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 2jiz_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXIIGVGD KIRSILXXXX XXXXXXTFKE VGRRPPTFGD ASVIALELXX DATA SEQUENCE XXXXXXXXSI IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LRNYQEYSLA 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 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -1.113 113.440 114.554 -0.002 0.000 2.945 2 T HA 0.658 5.008 4.350 -0.000 0.000 0.286 2 T C 1.093 175.792 174.700 -0.000 0.000 1.025 2 T CA -0.097 61.996 62.100 -0.012 0.000 1.039 2 T CB 1.258 70.124 68.868 -0.004 0.000 1.068 2 T HN 0.358 nan 8.240 nan 0.000 0.497 3 L N 0.154 121.358 121.223 -0.032 0.000 2.127 3 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 3 L C 2.765 179.710 176.870 0.124 0.000 1.089 3 L CA 1.356 56.192 54.840 -0.007 0.000 0.757 3 L CB -0.525 41.469 42.059 -0.108 0.000 0.899 3 L HN 0.698 nan 8.230 nan 0.000 0.434 4 K N 0.246 120.689 120.400 0.072 0.000 2.057 4 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 4 K C 1.679 178.321 176.600 0.070 0.000 1.050 4 K CA 1.336 57.667 56.287 0.073 0.000 0.935 4 K CB -0.115 32.411 32.500 0.043 0.000 0.715 4 K HN 0.226 nan 8.250 nan 0.000 0.439 5 D N 0.434 120.869 120.400 0.057 0.000 2.088 5 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 5 D C 2.012 178.354 176.300 0.071 0.000 0.992 5 D CA 1.741 55.771 54.000 0.051 0.000 0.831 5 D CB -0.380 40.442 40.800 0.038 0.000 0.973 5 D HN 0.234 nan 8.370 nan 0.000 0.447 6 I N 1.186 121.819 120.570 0.106 0.000 2.118 6 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 6 I C 2.506 178.702 176.117 0.132 0.000 1.070 6 I CA 1.391 62.781 61.300 0.150 0.000 1.327 6 I CB -0.705 37.450 38.000 0.259 0.000 1.034 6 I HN -0.019 nan 8.210 nan 0.000 0.405 7 T N 0.099 114.753 114.554 0.167 0.000 2.699 7 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 7 T C 2.067 176.776 174.700 0.016 0.000 1.036 7 T CA 1.556 63.691 62.100 0.058 0.000 1.147 7 T CB -0.295 68.633 68.868 0.099 0.000 0.862 7 T HN 0.313 nan 8.240 nan 0.000 0.446 8 R N 0.377 120.898 120.500 0.034 0.000 2.093 8 R HA 0.080 4.420 4.340 -0.000 0.000 0.224 8 R C 2.692 178.998 176.300 0.011 0.000 1.101 8 R CA 0.762 56.872 56.100 0.017 0.000 0.979 8 R CB 0.001 30.313 30.300 0.021 0.000 0.877 8 R HN 0.301 nan 8.270 nan 0.000 0.441 9 R N 0.269 120.781 120.500 0.020 0.000 2.081 9 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 9 R C 2.370 178.672 176.300 0.004 0.000 1.131 9 R CA 1.287 57.396 56.100 0.015 0.000 0.960 9 R CB -0.388 29.928 30.300 0.025 0.000 0.856 9 R HN 0.238 nan 8.270 nan 0.000 0.436 10 L N 0.776 121.996 121.223 -0.004 0.000 2.083 10 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 10 L C 2.537 179.386 176.870 -0.034 0.000 1.083 10 L CA 1.442 56.265 54.840 -0.029 0.000 0.752 10 L CB -0.297 41.719 42.059 -0.071 0.000 0.899 10 L HN 0.147 nan 8.230 nan 0.000 0.433 11 K N -0.393 119.989 120.400 -0.031 0.000 2.032 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 11 K C 2.416 179.006 176.600 -0.018 0.000 1.048 11 K CA 1.930 58.201 56.287 -0.027 0.000 0.927 11 K CB -0.137 32.351 32.500 -0.020 0.000 0.712 11 K HN 0.386 nan 8.250 nan 0.000 0.441 12 S N 0.777 116.471 115.700 -0.010 0.000 2.357 12 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 12 S C 2.030 176.626 174.600 -0.007 0.000 1.031 12 S CA 0.932 59.128 58.200 -0.006 0.000 0.982 12 S CB -0.496 62.703 63.200 -0.002 0.000 0.853 12 S HN 0.253 nan 8.310 nan 0.000 0.458 13 I N 1.801 122.367 120.570 -0.007 0.000 2.361 13 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 13 I C 2.646 178.757 176.117 -0.010 0.000 1.133 13 I CA 1.307 62.603 61.300 -0.006 0.000 1.413 13 I CB -0.293 37.705 38.000 -0.004 0.000 1.073 13 I HN 0.323 nan 8.210 nan 0.000 0.424 14 K N 0.444 120.834 120.400 -0.016 0.000 2.148 14 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 14 K C 1.849 178.441 176.600 -0.014 0.000 1.050 14 K CA 0.979 57.255 56.287 -0.019 0.000 0.942 14 K CB -0.162 32.321 32.500 -0.028 0.000 0.724 14 K HN 0.329 nan 8.250 nan 0.000 0.446 15 N N 1.238 119.931 118.700 -0.012 0.000 2.106 15 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 15 N C 1.911 177.418 175.510 -0.005 0.000 1.029 15 N CA 1.052 54.097 53.050 -0.008 0.000 0.848 15 N CB -0.150 38.333 38.487 -0.007 0.000 1.007 15 N HN 0.124 nan 8.380 nan 0.000 0.423 16 I N 1.480 122.048 120.570 -0.004 0.000 2.208 16 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 16 I C 2.699 178.815 176.117 -0.001 0.000 1.097 16 I CA 1.109 62.408 61.300 -0.001 0.000 1.363 16 I CB -0.249 37.750 38.000 -0.000 0.000 1.051 16 I HN 0.171 nan 8.210 nan 0.000 0.413 17 Q N 1.566 121.364 119.800 -0.003 0.000 2.061 17 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 17 Q C 2.134 178.133 176.000 -0.002 0.000 0.984 17 Q CA 1.904 57.706 55.803 -0.003 0.000 0.846 17 Q CB -0.040 28.695 28.738 -0.005 0.000 0.902 17 Q HN 0.520 nan 8.270 nan 0.000 0.421 18 K N -0.198 120.200 120.400 -0.003 0.000 2.057 18 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 18 K C 2.314 178.914 176.600 -0.000 0.000 1.050 18 K CA 1.239 57.525 56.287 -0.002 0.000 0.935 18 K CB -0.125 32.372 32.500 -0.004 0.000 0.715 18 K HN 0.220 nan 8.250 nan 0.000 0.439 19 I N 1.508 122.078 120.570 -0.000 0.000 2.179 19 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 19 I C 2.626 178.745 176.117 0.004 0.000 1.088 19 I CA 1.635 62.936 61.300 0.002 0.000 1.357 19 I CB -0.847 37.154 38.000 0.002 0.000 1.051 19 I HN 0.314 nan 8.210 nan 0.000 0.409 20 T N -1.177 113.379 114.554 0.003 0.000 2.833 20 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 20 T C 1.853 176.556 174.700 0.005 0.000 1.054 20 T CA 1.260 63.363 62.100 0.005 0.000 1.135 20 T CB -0.295 68.576 68.868 0.005 0.000 0.869 20 T HN 0.267 nan 8.240 nan 0.000 0.466 21 K N 0.712 121.114 120.400 0.004 0.000 2.057 21 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 21 K C 2.723 179.327 176.600 0.006 0.000 1.050 21 K CA 1.210 57.499 56.287 0.004 0.000 0.935 21 K CB -0.357 32.144 32.500 0.003 0.000 0.715 21 K HN 0.342 nan 8.250 nan 0.000 0.439 22 S N 0.115 115.819 115.700 0.006 0.000 2.371 22 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 22 S C 1.907 176.513 174.600 0.009 0.000 1.029 22 S CA 0.999 59.203 58.200 0.007 0.000 0.978 22 S CB -0.092 63.111 63.200 0.005 0.000 0.833 22 S HN 0.270 nan 8.310 nan 0.000 0.466 23 M N 1.045 120.650 119.600 0.009 0.000 2.159 23 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 23 M C 2.348 178.656 176.300 0.012 0.000 1.063 23 M CA 1.497 56.803 55.300 0.010 0.000 1.110 23 M CB -0.394 32.212 32.600 0.010 0.000 1.374 23 M HN 0.281 nan 8.290 nan 0.000 0.411 24 K N 0.469 120.876 120.400 0.010 0.000 2.063 24 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 24 K C 1.882 178.492 176.600 0.018 0.000 1.048 24 K CA 1.380 57.673 56.287 0.010 0.000 0.928 24 K CB 0.090 32.595 32.500 0.007 0.000 0.713 24 K HN 0.284 nan 8.250 nan 0.000 0.442 25 M N 0.217 119.828 119.600 0.018 0.000 2.334 25 M HA -0.081 4.399 4.480 -0.000 0.000 0.266 25 M C 2.230 178.546 176.300 0.027 0.000 1.082 25 M CA 0.734 56.048 55.300 0.024 0.000 1.141 25 M CB -0.277 32.334 32.600 0.018 0.000 1.380 25 M HN -0.015 nan 8.290 nan 0.000 0.440 26 V N 0.993 120.920 119.914 0.021 0.000 2.295 26 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 26 V C 2.762 178.873 176.094 0.029 0.000 1.049 26 V CA 2.005 64.317 62.300 0.020 0.000 1.024 26 V CB -1.280 30.551 31.823 0.014 0.000 0.648 26 V HN 0.476 nan 8.190 nan 0.000 0.447 27 A N -0.115 122.723 122.820 0.031 0.000 1.933 27 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 27 A C 2.411 180.045 177.584 0.083 0.000 1.175 27 A CA 1.996 54.059 52.037 0.042 0.000 0.628 27 A CB -0.723 18.291 19.000 0.025 0.000 0.814 27 A HN 0.578 nan 8.150 nan 0.000 0.444 28 A N -0.113 122.755 122.820 0.080 0.000 1.902 28 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 28 A C 2.486 180.153 177.584 0.139 0.000 1.181 28 A CA 2.087 54.205 52.037 0.136 0.000 0.623 28 A CB -0.933 18.122 19.000 0.090 0.000 0.818 28 A HN 1.018 nan 8.150 nan 0.000 0.443 29 A N -0.230 122.631 122.820 0.070 0.000 1.898 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 29 A C 2.121 179.711 177.584 0.011 0.000 1.181 29 A CA 1.695 53.750 52.037 0.031 0.000 0.620 29 A CB -0.390 18.620 19.000 0.016 0.000 0.819 29 A HN 0.530 nan 8.150 nan 0.000 0.442 30 K N -1.565 118.852 120.400 0.027 0.000 2.057 30 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 30 K C 2.000 178.599 176.600 -0.002 0.000 1.050 30 K CA 1.621 57.911 56.287 0.005 0.000 0.935 30 K CB -0.405 32.103 32.500 0.013 0.000 0.715 30 K HN 0.635 nan 8.250 nan 0.000 0.439 31 Y N 1.664 121.927 120.300 -0.062 0.000 2.181 31 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 31 Y C 2.163 178.000 175.900 -0.104 0.000 1.146 31 Y CA 1.287 59.333 58.100 -0.090 0.000 1.164 31 Y CB -0.520 37.908 38.460 -0.053 0.000 0.982 31 Y HN 0.020 nan 8.280 nan 0.000 0.515 32 A N 1.163 123.749 122.820 -0.391 0.000 1.877 32 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 32 A C 2.257 179.640 177.584 -0.335 0.000 1.186 32 A CA 1.741 53.511 52.037 -0.444 0.000 0.620 32 A CB -0.535 18.368 19.000 -0.162 0.000 0.822 32 A HN 0.436 nan 8.150 nan 0.000 0.443 33 R N -0.399 119.975 120.500 -0.209 0.000 2.148 33 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 33 R C 2.235 178.424 176.300 -0.186 0.000 1.103 33 R CA 1.258 57.263 56.100 -0.157 0.000 0.983 33 R CB -1.004 29.238 30.300 -0.097 0.000 0.874 33 R HN 0.545 nan 8.270 nan 0.000 0.451 34 A N 0.777 123.456 122.820 -0.235 0.000 1.970 34 A HA -0.075 4.244 4.320 -0.000 0.000 0.216 34 A C 2.062 179.453 177.584 -0.321 0.000 1.170 34 A CA 0.759 52.653 52.037 -0.239 0.000 0.645 34 A CB -0.113 18.767 19.000 -0.199 0.000 0.816 34 A HN 0.119 nan 8.150 nan 0.000 0.447 35 E N 0.334 120.252 120.200 -0.471 0.000 2.112 35 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 35 E C 1.994 178.432 176.600 -0.271 0.000 0.979 35 E CA 0.568 56.680 56.400 -0.479 0.000 0.814 35 E CB -0.098 29.189 29.700 -0.688 0.000 0.762 35 E HN 0.583 nan 8.360 nan 0.000 0.460 36 R N 0.122 120.482 120.500 -0.233 0.000 2.280 36 R HA -0.034 4.306 4.340 -0.000 0.000 0.207 36 R C 1.841 178.079 176.300 -0.104 0.000 1.043 36 R CA 0.791 56.808 56.100 -0.139 0.000 1.006 36 R CB 0.091 30.317 30.300 -0.123 0.000 0.885 36 R HN 0.113 nan 8.270 nan 0.000 0.467 37 E N -0.351 119.774 120.200 -0.125 0.000 2.473 37 E HA 0.005 4.355 4.350 -0.000 0.000 0.204 37 E C 1.157 177.707 176.600 -0.083 0.000 0.994 37 E CA -0.094 56.251 56.400 -0.091 0.000 0.945 37 E CB 0.421 30.062 29.700 -0.098 0.000 0.990 37 E HN 0.066 nan 8.360 nan 0.000 0.493 38 L N 0.831 121.990 121.223 -0.108 0.000 2.341 38 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 38 L C 1.682 178.556 176.870 0.007 0.000 1.115 38 L CA 1.282 56.075 54.840 -0.079 0.000 0.820 38 L CB 0.048 42.029 42.059 -0.131 0.000 0.944 38 L HN -0.101 nan 8.230 nan 0.000 0.452 39 K N 0.274 120.676 120.400 0.003 0.000 2.002 39 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 39 K C -1.026 175.612 176.600 0.063 0.000 1.048 39 K CA 1.572 57.883 56.287 0.040 0.000 0.930 39 K CB -1.179 31.334 32.500 0.021 0.000 0.714 39 K HN 0.320 nan 8.250 nan 0.000 0.438 40 P HA 0.130 nan 4.420 nan 0.000 0.243 40 P C -0.695 176.665 177.300 0.101 0.000 1.668 40 P CA 0.309 63.447 63.100 0.063 0.000 0.898 40 P CB 0.559 32.274 31.700 0.024 0.000 1.637 41 A N -0.719 122.191 122.820 0.150 0.000 2.150 41 A HA 0.170 4.490 4.320 -0.000 0.000 0.191 41 A C 2.040 179.835 177.584 0.352 0.000 1.591 41 A CA 0.006 52.190 52.037 0.245 0.000 1.142 41 A CB 0.092 19.159 19.000 0.111 0.000 1.326 41 A HN -0.034 nan 8.150 nan 0.000 0.470 42 R N -0.424 120.246 120.500 0.284 0.000 2.062 42 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 42 R C 1.970 178.355 176.300 0.141 0.000 1.128 42 R CA 1.425 57.720 56.100 0.324 0.000 0.960 42 R CB -0.344 30.128 30.300 0.286 0.000 0.855 42 R HN 0.319 nan 8.270 nan 0.000 0.432 43 V N 0.355 120.350 119.914 0.135 0.000 2.490 43 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 43 V C 1.695 177.839 176.094 0.084 0.000 1.061 43 V CA 1.621 63.972 62.300 0.084 0.000 1.064 43 V CB -0.395 31.479 31.823 0.085 0.000 0.670 43 V HN 0.342 nan 8.190 nan 0.000 0.461 44 Y N 1.345 121.664 120.300 0.032 0.000 2.352 44 Y HA 0.050 4.599 4.550 -0.000 0.000 0.292 44 Y C 2.200 178.092 175.900 -0.014 0.000 1.136 44 Y CA 1.591 59.713 58.100 0.035 0.000 1.227 44 Y CB -0.477 38.044 38.460 0.101 0.000 0.991 44 Y HN 0.291 nan 8.280 nan 0.000 0.545 45 G N -1.021 107.778 108.800 -0.001 0.000 2.534 45 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 45 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 45 G C 1.518 176.169 174.900 -0.416 0.000 1.128 45 G CA 0.996 45.846 45.100 -0.417 0.000 0.784 45 G HN 0.345 nan 8.290 nan 0.000 0.542 46 V N 0.870 120.632 119.914 -0.253 0.000 2.358 46 V HA 0.125 4.244 4.120 -0.000 0.000 0.246 46 V C 1.990 177.996 176.094 -0.147 0.000 1.047 46 V CA 1.399 63.599 62.300 -0.168 0.000 1.035 46 V CB -0.797 30.971 31.823 -0.093 0.000 0.658 46 V HN 0.391 nan 8.190 nan 0.000 0.452 68 I N 4.813 125.409 120.570 0.043 0.000 2.330 68 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 68 I C -0.267 175.886 176.117 0.059 0.000 1.001 68 I CA -0.190 61.140 61.300 0.049 0.000 1.193 68 I CB 1.299 39.324 38.000 0.043 0.000 1.345 68 I HN 0.397 nan 8.210 nan 0.000 0.461 69 I N 5.401 126.011 120.570 0.067 0.000 2.362 69 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 69 I C 0.589 176.757 176.117 0.084 0.000 0.994 69 I CA -0.412 60.933 61.300 0.076 0.000 1.158 69 I CB 2.018 40.058 38.000 0.067 0.000 1.315 69 I HN 0.588 nan 8.210 nan 0.000 0.451 70 G N 5.773 114.624 108.800 0.085 0.000 2.417 70 G HA2 0.598 4.558 3.960 -0.000 0.000 0.320 70 G HA3 0.598 4.558 3.960 -0.000 0.000 0.320 70 G C -0.901 174.051 174.900 0.087 0.000 1.204 70 G CA -0.339 44.813 45.100 0.087 0.000 0.923 70 G HN 0.340 nan 8.290 nan 0.000 0.466 71 V N 2.354 122.323 119.914 0.091 0.000 2.350 71 V HA 0.625 4.745 4.120 -0.000 0.000 0.285 71 V C 0.414 176.545 176.094 0.062 0.000 1.014 71 V CA 0.061 62.402 62.300 0.068 0.000 0.831 71 V CB 0.451 32.307 31.823 0.056 0.000 1.000 71 V HN 1.050 nan 8.190 nan 0.000 0.433 72 S N 3.789 119.528 115.700 0.065 0.000 3.865 72 S HA 0.749 5.219 4.470 -0.000 0.000 0.182 72 S C 0.276 174.922 174.600 0.077 0.000 1.141 72 S CA 0.417 58.647 58.200 0.051 0.000 1.257 72 S CB 1.469 64.747 63.200 0.131 0.000 1.779 72 S HN 1.440 nan 8.310 nan 0.000 0.816 73 S N -0.020 115.804 115.700 0.207 0.000 2.694 73 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 73 S C -1.201 173.483 174.600 0.139 0.000 1.180 73 S CA -0.132 58.167 58.200 0.165 0.000 0.864 73 S CB 0.426 63.709 63.200 0.139 0.000 1.198 73 S HN 0.339 nan 8.310 nan 0.000 0.499 74 D N 0.237 120.678 120.400 0.067 0.000 2.301 74 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 74 D C 0.617 176.885 176.300 -0.052 0.000 0.979 74 D CA 0.550 54.545 54.000 -0.009 0.000 0.874 74 D CB -0.028 40.775 40.800 0.005 0.000 0.968 74 D HN 0.403 nan 8.370 nan 0.000 0.510 75 R N 0.609 121.128 120.500 0.031 0.000 2.265 75 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 75 R C 0.568 176.948 176.300 0.133 0.000 1.006 75 R CA -0.364 55.761 56.100 0.042 0.000 0.880 75 R CB 1.119 31.452 30.300 0.056 0.000 1.077 75 R HN 0.023 nan 8.270 nan 0.000 0.454 76 G N 1.922 110.750 108.800 0.048 0.000 2.582 76 G HA2 0.236 4.196 3.960 -0.000 0.000 0.232 76 G HA3 0.236 4.196 3.960 -0.000 0.000 0.232 76 G C 0.103 175.072 174.900 0.115 0.000 1.458 76 G CA -0.611 44.559 45.100 0.117 0.000 1.062 76 G HN 0.739 nan 8.290 nan 0.000 0.566 77 L N -1.766 119.510 121.223 0.088 0.000 3.865 77 L HA -0.213 4.127 4.340 -0.000 0.000 0.408 77 L C 0.841 177.744 176.870 0.054 0.000 1.209 77 L CA 0.278 55.154 54.840 0.059 0.000 0.940 77 L CB -2.100 39.981 42.059 0.038 0.000 1.971 77 L HN 0.676 nan 8.230 nan 0.000 0.899 78 C N -2.491 116.849 119.300 0.068 0.000 2.660 78 C HA 0.718 5.178 4.460 -0.000 0.000 0.265 78 C C 1.674 176.676 174.990 0.019 0.000 1.573 78 C CA -0.376 58.652 59.018 0.016 0.000 1.751 78 C CB -0.600 27.116 27.740 -0.040 0.000 3.033 78 C HN 1.090 nan 8.230 nan 0.000 0.511 79 G N 1.810 110.644 108.800 0.056 0.000 2.583 79 G HA2 0.041 4.001 3.960 -0.000 0.000 0.292 79 G HA3 0.041 4.001 3.960 -0.000 0.000 0.292 79 G C 0.809 175.763 174.900 0.091 0.000 1.203 79 G CA 0.463 45.609 45.100 0.076 0.000 0.987 79 G HN 1.875 nan 8.290 nan 0.000 0.554 80 A N -0.362 122.537 122.820 0.131 0.000 2.462 80 A HA 0.603 4.923 4.320 -0.000 0.000 0.261 80 A C 2.090 179.757 177.584 0.139 0.000 1.323 80 A CA 0.764 52.880 52.037 0.131 0.000 0.913 80 A CB -0.302 18.763 19.000 0.108 0.000 1.028 80 A HN 0.614 nan 8.150 nan 0.000 0.511 81 I N 0.297 120.862 120.570 -0.009 0.000 2.118 81 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 81 I C 2.270 178.253 176.117 -0.223 0.000 1.070 81 I CA 1.718 62.856 61.300 -0.270 0.000 1.327 81 I CB -1.137 36.526 38.000 -0.562 0.000 1.034 81 I HN 0.532 nan 8.210 nan 0.000 0.405 82 H N 0.231 119.308 119.070 0.011 0.000 2.363 82 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 82 H C 2.480 177.826 175.328 0.030 0.000 1.074 82 H CA 1.753 57.810 56.048 0.015 0.000 1.354 82 H CB -0.418 29.351 29.762 0.011 0.000 1.397 82 H HN 0.378 nan 8.280 nan 0.000 0.516 83 S N 0.322 116.113 115.700 0.151 0.000 2.402 83 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 83 S C 2.418 177.062 174.600 0.074 0.000 1.021 83 S CA 1.193 59.451 58.200 0.097 0.000 0.974 83 S CB -0.404 62.844 63.200 0.080 0.000 0.800 83 S HN 0.239 nan 8.310 nan 0.000 0.484 84 S N 1.215 116.964 115.700 0.082 0.000 2.359 84 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 84 S C 2.030 176.662 174.600 0.053 0.000 1.039 84 S CA 1.926 60.173 58.200 0.079 0.000 1.042 84 S CB -0.806 62.489 63.200 0.158 0.000 0.915 84 S HN 0.831 nan 8.310 nan 0.000 0.439 85 V N -0.178 119.767 119.914 0.051 0.000 2.719 85 V HA 0.259 4.379 4.120 -0.000 0.000 0.252 85 V C 2.320 178.442 176.094 0.046 0.000 1.065 85 V CA 1.340 63.665 62.300 0.041 0.000 1.086 85 V CB -1.324 30.526 31.823 0.045 0.000 0.700 85 V HN 0.454 nan 8.190 nan 0.000 0.467 86 A N 0.428 123.281 122.820 0.056 0.000 2.015 86 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 86 A C 2.229 179.835 177.584 0.036 0.000 1.163 86 A CA 1.929 53.996 52.037 0.050 0.000 0.646 86 A CB -0.506 18.528 19.000 0.057 0.000 0.806 86 A HN 0.553 nan 8.150 nan 0.000 0.448 87 K N -0.587 119.832 120.400 0.033 0.000 2.062 87 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 87 K C 2.136 178.746 176.600 0.017 0.000 1.051 87 K CA 1.580 57.880 56.287 0.022 0.000 0.941 87 K CB -0.166 32.345 32.500 0.018 0.000 0.719 87 K HN 0.430 nan 8.250 nan 0.000 0.440 88 Q N -0.551 119.258 119.800 0.016 0.000 2.369 88 Q HA 0.036 4.375 4.340 -0.000 0.000 0.206 88 Q C 1.727 177.739 176.000 0.020 0.000 0.963 88 Q CA 0.945 56.756 55.803 0.012 0.000 0.894 88 Q CB 0.069 28.809 28.738 0.004 0.000 0.965 88 Q HN 0.255 nan 8.270 nan 0.000 0.475 89 M N -0.642 118.973 119.600 0.026 0.000 2.077 89 M HA -0.029 4.451 4.480 -0.000 0.000 0.261 89 M C 0.457 176.773 176.300 0.026 0.000 1.070 89 M CA 1.471 56.790 55.300 0.031 0.000 1.125 89 M CB 0.262 32.883 32.600 0.036 0.000 1.339 89 M HN -0.163 nan 8.290 nan 0.000 0.409 106 I N 6.182 126.789 120.570 0.063 0.000 2.582 106 I HA 0.687 4.857 4.170 -0.000 0.000 0.292 106 I C 0.210 176.395 176.117 0.113 0.000 1.066 106 I CA -0.668 60.687 61.300 0.092 0.000 1.053 106 I CB 2.242 40.321 38.000 0.131 0.000 1.241 106 I HN 0.551 nan 8.210 nan 0.000 0.421 107 G N 4.276 113.157 108.800 0.134 0.000 2.557 107 G HA2 0.528 4.488 3.960 -0.000 0.000 0.310 107 G HA3 0.528 4.488 3.960 -0.000 0.000 0.310 107 G C -1.462 173.585 174.900 0.246 0.000 1.328 107 G CA -0.480 44.707 45.100 0.144 0.000 0.945 107 G HN 0.388 nan 8.290 nan 0.000 0.494 108 V N 3.126 123.157 119.914 0.196 0.000 2.328 108 V HA 0.857 4.977 4.120 -0.000 0.000 0.278 108 V C 0.339 176.500 176.094 0.111 0.000 1.021 108 V CA 0.852 63.255 62.300 0.172 0.000 0.838 108 V CB 0.386 32.181 31.823 -0.047 0.000 0.999 108 V HN 2.001 nan 8.190 nan 0.000 0.447 109 G N 4.643 113.521 108.800 0.130 0.000 3.326 109 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.681 109 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.681 109 G C -0.227 174.718 174.900 0.075 0.000 1.255 109 G CA -0.051 45.108 45.100 0.097 0.000 0.976 109 G HN 0.881 nan 8.290 nan 0.000 0.563 110 D N 0.523 120.947 120.400 0.041 0.000 2.264 110 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 110 D C 2.176 178.457 176.300 -0.032 0.000 0.966 110 D CA 1.140 55.145 54.000 0.007 0.000 0.864 110 D CB 0.213 41.010 40.800 -0.005 0.000 0.933 110 D HN 0.390 nan 8.370 nan 0.000 0.499 111 K N -0.216 120.139 120.400 -0.076 0.000 2.365 111 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 111 K C 1.477 178.049 176.600 -0.047 0.000 1.045 111 K CA 0.417 56.607 56.287 -0.161 0.000 0.962 111 K CB 0.086 32.264 32.500 -0.537 0.000 0.759 111 K HN 0.155 nan 8.250 nan 0.000 0.469 112 I N 0.805 121.387 120.570 0.021 0.000 2.333 112 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 112 I C 2.143 178.276 176.117 0.026 0.000 1.106 112 I CA 1.221 62.549 61.300 0.047 0.000 1.411 112 I CB -0.997 37.048 38.000 0.075 0.000 1.082 112 I HN 0.242 nan 8.210 nan 0.000 0.420 113 R N 1.744 122.254 120.500 0.016 0.000 2.092 113 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 113 R C 2.307 178.604 176.300 -0.006 0.000 1.119 113 R CA 1.933 58.036 56.100 0.004 0.000 0.970 113 R CB -0.776 29.521 30.300 -0.004 0.000 0.864 113 R HN 0.376 nan 8.270 nan 0.000 0.440 114 S N 0.207 115.898 115.700 -0.015 0.000 2.377 114 S HA -0.036 4.433 4.470 -0.000 0.000 0.223 114 S C 1.942 176.533 174.600 -0.015 0.000 1.030 114 S CA 0.660 58.847 58.200 -0.021 0.000 0.970 114 S CB -0.210 62.968 63.200 -0.037 0.000 0.830 114 S HN 0.234 nan 8.310 nan 0.000 0.473 115 I N 1.146 121.709 120.570 -0.011 0.000 2.315 115 I HA 0.150 4.320 4.170 -0.000 0.000 0.248 115 I C 0.922 177.044 176.117 0.008 0.000 1.117 115 I CA 0.687 61.987 61.300 0.001 0.000 1.404 115 I CB -0.465 37.543 38.000 0.013 0.000 1.071 115 I HN 0.252 nan 8.210 nan 0.000 0.419 128 F N 2.061 122.008 119.950 -0.005 0.000 2.547 128 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 128 F C 0.261 176.056 175.800 -0.007 0.000 1.121 128 F CA -0.876 57.120 58.000 -0.008 0.000 0.911 128 F CB 2.126 41.120 39.000 -0.010 0.000 1.179 128 F HN 0.219 nan 8.300 nan 0.000 0.443 129 K N 0.728 121.220 120.400 0.153 0.000 2.280 129 K HA 0.418 4.738 4.320 -0.000 0.000 0.234 129 K C -0.260 176.390 176.600 0.083 0.000 1.028 129 K CA -0.628 55.710 56.287 0.085 0.000 0.882 129 K CB 1.424 33.946 32.500 0.035 0.000 1.194 129 K HN 0.583 nan 8.250 nan 0.000 0.458 130 E N -0.050 120.180 120.200 0.049 0.000 2.476 130 E HA -0.167 4.183 4.350 -0.000 0.000 0.251 130 E C -1.319 175.301 176.600 0.033 0.000 1.130 130 E CA 0.487 56.908 56.400 0.035 0.000 0.736 130 E CB -1.113 28.605 29.700 0.031 0.000 1.298 130 E HN 0.246 nan 8.360 nan 0.000 0.400 131 V N -0.915 119.020 119.914 0.036 0.000 2.398 131 V HA 0.786 4.905 4.120 -0.000 0.000 0.286 131 V C 1.156 177.258 176.094 0.015 0.000 1.026 131 V CA 1.157 63.467 62.300 0.017 0.000 0.868 131 V CB 1.160 32.990 31.823 0.012 0.000 0.982 131 V HN 0.658 nan 8.190 nan 0.000 0.443 132 G N 6.556 115.355 108.800 -0.002 0.000 2.799 132 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.200 132 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.200 132 G C 1.047 175.945 174.900 -0.004 0.000 1.206 132 G CA 0.252 45.351 45.100 -0.002 0.000 0.827 132 G HN 0.650 nan 8.290 nan 0.000 0.511 133 R N 0.516 121.018 120.500 0.003 0.000 2.091 133 R HA 0.022 4.362 4.340 -0.000 0.000 0.238 133 R C 0.792 177.089 176.300 -0.004 0.000 1.136 133 R CA 1.109 57.211 56.100 0.002 0.000 0.959 133 R CB -0.229 30.074 30.300 0.005 0.000 0.856 133 R HN 0.328 nan 8.270 nan 0.000 0.437 134 R N 0.584 121.080 120.500 -0.008 0.000 2.637 134 R HA 0.382 4.722 4.340 -0.000 0.000 0.291 134 R C -2.371 173.916 176.300 -0.021 0.000 0.963 134 R CA -2.628 53.465 56.100 -0.012 0.000 0.901 134 R CB 0.658 30.954 30.300 -0.007 0.000 1.160 134 R HN -0.073 nan 8.270 nan 0.000 0.457 135 P HA 0.079 nan 4.420 nan 0.000 0.265 135 P C -2.237 175.042 177.300 -0.035 0.000 1.193 135 P CA -0.736 62.339 63.100 -0.042 0.000 0.765 135 P CB -0.044 31.631 31.700 -0.042 0.000 0.823 136 P HA 0.091 nan 4.420 nan 0.000 0.276 136 P C -0.435 176.879 177.300 0.023 0.000 1.230 136 P CA -0.019 63.053 63.100 -0.047 0.000 0.776 136 P CB 0.607 32.242 31.700 -0.109 0.000 0.888 137 T N -0.938 113.662 114.554 0.077 0.000 2.938 137 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 137 T C 0.790 175.654 174.700 0.275 0.000 1.028 137 T CA -0.588 61.624 62.100 0.187 0.000 1.005 137 T CB 0.626 69.552 68.868 0.096 0.000 1.157 137 T HN 0.152 nan 8.240 nan 0.000 0.550 138 F N 1.303 121.272 119.950 0.033 0.000 2.216 138 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 138 F C 2.420 178.167 175.800 -0.088 0.000 1.085 138 F CA 1.948 59.838 58.000 -0.183 0.000 1.326 138 F CB -0.835 37.870 39.000 -0.493 0.000 1.027 138 F HN 0.788 nan 8.300 nan 0.000 0.497 139 G N -0.378 108.455 108.800 0.055 0.000 2.442 139 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 139 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 139 G C 1.466 176.323 174.900 -0.071 0.000 1.141 139 G CA 1.137 46.233 45.100 -0.007 0.000 0.763 139 G HN 0.301 nan 8.290 nan 0.000 0.554 140 D N 0.850 121.212 120.400 -0.064 0.000 2.117 140 D HA -0.012 4.628 4.640 -0.000 0.000 0.198 140 D C 2.842 179.022 176.300 -0.200 0.000 0.982 140 D CA 1.122 55.058 54.000 -0.106 0.000 0.828 140 D CB -0.250 40.503 40.800 -0.078 0.000 0.967 140 D HN 0.313 nan 8.370 nan 0.000 0.464 141 A N 0.567 123.247 122.820 -0.233 0.000 1.969 141 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 141 A C 2.451 179.800 177.584 -0.392 0.000 1.169 141 A CA 1.429 53.265 52.037 -0.334 0.000 0.635 141 A CB -0.300 18.468 19.000 -0.386 0.000 0.810 141 A HN 0.105 nan 8.150 nan 0.000 0.445 142 S N -0.487 114.969 115.700 -0.407 0.000 2.371 142 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 142 S C 1.844 176.353 174.600 -0.152 0.000 1.029 142 S CA 1.237 59.264 58.200 -0.289 0.000 0.978 142 S CB -0.327 62.742 63.200 -0.217 0.000 0.833 142 S HN 0.334 nan 8.310 nan 0.000 0.466 143 V N 2.070 121.910 119.914 -0.123 0.000 2.490 143 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 143 V C 1.939 178.016 176.094 -0.028 0.000 1.061 143 V CA 1.441 63.715 62.300 -0.044 0.000 1.064 143 V CB -0.676 31.139 31.823 -0.013 0.000 0.670 143 V HN 0.445 nan 8.190 nan 0.000 0.461 144 I N 0.294 120.749 120.570 -0.191 0.000 2.233 144 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 144 I C 2.644 178.727 176.117 -0.058 0.000 1.093 144 I CA 1.331 62.467 61.300 -0.274 0.000 1.380 144 I CB -0.588 37.031 38.000 -0.636 0.000 1.067 144 I HN 0.247 nan 8.210 nan 0.000 0.413 145 A N 0.630 123.385 122.820 -0.109 0.000 1.972 145 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 145 A C 2.347 179.924 177.584 -0.012 0.000 1.169 145 A CA 1.307 53.306 52.037 -0.065 0.000 0.635 145 A CB -0.805 18.126 19.000 -0.116 0.000 0.810 145 A HN 0.447 nan 8.150 nan 0.000 0.446 146 L N -0.889 120.331 121.223 -0.005 0.000 2.083 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 146 L C 2.406 179.305 176.870 0.049 0.000 1.083 146 L CA 2.019 56.872 54.840 0.022 0.000 0.752 146 L CB -0.133 41.938 42.059 0.020 0.000 0.899 146 L HN 0.444 nan 8.230 nan 0.000 0.433 147 E N -0.391 119.864 120.200 0.091 0.000 2.208 147 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 147 E C 0.622 177.272 176.600 0.084 0.000 0.988 147 E CA 0.460 56.925 56.400 0.109 0.000 0.828 147 E CB 0.111 29.940 29.700 0.216 0.000 0.763 147 E HN 0.299 nan 8.360 nan 0.000 0.478 160 I N 2.351 122.995 120.570 0.123 0.000 2.362 160 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 160 I C -1.643 174.620 176.117 0.242 0.000 0.994 160 I CA -1.382 60.014 61.300 0.159 0.000 1.158 160 I CB 0.785 38.869 38.000 0.140 0.000 1.315 160 I HN 0.715 nan 8.210 nan 0.000 0.451 161 I N 9.160 129.846 120.570 0.193 0.000 2.339 161 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 161 I C -0.545 175.699 176.117 0.211 0.000 0.994 161 I CA -0.244 61.142 61.300 0.144 0.000 1.191 161 I CB 1.021 39.058 38.000 0.062 0.000 1.343 161 I HN 0.433 nan 8.210 nan 0.000 0.458 162 F N 3.581 123.531 119.950 -0.000 0.000 2.685 162 F HA 0.613 5.140 4.527 -0.000 0.000 0.315 162 F C -1.062 174.727 175.800 -0.019 0.000 1.126 162 F CA -1.145 56.836 58.000 -0.032 0.000 0.950 162 F CB 1.278 40.237 39.000 -0.068 0.000 1.360 162 F HN 0.151 nan 8.300 nan 0.000 0.469 163 N N 2.084 120.805 118.700 0.036 0.000 2.426 163 N HA 0.237 4.977 4.740 -0.000 0.000 0.257 163 N C -1.106 174.451 175.510 0.078 0.000 1.002 163 N CA -0.469 52.567 53.050 -0.024 0.000 0.942 163 N CB 1.799 40.228 38.487 -0.096 0.000 1.112 163 N HN 0.616 nan 8.380 nan 0.000 0.499 164 R N 2.650 123.143 120.500 -0.013 0.000 2.234 164 R HA 0.147 4.487 4.340 -0.000 0.000 0.324 164 R C -0.507 175.908 176.300 0.192 0.000 1.054 164 R CA -0.500 55.674 56.100 0.123 0.000 0.912 164 R CB 0.285 30.613 30.300 0.047 0.000 1.030 164 R HN 0.373 nan 8.270 nan 0.000 0.455 165 F N 4.827 124.829 119.950 0.087 0.000 2.504 165 F HA 0.122 4.648 4.527 -0.000 0.000 0.369 165 F C 0.646 176.504 175.800 0.097 0.000 1.082 165 F CA 0.343 58.403 58.000 0.100 0.000 1.216 165 F CB 0.706 39.757 39.000 0.084 0.000 1.108 165 F HN 0.593 nan 8.300 nan 0.000 0.554 166 R N 2.278 122.414 120.500 -0.607 0.000 2.119 166 R HA 0.211 4.551 4.340 -0.000 0.000 0.202 166 R C -0.077 175.678 176.300 -0.909 0.000 1.114 166 R CA 0.818 56.604 56.100 -0.524 0.000 1.089 166 R CB 0.177 30.316 30.300 -0.269 0.000 1.000 166 R HN 0.719 nan 8.270 nan 0.000 0.487 167 S N -1.106 113.956 115.700 -1.063 0.000 2.688 167 S HA 0.134 4.604 4.470 -0.000 0.000 0.275 167 S C 1.050 175.401 174.600 -0.414 0.000 1.175 167 S CA -0.421 57.371 58.200 -0.680 0.000 0.818 167 S CB 1.098 64.146 63.200 -0.254 0.000 1.157 167 S HN -0.058 nan 8.310 nan 0.000 0.482 168 V N -0.458 119.429 119.914 -0.046 0.000 2.469 168 V HA -0.089 4.031 4.120 -0.000 0.000 0.251 168 V C 1.923 177.981 176.094 -0.059 0.000 1.064 168 V CA 1.883 64.148 62.300 -0.059 0.000 1.066 168 V CB -1.469 30.281 31.823 -0.121 0.000 0.667 168 V HN 0.766 nan 8.190 nan 0.000 0.461 169 I N -0.166 120.359 120.570 -0.074 0.000 2.852 169 I HA 0.122 4.292 4.170 -0.000 0.000 0.264 169 I C 1.294 177.362 176.117 -0.081 0.000 1.179 169 I CA 0.917 62.179 61.300 -0.064 0.000 1.480 169 I CB 0.006 37.965 38.000 -0.069 0.000 1.111 169 I HN 0.278 nan 8.210 nan 0.000 0.441 170 S N -0.162 115.466 115.700 -0.119 0.000 2.570 170 S HA 0.683 5.153 4.470 -0.000 0.000 0.286 170 S C -1.432 173.114 174.600 -0.090 0.000 1.099 170 S CA -0.497 57.600 58.200 -0.172 0.000 0.913 170 S CB 1.290 64.377 63.200 -0.188 0.000 1.085 170 S HN 0.227 nan 8.310 nan 0.000 0.480 171 Y N 0.539 120.766 120.300 -0.123 0.000 2.519 171 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 171 Y C -1.097 174.751 175.900 -0.087 0.000 1.089 171 Y CA -1.033 57.009 58.100 -0.096 0.000 1.025 171 Y CB 0.953 39.391 38.460 -0.035 0.000 1.318 171 Y HN 0.568 nan 8.280 nan 0.000 0.452 172 K N 2.775 123.208 120.400 0.056 0.000 2.274 172 K HA 0.553 4.873 4.320 -0.000 0.000 0.262 172 K C -0.543 176.041 176.600 -0.027 0.000 0.961 172 K CA -0.460 55.811 56.287 -0.027 0.000 0.833 172 K CB 1.506 33.969 32.500 -0.061 0.000 1.102 172 K HN 0.968 nan 8.250 nan 0.000 0.436 202 R N 0.814 121.366 120.500 0.086 0.000 2.319 202 R HA 0.141 4.481 4.340 -0.000 0.000 0.204 202 R C 0.908 177.258 176.300 0.084 0.000 0.954 202 R CA 0.489 56.636 56.100 0.078 0.000 1.066 202 R CB 0.261 30.593 30.300 0.054 0.000 0.991 202 R HN 0.377 nan 8.270 nan 0.000 0.486 203 N N -1.285 117.479 118.700 0.106 0.000 2.239 203 N HA -0.071 4.669 4.740 -0.000 0.000 0.208 203 N C 0.628 176.228 175.510 0.151 0.000 1.200 203 N CA 0.182 53.296 53.050 0.106 0.000 0.895 203 N CB 0.288 38.821 38.487 0.076 0.000 1.085 203 N HN 0.197 nan 8.380 nan 0.000 0.500 204 Y N 2.165 122.493 120.300 0.048 0.000 2.314 204 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 204 Y C 2.573 178.530 175.900 0.095 0.000 1.119 204 Y CA 1.421 59.559 58.100 0.063 0.000 1.179 204 Y CB 0.175 38.653 38.460 0.030 0.000 1.025 204 Y HN -0.087 nan 8.280 nan 0.000 0.541 205 Q N 0.940 120.831 119.800 0.152 0.000 2.167 205 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 205 Q C 1.661 177.673 176.000 0.021 0.000 0.970 205 Q CA 1.920 57.764 55.803 0.068 0.000 0.855 205 Q CB -0.071 28.727 28.738 0.100 0.000 0.911 205 Q HN 0.670 nan 8.270 nan 0.000 0.438 206 E N -0.993 119.240 120.200 0.055 0.000 2.150 206 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 206 E C 1.598 178.235 176.600 0.062 0.000 0.985 206 E CA 0.900 57.332 56.400 0.053 0.000 0.814 206 E CB -0.072 29.674 29.700 0.076 0.000 0.752 206 E HN 0.349 nan 8.360 nan 0.000 0.466 207 Y N 0.937 121.195 120.300 -0.070 0.000 2.269 207 Y HA -0.137 4.413 4.550 -0.000 0.000 0.294 207 Y C 2.566 178.410 175.900 -0.094 0.000 1.120 207 Y CA 1.420 59.487 58.100 -0.054 0.000 1.159 207 Y CB 0.004 38.421 38.460 -0.072 0.000 1.024 207 Y HN 0.002 nan 8.280 nan 0.000 0.532 208 S N -0.340 115.279 115.700 -0.136 0.000 2.447 208 S HA -0.162 4.307 4.470 -0.000 0.000 0.233 208 S C 1.896 176.423 174.600 -0.123 0.000 1.006 208 S CA 1.118 59.204 58.200 -0.191 0.000 0.957 208 S CB -0.816 62.215 63.200 -0.282 0.000 0.773 208 S HN 0.436 nan 8.310 nan 0.000 0.507 209 L N 2.182 123.346 121.223 -0.097 0.000 2.005 209 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 209 L C 2.691 179.488 176.870 -0.121 0.000 1.072 209 L CA 1.842 56.635 54.840 -0.077 0.000 0.744 209 L CB -1.248 40.781 42.059 -0.050 0.000 0.895 209 L HN 0.292 nan 8.230 nan 0.000 0.433 210 A N -0.577 122.129 122.820 -0.191 0.000 1.978 210 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 210 A C 2.109 179.527 177.584 -0.276 0.000 1.170 210 A CA 2.087 53.923 52.037 -0.335 0.000 0.636 210 A CB -1.098 17.605 19.000 -0.496 0.000 0.810 210 A HN 0.731 nan 8.150 nan 0.000 0.448 211 N N -0.454 118.163 118.700 -0.140 0.000 2.166 211 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 211 N C 1.505 177.085 175.510 0.118 0.000 1.019 211 N CA 1.091 54.185 53.050 0.073 0.000 0.856 211 N CB -0.128 38.311 38.487 -0.080 0.000 0.993 211 N HN 0.330 nan 8.380 nan 0.000 0.426 212 I N 1.602 122.181 120.570 0.015 0.000 2.286 212 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 212 I C 2.040 178.153 176.117 -0.007 0.000 1.104 212 I CA 0.803 62.121 61.300 0.030 0.000 1.397 212 I CB -0.625 37.382 38.000 0.010 0.000 1.072 212 I HN 0.107 nan 8.210 nan 0.000 0.417 213 I N -0.065 120.470 120.570 -0.058 0.000 2.208 213 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 213 I C 2.610 178.665 176.117 -0.103 0.000 1.097 213 I CA 1.617 62.847 61.300 -0.117 0.000 1.363 213 I CB -1.783 36.113 38.000 -0.173 0.000 1.051 213 I HN 0.217 nan 8.210 nan 0.000 0.413 214 Y N 1.131 121.336 120.300 -0.159 0.000 2.145 214 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 214 Y C 2.888 178.765 175.900 -0.038 0.000 1.145 214 Y CA 1.729 59.776 58.100 -0.088 0.000 1.148 214 Y CB -0.787 37.706 38.460 0.055 0.000 0.981 214 Y HN 0.157 nan 8.280 nan 0.000 0.507 215 Y N 0.846 121.082 120.300 -0.108 0.000 2.181 215 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 215 Y C 2.817 178.425 175.900 -0.486 0.000 1.146 215 Y CA 1.866 59.824 58.100 -0.237 0.000 1.164 215 Y CB -0.930 37.474 38.460 -0.093 0.000 0.982 215 Y HN 0.287 nan 8.280 nan 0.000 0.515 216 S N -0.440 114.820 115.700 -0.734 0.000 2.368 216 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 216 S C 1.983 176.231 174.600 -0.587 0.000 1.029 216 S CA 1.349 58.873 58.200 -1.127 0.000 0.988 216 S CB -1.013 61.686 63.200 -0.835 0.000 0.838 216 S HN 0.354 nan 8.310 nan 0.000 0.462 217 L N 1.789 122.761 121.223 -0.419 0.000 2.017 217 L HA 0.077 4.416 4.340 -0.000 0.000 0.208 217 L C 2.651 179.319 176.870 -0.336 0.000 1.073 217 L CA 1.720 56.375 54.840 -0.309 0.000 0.745 217 L CB -0.633 41.267 42.059 -0.265 0.000 0.894 217 L HN 0.258 nan 8.230 nan 0.000 0.432 218 K N -0.773 119.343 120.400 -0.474 0.000 2.148 218 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 218 K C 1.920 178.324 176.600 -0.326 0.000 1.050 218 K CA 0.799 56.825 56.287 -0.434 0.000 0.942 218 K CB 0.018 32.172 32.500 -0.576 0.000 0.724 218 K HN 0.364 nan 8.250 nan 0.000 0.446 219 E N 0.454 120.431 120.200 -0.372 0.000 2.076 219 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 219 E C 2.076 178.627 176.600 -0.082 0.000 0.979 219 E CA 0.559 56.834 56.400 -0.208 0.000 0.807 219 E CB -0.152 29.415 29.700 -0.221 0.000 0.761 219 E HN 0.067 nan 8.360 nan 0.000 0.454 220 S N 0.497 116.134 115.700 -0.104 0.000 2.365 220 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 220 S C 2.209 176.747 174.600 -0.104 0.000 1.039 220 S CA 2.376 60.535 58.200 -0.069 0.000 1.033 220 S CB -0.338 62.817 63.200 -0.075 0.000 0.887 220 S HN 0.518 nan 8.310 nan 0.000 0.447 221 T N -1.533 112.948 114.554 -0.120 0.000 2.904 221 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 221 T C 1.835 176.481 174.700 -0.089 0.000 1.059 221 T CA 1.695 63.733 62.100 -0.103 0.000 1.137 221 T CB -1.082 67.722 68.868 -0.106 0.000 0.879 221 T HN 0.369 nan 8.240 nan 0.000 0.467 222 T N 2.084 116.566 114.554 -0.121 0.000 2.708 222 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 222 T C 2.410 177.112 174.700 0.002 0.000 1.037 222 T CA 1.508 63.521 62.100 -0.145 0.000 1.146 222 T CB -0.623 68.014 68.868 -0.386 0.000 0.865 222 T HN 0.423 nan 8.240 nan 0.000 0.435 223 S N 0.705 116.432 115.700 0.046 0.000 2.356 223 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 223 S C 2.100 176.611 174.600 -0.148 0.000 1.032 223 S CA 1.200 59.424 58.200 0.040 0.000 1.005 223 S CB -0.292 62.837 63.200 -0.118 0.000 0.867 223 S HN 0.592 nan 8.310 nan 0.000 0.449 224 E N 0.603 120.699 120.200 -0.173 0.000 2.031 224 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 224 E C 2.059 178.604 176.600 -0.092 0.000 0.994 224 E CA 1.057 57.348 56.400 -0.183 0.000 0.800 224 E CB -0.035 29.577 29.700 -0.146 0.000 0.752 224 E HN 0.361 nan 8.360 nan 0.000 0.447 225 Q N 0.083 119.864 119.800 -0.031 0.000 2.172 225 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 225 Q C 2.412 178.407 176.000 -0.008 0.000 0.964 225 Q CA 1.542 57.354 55.803 0.015 0.000 0.855 225 Q CB -0.115 28.665 28.738 0.070 0.000 0.918 225 Q HN 0.344 nan 8.270 nan 0.000 0.444 226 S N 0.468 116.137 115.700 -0.051 0.000 2.387 226 S HA 0.015 4.485 4.470 -0.000 0.000 0.226 226 S C 2.122 176.658 174.600 -0.107 0.000 1.026 226 S CA 0.862 58.913 58.200 -0.248 0.000 0.972 226 S CB -0.196 62.843 63.200 -0.269 0.000 0.814 226 S HN 0.329 nan 8.310 nan 0.000 0.477 227 A N 2.198 124.995 122.820 -0.039 0.000 1.929 227 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 227 A C 2.289 179.868 177.584 -0.008 0.000 1.176 227 A CA 1.335 53.376 52.037 0.007 0.000 0.628 227 A CB -0.641 18.348 19.000 -0.019 0.000 0.816 227 A HN 0.537 nan 8.150 nan 0.000 0.444 228 R N -0.811 119.673 120.500 -0.027 0.000 2.092 228 R HA -0.041 4.298 4.340 -0.000 0.000 0.231 228 R C 2.187 178.482 176.300 -0.008 0.000 1.119 228 R CA 1.655 57.750 56.100 -0.009 0.000 0.970 228 R CB -0.356 29.942 30.300 -0.003 0.000 0.864 228 R HN 0.568 nan 8.270 nan 0.000 0.440 229 M N -0.103 119.481 119.600 -0.025 0.000 2.065 229 M HA -0.180 4.299 4.480 -0.000 0.000 0.259 229 M C 1.528 177.812 176.300 -0.028 0.000 1.069 229 M CA 2.286 57.568 55.300 -0.030 0.000 1.110 229 M CB -0.143 32.417 32.600 -0.068 0.000 1.328 229 M HN 0.217 nan 8.290 nan 0.000 0.405 230 T N 0.970 115.502 114.554 -0.036 0.000 2.708 230 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 230 T C 1.797 176.494 174.700 -0.005 0.000 1.037 230 T CA 1.563 63.650 62.100 -0.022 0.000 1.146 230 T CB -0.569 68.289 68.868 -0.017 0.000 0.865 230 T HN 0.594 nan 8.240 nan 0.000 0.435 231 A N 1.838 124.661 122.820 0.005 0.000 1.883 231 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 231 A C 2.291 179.880 177.584 0.008 0.000 1.186 231 A CA 1.525 53.570 52.037 0.012 0.000 0.624 231 A CB -0.551 18.462 19.000 0.021 0.000 0.822 231 A HN 0.305 nan 8.150 nan 0.000 0.444 232 M N -0.639 118.964 119.600 0.006 0.000 2.254 232 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 232 M C 1.666 177.968 176.300 0.003 0.000 1.066 232 M CA 1.516 56.820 55.300 0.006 0.000 1.123 232 M CB -1.458 31.146 32.600 0.006 0.000 1.388 232 M HN 0.522 nan 8.290 nan 0.000 0.425 233 D N 0.835 121.235 120.400 -0.001 0.000 2.123 233 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 233 D C 1.631 177.930 176.300 -0.001 0.000 0.992 233 D CA 1.332 55.331 54.000 -0.002 0.000 0.833 233 D CB 0.062 40.858 40.800 -0.007 0.000 0.954 233 D HN 0.200 nan 8.370 nan 0.000 0.455 234 N N -0.065 118.635 118.700 -0.001 0.000 2.142 234 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 234 N C 1.669 177.180 175.510 0.002 0.000 1.023 234 N CA 1.354 54.404 53.050 -0.000 0.000 0.852 234 N CB -0.643 37.844 38.487 0.000 0.000 0.998 234 N HN 0.261 nan 8.380 nan 0.000 0.424 235 A N 0.283 123.106 122.820 0.004 0.000 1.877 235 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 235 A C 2.490 180.076 177.584 0.003 0.000 1.186 235 A CA 2.006 54.046 52.037 0.004 0.000 0.620 235 A CB -1.080 17.924 19.000 0.007 0.000 0.822 235 A HN 0.299 nan 8.150 nan 0.000 0.443 236 S N -0.587 115.114 115.700 0.002 0.000 2.359 236 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 236 S C 2.057 176.657 174.600 0.001 0.000 1.035 236 S CA 1.970 60.171 58.200 0.001 0.000 1.018 236 S CB -0.304 62.897 63.200 0.002 0.000 0.876 236 S HN 0.608 nan 8.310 nan 0.000 0.448 237 K N 0.715 121.115 120.400 0.000 0.000 2.057 237 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 237 K C 2.007 178.607 176.600 0.000 0.000 1.049 237 K CA 1.422 57.709 56.287 0.000 0.000 0.931 237 K CB -0.214 32.286 32.500 -0.000 0.000 0.714 237 K HN 0.294 nan 8.250 nan 0.000 0.440 238 N N 0.999 119.699 118.700 0.001 0.000 2.084 238 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 238 N C 1.764 177.275 175.510 0.002 0.000 1.030 238 N CA 1.410 54.461 53.050 0.002 0.000 0.849 238 N CB -0.447 38.041 38.487 0.002 0.000 1.012 238 N HN 0.170 nan 8.380 nan 0.000 0.423 239 A N 0.480 123.301 122.820 0.001 0.000 1.892 239 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 239 A C 2.508 180.091 177.584 -0.001 0.000 1.188 239 A CA 2.188 54.225 52.037 0.000 0.000 0.631 239 A CB -1.153 17.847 19.000 -0.001 0.000 0.822 239 A HN 0.318 nan 8.150 nan 0.000 0.447 240 S N -0.646 115.053 115.700 -0.002 0.000 2.365 240 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 240 S C 1.939 176.538 174.600 -0.001 0.000 1.039 240 S CA 1.944 60.142 58.200 -0.002 0.000 1.033 240 S CB -0.391 62.808 63.200 -0.002 0.000 0.887 240 S HN 0.678 nan 8.310 nan 0.000 0.447 241 E N -0.027 120.173 120.200 0.001 0.000 2.110 241 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 241 E C 2.110 178.712 176.600 0.004 0.000 0.988 241 E CA 1.238 57.640 56.400 0.002 0.000 0.804 241 E CB -0.176 29.525 29.700 0.003 0.000 0.745 241 E HN 0.533 nan 8.360 nan 0.000 0.458 242 M N 0.401 120.003 119.600 0.004 0.000 2.132 242 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 242 M C 2.018 178.321 176.300 0.006 0.000 1.065 242 M CA 1.335 56.639 55.300 0.006 0.000 1.122 242 M CB 0.068 32.671 32.600 0.005 0.000 1.365 242 M HN 0.069 nan 8.290 nan 0.000 0.411 243 I N 0.115 120.685 120.570 0.000 0.000 2.179 243 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 243 I C 1.810 177.926 176.117 -0.002 0.000 1.088 243 I CA 1.239 62.535 61.300 -0.006 0.000 1.357 243 I CB -0.754 37.238 38.000 -0.014 0.000 1.051 243 I HN 0.269 nan 8.210 nan 0.000 0.409 244 D N 0.974 121.374 120.400 0.002 0.000 2.092 244 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 244 D C 2.080 178.390 176.300 0.017 0.000 0.994 244 D CA 1.446 55.450 54.000 0.007 0.000 0.828 244 D CB -0.261 40.542 40.800 0.006 0.000 0.963 244 D HN 0.302 nan 8.370 nan 0.000 0.450 245 K N 0.441 120.851 120.400 0.017 0.000 2.026 245 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 245 K C 2.316 178.938 176.600 0.036 0.000 1.048 245 K CA 0.751 57.052 56.287 0.023 0.000 0.929 245 K CB -0.224 32.287 32.500 0.018 0.000 0.713 245 K HN 0.076 nan 8.250 nan 0.000 0.439 246 L N 0.695 121.940 121.223 0.036 0.000 2.141 246 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 246 L C 2.302 179.227 176.870 0.091 0.000 1.094 246 L CA 1.310 56.184 54.840 0.057 0.000 0.763 246 L CB -0.372 41.713 42.059 0.043 0.000 0.908 246 L HN 0.294 nan 8.230 nan 0.000 0.437 247 T N 0.021 114.611 114.554 0.059 0.000 2.821 247 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 247 T C 1.915 176.692 174.700 0.130 0.000 1.046 247 T CA 1.103 63.245 62.100 0.070 0.000 1.139 247 T CB -0.145 68.728 68.868 0.008 0.000 0.871 247 T HN 0.204 nan 8.240 nan 0.000 0.454 248 L N 0.625 121.900 121.223 0.086 0.000 2.093 248 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 248 L C 2.914 179.833 176.870 0.081 0.000 1.085 248 L CA 1.051 55.936 54.840 0.076 0.000 0.755 248 L CB -1.116 40.970 42.059 0.045 0.000 0.904 248 L HN 0.230 nan 8.230 nan 0.000 0.435 249 T N -0.054 114.550 114.554 0.083 0.000 2.746 249 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 249 T C 1.630 176.380 174.700 0.083 0.000 1.039 249 T CA 1.487 63.627 62.100 0.066 0.000 1.142 249 T CB -0.375 68.529 68.868 0.060 0.000 0.866 249 T HN 0.223 nan 8.240 nan 0.000 0.444 250 F N 2.777 122.728 119.950 0.000 0.000 2.091 250 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 250 F C 2.155 177.955 175.800 0.000 0.000 1.103 250 F CA 1.373 59.373 58.000 0.000 0.000 1.228 250 F CB -0.292 38.708 39.000 0.001 0.000 0.984 250 F HN 0.078 nan 8.300 nan 0.000 0.477 251 N N 0.244 119.048 118.700 0.173 0.000 2.270 251 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 251 N C 1.943 177.437 175.510 -0.027 0.000 1.016 251 N CA 0.884 53.980 53.050 0.077 0.000 0.870 251 N CB -0.313 38.260 38.487 0.144 0.000 0.979 251 N HN 0.393 nan 8.380 nan 0.000 0.431 252 R N 0.206 120.695 120.500 -0.018 0.000 2.075 252 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 252 R C 1.983 178.237 176.300 -0.076 0.000 1.126 252 R CA 1.496 57.576 56.100 -0.034 0.000 0.963 252 R CB -0.388 29.904 30.300 -0.014 0.000 0.858 252 R HN 0.205 nan 8.270 nan 0.000 0.435 253 T N 0.717 115.200 114.554 -0.119 0.000 2.746 253 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 253 T C 1.771 176.342 174.700 -0.215 0.000 1.039 253 T CA 1.142 63.146 62.100 -0.161 0.000 1.142 253 T CB -0.210 68.548 68.868 -0.183 0.000 0.866 253 T HN 0.282 nan 8.240 nan 0.000 0.444 254 R N 1.078 121.380 120.500 -0.330 0.000 2.083 254 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 254 R C 2.408 178.621 176.300 -0.145 0.000 1.137 254 R CA 1.714 57.631 56.100 -0.304 0.000 0.951 254 R CB -0.214 29.872 30.300 -0.357 0.000 0.851 254 R HN 0.518 nan 8.270 nan 0.000 0.434 255 Q N -0.577 119.163 119.800 -0.101 0.000 2.123 255 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 255 Q C 2.137 178.105 176.000 -0.053 0.000 0.966 255 Q CA 1.251 57.021 55.803 -0.056 0.000 0.845 255 Q CB -0.018 28.700 28.738 -0.034 0.000 0.907 255 Q HN 0.434 nan 8.270 nan 0.000 0.439 256 A N 0.577 123.360 122.820 -0.062 0.000 1.877 256 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 256 A C 2.352 179.905 177.584 -0.052 0.000 1.186 256 A CA 1.296 53.302 52.037 -0.051 0.000 0.620 256 A CB -0.768 18.201 19.000 -0.051 0.000 0.822 256 A HN 0.198 nan 8.150 nan 0.000 0.443 257 V N 0.241 120.113 119.914 -0.069 0.000 2.287 257 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 257 V C 2.434 178.500 176.094 -0.046 0.000 1.053 257 V CA 2.222 64.484 62.300 -0.062 0.000 1.027 257 V CB -0.677 31.095 31.823 -0.085 0.000 0.646 257 V HN 0.581 nan 8.190 nan 0.000 0.447 258 I N -0.316 120.226 120.570 -0.046 0.000 2.252 258 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 258 I C 2.524 178.627 176.117 -0.024 0.000 1.102 258 I CA 1.790 63.071 61.300 -0.031 0.000 1.385 258 I CB -0.692 37.292 38.000 -0.027 0.000 1.064 258 I HN 0.311 nan 8.210 nan 0.000 0.414 259 T N 0.669 115.208 114.554 -0.025 0.000 2.708 259 T HA -0.239 4.111 4.350 -0.000 0.000 0.266 259 T C 1.915 176.604 174.700 -0.018 0.000 1.037 259 T CA 1.518 63.606 62.100 -0.019 0.000 1.146 259 T CB -0.243 68.614 68.868 -0.019 0.000 0.865 259 T HN 0.300 nan 8.240 nan 0.000 0.435 260 K N 1.166 121.552 120.400 -0.022 0.000 2.020 260 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 260 K C 2.367 178.957 176.600 -0.017 0.000 1.050 260 K CA 1.953 58.229 56.287 -0.019 0.000 0.929 260 K CB -0.197 32.289 32.500 -0.023 0.000 0.714 260 K HN 0.436 nan 8.250 nan 0.000 0.443 261 E N 0.055 120.244 120.200 -0.018 0.000 2.118 261 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 261 E C 1.990 178.584 176.600 -0.011 0.000 0.992 261 E CA 0.994 57.386 56.400 -0.015 0.000 0.804 261 E CB 0.010 29.700 29.700 -0.016 0.000 0.741 261 E HN 0.239 nan 8.360 nan 0.000 0.458 262 L N 0.818 122.034 121.223 -0.012 0.000 2.095 262 L HA -0.020 4.319 4.340 -0.000 0.000 0.204 262 L C 2.085 178.950 176.870 -0.008 0.000 1.080 262 L CA 1.314 56.149 54.840 -0.009 0.000 0.759 262 L CB -0.558 41.495 42.059 -0.009 0.000 0.914 262 L HN 0.255 nan 8.230 nan 0.000 0.439 263 I N -0.490 120.075 120.570 -0.009 0.000 2.286 263 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 263 I C 2.283 178.396 176.117 -0.007 0.000 1.115 263 I CA 1.166 62.462 61.300 -0.008 0.000 1.392 263 I CB -0.288 37.707 38.000 -0.009 0.000 1.065 263 I HN 0.324 nan 8.210 nan 0.000 0.418 264 E N 0.924 121.119 120.200 -0.008 0.000 2.085 264 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 264 E C 2.266 178.862 176.600 -0.006 0.000 0.994 264 E CA 1.368 57.763 56.400 -0.007 0.000 0.801 264 E CB -0.129 29.566 29.700 -0.008 0.000 0.743 264 E HN 0.486 nan 8.360 nan 0.000 0.453 265 I N 0.821 121.388 120.570 -0.006 0.000 2.202 265 I HA -0.255 3.914 4.170 -0.000 0.000 0.242 265 I C 2.183 178.298 176.117 -0.004 0.000 1.091 265 I CA 0.667 61.964 61.300 -0.005 0.000 1.368 265 I CB -0.142 37.855 38.000 -0.005 0.000 1.058 265 I HN 0.134 nan 8.210 nan 0.000 0.410 266 I N 0.374 120.942 120.570 -0.005 0.000 2.226 266 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 266 I C 2.625 178.740 176.117 -0.004 0.000 1.100 266 I CA 1.530 62.828 61.300 -0.004 0.000 1.374 266 I CB -1.217 36.781 38.000 -0.004 0.000 1.057 266 I HN 0.184 nan 8.210 nan 0.000 0.413 267 S N 0.838 116.535 115.700 -0.004 0.000 2.368 267 S HA -0.079 4.390 4.470 -0.000 0.000 0.224 267 S C 2.162 176.760 174.600 -0.004 0.000 1.029 267 S CA 1.198 59.396 58.200 -0.004 0.000 0.988 267 S CB -0.735 62.463 63.200 -0.004 0.000 0.838 267 S HN 0.584 nan 8.310 nan 0.000 0.462 268 G N 1.443 110.240 108.800 -0.004 0.000 2.418 268 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 268 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 268 G C 1.545 176.443 174.900 -0.003 0.000 1.158 268 G CA 0.930 46.028 45.100 -0.003 0.000 0.771 268 G HN 0.578 nan 8.290 nan 0.000 0.545 269 A N 1.055 123.873 122.820 -0.003 0.000 1.898 269 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 269 A C 2.748 180.330 177.584 -0.002 0.000 1.181 269 A CA 2.057 54.093 52.037 -0.002 0.000 0.620 269 A CB -0.692 18.307 19.000 -0.002 0.000 0.819 269 A HN 0.779 nan 8.150 nan 0.000 0.442 270 A N -0.531 122.288 122.820 -0.002 0.000 2.119 270 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 270 A C 2.166 179.749 177.584 -0.002 0.000 1.153 270 A CA 1.437 53.473 52.037 -0.002 0.000 0.692 270 A CB -0.597 18.402 19.000 -0.002 0.000 0.799 270 A HN 0.976 nan 8.150 nan 0.000 0.458 271 A N -0.699 122.120 122.820 -0.002 0.000 2.208 271 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 271 A C 1.035 178.617 177.584 -0.002 0.000 1.161 271 A CA -0.076 51.960 52.037 -0.002 0.000 0.782 271 A CB -0.336 18.662 19.000 -0.002 0.000 0.816 271 A HN 0.451 nan 8.150 nan 0.000 0.477 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 -0.000 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 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502