CB 0.091 29.983 29.700 0.320 0.000 0.799 142 E HN 0.197 nan 8.360 nan 0.000 0.518 143 L N 1.445 122.721 121.223 0.089 0.000 2.322 143 L HA 0.281 4.624 4.340 0.005 0.000 0.279 143 L C 0.182 177.045 176.870 -0.011 0.000 1.036 143 L CA -0.666 54.170 54.840 -0.007 0.000 0.807 143 L CB 1.265 43.300 42.059 -0.040 0.000 1.226 143 L HN -0.012 nan 8.230 nan 0.000 0.433 144 L N 1.514 122.714 121.223 -0.038 0.000 2.473 144 L HA 0.123 4.466 4.340 0.005 0.000 0.268 144 L C 1.161 178.022 176.870 -0.016 0.000 1.215 144 L CA 0.415 55.241 54.840 -0.024 0.000 0.823 144 L CB 1.259 43.298 42.059 -0.034 0.000 1.099 144 L HN 0.904 nan 8.230 nan 0.000 0.483 145 T N -2.218 112.333 114.554 -0.004 0.000 3.221 145 T HA 0.069 4.422 4.350 0.005 0.000 0.250 145 T C 0.409 175.112 174.700 0.005 0.000 0.988 145 T CA -0.433 61.667 62.100 0.001 0.000 1.163 145 T CB -0.084 68.787 68.868 0.005 0.000 1.098 145 T HN 0.479 nan 8.240 nan 0.000 0.422 146 E N 2.244 122.449 120.200 0.008 0.000 1.865 146 E HA 0.370 4.724 4.350 0.005 0.000 0.269 146 E C 0.700 177.310 176.600 0.016 0.000 1.177 146 E CA -0.273 56.135 56.400 0.013 0.000 0.932 146 E CB 1.427 31.135 29.700 0.012 0.000 1.066 146 E HN 0.186 nan 8.360 nan 0.000 0.405 147 V N 3.194 123.122 119.914 0.023 0.000 2.256 147 V HA -0.133 3.990 4.120 0.005 0.000 0.240 147 V C 0.258 176.379 176.094 0.047 0.000 1.036 147 V CA 1.154 63.475 62.300 0.034 0.000 1.008 147 V CB -0.122 31.728 31.823 0.045 0.000 0.648 147 V HN 0.712 nan 8.190 nan 0.000 0.453 148 K N 0.970 121.403 120.400 0.055 0.000 4.868 148 K HA -0.106 4.218 4.320 0.005 0.000 0.324 148 K C -2.204 174.441 176.600 0.075 0.000 0.971 148 K CA 0.715 57.038 56.287 0.060 0.000 1.034 148 K CB -2.064 30.461 32.500 0.041 0.000 1.672 148 K HN 0.672 nan 8.250 nan 0.000 0.426 149 P HA 0.111 nan 4.420 nan 0.000 0.276 149 P C 0.075 177.416 177.300 0.069 0.000 1.244 149 P CA -0.566 62.607 63.100 0.122 0.000 0.801 149 P CB 0.617 32.464 31.700 0.245 0.000 1.006 150 N N 2.729 121.435 118.700 0.009 0.000 2.294 150 N HA -0.057 4.686 4.740 0.005 0.000 0.263 150 N C -1.220 174.267 175.510 -0.038 0.000 1.281 150 N CA -0.869 52.164 53.050 -0.029 0.000 0.846 150 N CB 0.252 38.698 38.487 -0.069 0.000 1.061 150 N HN 0.281 nan 8.380 nan 0.000 0.478 151 P HA -0.023 nan 4.420 nan 0.000 0.242 151 P C -0.045 177.244 177.300 -0.018 0.000 1.197 151 P CA 0.731 63.837 63.100 0.011 0.000 0.765 151 P CB 0.378 32.089 31.700 0.019 0.000 0.936 152 N N -0.520 118.144 118.700 -0.060 0.000 2.270 152 N HA 0.158 4.901 4.740 0.005 0.000 0.198 152 N C 1.416 176.845 175.510 -0.135 0.000 1.117 152 N CA 0.123 53.129 53.050 -0.073 0.000 0.845 152 N CB 0.423 38.870 38.487 -0.066 0.000 0.980 152 N HN 0.279 nan 8.380 nan 0.000 0.486 153 L N -0.700 120.385 121.223 -0.228 0.000 2.316 153 L HA 0.166 4.510 4.340 0.005 0.000 0.207 153 L C -0.251 176.341 176.870 -0.464 0.000 1.070 153 L CA 0.650 55.206 54.840 -0.473 0.000 0.820 153 L CB 0.075 41.624 42.059 -0.851 0.000 0.992 153 L HN -0.020 nan 8.230 nan 0.000 0.466 154 Y N 0.059 120.357 120.300 -0.003 0.000 2.429 154 Y HA 0.401 4.954 4.550 0.005 0.000 0.342 154 Y C 0.329 176.232 175.900 0.005 0.000 1.004 154 Y CA -1.785 56.318 58.100 0.005 0.000 1.075 154 Y CB 1.170 39.641 38.460 0.018 0.000 1.214 154 Y HN -0.090 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.304 120.200 0.174 0.000 2.725 155 E HA 0.000 4.353 4.350 0.005 0.000 0.291 155 E CA 0.000 56.456 56.400 0.093 0.000 0.976 155 E CB 0.000 29.740 29.700 0.067 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440