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 2jj2_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSDRGLCGA IHSSVAKQMX XXXXXXXXXX DATA SEQUENCE XXXXXIGVGD KIRSIXXXXX XXXXXXXXKE VGRRPPTFGD XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.161 115.717 114.554 0.003 0.000 2.882 2 T HA 0.525 4.875 4.350 -0.001 0.000 0.287 2 T C 1.338 176.043 174.700 0.009 0.000 1.014 2 T CA -0.077 62.022 62.100 -0.002 0.000 1.049 2 T CB 0.996 69.868 68.868 0.007 0.000 1.001 2 T HN 0.291 nan 8.240 nan 0.000 0.525 3 L N 0.299 121.516 121.223 -0.011 0.000 2.131 3 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 3 L C 2.640 179.579 176.870 0.116 0.000 1.092 3 L CA 1.297 56.149 54.840 0.020 0.000 0.759 3 L CB -0.441 41.589 42.059 -0.050 0.000 0.903 3 L HN 0.641 nan 8.230 nan 0.000 0.435 4 K N 0.208 120.649 120.400 0.069 0.000 2.097 4 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 4 K C 1.634 178.272 176.600 0.063 0.000 1.050 4 K CA 1.283 57.610 56.287 0.066 0.000 0.938 4 K CB -0.009 32.514 32.500 0.040 0.000 0.718 4 K HN 0.208 nan 8.250 nan 0.000 0.442 5 D N 0.058 120.491 120.400 0.054 0.000 2.117 5 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 5 D C 1.879 178.217 176.300 0.064 0.000 0.982 5 D CA 1.177 55.205 54.000 0.047 0.000 0.828 5 D CB -0.072 40.748 40.800 0.034 0.000 0.967 5 D HN 0.249 nan 8.370 nan 0.000 0.464 6 I N 0.933 121.563 120.570 0.100 0.000 2.252 6 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 6 I C 2.258 178.451 176.117 0.126 0.000 1.102 6 I CA 1.025 62.408 61.300 0.139 0.000 1.385 6 I CB -0.408 37.733 38.000 0.236 0.000 1.064 6 I HN -0.055 nan 8.210 nan 0.000 0.414 7 T N 0.330 114.974 114.554 0.149 0.000 2.788 7 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 7 T C 2.084 176.793 174.700 0.016 0.000 1.044 7 T CA 1.174 63.308 62.100 0.057 0.000 1.139 7 T CB -0.222 68.699 68.868 0.088 0.000 0.867 7 T HN 0.266 nan 8.240 nan 0.000 0.454 8 R N 0.608 121.127 120.500 0.032 0.000 2.066 8 R HA 0.069 4.408 4.340 -0.001 0.000 0.232 8 R C 2.799 179.105 176.300 0.010 0.000 1.131 8 R CA 1.031 57.141 56.100 0.017 0.000 0.955 8 R CB -0.118 30.194 30.300 0.020 0.000 0.851 8 R HN 0.317 nan 8.270 nan 0.000 0.432 9 R N 0.393 120.904 120.500 0.018 0.000 2.081 9 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 9 R C 2.396 178.697 176.300 0.002 0.000 1.131 9 R CA 1.092 57.200 56.100 0.013 0.000 0.960 9 R CB -0.350 29.964 30.300 0.023 0.000 0.856 9 R HN 0.247 nan 8.270 nan 0.000 0.436 10 L N 0.814 122.034 121.223 -0.005 0.000 2.083 10 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 10 L C 2.520 179.367 176.870 -0.039 0.000 1.083 10 L CA 1.358 56.178 54.840 -0.032 0.000 0.752 10 L CB -0.259 41.754 42.059 -0.076 0.000 0.899 10 L HN 0.173 nan 8.230 nan 0.000 0.433 11 K N -0.442 119.938 120.400 -0.034 0.000 2.057 11 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 11 K C 2.345 178.933 176.600 -0.020 0.000 1.049 11 K CA 1.813 58.082 56.287 -0.030 0.000 0.931 11 K CB -0.087 32.400 32.500 -0.023 0.000 0.714 11 K HN 0.396 nan 8.250 nan 0.000 0.440 12 S N 0.849 116.541 115.700 -0.012 0.000 2.357 12 S HA -0.078 4.392 4.470 -0.001 0.000 0.221 12 S C 2.013 176.608 174.600 -0.008 0.000 1.031 12 S CA 0.772 58.968 58.200 -0.008 0.000 0.982 12 S CB -0.397 62.802 63.200 -0.003 0.000 0.853 12 S HN 0.217 nan 8.310 nan 0.000 0.458 13 I N 1.461 122.026 120.570 -0.009 0.000 2.676 13 I HA -0.019 4.150 4.170 -0.001 0.000 0.259 13 I C 2.628 178.738 176.117 -0.012 0.000 1.194 13 I CA 0.843 62.138 61.300 -0.008 0.000 1.473 13 I CB -0.174 37.822 38.000 -0.005 0.000 1.096 13 I HN 0.268 nan 8.210 nan 0.000 0.443 14 K N 0.554 120.943 120.400 -0.018 0.000 2.097 14 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 14 K C 1.870 178.460 176.600 -0.016 0.000 1.050 14 K CA 1.020 57.294 56.287 -0.021 0.000 0.938 14 K CB -0.099 32.383 32.500 -0.031 0.000 0.718 14 K HN 0.297 nan 8.250 nan 0.000 0.442 15 N N 1.229 119.921 118.700 -0.014 0.000 2.080 15 N HA -0.097 4.642 4.740 -0.001 0.000 0.189 15 N C 1.916 177.422 175.510 -0.007 0.000 1.036 15 N CA 1.078 54.122 53.050 -0.010 0.000 0.846 15 N CB -0.217 38.265 38.487 -0.009 0.000 1.015 15 N HN 0.110 nan 8.380 nan 0.000 0.423 16 I N 1.544 122.110 120.570 -0.006 0.000 2.236 16 I HA -0.305 3.865 4.170 -0.001 0.000 0.249 16 I C 2.662 178.777 176.117 -0.004 0.000 1.102 16 I CA 1.193 62.491 61.300 -0.003 0.000 1.365 16 I CB -0.232 37.766 38.000 -0.002 0.000 1.051 16 I HN 0.234 nan 8.210 nan 0.000 0.420 17 Q N 1.421 121.218 119.800 -0.006 0.000 2.124 17 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 17 Q C 2.084 178.081 176.000 -0.005 0.000 0.977 17 Q CA 1.702 57.502 55.803 -0.005 0.000 0.850 17 Q CB 0.050 28.783 28.738 -0.008 0.000 0.901 17 Q HN 0.502 nan 8.270 nan 0.000 0.429 18 K N -0.275 120.122 120.400 -0.006 0.000 2.155 18 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 18 K C 2.198 178.796 176.600 -0.003 0.000 1.052 18 K CA 0.852 57.136 56.287 -0.005 0.000 0.948 18 K CB 0.046 32.542 32.500 -0.007 0.000 0.728 18 K HN 0.168 nan 8.250 nan 0.000 0.448 19 I N 0.931 121.500 120.570 -0.002 0.000 2.163 19 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 19 I C 2.518 178.636 176.117 0.001 0.000 1.081 19 I CA 1.610 62.909 61.300 -0.000 0.000 1.353 19 I CB -0.612 37.388 38.000 -0.000 0.000 1.054 19 I HN 0.255 nan 8.210 nan 0.000 0.407 20 T N -1.332 113.223 114.554 0.000 0.000 2.881 20 T HA -0.224 4.126 4.350 -0.001 0.000 0.270 20 T C 1.835 176.536 174.700 0.001 0.000 1.068 20 T CA 1.323 63.423 62.100 0.001 0.000 1.131 20 T CB -0.300 68.568 68.868 0.000 0.000 0.871 20 T HN 0.253 nan 8.240 nan 0.000 0.479 21 K N 1.296 121.696 120.400 0.000 0.000 2.167 21 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 21 K C 2.669 179.270 176.600 0.003 0.000 1.052 21 K CA 1.166 57.453 56.287 0.001 0.000 0.956 21 K CB -0.141 32.358 32.500 -0.000 0.000 0.735 21 K HN 0.530 nan 8.250 nan 0.000 0.451 22 S N 0.157 115.859 115.700 0.002 0.000 2.406 22 S HA -0.099 4.371 4.470 -0.001 0.000 0.228 22 S C 2.010 176.614 174.600 0.006 0.000 1.020 22 S CA 0.718 58.920 58.200 0.004 0.000 0.965 22 S CB -0.190 63.011 63.200 0.003 0.000 0.798 22 S HN 0.236 nan 8.310 nan 0.000 0.488 23 M N 1.284 120.887 119.600 0.005 0.000 2.175 23 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 23 M C 2.551 178.855 176.300 0.007 0.000 1.063 23 M CA 1.345 56.649 55.300 0.007 0.000 1.119 23 M CB -0.380 32.224 32.600 0.006 0.000 1.377 23 M HN 0.371 nan 8.290 nan 0.000 0.415 24 K N 0.473 120.876 120.400 0.005 0.000 2.063 24 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 24 K C 1.906 178.512 176.600 0.011 0.000 1.048 24 K CA 1.336 57.625 56.287 0.004 0.000 0.928 24 K CB 0.111 32.611 32.500 0.000 0.000 0.713 24 K HN 0.222 nan 8.250 nan 0.000 0.442 25 M N 0.424 120.032 119.600 0.013 0.000 2.132 25 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 25 M C 2.298 178.612 176.300 0.022 0.000 1.065 25 M CA 0.987 56.298 55.300 0.018 0.000 1.122 25 M CB -0.768 31.840 32.600 0.014 0.000 1.365 25 M HN -0.024 nan 8.290 nan 0.000 0.411 26 V N 0.707 120.632 119.914 0.018 0.000 2.295 26 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 26 V C 2.630 178.740 176.094 0.026 0.000 1.049 26 V CA 1.927 64.238 62.300 0.018 0.000 1.024 26 V CB -1.342 30.489 31.823 0.013 0.000 0.648 26 V HN 0.500 nan 8.190 nan 0.000 0.447 27 A N -0.550 122.286 122.820 0.027 0.000 2.119 27 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 27 A C 2.294 179.920 177.584 0.070 0.000 1.153 27 A CA 1.548 53.607 52.037 0.037 0.000 0.692 27 A CB -0.446 18.564 19.000 0.018 0.000 0.799 27 A HN 0.546 nan 8.150 nan 0.000 0.458 28 A N -0.170 122.691 122.820 0.067 0.000 1.898 28 A HA 0.319 4.639 4.320 -0.001 0.000 0.214 28 A C 2.423 180.089 177.584 0.137 0.000 1.183 28 A CA 1.500 53.605 52.037 0.113 0.000 0.622 28 A CB -0.807 18.238 19.000 0.075 0.000 0.824 28 A HN 0.896 nan 8.150 nan 0.000 0.444 29 A N -0.105 122.758 122.820 0.073 0.000 1.930 29 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 29 A C 2.067 179.666 177.584 0.025 0.000 1.175 29 A CA 1.614 53.675 52.037 0.041 0.000 0.627 29 A CB -0.338 18.676 19.000 0.022 0.000 0.815 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 K N -1.711 118.713 120.400 0.040 0.000 2.217 30 K HA -0.097 4.223 4.320 -0.001 0.000 0.202 30 K C 1.875 178.491 176.600 0.026 0.000 1.051 30 K CA 1.393 57.693 56.287 0.021 0.000 0.952 30 K CB -0.265 32.249 32.500 0.024 0.000 0.736 30 K HN 0.681 nan 8.250 nan 0.000 0.453 31 Y N 1.244 121.515 120.300 -0.047 0.000 2.184 31 Y HA -0.108 4.442 4.550 -0.001 0.000 0.290 31 Y C 2.142 177.992 175.900 -0.085 0.000 1.129 31 Y CA 1.207 59.265 58.100 -0.069 0.000 1.144 31 Y CB -0.489 37.948 38.460 -0.039 0.000 0.995 31 Y HN -0.027 nan 8.280 nan 0.000 0.513 32 A N 1.184 123.786 122.820 -0.362 0.000 1.978 32 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 32 A C 2.189 179.579 177.584 -0.323 0.000 1.170 32 A CA 1.676 53.451 52.037 -0.436 0.000 0.636 32 A CB -0.489 18.424 19.000 -0.144 0.000 0.810 32 A HN 0.435 nan 8.150 nan 0.000 0.448 33 R N -0.422 119.954 120.500 -0.208 0.000 2.073 33 R HA 0.052 4.392 4.340 -0.001 0.000 0.229 33 R C 2.236 178.424 176.300 -0.187 0.000 1.120 33 R CA 1.364 57.372 56.100 -0.153 0.000 0.967 33 R CB -1.326 28.920 30.300 -0.090 0.000 0.862 33 R HN 0.499 nan 8.270 nan 0.000 0.436 34 A N 0.936 123.622 122.820 -0.224 0.000 2.167 34 A HA -0.061 4.258 4.320 -0.001 0.000 0.214 34 A C 1.984 179.364 177.584 -0.340 0.000 1.151 34 A CA 0.764 52.663 52.037 -0.230 0.000 0.735 34 A CB -0.101 18.794 19.000 -0.175 0.000 0.802 34 A HN 0.155 nan 8.150 nan 0.000 0.467 35 E N 0.260 120.168 120.200 -0.487 0.000 2.102 35 E HA -0.028 4.321 4.350 -0.001 0.000 0.190 35 E C 2.021 178.439 176.600 -0.304 0.000 0.971 35 E CA 0.516 56.588 56.400 -0.547 0.000 0.821 35 E CB -0.011 29.192 29.700 -0.829 0.000 0.777 35 E HN 0.600 nan 8.360 nan 0.000 0.460 36 R N 0.369 120.726 120.500 -0.240 0.000 2.193 36 R HA -0.008 4.332 4.340 -0.001 0.000 0.213 36 R C 2.046 178.287 176.300 -0.098 0.000 1.055 36 R CA 0.825 56.843 56.100 -0.135 0.000 0.995 36 R CB 0.043 30.276 30.300 -0.112 0.000 0.893 36 R HN 0.106 nan 8.270 nan 0.000 0.459 37 E N 0.138 120.267 120.200 -0.118 0.000 2.435 37 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 37 E C 1.422 177.983 176.600 -0.065 0.000 1.029 37 E CA 0.094 56.448 56.400 -0.077 0.000 0.865 37 E CB 0.254 29.904 29.700 -0.082 0.000 0.833 37 E HN 0.102 nan 8.360 nan 0.000 0.510 38 L N 1.008 122.172 121.223 -0.098 0.000 2.095 38 L HA -0.087 4.252 4.340 -0.001 0.000 0.204 38 L C 1.760 178.646 176.870 0.026 0.000 1.080 38 L CA 1.655 56.458 54.840 -0.062 0.000 0.759 38 L CB -0.083 41.899 42.059 -0.127 0.000 0.914 38 L HN -0.106 nan 8.230 nan 0.000 0.439 39 K N 0.131 120.541 120.400 0.016 0.000 2.044 39 K HA -0.136 4.184 4.320 -0.001 0.000 0.210 39 K C -0.374 176.271 176.600 0.076 0.000 1.049 39 K CA 1.895 58.215 56.287 0.055 0.000 0.927 39 K CB -1.577 30.944 32.500 0.034 0.000 0.713 39 K HN 0.432 nan 8.250 nan 0.000 0.443 40 P HA -0.070 nan 4.420 nan 0.000 0.223 40 P C 0.517 177.885 177.300 0.114 0.000 1.151 40 P CA 1.248 64.392 63.100 0.072 0.000 0.787 40 P CB 0.134 31.856 31.700 0.036 0.000 0.788 41 A N -0.751 122.148 122.820 0.132 0.000 2.307 41 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 41 A C 2.189 179.964 177.584 0.319 0.000 1.228 41 A CA -0.061 52.110 52.037 0.224 0.000 0.857 41 A CB -0.584 18.538 19.000 0.203 0.000 0.897 41 A HN 0.007 nan 8.150 nan 0.000 0.495 42 R N -1.559 119.088 120.500 0.246 0.000 2.072 42 R HA 0.049 4.389 4.340 -0.001 0.000 0.214 42 R C 1.913 178.257 176.300 0.074 0.000 1.168 42 R CA 1.114 57.356 56.100 0.237 0.000 1.020 42 R CB -0.503 29.942 30.300 0.242 0.000 0.914 42 R HN 0.309 nan 8.270 nan 0.000 0.449 43 V N 0.924 120.900 119.914 0.103 0.000 2.594 43 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 43 V C 1.737 177.867 176.094 0.060 0.000 1.069 43 V CA 1.602 63.938 62.300 0.061 0.000 1.082 43 V CB -0.432 31.433 31.823 0.070 0.000 0.680 43 V HN 0.364 nan 8.190 nan 0.000 0.469 44 Y N 1.183 121.478 120.300 -0.008 0.000 2.352 44 Y HA -0.015 4.534 4.550 -0.001 0.000 0.292 44 Y C 2.163 178.022 175.900 -0.068 0.000 1.136 44 Y CA 1.704 59.806 58.100 0.005 0.000 1.227 44 Y CB -0.445 38.064 38.460 0.082 0.000 0.991 44 Y HN 0.280 nan 8.280 nan 0.000 0.545 45 G N -0.897 107.858 108.800 -0.076 0.000 2.484 45 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.218 45 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.218 45 G C 1.518 176.169 174.900 -0.415 0.000 1.130 45 G CA 0.929 45.747 45.100 -0.470 0.000 0.784 45 G HN 0.352 nan 8.290 nan 0.000 0.543 46 V N 1.219 120.972 119.914 -0.269 0.000 2.407 46 V HA 0.054 4.173 4.120 -0.001 0.000 0.248 46 V C 2.156 178.169 176.094 -0.135 0.000 1.055 46 V CA 1.196 63.398 62.300 -0.162 0.000 1.049 46 V CB -1.007 30.759 31.823 -0.096 0.000 0.662 46 V HN 0.378 nan 8.190 nan 0.000 0.455 73 S N 0.360 116.142 115.700 0.137 0.000 2.660 73 S HA 0.555 5.025 4.470 -0.001 0.000 0.264 73 S C -1.131 173.447 174.600 -0.037 0.000 1.131 73 S CA 0.074 58.314 58.200 0.066 0.000 0.846 73 S CB 0.411 63.674 63.200 0.105 0.000 1.151 73 S HN 0.300 nan 8.310 nan 0.000 0.486 74 D N 0.419 120.795 120.400 -0.039 0.000 2.183 74 D HA 0.164 4.804 4.640 -0.001 0.000 0.205 74 D C 0.817 177.061 176.300 -0.094 0.000 0.962 74 D CA 0.761 54.714 54.000 -0.080 0.000 0.849 74 D CB -0.122 40.653 40.800 -0.042 0.000 0.978 74 D HN 0.461 nan 8.370 nan 0.000 0.488 75 R N 0.652 121.144 120.500 -0.014 0.000 2.298 75 R HA 0.435 4.774 4.340 -0.001 0.000 0.310 75 R C 0.668 177.052 176.300 0.139 0.000 1.068 75 R CA -0.217 55.903 56.100 0.033 0.000 0.957 75 R CB 0.730 31.057 30.300 0.046 0.000 1.003 75 R HN 0.047 nan 8.270 nan 0.000 0.454 76 G N 2.212 111.069 108.800 0.096 0.000 2.714 76 G HA2 0.237 4.196 3.960 -0.001 0.000 0.197 76 G HA3 0.237 4.196 3.960 -0.001 0.000 0.197 76 G C -0.084 174.899 174.900 0.138 0.000 1.449 76 G CA -0.686 44.528 45.100 0.191 0.000 1.065 76 G HN 0.725 nan 8.290 nan 0.000 0.575 77 L N -1.495 119.787 121.223 0.098 0.000 3.634 77 L HA -0.206 4.133 4.340 -0.001 0.000 0.423 77 L C 0.466 177.353 176.870 0.029 0.000 1.253 77 L CA 0.215 55.086 54.840 0.051 0.000 0.885 77 L CB -1.863 40.216 42.059 0.034 0.000 1.789 77 L HN 0.681 nan 8.230 nan 0.000 0.904 78 C N -2.448 116.859 119.300 0.012 0.000 3.074 78 C HA 0.716 5.176 4.460 -0.001 0.000 0.224 78 C C 1.491 176.444 174.990 -0.061 0.000 1.988 78 C CA -0.472 58.517 59.018 -0.048 0.000 1.470 78 C CB -0.496 27.180 27.740 -0.107 0.000 2.762 78 C HN 1.205 nan 8.230 nan 0.000 0.502 79 G N 1.733 110.531 108.800 -0.004 0.000 2.564 79 G HA2 0.135 4.095 3.960 -0.001 0.000 0.273 79 G HA3 0.135 4.095 3.960 -0.001 0.000 0.273 79 G C 0.759 175.678 174.900 0.030 0.000 1.242 79 G CA 0.251 45.369 45.100 0.030 0.000 0.951 79 G HN 1.959 nan 8.290 nan 0.000 0.564 80 A N -0.425 122.449 122.820 0.091 0.000 2.411 80 A HA 0.573 4.892 4.320 -0.001 0.000 0.251 80 A C 2.137 179.782 177.584 0.103 0.000 1.317 80 A CA 0.824 52.915 52.037 0.090 0.000 0.904 80 A CB -0.358 18.688 19.000 0.076 0.000 0.993 80 A HN 0.639 nan 8.150 nan 0.000 0.504 81 I N 0.281 120.825 120.570 -0.043 0.000 2.069 81 I HA -0.267 3.903 4.170 -0.001 0.000 0.237 81 I C 2.268 178.283 176.117 -0.169 0.000 1.053 81 I CA 1.736 62.882 61.300 -0.257 0.000 1.311 81 I CB -1.193 36.457 38.000 -0.584 0.000 1.030 81 I HN 0.513 nan 8.210 nan 0.000 0.398 82 H N 0.458 119.530 119.070 0.004 0.000 2.389 82 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 82 H C 2.499 177.838 175.328 0.018 0.000 1.081 82 H CA 1.735 57.785 56.048 0.005 0.000 1.345 82 H CB -0.463 29.298 29.762 -0.001 0.000 1.393 82 H HN 0.407 nan 8.280 nan 0.000 0.520 83 S N -0.143 115.636 115.700 0.131 0.000 2.406 83 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 83 S C 2.407 177.044 174.600 0.063 0.000 1.020 83 S CA 1.100 59.351 58.200 0.084 0.000 0.965 83 S CB -0.315 62.924 63.200 0.066 0.000 0.798 83 S HN 0.221 nan 8.310 nan 0.000 0.488 84 S N 1.194 116.934 115.700 0.068 0.000 2.368 84 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 84 S C 2.023 176.651 174.600 0.046 0.000 1.029 84 S CA 1.437 59.673 58.200 0.059 0.000 0.988 84 S CB -0.709 62.553 63.200 0.104 0.000 0.838 84 S HN 0.729 nan 8.310 nan 0.000 0.462 85 V N 0.124 120.070 119.914 0.053 0.000 2.548 85 V HA 0.165 4.284 4.120 -0.001 0.000 0.249 85 V C 2.367 178.486 176.094 0.042 0.000 1.055 85 V CA 1.454 63.780 62.300 0.044 0.000 1.065 85 V CB -1.444 30.412 31.823 0.054 0.000 0.681 85 V HN 0.434 nan 8.190 nan 0.000 0.462 86 A N 0.386 123.235 122.820 0.049 0.000 1.969 86 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 86 A C 2.257 179.858 177.584 0.028 0.000 1.169 86 A CA 1.950 54.011 52.037 0.039 0.000 0.635 86 A CB -0.532 18.494 19.000 0.044 0.000 0.810 86 A HN 0.544 nan 8.150 nan 0.000 0.445 87 K N -0.695 119.721 120.400 0.026 0.000 2.097 87 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 87 K C 2.225 178.833 176.600 0.013 0.000 1.050 87 K CA 1.538 57.835 56.287 0.017 0.000 0.938 87 K CB -0.150 32.358 32.500 0.013 0.000 0.718 87 K HN 0.464 nan 8.250 nan 0.000 0.442 88 Q N -0.093 119.715 119.800 0.014 0.000 2.119 88 Q HA 0.011 4.351 4.340 -0.001 0.000 0.201 88 Q C 0.585 176.595 176.000 0.016 0.000 0.972 88 Q CA 1.168 56.978 55.803 0.012 0.000 0.847 88 Q CB 0.078 28.822 28.738 0.010 0.000 0.903 88 Q HN 0.253 nan 8.270 nan 0.000 0.433 107 G N 3.404 112.207 108.800 0.005 0.000 2.481 107 G HA2 0.681 4.640 3.960 -0.001 0.000 0.315 107 G HA3 0.681 4.640 3.960 -0.001 0.000 0.315 107 G C -1.671 173.230 174.900 0.001 0.000 1.231 107 G CA -0.809 44.295 45.100 0.007 0.000 0.968 107 G HN 0.412 nan 8.290 nan 0.000 0.482 108 V N 1.067 120.983 119.914 0.004 0.000 2.398 108 V HA 0.836 4.955 4.120 -0.001 0.000 0.286 108 V C 0.438 176.533 176.094 0.001 0.000 1.026 108 V CA 1.041 63.339 62.300 -0.003 0.000 0.868 108 V CB 0.576 32.393 31.823 -0.010 0.000 0.982 108 V HN 2.257 nan 8.190 nan 0.000 0.443 109 G N 4.869 113.663 108.800 -0.009 0.000 3.067 109 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 109 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 109 G C -0.238 174.639 174.900 -0.038 0.000 1.119 109 G CA -0.012 45.078 45.100 -0.017 0.000 0.790 109 G HN 0.882 nan 8.290 nan 0.000 0.605 110 D N 0.228 120.595 120.400 -0.055 0.000 2.347 110 D HA 0.043 4.682 4.640 -0.001 0.000 0.215 110 D C 2.156 178.402 176.300 -0.089 0.000 0.976 110 D CA 0.885 54.849 54.000 -0.059 0.000 0.884 110 D CB 0.242 41.012 40.800 -0.051 0.000 0.915 110 D HN 0.432 nan 8.370 nan 0.000 0.526 111 K N 0.009 120.319 120.400 -0.151 0.000 2.432 111 K HA 0.040 4.359 4.320 -0.001 0.000 0.196 111 K C 1.355 177.887 176.600 -0.114 0.000 1.038 111 K CA 0.538 56.696 56.287 -0.215 0.000 0.986 111 K CB 0.073 32.241 32.500 -0.554 0.000 0.782 111 K HN 0.082 nan 8.250 nan 0.000 0.485 112 I N 0.789 121.321 120.570 -0.062 0.000 2.400 112 I HA -0.106 4.064 4.170 -0.001 0.000 0.248 112 I C 2.160 178.267 176.117 -0.017 0.000 1.109 112 I CA 1.085 62.374 61.300 -0.019 0.000 1.425 112 I CB -0.980 37.021 38.000 0.002 0.000 1.094 112 I HN 0.268 nan 8.210 nan 0.000 0.425 113 R N 1.819 122.304 120.500 -0.024 0.000 2.115 113 R HA -0.074 4.266 4.340 -0.001 0.000 0.226 113 R C 2.175 178.463 176.300 -0.020 0.000 1.100 113 R CA 1.771 57.860 56.100 -0.018 0.000 0.980 113 R CB -0.686 29.604 30.300 -0.018 0.000 0.875 113 R HN 0.352 nan 8.270 nan 0.000 0.445 114 S N -0.594 115.088 115.700 -0.031 0.000 2.470 114 S HA 0.101 4.570 4.470 -0.001 0.000 0.225 114 S C 0.809 175.395 174.600 -0.022 0.000 1.006 114 S CA -0.103 58.079 58.200 -0.029 0.000 0.934 114 S CB -0.074 63.101 63.200 -0.041 0.000 0.778 114 S HN 0.183 nan 8.310 nan 0.000 0.517 130 E N -0.116 120.076 120.200 -0.013 0.000 2.722 130 E HA -0.178 4.172 4.350 -0.001 0.000 0.265 130 E C -1.347 175.248 176.600 -0.008 0.000 1.081 130 E CA 1.000 57.395 56.400 -0.009 0.000 0.781 130 E CB -0.927 28.769 29.700 -0.006 0.000 1.372 130 E HN 0.270 nan 8.360 nan 0.000 0.423 131 V N -1.132 118.776 119.914 -0.010 0.000 2.547 131 V HA 0.708 4.828 4.120 -0.001 0.000 0.299 131 V C 1.403 177.494 176.094 -0.004 0.000 1.040 131 V CA 1.106 63.400 62.300 -0.010 0.000 0.913 131 V CB 1.341 33.157 31.823 -0.013 0.000 0.992 131 V HN 0.682 nan 8.190 nan 0.000 0.449 132 G N 5.894 114.690 108.800 -0.006 0.000 2.345 132 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 132 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 132 G C 1.155 176.053 174.900 -0.002 0.000 1.058 132 G CA 0.485 45.585 45.100 -0.000 0.000 0.632 132 G HN 0.664 nan 8.290 nan 0.000 0.508 133 R N 0.384 120.883 120.500 -0.002 0.000 2.097 133 R HA -0.005 4.334 4.340 -0.001 0.000 0.236 133 R C 0.960 177.258 176.300 -0.004 0.000 1.135 133 R CA 1.369 57.468 56.100 -0.002 0.000 0.934 133 R CB -0.310 29.989 30.300 -0.002 0.000 0.846 133 R HN 0.381 nan 8.270 nan 0.000 0.431 134 R N 0.732 121.228 120.500 -0.006 0.000 2.589 134 R HA 0.374 4.714 4.340 -0.001 0.000 0.293 134 R C -2.331 173.963 176.300 -0.012 0.000 0.963 134 R CA -2.603 53.493 56.100 -0.006 0.000 0.905 134 R CB 0.520 30.819 30.300 -0.002 0.000 1.144 134 R HN -0.007 nan 8.270 nan 0.000 0.459 135 P HA 0.046 nan 4.420 nan 0.000 0.261 135 P C -2.204 175.088 177.300 -0.013 0.000 1.183 135 P CA -0.651 62.434 63.100 -0.026 0.000 0.761 135 P CB -0.110 31.574 31.700 -0.027 0.000 0.785 136 P HA 0.015 nan 4.420 nan 0.000 0.264 136 P C -0.422 176.924 177.300 0.077 0.000 1.193 136 P CA 0.347 63.439 63.100 -0.013 0.000 0.763 136 P CB 0.440 32.083 31.700 -0.096 0.000 0.810 137 T N 1.383 116.015 114.554 0.129 0.000 2.922 137 T HA 0.272 4.622 4.350 -0.001 0.000 0.281 137 T C 0.789 175.663 174.700 0.291 0.000 1.005 137 T CA -0.403 61.826 62.100 0.215 0.000 0.982 137 T CB 0.536 69.478 68.868 0.123 0.000 1.158 137 T HN 0.194 nan 8.240 nan 0.000 0.566 138 F N 1.009 120.975 119.950 0.027 0.000 2.293 138 F HA 0.128 4.654 4.527 -0.001 0.000 0.300 138 F C 2.358 178.153 175.800 -0.008 0.000 1.086 138 F CA 1.401 59.339 58.000 -0.104 0.000 1.375 138 F CB -0.492 38.326 39.000 -0.303 0.000 1.045 138 F HN 0.732 nan 8.300 nan 0.000 0.516 139 G N -0.532 108.377 108.800 0.183 0.000 2.432 139 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 139 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 139 G C 0.353 175.285 174.900 0.053 0.000 1.135 139 G CA 0.657 45.825 45.100 0.114 0.000 0.767 139 G HN 0.275 nan 8.290 nan 0.000 0.550 162 F N 3.230 123.174 119.950 -0.010 0.000 2.662 162 F HA 0.685 5.211 4.527 -0.001 0.000 0.312 162 F C -1.182 174.605 175.800 -0.022 0.000 1.113 162 F CA -0.856 57.122 58.000 -0.035 0.000 0.951 162 F CB 1.614 40.567 39.000 -0.078 0.000 1.344 162 F HN 0.217 nan 8.300 nan 0.000 0.462 163 N N 2.305 120.968 118.700 -0.063 0.000 2.439 163 N HA 0.222 4.961 4.740 -0.001 0.000 0.249 163 N C -1.122 174.344 175.510 -0.073 0.000 1.003 163 N CA -0.450 52.529 53.050 -0.117 0.000 0.942 163 N CB 1.698 40.109 38.487 -0.126 0.000 1.115 163 N HN 0.646 nan 8.380 nan 0.000 0.505 164 R N 2.963 123.360 120.500 -0.172 0.000 2.267 164 R HA 0.128 4.468 4.340 -0.001 0.000 0.319 164 R C -0.461 175.921 176.300 0.136 0.000 1.067 164 R CA -0.491 55.603 56.100 -0.010 0.000 0.936 164 R CB 0.213 30.459 30.300 -0.089 0.000 1.006 164 R HN 0.337 nan 8.270 nan 0.000 0.452 165 F N 5.150 125.133 119.950 0.056 0.000 2.541 165 F HA 0.080 4.607 4.527 -0.001 0.000 0.378 165 F C 0.537 176.390 175.800 0.089 0.000 1.068 165 F CA 0.434 58.486 58.000 0.086 0.000 1.199 165 F CB 0.662 39.709 39.000 0.079 0.000 1.091 165 F HN 0.633 nan 8.300 nan 0.000 0.555 166 R N 2.425 122.573 120.500 -0.588 0.000 2.064 166 R HA 0.220 4.560 4.340 -0.001 0.000 0.210 166 R C 0.105 175.856 176.300 -0.914 0.000 1.221 166 R CA 0.814 56.598 56.100 -0.527 0.000 1.055 166 R CB -0.047 30.090 30.300 -0.272 0.000 0.946 166 R HN 0.705 nan 8.270 nan 0.000 0.459 167 S N -0.977 114.170 115.700 -0.921 0.000 2.819 167 S HA 0.147 4.617 4.470 -0.001 0.000 0.299 167 S C 1.075 175.465 174.600 -0.351 0.000 1.192 167 S CA -0.425 57.392 58.200 -0.638 0.000 0.847 167 S CB 1.034 64.097 63.200 -0.228 0.000 1.224 167 S HN -0.019 nan 8.310 nan 0.000 0.537 168 V N -0.583 119.315 119.914 -0.026 0.000 2.594 168 V HA -0.031 4.088 4.120 -0.001 0.000 0.253 168 V C 1.760 177.823 176.094 -0.051 0.000 1.069 168 V CA 1.752 64.029 62.300 -0.038 0.000 1.082 168 V CB -1.451 30.302 31.823 -0.116 0.000 0.680 168 V HN 0.745 nan 8.190 nan 0.000 0.469 169 I N -0.729 119.804 120.570 -0.062 0.000 3.462 169 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 169 I C 1.118 177.201 176.117 -0.057 0.000 1.236 169 I CA 0.610 61.879 61.300 -0.051 0.000 1.418 169 I CB 0.302 38.266 38.000 -0.061 0.000 1.102 169 I HN 0.252 nan 8.210 nan 0.000 0.441 170 S N -0.176 115.472 115.700 -0.087 0.000 2.595 170 S HA 0.723 5.192 4.470 -0.001 0.000 0.281 170 S C -1.528 173.036 174.600 -0.059 0.000 1.117 170 S CA -0.479 57.633 58.200 -0.147 0.000 0.873 170 S CB 1.511 64.599 63.200 -0.187 0.000 1.108 170 S HN 0.234 nan 8.310 nan 0.000 0.477 171 Y N -0.083 120.137 120.300 -0.135 0.000 2.624 171 Y HA 0.696 5.245 4.550 -0.001 0.000 0.334 171 Y C -1.166 174.668 175.900 -0.110 0.000 1.155 171 Y CA -1.095 56.933 58.100 -0.120 0.000 1.046 171 Y CB 0.966 39.387 38.460 -0.065 0.000 1.316 171 Y HN 0.619 nan 8.280 nan 0.000 0.457 172 K N 1.298 121.713 120.400 0.024 0.000 2.316 172 K HA 0.684 5.003 4.320 -0.001 0.000 0.251 172 K C -0.946 175.624 176.600 -0.049 0.000 0.934 172 K CA -0.536 55.713 56.287 -0.063 0.000 0.802 172 K CB 2.125 34.570 32.500 -0.092 0.000 1.171 172 K HN 0.952 nan 8.250 nan 0.000 0.426 207 Y N 2.118 122.448 120.300 0.052 0.000 2.436 207 Y HA 0.026 4.575 4.550 -0.001 0.000 0.288 207 Y C 2.410 178.360 175.900 0.083 0.000 1.112 207 Y CA 1.733 59.884 58.100 0.085 0.000 1.220 207 Y CB 0.494 38.996 38.460 0.070 0.000 1.073 207 Y HN 0.076 nan 8.280 nan 0.000 0.552 208 S N -0.538 115.221 115.700 0.099 0.000 2.481 208 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 208 S C 1.841 176.426 174.600 -0.025 0.000 0.996 208 S CA 1.055 59.263 58.200 0.014 0.000 0.942 208 S CB -0.664 62.563 63.200 0.046 0.000 0.768 208 S HN 0.448 nan 8.310 nan 0.000 0.520 209 L N 1.612 122.827 121.223 -0.013 0.000 2.068 209 L HA 0.346 4.685 4.340 -0.001 0.000 0.204 209 L C 2.629 179.454 176.870 -0.075 0.000 1.076 209 L CA 1.522 56.346 54.840 -0.026 0.000 0.753 209 L CB -0.859 41.198 42.059 -0.003 0.000 0.910 209 L HN 0.321 nan 8.230 nan 0.000 0.439 210 A N -0.749 122.002 122.820 -0.115 0.000 2.066 210 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 210 A C 1.981 179.367 177.584 -0.331 0.000 1.157 210 A CA 1.673 53.576 52.037 -0.224 0.000 0.670 210 A CB -0.951 17.933 19.000 -0.193 0.000 0.804 210 A HN 0.654 nan 8.150 nan 0.000 0.453 211 N N -0.168 118.397 118.700 -0.224 0.000 2.188 211 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 211 N C 1.389 176.914 175.510 0.025 0.000 1.018 211 N CA 1.285 54.291 53.050 -0.074 0.000 0.858 211 N CB -0.089 38.331 38.487 -0.111 0.000 0.989 211 N HN 0.343 nan 8.380 nan 0.000 0.426 212 I N 0.908 121.461 120.570 -0.027 0.000 2.333 212 I HA -0.126 4.044 4.170 -0.001 0.000 0.246 212 I C 1.967 178.040 176.117 -0.073 0.000 1.106 212 I CA 0.730 62.025 61.300 -0.007 0.000 1.411 212 I CB -0.892 37.099 38.000 -0.014 0.000 1.082 212 I HN 0.149 nan 8.210 nan 0.000 0.420 213 I N 0.561 121.070 120.570 -0.103 0.000 2.163 213 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 213 I C 2.717 178.747 176.117 -0.144 0.000 1.085 213 I CA 1.838 63.057 61.300 -0.134 0.000 1.347 213 I CB -1.456 36.463 38.000 -0.135 0.000 1.044 213 I HN 0.241 nan 8.210 nan 0.000 0.408 214 Y N 0.722 120.853 120.300 -0.282 0.000 2.200 214 Y HA -0.330 4.219 4.550 -0.001 0.000 0.290 214 Y C 2.834 178.661 175.900 -0.121 0.000 1.137 214 Y CA 1.675 59.621 58.100 -0.255 0.000 1.163 214 Y CB -0.704 37.506 38.460 -0.416 0.000 0.988 214 Y HN 0.164 nan 8.280 nan 0.000 0.518 215 Y N 1.246 121.422 120.300 -0.207 0.000 2.145 215 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 215 Y C 2.804 178.431 175.900 -0.455 0.000 1.145 215 Y CA 1.865 59.795 58.100 -0.282 0.000 1.148 215 Y CB -1.017 37.386 38.460 -0.096 0.000 0.981 215 Y HN 0.292 nan 8.280 nan 0.000 0.507 216 S N -0.509 114.736 115.700 -0.759 0.000 2.399 216 S HA -0.181 4.289 4.470 -0.001 0.000 0.231 216 S C 1.964 176.248 174.600 -0.527 0.000 1.022 216 S CA 1.355 58.875 58.200 -1.134 0.000 0.983 216 S CB -0.951 61.636 63.200 -1.021 0.000 0.803 216 S HN 0.374 nan 8.310 nan 0.000 0.480 217 L N 1.470 122.456 121.223 -0.396 0.000 2.072 217 L HA 0.164 4.503 4.340 -0.001 0.000 0.205 217 L C 2.586 179.277 176.870 -0.298 0.000 1.079 217 L CA 1.593 56.271 54.840 -0.271 0.000 0.752 217 L CB -0.508 41.416 42.059 -0.226 0.000 0.906 217 L HN 0.157 nan 8.230 nan 0.000 0.436 218 K N -0.520 119.609 120.400 -0.452 0.000 2.147 218 K HA -0.138 4.182 4.320 -0.001 0.000 0.205 218 K C 1.926 178.355 176.600 -0.285 0.000 1.049 218 K CA 0.923 56.962 56.287 -0.413 0.000 0.936 218 K CB 0.026 32.174 32.500 -0.586 0.000 0.722 218 K HN 0.380 nan 8.250 nan 0.000 0.446 219 E N 0.140 120.153 120.200 -0.312 0.000 2.107 219 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 219 E C 2.034 178.612 176.600 -0.037 0.000 0.982 219 E CA 0.563 56.875 56.400 -0.148 0.000 0.809 219 E CB 0.015 29.647 29.700 -0.113 0.000 0.756 219 E HN 0.088 nan 8.360 nan 0.000 0.459 220 S N 0.362 116.031 115.700 -0.052 0.000 2.355 220 S HA -0.124 4.346 4.470 -0.001 0.000 0.222 220 S C 2.200 176.757 174.600 -0.071 0.000 1.031 220 S CA 2.059 60.241 58.200 -0.031 0.000 0.993 220 S CB -0.244 62.946 63.200 -0.018 0.000 0.859 220 S HN 0.475 nan 8.310 nan 0.000 0.453 221 T N -1.520 112.984 114.554 -0.083 0.000 2.995 221 T HA 0.000 4.350 4.350 -0.001 0.000 0.269 221 T C 1.677 176.339 174.700 -0.063 0.000 1.091 221 T CA 1.554 63.612 62.100 -0.070 0.000 1.128 221 T CB -0.784 68.044 68.868 -0.067 0.000 0.891 221 T HN 0.330 nan 8.240 nan 0.000 0.492 222 T N 1.905 116.405 114.554 -0.090 0.000 2.857 222 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 222 T C 2.289 177.002 174.700 0.021 0.000 1.048 222 T CA 1.364 63.398 62.100 -0.110 0.000 1.139 222 T CB -0.368 68.334 68.868 -0.278 0.000 0.874 222 T HN 0.466 nan 8.240 nan 0.000 0.455 223 S N 0.849 116.568 115.700 0.033 0.000 2.414 223 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 223 S C 2.014 176.518 174.600 -0.160 0.000 1.022 223 S CA 0.570 58.779 58.200 0.015 0.000 0.958 223 S CB -0.080 63.044 63.200 -0.127 0.000 0.797 223 S HN 0.582 nan 8.310 nan 0.000 0.493 224 E N 1.087 121.196 120.200 -0.152 0.000 2.046 224 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 224 E C 1.724 178.274 176.600 -0.083 0.000 0.982 224 E CA 0.825 57.125 56.400 -0.165 0.000 0.800 224 E CB -0.005 29.624 29.700 -0.119 0.000 0.756 224 E HN 0.273 nan 8.360 nan 0.000 0.449 225 Q N 0.264 120.055 119.800 -0.016 0.000 2.291 225 Q HA -0.061 4.279 4.340 -0.001 0.000 0.205 225 Q C 2.200 178.200 176.000 0.001 0.000 0.970 225 Q CA 1.203 57.023 55.803 0.029 0.000 0.876 225 Q CB 0.164 28.956 28.738 0.091 0.000 0.935 225 Q HN 0.255 nan 8.270 nan 0.000 0.455 226 S N 0.882 116.562 115.700 -0.033 0.000 2.362 226 S HA 0.026 4.495 4.470 -0.001 0.000 0.221 226 S C 2.090 176.627 174.600 -0.105 0.000 1.032 226 S CA 0.797 58.882 58.200 -0.191 0.000 0.973 226 S CB -0.240 62.924 63.200 -0.059 0.000 0.849 226 S HN 0.434 nan 8.310 nan 0.000 0.465 227 A N 2.027 124.811 122.820 -0.059 0.000 1.930 227 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 227 A C 2.167 179.729 177.584 -0.036 0.000 1.175 227 A CA 1.464 53.484 52.037 -0.028 0.000 0.627 227 A CB -0.511 18.449 19.000 -0.068 0.000 0.815 227 A HN 0.431 nan 8.150 nan 0.000 0.443 228 R N -0.892 119.579 120.500 -0.049 0.000 2.090 228 R HA 0.026 4.365 4.340 -0.001 0.000 0.228 228 R C 2.149 178.434 176.300 -0.024 0.000 1.110 228 R CA 1.475 57.559 56.100 -0.028 0.000 0.973 228 R CB -0.329 29.960 30.300 -0.018 0.000 0.869 228 R HN 0.546 nan 8.270 nan 0.000 0.440 229 M N -0.107 119.469 119.600 -0.040 0.000 2.117 229 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 229 M C 1.315 177.588 176.300 -0.044 0.000 1.065 229 M CA 1.955 57.228 55.300 -0.045 0.000 1.114 229 M CB 0.023 32.573 32.600 -0.084 0.000 1.361 229 M HN 0.199 nan 8.290 nan 0.000 0.408 230 T N 0.757 115.280 114.554 -0.050 0.000 2.770 230 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 230 T C 1.792 176.481 174.700 -0.017 0.000 1.039 230 T CA 1.368 63.447 62.100 -0.035 0.000 1.142 230 T CB -0.406 68.444 68.868 -0.031 0.000 0.868 230 T HN 0.567 nan 8.240 nan 0.000 0.435 231 A N 1.574 124.388 122.820 -0.011 0.000 1.908 231 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 231 A C 2.190 179.771 177.584 -0.004 0.000 1.181 231 A CA 1.617 53.653 52.037 -0.003 0.000 0.627 231 A CB -0.612 18.389 19.000 0.001 0.000 0.818 231 A HN 0.292 nan 8.150 nan 0.000 0.445 232 M N -0.446 119.151 119.600 -0.006 0.000 2.254 232 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 232 M C 1.563 177.860 176.300 -0.005 0.000 1.066 232 M CA 1.460 56.758 55.300 -0.003 0.000 1.123 232 M CB -1.196 31.403 32.600 -0.002 0.000 1.388 232 M HN 0.569 nan 8.290 nan 0.000 0.425 233 D N 0.011 120.405 120.400 -0.009 0.000 2.097 233 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 233 D C 1.565 177.860 176.300 -0.008 0.000 0.989 233 D CA 1.269 55.263 54.000 -0.010 0.000 0.827 233 D CB 0.061 40.852 40.800 -0.015 0.000 0.966 233 D HN 0.235 nan 8.370 nan 0.000 0.456 234 N N 0.080 118.775 118.700 -0.008 0.000 2.188 234 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 234 N C 1.614 177.122 175.510 -0.004 0.000 1.018 234 N CA 1.208 54.254 53.050 -0.006 0.000 0.858 234 N CB -0.534 37.949 38.487 -0.007 0.000 0.989 234 N HN 0.264 nan 8.380 nan 0.000 0.426 235 A N 0.087 122.905 122.820 -0.002 0.000 1.930 235 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 235 A C 2.453 180.036 177.584 -0.002 0.000 1.175 235 A CA 1.617 53.654 52.037 -0.001 0.000 0.627 235 A CB -0.712 18.289 19.000 0.001 0.000 0.815 235 A HN 0.286 nan 8.150 nan 0.000 0.443 236 S N -0.752 114.947 115.700 -0.002 0.000 2.387 236 S HA -0.105 4.365 4.470 -0.001 0.000 0.226 236 S C 2.006 176.604 174.600 -0.003 0.000 1.026 236 S CA 1.535 59.733 58.200 -0.003 0.000 0.972 236 S CB -0.232 62.967 63.200 -0.003 0.000 0.814 236 S HN 0.602 nan 8.310 nan 0.000 0.477 237 K N 0.842 121.240 120.400 -0.003 0.000 2.062 237 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 237 K C 1.918 178.517 176.600 -0.003 0.000 1.051 237 K CA 1.127 57.412 56.287 -0.004 0.000 0.941 237 K CB -0.187 32.310 32.500 -0.004 0.000 0.719 237 K HN 0.291 nan 8.250 nan 0.000 0.440 238 N N 1.306 120.004 118.700 -0.003 0.000 2.084 238 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 238 N C 1.793 177.302 175.510 -0.001 0.000 1.030 238 N CA 1.411 54.460 53.050 -0.002 0.000 0.849 238 N CB -0.366 38.120 38.487 -0.001 0.000 1.012 238 N HN 0.154 nan 8.380 nan 0.000 0.423 239 A N 0.369 123.188 122.820 -0.002 0.000 1.908 239 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 239 A C 2.526 180.108 177.584 -0.003 0.000 1.181 239 A CA 1.938 53.974 52.037 -0.002 0.000 0.627 239 A CB -0.914 18.084 19.000 -0.003 0.000 0.818 239 A HN 0.301 nan 8.150 nan 0.000 0.445 240 S N -0.871 114.827 115.700 -0.004 0.000 2.382 240 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 240 S C 1.929 176.527 174.600 -0.003 0.000 1.027 240 S CA 1.579 59.777 58.200 -0.004 0.000 0.991 240 S CB -0.289 62.909 63.200 -0.004 0.000 0.823 240 S HN 0.684 nan 8.310 nan 0.000 0.469 241 E N 0.283 120.482 120.200 -0.001 0.000 2.046 241 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 241 E C 2.080 178.682 176.600 0.003 0.000 0.982 241 E CA 1.029 57.429 56.400 0.001 0.000 0.800 241 E CB -0.210 29.491 29.700 0.001 0.000 0.756 241 E HN 0.488 nan 8.360 nan 0.000 0.449 242 M N 0.651 120.252 119.600 0.002 0.000 2.267 242 M HA -0.166 4.313 4.480 -0.001 0.000 0.263 242 M C 1.925 178.228 176.300 0.004 0.000 1.063 242 M CA 1.268 56.571 55.300 0.005 0.000 1.090 242 M CB 0.055 32.657 32.600 0.003 0.000 1.392 242 M HN 0.102 nan 8.290 nan 0.000 0.422 243 I N -0.148 120.421 120.570 -0.001 0.000 2.193 243 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 243 I C 1.775 177.891 176.117 -0.002 0.000 1.084 243 I CA 1.131 62.427 61.300 -0.007 0.000 1.365 243 I CB -0.530 37.462 38.000 -0.014 0.000 1.064 243 I HN 0.225 nan 8.210 nan 0.000 0.410 244 D N 0.807 121.207 120.400 0.001 0.000 2.144 244 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 244 D C 2.042 178.352 176.300 0.016 0.000 0.984 244 D CA 1.279 55.283 54.000 0.006 0.000 0.834 244 D CB -0.139 40.663 40.800 0.005 0.000 0.955 244 D HN 0.234 nan 8.370 nan 0.000 0.465 245 K N 0.408 120.818 120.400 0.016 0.000 2.025 245 K HA -0.015 4.305 4.320 -0.001 0.000 0.207 245 K C 2.237 178.857 176.600 0.035 0.000 1.049 245 K CA 0.553 56.853 56.287 0.022 0.000 0.933 245 K CB -0.164 32.346 32.500 0.016 0.000 0.714 245 K HN 0.029 nan 8.250 nan 0.000 0.438 246 L N 0.392 121.635 121.223 0.034 0.000 2.201 246 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 246 L C 2.041 178.962 176.870 0.085 0.000 1.105 246 L CA 1.199 56.071 54.840 0.054 0.000 0.775 246 L CB -0.266 41.816 42.059 0.037 0.000 0.913 246 L HN 0.318 nan 8.230 nan 0.000 0.440 247 T N -0.078 114.509 114.554 0.055 0.000 2.777 247 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 247 T C 1.900 176.678 174.700 0.131 0.000 1.040 247 T CA 1.073 63.214 62.100 0.069 0.000 1.141 247 T CB -0.147 68.729 68.868 0.012 0.000 0.868 247 T HN 0.206 nan 8.240 nan 0.000 0.444 248 L N 0.704 121.978 121.223 0.085 0.000 2.093 248 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 248 L C 2.927 179.846 176.870 0.080 0.000 1.085 248 L CA 1.104 55.989 54.840 0.074 0.000 0.755 248 L CB -1.124 40.962 42.059 0.044 0.000 0.904 248 L HN 0.258 nan 8.230 nan 0.000 0.435 249 T N -0.071 114.533 114.554 0.083 0.000 2.708 249 T HA -0.235 4.115 4.350 -0.001 0.000 0.266 249 T C 1.630 176.380 174.700 0.084 0.000 1.037 249 T CA 1.596 63.737 62.100 0.068 0.000 1.146 249 T CB -0.406 68.500 68.868 0.063 0.000 0.865 249 T HN 0.260 nan 8.240 nan 0.000 0.435 250 F N 2.739 122.689 119.950 -0.000 0.000 2.126 250 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 250 F C 2.077 177.877 175.800 -0.000 0.000 1.096 250 F CA 1.291 59.291 58.000 -0.000 0.000 1.255 250 F CB -0.281 38.719 39.000 0.000 0.000 0.997 250 F HN 0.067 nan 8.300 nan 0.000 0.479 251 N N 0.377 119.171 118.700 0.157 0.000 2.300 251 N HA -0.065 4.675 4.740 -0.001 0.000 0.179 251 N C 1.898 177.380 175.510 -0.047 0.000 1.016 251 N CA 0.860 53.943 53.050 0.054 0.000 0.876 251 N CB -0.314 38.260 38.487 0.145 0.000 0.979 251 N HN 0.402 nan 8.380 nan 0.000 0.432 252 R N 0.221 120.703 120.500 -0.030 0.000 2.073 252 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 252 R C 1.954 178.199 176.300 -0.091 0.000 1.134 252 R CA 1.578 57.652 56.100 -0.044 0.000 0.952 252 R CB -0.556 29.732 30.300 -0.020 0.000 0.850 252 R HN 0.187 nan 8.270 nan 0.000 0.433 253 T N 0.758 115.231 114.554 -0.135 0.000 2.746 253 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 253 T C 1.766 176.317 174.700 -0.248 0.000 1.039 253 T CA 1.095 63.089 62.100 -0.177 0.000 1.142 253 T CB -0.188 68.567 68.868 -0.189 0.000 0.866 253 T HN 0.279 nan 8.240 nan 0.000 0.444 254 R N 1.031 121.298 120.500 -0.389 0.000 2.094 254 R HA -0.162 4.178 4.340 -0.001 0.000 0.239 254 R C 2.544 178.743 176.300 -0.169 0.000 1.137 254 R CA 1.769 57.655 56.100 -0.357 0.000 0.943 254 R CB -0.232 29.826 30.300 -0.403 0.000 0.850 254 R HN 0.515 nan 8.270 nan 0.000 0.433 255 Q N -0.570 119.159 119.800 -0.118 0.000 2.084 255 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 255 Q C 2.127 178.091 176.000 -0.061 0.000 0.978 255 Q CA 1.597 57.360 55.803 -0.067 0.000 0.844 255 Q CB -0.124 28.588 28.738 -0.043 0.000 0.898 255 Q HN 0.442 nan 8.270 nan 0.000 0.426 256 A N 0.516 123.293 122.820 -0.070 0.000 1.898 256 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 256 A C 2.380 179.930 177.584 -0.056 0.000 1.181 256 A CA 1.197 53.200 52.037 -0.056 0.000 0.620 256 A CB -0.723 18.244 19.000 -0.054 0.000 0.819 256 A HN 0.195 nan 8.150 nan 0.000 0.442 257 V N 0.461 120.330 119.914 -0.074 0.000 2.287 257 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 257 V C 2.450 178.514 176.094 -0.049 0.000 1.053 257 V CA 2.239 64.500 62.300 -0.065 0.000 1.027 257 V CB -0.730 31.042 31.823 -0.085 0.000 0.646 257 V HN 0.582 nan 8.190 nan 0.000 0.447 258 I N -0.189 120.350 120.570 -0.051 0.000 2.127 258 I HA -0.256 3.914 4.170 -0.001 0.000 0.241 258 I C 2.547 178.648 176.117 -0.027 0.000 1.075 258 I CA 2.067 63.346 61.300 -0.035 0.000 1.334 258 I CB -0.793 37.188 38.000 -0.032 0.000 1.040 258 I HN 0.334 nan 8.210 nan 0.000 0.405 259 T N 0.583 115.120 114.554 -0.028 0.000 2.708 259 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 259 T C 1.887 176.575 174.700 -0.020 0.000 1.037 259 T CA 1.639 63.726 62.100 -0.022 0.000 1.146 259 T CB -0.276 68.579 68.868 -0.022 0.000 0.865 259 T HN 0.312 nan 8.240 nan 0.000 0.435 260 K N 1.230 121.616 120.400 -0.024 0.000 2.059 260 K HA -0.245 4.075 4.320 -0.001 0.000 0.212 260 K C 2.334 178.924 176.600 -0.018 0.000 1.050 260 K CA 2.002 58.277 56.287 -0.021 0.000 0.927 260 K CB -0.178 32.307 32.500 -0.024 0.000 0.714 260 K HN 0.440 nan 8.250 nan 0.000 0.447 261 E N -0.039 120.149 120.200 -0.019 0.000 2.110 261 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 261 E C 2.027 178.620 176.600 -0.012 0.000 0.988 261 E CA 0.775 57.166 56.400 -0.016 0.000 0.804 261 E CB 0.026 29.716 29.700 -0.017 0.000 0.745 261 E HN 0.256 nan 8.360 nan 0.000 0.458 262 L N 1.137 122.353 121.223 -0.013 0.000 2.027 262 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 262 L C 2.155 179.019 176.870 -0.009 0.000 1.074 262 L CA 1.417 56.252 54.840 -0.010 0.000 0.745 262 L CB -0.663 41.390 42.059 -0.010 0.000 0.898 262 L HN 0.248 nan 8.230 nan 0.000 0.433 263 I N -0.595 119.969 120.570 -0.010 0.000 2.208 263 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 263 I C 2.324 178.436 176.117 -0.008 0.000 1.097 263 I CA 1.223 62.518 61.300 -0.009 0.000 1.363 263 I CB -0.347 37.647 38.000 -0.010 0.000 1.051 263 I HN 0.339 nan 8.210 nan 0.000 0.413 264 E N 0.989 121.184 120.200 -0.009 0.000 2.070 264 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 264 E C 2.263 178.859 176.600 -0.006 0.000 1.004 264 E CA 1.514 57.909 56.400 -0.008 0.000 0.805 264 E CB -0.173 29.522 29.700 -0.008 0.000 0.744 264 E HN 0.493 nan 8.360 nan 0.000 0.451 265 I N 0.703 121.269 120.570 -0.006 0.000 2.179 265 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 265 I C 2.191 178.305 176.117 -0.005 0.000 1.088 265 I CA 0.639 61.936 61.300 -0.005 0.000 1.357 265 I CB -0.193 37.804 38.000 -0.005 0.000 1.051 265 I HN 0.138 nan 8.210 nan 0.000 0.409 266 I N 0.561 121.128 120.570 -0.005 0.000 2.208 266 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 266 I C 2.658 178.772 176.117 -0.004 0.000 1.097 266 I CA 1.579 62.876 61.300 -0.004 0.000 1.363 266 I CB -1.240 36.757 38.000 -0.005 0.000 1.051 266 I HN 0.165 nan 8.210 nan 0.000 0.413 267 S N 0.545 116.242 115.700 -0.005 0.000 2.402 267 S HA -0.058 4.411 4.470 -0.001 0.000 0.229 267 S C 2.125 176.722 174.600 -0.004 0.000 1.021 267 S CA 1.059 59.256 58.200 -0.004 0.000 0.974 267 S CB -0.628 62.569 63.200 -0.005 0.000 0.800 267 S HN 0.594 nan 8.310 nan 0.000 0.484 268 G N 1.485 110.282 108.800 -0.004 0.000 2.404 268 G HA2 0.004 3.964 3.960 -0.001 0.000 0.215 268 G HA3 0.004 3.964 3.960 -0.001 0.000 0.215 268 G C 1.568 176.467 174.900 -0.003 0.000 1.174 268 G CA 0.774 45.872 45.100 -0.003 0.000 0.780 268 G HN 0.561 nan 8.290 nan 0.000 0.537 269 A N 1.234 124.052 122.820 -0.003 0.000 1.877 269 A HA 0.282 4.602 4.320 -0.001 0.000 0.216 269 A C 2.797 180.380 177.584 -0.002 0.000 1.186 269 A CA 2.249 54.285 52.037 -0.002 0.000 0.620 269 A CB -0.806 18.192 19.000 -0.002 0.000 0.822 269 A HN 0.787 nan 8.150 nan 0.000 0.443 270 A N -0.382 122.436 122.820 -0.003 0.000 1.972 270 A HA 0.231 4.550 4.320 -0.001 0.000 0.219 270 A C 2.289 179.872 177.584 -0.002 0.000 1.169 270 A CA 1.760 53.795 52.037 -0.002 0.000 0.635 270 A CB -0.724 18.274 19.000 -0.003 0.000 0.810 270 A HN 1.071 nan 8.150 nan 0.000 0.446 271 A N -0.861 121.958 122.820 -0.002 0.000 2.206 271 A HA 0.414 4.734 4.320 -0.001 0.000 0.211 271 A C 1.078 178.661 177.584 -0.002 0.000 1.158 271 A CA -0.045 51.990 52.037 -0.002 0.000 0.761 271 A CB -0.371 18.628 19.000 -0.002 0.000 0.801 271 A HN 0.455 nan 8.150 nan 0.000 0.473 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502