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 2hhh_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 0.865 119.560 118.700 -0.008 0.000 2.394 9 N HA -0.158 4.582 4.740 0.000 0.000 0.288 9 N C -1.584 173.923 175.510 -0.004 0.000 1.501 9 N CA 0.360 53.407 53.050 -0.006 0.000 0.707 9 N CB -0.107 38.378 38.487 -0.004 0.000 0.936 9 N HN 0.388 nan 8.380 nan 0.000 0.475 10 L N 2.541 123.762 121.223 -0.003 0.000 2.387 10 L HA 0.216 4.556 4.340 0.000 0.000 0.259 10 L C 1.170 178.042 176.870 0.003 0.000 1.050 10 L CA 0.050 54.889 54.840 -0.000 0.000 0.922 10 L CB 0.466 42.524 42.059 -0.001 0.000 1.280 10 L HN 0.486 nan 8.230 nan 0.000 0.449 11 S N 2.766 118.469 115.700 0.004 0.000 2.510 11 S HA -0.198 4.272 4.470 0.000 0.000 0.269 11 S C 1.520 176.127 174.600 0.011 0.000 0.979 11 S CA 1.308 59.512 58.200 0.007 0.000 0.963 11 S CB -0.221 62.983 63.200 0.006 0.000 0.733 11 S HN 0.740 nan 8.310 nan 0.000 0.525 12 A N 0.014 122.841 122.820 0.011 0.000 2.462 12 A HA 0.406 4.726 4.320 0.000 0.000 0.261 12 A C 1.251 178.851 177.584 0.026 0.000 1.323 12 A CA -0.187 51.859 52.037 0.016 0.000 0.913 12 A CB -0.245 18.763 19.000 0.013 0.000 1.028 12 A HN 0.406 nan 8.150 nan 0.000 0.511 13 L N -0.486 120.754 121.223 0.028 0.000 2.395 13 L HA 0.034 4.374 4.340 0.000 0.000 0.218 13 L C 2.092 179.003 176.870 0.069 0.000 1.130 13 L CA 1.514 56.382 54.840 0.047 0.000 0.826 13 L CB -0.739 41.335 42.059 0.026 0.000 0.941 13 L HN 0.471 nan 8.230 nan 0.000 0.451 14 K N 0.235 120.661 120.400 0.042 0.000 2.189 14 K HA -0.251 4.069 4.320 0.000 0.000 0.207 14 K C 2.272 178.893 176.600 0.035 0.000 1.046 14 K CA 1.239 57.547 56.287 0.034 0.000 0.928 14 K CB 0.046 32.558 32.500 0.020 0.000 0.720 14 K HN 0.196 nan 8.250 nan 0.000 0.458 15 R N 0.132 120.657 120.500 0.041 0.000 2.075 15 R HA -0.150 4.190 4.340 0.000 0.000 0.230 15 R C 2.382 178.705 176.300 0.038 0.000 1.140 15 R CA 1.751 57.871 56.100 0.032 0.000 0.928 15 R CB -1.410 28.912 30.300 0.035 0.000 0.834 15 R HN 0.534 nan 8.270 nan 0.000 0.429 16 H N 1.087 120.154 119.070 -0.005 0.000 2.321 16 H HA -0.179 4.377 4.556 -0.000 0.000 0.295 16 H C 2.182 177.506 175.328 -0.005 0.000 1.102 16 H CA 2.318 58.362 56.048 -0.005 0.000 1.266 16 H CB 0.040 29.799 29.762 -0.004 0.000 1.363 16 H HN 0.099 nan 8.280 nan 0.000 0.492 17 R N 0.230 120.779 120.500 0.081 0.000 2.136 17 R HA -0.227 4.113 4.340 0.000 0.000 0.242 17 R C 2.760 179.029 176.300 -0.052 0.000 1.131 17 R CA 2.494 58.609 56.100 0.026 0.000 0.937 17 R CB -0.148 30.178 30.300 0.043 0.000 0.863 17 R HN 0.560 nan 8.270 nan 0.000 0.435 18 Q N -0.363 119.414 119.800 -0.038 0.000 2.061 18 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 18 Q C 2.241 178.192 176.000 -0.082 0.000 0.984 18 Q CA 2.228 58.003 55.803 -0.048 0.000 0.846 18 Q CB -0.222 28.499 28.738 -0.028 0.000 0.902 18 Q HN 0.494 nan 8.270 nan 0.000 0.421 19 S N 1.189 116.819 115.700 -0.118 0.000 2.372 19 S HA -0.214 4.256 4.470 0.000 0.000 0.227 19 S C 2.006 176.515 174.600 -0.150 0.000 1.044 19 S CA 1.344 59.462 58.200 -0.138 0.000 1.050 19 S CB -0.849 62.248 63.200 -0.173 0.000 0.901 19 S HN 0.342 nan 8.310 nan 0.000 0.447 20 L N 1.103 122.199 121.223 -0.211 0.000 2.043 20 L HA -0.171 4.169 4.340 0.000 0.000 0.212 20 L C 2.965 179.781 176.870 -0.089 0.000 1.075 20 L CA 1.957 56.702 54.840 -0.157 0.000 0.752 20 L CB -0.725 41.239 42.059 -0.157 0.000 0.891 20 L HN 0.379 nan 8.230 nan 0.000 0.432 21 K N -0.041 120.314 120.400 -0.075 0.000 2.063 21 K HA -0.179 4.141 4.320 0.000 0.000 0.208 21 K C 2.300 178.871 176.600 -0.048 0.000 1.048 21 K CA 1.470 57.728 56.287 -0.049 0.000 0.928 21 K CB -0.097 32.379 32.500 -0.039 0.000 0.713 21 K HN 0.338 nan 8.250 nan 0.000 0.442 22 R N 0.300 120.766 120.500 -0.057 0.000 2.062 22 R HA -0.086 4.254 4.340 0.000 0.000 0.231 22 R C 2.465 178.733 176.300 -0.053 0.000 1.136 22 R CA 1.170 57.238 56.100 -0.054 0.000 0.948 22 R CB -0.396 29.868 30.300 -0.059 0.000 0.845 22 R HN 0.166 nan 8.270 nan 0.000 0.430 23 R N 1.084 121.547 120.500 -0.062 0.000 2.133 23 R HA -0.244 4.096 4.340 0.000 0.000 0.245 23 R C 2.157 178.433 176.300 -0.041 0.000 1.137 23 R CA 1.887 57.955 56.100 -0.054 0.000 0.947 23 R CB -0.520 29.741 30.300 -0.064 0.000 0.865 23 R HN 0.100 nan 8.270 nan 0.000 0.437 24 L N 0.867 122.066 121.223 -0.040 0.000 2.013 24 L HA -0.210 4.130 4.340 0.000 0.000 0.212 24 L C 2.741 179.596 176.870 -0.026 0.000 1.073 24 L CA 2.142 56.964 54.840 -0.030 0.000 0.753 24 L CB -0.618 41.424 42.059 -0.028 0.000 0.890 24 L HN 0.212 nan 8.230 nan 0.000 0.432 25 R N -0.215 120.267 120.500 -0.030 0.000 2.113 25 R HA -0.202 4.138 4.340 0.000 0.000 0.231 25 R C 2.165 178.449 176.300 -0.025 0.000 1.129 25 R CA 2.105 58.189 56.100 -0.027 0.000 0.915 25 R CB -0.491 29.790 30.300 -0.031 0.000 0.837 25 R HN 0.452 nan 8.270 nan 0.000 0.430 26 N N 0.848 119.529 118.700 -0.031 0.000 2.005 26 N HA -0.289 4.451 4.740 0.000 0.000 0.199 26 N C 1.574 177.072 175.510 -0.021 0.000 1.054 26 N CA 1.822 54.855 53.050 -0.029 0.000 0.864 26 N CB -0.686 37.780 38.487 -0.035 0.000 1.063 26 N HN 0.303 nan 8.380 nan 0.000 0.428 27 K N 1.004 121.392 120.400 -0.021 0.000 2.031 27 K HA -0.262 4.058 4.320 0.000 0.000 0.228 27 K C 1.849 178.442 176.600 -0.012 0.000 1.050 27 K CA 2.492 58.769 56.287 -0.015 0.000 0.980 27 K CB -0.423 32.068 32.500 -0.016 0.000 0.738 27 K HN 0.207 nan 8.250 nan 0.000 0.451 28 A N 0.290 123.102 122.820 -0.012 0.000 2.178 28 A HA -0.124 4.196 4.320 0.000 0.000 0.218 28 A C 1.835 179.415 177.584 -0.008 0.000 1.157 28 A CA 1.526 53.558 52.037 -0.009 0.000 0.689 28 A CB -0.260 18.734 19.000 -0.010 0.000 0.787 28 A HN 0.444 nan 8.150 nan 0.000 0.465 29 K N -0.375 120.020 120.400 -0.009 0.000 2.078 29 K HA 0.004 4.324 4.320 0.000 0.000 0.203 29 K C 1.957 178.554 176.600 -0.005 0.000 1.043 29 K CA 1.113 57.396 56.287 -0.007 0.000 0.960 29 K CB -0.112 32.383 32.500 -0.009 0.000 0.761 29 K HN 0.360 nan 8.250 nan 0.000 0.448 30 K N 0.954 121.351 120.400 -0.006 0.000 1.991 30 K HA -0.136 4.184 4.320 0.000 0.000 0.212 30 K C 2.261 178.859 176.600 -0.002 0.000 1.049 30 K CA 2.043 58.329 56.287 -0.003 0.000 0.932 30 K CB -0.294 32.203 32.500 -0.004 0.000 0.717 30 K HN 0.125 nan 8.250 nan 0.000 0.441 31 S N 1.481 117.179 115.700 -0.003 0.000 2.400 31 S HA -0.305 4.165 4.470 0.000 0.000 0.234 31 S C 2.210 176.809 174.600 -0.002 0.000 1.049 31 S CA 1.374 59.573 58.200 -0.003 0.000 1.039 31 S CB -0.777 62.421 63.200 -0.003 0.000 0.856 31 S HN 0.399 nan 8.310 nan 0.000 0.465 32 A N 2.597 125.416 122.820 -0.002 0.000 1.834 32 A HA -0.023 4.297 4.320 0.000 0.000 0.216 32 A C 2.193 179.777 177.584 -0.000 0.000 1.203 32 A CA 1.633 53.669 52.037 -0.001 0.000 0.621 32 A CB -1.118 17.881 19.000 -0.001 0.000 0.841 32 A HN 0.502 nan 8.150 nan 0.000 0.446 33 I N -0.227 120.344 120.570 0.001 0.000 2.094 33 I HA -0.443 3.727 4.170 0.000 0.000 0.236 33 I C 2.535 178.653 176.117 0.002 0.000 1.016 33 I CA 2.435 63.736 61.300 0.002 0.000 1.294 33 I CB -0.629 37.373 38.000 0.003 0.000 1.006 33 I HN 0.415 nan 8.210 nan 0.000 0.397 34 K N -0.034 120.367 120.400 0.001 0.000 2.090 34 K HA -0.282 4.038 4.320 0.000 0.000 0.218 34 K C 1.969 178.570 176.600 0.001 0.000 1.055 34 K CA 2.598 58.886 56.287 0.001 0.000 0.941 34 K CB -0.780 31.721 32.500 0.000 0.000 0.722 34 K HN 0.434 nan 8.250 nan 0.000 0.458 35 T N 2.012 116.566 114.554 0.000 0.000 2.569 35 T HA -0.133 4.217 4.350 0.000 0.000 0.263 35 T C 1.849 176.550 174.700 0.001 0.000 1.074 35 T CA 1.448 63.548 62.100 0.000 0.000 1.176 35 T CB -0.357 68.510 68.868 -0.000 0.000 0.863 35 T HN 0.147 nan 8.240 nan 0.000 0.410 36 L N 1.120 122.343 121.223 0.001 0.000 2.189 36 L HA -0.156 4.184 4.340 0.000 0.000 0.214 36 L C 2.746 179.616 176.870 0.001 0.000 1.097 36 L CA 0.932 55.772 54.840 0.001 0.000 0.764 36 L CB -0.846 41.213 42.059 0.001 0.000 0.900 36 L HN 0.282 nan 8.230 nan 0.000 0.436 37 S N -0.073 115.628 115.700 0.001 0.000 2.336 37 S HA -0.143 4.327 4.470 0.000 0.000 0.214 37 S C 1.837 176.437 174.600 0.001 0.000 1.032 37 S CA 0.966 59.167 58.200 0.002 0.000 1.001 37 S CB -0.098 63.104 63.200 0.002 0.000 0.953 37 S HN 0.343 nan 8.310 nan 0.000 0.430 38 K N 1.477 121.878 120.400 0.001 0.000 1.990 38 K HA -0.224 4.096 4.320 0.000 0.000 0.225 38 K C 2.180 178.780 176.600 0.001 0.000 1.053 38 K CA 1.380 57.668 56.287 0.001 0.000 0.982 38 K CB -0.431 32.070 32.500 0.001 0.000 0.734 38 K HN 0.062 nan 8.250 nan 0.000 0.448 39 K N 0.540 120.940 120.400 0.001 0.000 2.192 39 K HA -0.298 4.022 4.320 0.000 0.000 0.214 39 K C 1.957 178.557 176.600 0.001 0.000 1.046 39 K CA 2.166 58.453 56.287 0.001 0.000 0.937 39 K CB -0.362 32.138 32.500 0.001 0.000 0.734 39 K HN 0.338 nan 8.250 nan 0.000 0.473 40 A N 0.534 123.355 122.820 0.001 0.000 1.832 40 A HA -0.093 4.227 4.320 0.000 0.000 0.214 40 A C 2.507 180.092 177.584 0.001 0.000 1.204 40 A CA 1.575 53.613 52.037 0.001 0.000 0.606 40 A CB -0.863 18.137 19.000 0.001 0.000 0.849 40 A HN 0.155 nan 8.150 nan 0.000 0.445 41 I N 0.186 120.757 120.570 0.001 0.000 2.121 41 I HA -0.338 3.832 4.170 0.000 0.000 0.243 41 I C 2.886 179.003 176.117 0.001 0.000 1.047 41 I CA 2.181 63.481 61.300 0.001 0.000 1.308 41 I CB -1.514 36.486 38.000 0.001 0.000 1.015 41 I HN 0.552 nan 8.210 nan 0.000 0.410 42 Q N -0.237 119.563 119.800 0.001 0.000 2.112 42 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 42 Q C 2.259 178.260 176.000 0.000 0.000 0.987 42 Q CA 2.024 57.828 55.803 0.001 0.000 0.858 42 Q CB -0.527 28.211 28.738 0.000 0.000 0.905 42 Q HN 0.694 nan 8.270 nan 0.000 0.420 43 L N -0.431 120.792 121.223 0.000 0.000 1.955 43 L HA -0.205 4.135 4.340 0.000 0.000 0.213 43 L C 2.540 179.410 176.870 0.000 0.000 1.072 43 L CA 1.451 56.291 54.840 0.000 0.000 0.755 43 L CB -0.923 41.136 42.059 0.000 0.000 0.888 43 L HN 0.110 nan 8.230 nan 0.000 0.432 44 A N -0.726 122.094 122.820 0.000 0.000 1.978 44 A HA -0.263 4.057 4.320 0.000 0.000 0.220 44 A C 2.315 179.899 177.584 0.000 0.000 1.170 44 A CA 1.735 53.772 52.037 0.000 0.000 0.636 44 A CB -0.625 18.375 19.000 0.000 0.000 0.810 44 A HN 0.503 nan 8.150 nan 0.000 0.448 45 Q N 0.365 120.166 119.800 0.000 0.000 2.135 45 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 45 Q C 1.271 177.271 176.000 0.000 0.000 0.981 45 Q CA 2.054 57.858 55.803 0.000 0.000 0.856 45 Q CB -0.265 28.473 28.738 0.000 0.000 0.902 45 Q HN 0.803 nan 8.270 nan 0.000 0.425 46 E N -1.168 119.032 120.200 0.000 0.000 2.489 46 E HA 0.153 4.503 4.350 0.000 0.000 0.193 46 E C 0.474 177.075 176.600 0.000 0.000 1.057 46 E CA 0.331 56.731 56.400 0.000 0.000 0.866 46 E CB 0.139 29.839 29.700 0.000 0.000 0.916 46 E HN 0.546 nan 8.360 nan 0.000 0.500 47 G N 2.553 111.354 108.800 0.000 0.000 2.198 47 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 47 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 47 G C 0.067 174.967 174.900 0.000 0.000 1.042 47 G CA 0.127 45.227 45.100 0.000 0.000 0.791 47 G HN 0.199 nan 8.290 nan 0.000 0.502 48 K N 0.272 120.672 120.400 0.000 0.000 2.847 48 K HA 0.650 4.970 4.320 0.000 0.000 0.213 48 K C 1.780 178.380 176.600 0.000 0.000 1.174 48 K CA 0.035 56.322 56.287 0.000 0.000 1.095 48 K CB 0.644 33.144 32.500 0.000 0.000 1.581 48 K HN 0.417 nan 8.250 nan 0.000 0.514 49 A N 1.948 124.768 122.820 0.000 0.000 2.292 49 A HA -0.320 4.000 4.320 0.000 0.000 0.215 49 A C 1.648 179.232 177.584 0.000 0.000 1.339 49 A CA 1.745 53.782 52.037 0.000 0.000 0.895 49 A CB -0.503 18.497 19.000 0.000 0.000 0.795 49 A HN 0.700 nan 8.150 nan 0.000 0.529 50 E N -0.848 119.353 120.200 0.000 0.000 2.686 50 E HA -0.388 3.962 4.350 0.000 0.000 0.240 50 E C 1.894 178.494 176.600 0.000 0.000 0.925 50 E CA 2.566 58.967 56.400 0.000 0.000 1.203 50 E CB -0.682 29.018 29.700 0.000 0.000 1.211 50 E HN 0.867 nan 8.360 nan 0.000 0.506 51 E N 0.733 120.933 120.200 0.000 0.000 2.130 51 E HA -0.222 4.128 4.350 0.000 0.000 0.196 51 E C 2.110 178.710 176.600 0.000 0.000 0.998 51 E CA 1.261 57.661 56.400 0.000 0.000 0.806 51 E CB -0.332 29.368 29.700 0.000 0.000 0.738 51 E HN 0.349 nan 8.360 nan 0.000 0.459 52 A N 2.174 124.995 122.820 0.000 0.000 1.869 52 A HA -0.214 4.106 4.320 0.000 0.000 0.218 52 A C 2.347 179.931 177.584 0.001 0.000 1.203 52 A CA 1.924 53.961 52.037 0.001 0.000 0.638 52 A CB -0.984 18.017 19.000 0.000 0.000 0.831 52 A HN 0.256 nan 8.150 nan 0.000 0.450 53 L N -1.018 120.205 121.223 0.001 0.000 1.955 53 L HA -0.252 4.088 4.340 0.000 0.000 0.213 53 L C 2.593 179.464 176.870 0.001 0.000 1.072 53 L CA 2.134 56.975 54.840 0.001 0.000 0.755 53 L CB -0.596 41.463 42.059 0.000 0.000 0.888 53 L HN 0.371 nan 8.230 nan 0.000 0.432 54 K N -0.124 120.276 120.400 0.001 0.000 2.184 54 K HA -0.268 4.052 4.320 0.000 0.000 0.210 54 K C 1.927 178.527 176.600 0.001 0.000 1.048 54 K CA 1.854 58.141 56.287 0.001 0.000 0.931 54 K CB -0.270 32.230 32.500 0.000 0.000 0.718 54 K HN 0.312 nan 8.250 nan 0.000 0.465 55 I N 0.045 120.615 120.570 0.001 0.000 2.260 55 I HA -0.257 3.913 4.170 0.000 0.000 0.237 55 I C 2.557 178.675 176.117 0.001 0.000 1.075 55 I CA 0.635 61.936 61.300 0.001 0.000 1.376 55 I CB -0.343 37.657 38.000 0.001 0.000 1.107 55 I HN 0.285 nan 8.210 nan 0.000 0.420 56 M N 1.060 120.660 119.600 0.001 0.000 2.190 56 M HA -0.391 4.089 4.480 0.000 0.000 0.252 56 M C 2.455 178.756 176.300 0.001 0.000 1.076 56 M CA 2.299 57.600 55.300 0.001 0.000 1.079 56 M CB -0.325 32.276 32.600 0.001 0.000 1.303 56 M HN 0.101 nan 8.290 nan 0.000 0.412 57 R N 0.456 120.956 120.500 0.001 0.000 2.132 57 R HA -0.181 4.159 4.340 0.000 0.000 0.233 57 R C 2.066 178.367 176.300 0.002 0.000 1.125 57 R CA 2.567 58.667 56.100 0.001 0.000 0.914 57 R CB -0.769 29.532 30.300 0.001 0.000 0.845 57 R HN 0.470 nan 8.270 nan 0.000 0.431 58 K N -0.151 120.250 120.400 0.002 0.000 2.097 58 K HA -0.291 4.029 4.320 0.000 0.000 0.214 58 K C 2.108 178.709 176.600 0.002 0.000 1.052 58 K CA 1.865 58.153 56.287 0.002 0.000 0.932 58 K CB -0.444 32.057 32.500 0.001 0.000 0.716 58 K HN 0.309 nan 8.250 nan 0.000 0.455 59 A N 1.556 124.377 122.820 0.002 0.000 1.842 59 A HA -0.304 4.016 4.320 0.000 0.000 0.217 59 A C 2.118 179.704 177.584 0.004 0.000 1.206 59 A CA 2.054 54.093 52.037 0.003 0.000 0.630 59 A CB -0.872 18.130 19.000 0.002 0.000 0.839 59 A HN 0.510 nan 8.150 nan 0.000 0.447 60 E N -0.409 119.793 120.200 0.003 0.000 2.197 60 E HA -0.273 4.077 4.350 0.000 0.000 0.205 60 E C 2.088 178.690 176.600 0.004 0.000 1.029 60 E CA 1.797 58.199 56.400 0.004 0.000 0.828 60 E CB -0.197 29.505 29.700 0.002 0.000 0.737 60 E HN 0.599 nan 8.360 nan 0.000 0.464 61 S N -0.290 115.413 115.700 0.004 0.000 2.325 61 S HA -0.092 4.378 4.470 0.000 0.000 0.213 61 S C 2.035 176.639 174.600 0.006 0.000 1.031 61 S CA 1.046 59.249 58.200 0.005 0.000 0.984 61 S CB -0.466 62.737 63.200 0.004 0.000 0.939 61 S HN 0.400 nan 8.310 nan 0.000 0.438 62 L N 1.231 122.458 121.223 0.005 0.000 2.030 62 L HA -0.241 4.099 4.340 0.000 0.000 0.222 62 L C 2.441 179.317 176.870 0.009 0.000 1.082 62 L CA 1.920 56.764 54.840 0.006 0.000 0.785 62 L CB -1.151 40.911 42.059 0.004 0.000 0.895 62 L HN 0.423 nan 8.230 nan 0.000 0.439 63 I N 0.006 120.581 120.570 0.009 0.000 2.032 63 I HA -0.376 3.794 4.170 0.000 0.000 0.231 63 I C 2.303 178.430 176.117 0.017 0.000 1.035 63 I CA 1.788 63.095 61.300 0.012 0.000 1.312 63 I CB -0.659 37.346 38.000 0.010 0.000 1.041 63 I HN 0.295 nan 8.210 nan 0.000 0.390 64 D N 0.766 121.174 120.400 0.014 0.000 2.254 64 D HA -0.227 4.413 4.640 0.000 0.000 0.201 64 D C 2.054 178.367 176.300 0.022 0.000 0.998 64 D CA 1.398 55.407 54.000 0.016 0.000 0.885 64 D CB -0.267 40.538 40.800 0.009 0.000 0.915 64 D HN 0.413 nan 8.370 nan 0.000 0.460 65 K N 0.150 120.562 120.400 0.019 0.000 2.288 65 K HA 0.016 4.336 4.320 0.000 0.000 0.201 65 K C 1.998 178.615 176.600 0.029 0.000 1.048 65 K CA 0.593 56.893 56.287 0.021 0.000 0.956 65 K CB 0.145 32.653 32.500 0.013 0.000 0.746 65 K HN 0.011 nan 8.250 nan 0.000 0.461 66 A N 0.857 123.695 122.820 0.029 0.000 2.016 66 A HA 0.026 4.346 4.320 0.000 0.000 0.217 66 A C 2.137 179.763 177.584 0.070 0.000 1.162 66 A CA 1.348 53.404 52.037 0.032 0.000 0.662 66 A CB -0.211 18.802 19.000 0.022 0.000 0.812 66 A HN 0.279 nan 8.150 nan 0.000 0.450 67 A N -0.545 122.325 122.820 0.084 0.000 2.167 67 A HA 0.063 4.383 4.320 0.000 0.000 0.214 67 A C 1.926 179.612 177.584 0.171 0.000 1.151 67 A CA 1.750 53.870 52.037 0.139 0.000 0.735 67 A CB -0.258 18.777 19.000 0.059 0.000 0.802 67 A HN 0.346 nan 8.150 nan 0.000 0.467 68 K N 0.472 120.936 120.400 0.107 0.000 1.991 68 K HA -0.028 4.292 4.320 0.000 0.000 0.212 68 K C 1.271 177.971 176.600 0.168 0.000 1.049 68 K CA 1.559 57.901 56.287 0.092 0.000 0.932 68 K CB -0.875 31.656 32.500 0.051 0.000 0.717 68 K HN 0.398 nan 8.250 nan 0.000 0.441 69 G N -1.430 107.444 108.800 0.124 0.000 2.568 69 G HA2 0.238 4.198 3.960 0.000 0.000 0.293 69 G HA3 0.238 4.198 3.960 0.000 0.000 0.293 69 G C -0.320 174.457 174.900 -0.205 0.000 1.347 69 G CA -0.007 45.123 45.100 0.050 0.000 1.039 69 G HN 0.262 nan 8.290 nan 0.000 0.523 70 S N -1.080 114.346 115.700 -0.456 0.000 2.871 70 S HA 0.130 4.600 4.470 0.000 0.000 0.254 70 S C 1.093 175.472 174.600 -0.368 0.000 1.088 70 S CA 0.373 58.105 58.200 -0.780 0.000 1.166 70 S CB 0.083 63.014 63.200 -0.448 0.000 0.826 70 S HN 0.394 nan 8.310 nan 0.000 0.471 71 T N 1.190 115.614 114.554 -0.216 0.000 2.980 71 T HA 0.311 4.661 4.350 0.000 0.000 0.239 71 T C 1.385 176.058 174.700 -0.046 0.000 1.011 71 T CA 0.166 62.208 62.100 -0.096 0.000 1.171 71 T CB -0.134 68.704 68.868 -0.049 0.000 0.873 71 T HN 0.347 nan 8.240 nan 0.000 0.431 72 L N -1.210 120.016 121.223 0.005 0.000 2.379 72 L HA 0.315 4.655 4.340 0.000 0.000 0.190 72 L C 0.436 177.385 176.870 0.133 0.000 1.111 72 L CA 0.361 55.231 54.840 0.050 0.000 0.820 72 L CB 0.126 42.215 42.059 0.050 0.000 1.046 72 L HN 0.351 nan 8.230 nan 0.000 0.485 73 H N 0.027 119.095 119.070 -0.003 0.000 2.881 73 H HA -0.193 4.363 4.556 0.000 0.000 0.307 73 H C 0.292 175.619 175.328 -0.002 0.000 1.064 73 H CA 0.428 56.474 56.048 -0.003 0.000 1.094 73 H CB -0.087 29.674 29.762 -0.003 0.000 1.048 73 H HN 0.232 nan 8.280 nan 0.000 0.783 74 K N -1.222 119.168 120.400 -0.016 0.000 2.020 74 K HA -0.249 4.071 4.320 0.000 0.000 0.142 74 K C 0.957 177.547 176.600 -0.017 0.000 1.458 74 K CA 1.747 58.014 56.287 -0.033 0.000 0.544 74 K CB -1.362 31.145 32.500 0.012 0.000 0.566 74 K HN 0.814 nan 8.250 nan 0.000 0.927 75 N N 0.979 119.677 118.700 -0.004 0.000 2.205 75 N HA 0.213 4.953 4.740 0.000 0.000 0.201 75 N C 1.402 176.917 175.510 0.008 0.000 1.128 75 N CA 0.689 53.738 53.050 -0.002 0.000 0.867 75 N CB 0.388 38.871 38.487 -0.005 0.000 0.996 75 N HN 0.522 nan 8.380 nan 0.000 0.503 76 A N 1.760 124.590 122.820 0.017 0.000 1.892 76 A HA -0.089 4.231 4.320 0.000 0.000 0.218 76 A C 2.459 180.053 177.584 0.016 0.000 1.188 76 A CA 2.031 54.079 52.037 0.018 0.000 0.631 76 A CB -0.804 18.212 19.000 0.027 0.000 0.822 76 A HN 0.307 nan 8.150 nan 0.000 0.447 77 A N -0.135 122.696 122.820 0.019 0.000 1.892 77 A HA 0.030 4.350 4.320 0.000 0.000 0.218 77 A C 2.558 180.147 177.584 0.009 0.000 1.188 77 A CA 2.710 54.756 52.037 0.016 0.000 0.631 77 A CB -1.254 17.757 19.000 0.018 0.000 0.822 77 A HN 1.233 nan 8.150 nan 0.000 0.447 78 A N -0.243 122.580 122.820 0.005 0.000 1.859 78 A HA -0.242 4.078 4.320 0.000 0.000 0.217 78 A C 2.240 179.826 177.584 0.003 0.000 1.198 78 A CA 1.835 53.873 52.037 0.002 0.000 0.629 78 A CB -0.659 18.340 19.000 -0.001 0.000 0.830 78 A HN 0.579 nan 8.150 nan 0.000 0.446 79 R N -1.048 119.454 120.500 0.004 0.000 2.132 79 R HA -0.202 4.138 4.340 0.000 0.000 0.233 79 R C 2.379 178.682 176.300 0.004 0.000 1.125 79 R CA 1.718 57.820 56.100 0.004 0.000 0.914 79 R CB -0.609 29.694 30.300 0.005 0.000 0.845 79 R HN 0.455 nan 8.270 nan 0.000 0.431 80 R N 1.218 121.722 120.500 0.006 0.000 2.190 80 R HA -0.235 4.105 4.340 0.000 0.000 0.255 80 R C 2.137 178.440 176.300 0.004 0.000 1.143 80 R CA 1.889 57.992 56.100 0.006 0.000 0.965 80 R CB -0.650 29.654 30.300 0.008 0.000 0.889 80 R HN 0.406 nan 8.270 nan 0.000 0.448 81 K N 0.623 121.025 120.400 0.004 0.000 1.973 81 K HA -0.075 4.245 4.320 0.000 0.000 0.212 81 K C 2.068 178.669 176.600 0.002 0.000 1.047 81 K CA 1.805 58.094 56.287 0.003 0.000 0.937 81 K CB -0.295 32.207 32.500 0.002 0.000 0.721 81 K HN 0.272 nan 8.250 nan 0.000 0.440 82 S N 0.853 116.554 115.700 0.002 0.000 2.641 82 S HA -0.047 4.423 4.470 0.000 0.000 0.239 82 S C 1.634 176.235 174.600 0.001 0.000 0.972 82 S CA 0.742 58.943 58.200 0.001 0.000 0.954 82 S CB -0.120 63.081 63.200 0.001 0.000 0.767 82 S HN 0.203 nan 8.310 nan 0.000 0.539 83 R N -0.335 120.166 120.500 0.002 0.000 2.142 83 R HA 0.420 4.760 4.340 0.000 0.000 0.204 83 R C 2.136 178.437 176.300 0.002 0.000 1.059 83 R CA 0.231 56.332 56.100 0.002 0.000 1.055 83 R CB -0.222 30.080 30.300 0.002 0.000 0.976 83 R HN 0.329 nan 8.270 nan 0.000 0.483 84 L N 0.632 121.857 121.223 0.002 0.000 1.950 84 L HA -0.180 4.160 4.340 0.000 0.000 0.210 84 L C 2.328 179.199 176.870 0.001 0.000 1.079 84 L CA 1.571 56.412 54.840 0.002 0.000 0.754 84 L CB -0.221 41.839 42.059 0.002 0.000 0.889 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 M N -0.991 118.610 119.600 0.001 0.000 2.089 85 M HA -0.336 4.144 4.480 0.000 0.000 0.257 85 M C 2.343 178.644 176.300 0.001 0.000 1.071 85 M CA 1.901 57.201 55.300 0.001 0.000 1.096 85 M CB -0.566 32.034 32.600 0.001 0.000 1.330 85 M HN 0.166 nan 8.290 nan 0.000 0.403 86 R N 0.727 121.228 120.500 0.001 0.000 2.113 86 R HA -0.176 4.164 4.340 0.000 0.000 0.231 86 R C 2.054 178.354 176.300 0.001 0.000 1.129 86 R CA 2.152 58.252 56.100 0.001 0.000 0.915 86 R CB -0.184 30.116 30.300 0.001 0.000 0.837 86 R HN 0.244 nan 8.270 nan 0.000 0.430 87 K N -0.428 119.972 120.400 0.001 0.000 1.988 87 K HA -0.221 4.099 4.320 0.000 0.000 0.221 87 K C 2.045 178.645 176.600 0.001 0.000 1.053 87 K CA 2.295 58.582 56.287 0.001 0.000 0.959 87 K CB -0.715 31.785 32.500 0.001 0.000 0.728 87 K HN 0.032 nan 8.250 nan 0.000 0.447 88 V N 1.320 121.234 119.914 0.001 0.000 2.226 88 V HA -0.376 3.744 4.120 0.000 0.000 0.254 88 V C 2.506 178.600 176.094 0.001 0.000 1.065 88 V CA 2.456 64.756 62.300 0.001 0.000 1.039 88 V CB -0.658 31.166 31.823 0.001 0.000 0.653 88 V HN 0.395 nan 8.190 nan 0.000 0.450 89 R N -0.486 120.014 120.500 0.000 0.000 2.112 89 R HA -0.260 4.080 4.340 0.000 0.000 0.242 89 R C 2.480 178.780 176.300 0.000 0.000 1.137 89 R CA 2.420 58.520 56.100 0.000 0.000 0.944 89 R CB -0.367 29.933 30.300 0.000 0.000 0.857 89 R HN 0.675 nan 8.270 nan 0.000 0.435 90 Q N 0.185 119.985 119.800 0.000 0.000 2.077 90 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 90 Q C 2.375 178.375 176.000 0.000 0.000 0.989 90 Q CA 1.961 57.764 55.803 0.000 0.000 0.853 90 Q CB -0.243 28.496 28.738 0.000 0.000 0.907 90 Q HN 0.426 nan 8.270 nan 0.000 0.418 91 L N 0.475 121.698 121.223 0.000 0.000 2.042 91 L HA -0.186 4.154 4.340 0.000 0.000 0.210 91 L C 1.949 178.819 176.870 0.000 0.000 1.076 91 L CA 0.789 55.630 54.840 0.000 0.000 0.749 91 L CB -0.271 41.788 42.059 0.001 0.000 0.893 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 L N 0.357 121.580 121.223 0.000 0.000 2.885 92 L HA -0.089 4.251 4.340 0.000 0.000 0.258 92 L C 0.139 177.009 176.870 0.000 0.000 1.146 92 L CA 0.190 55.031 54.840 0.000 0.000 0.922 92 L CB -0.428 41.631 42.059 0.000 0.000 1.138 92 L HN 0.193 nan 8.230 nan 0.000 0.431 93 E N 1.131 121.332 120.200 0.000 0.000 2.400 93 E HA 0.465 4.815 4.350 0.000 0.000 0.232 93 E C 0.118 176.718 176.600 0.000 0.000 0.988 93 E CA -0.054 56.346 56.400 0.000 0.000 0.823 93 E CB 1.376 31.076 29.700 0.000 0.000 1.246 93 E HN 0.146 nan 8.360 nan 0.000 0.441 94 A N 0.866 123.687 122.820 0.000 0.000 2.822 94 A HA 0.560 4.880 4.320 0.000 0.000 0.208 94 A C 0.736 178.320 177.584 0.000 0.000 1.653 94 A CA 0.350 52.387 52.037 0.000 0.000 1.521 94 A CB -0.635 18.365 19.000 0.000 0.000 1.031 94 A HN 0.581 nan 8.150 nan 0.000 0.756 95 A N -1.274 121.546 122.820 0.000 0.000 1.708 95 A HA 0.265 4.585 4.320 0.000 0.000 0.204 95 A C 2.315 179.899 177.584 0.000 0.000 0.603 95 A CA 1.642 53.679 52.037 0.000 0.000 1.269 95 A CB -2.117 16.883 19.000 0.000 0.000 1.398 95 A HN 2.492 nan 8.150 nan 0.000 0.707 96 G N 0.567 109.367 108.800 0.000 0.000 2.860 96 G HA2 0.200 4.160 3.960 0.000 0.000 0.347 96 G HA3 0.200 4.160 3.960 0.000 0.000 0.347 96 G C 1.062 175.962 174.900 0.000 0.000 1.146 96 G CA 3.111 48.211 45.100 0.000 0.000 1.064 96 G HN 3.046 nan 8.290 nan 0.000 0.857 97 A N -1.477 121.343 122.820 0.000 0.000 1.856 97 A HA 0.200 4.520 4.320 0.000 0.000 0.234 97 A C -1.235 176.349 177.584 0.000 0.000 1.328 97 A CA 0.916 52.953 52.037 0.000 0.000 0.673 97 A CB -1.617 17.383 19.000 0.000 0.000 1.190 97 A HN 1.424 nan 8.150 nan 0.000 0.248 98 P HA 0.125 nan 4.420 nan 0.000 0.256 98 P C 1.043 178.343 177.300 0.000 0.000 1.189 98 P CA 0.368 63.468 63.100 0.000 0.000 0.808 98 P CB 0.284 31.984 31.700 0.000 0.000 0.793 99 L N 4.397 125.620 121.223 0.000 0.000 1.995 99 L HA -0.044 4.296 4.340 0.000 0.000 0.206 99 L C 2.666 179.536 176.870 0.000 0.000 1.098 99 L CA 0.890 55.730 54.840 0.000 0.000 0.762 99 L CB -0.772 41.287 42.059 0.000 0.000 0.900 99 L HN 0.176 nan 8.230 nan 0.000 0.441 100 I N 0.526 121.096 120.570 0.000 0.000 2.335 100 I HA -0.194 3.976 4.170 0.000 0.000 0.251 100 I C 1.641 177.758 176.117 0.000 0.000 1.129 100 I CA 1.140 62.441 61.300 0.000 0.000 1.402 100 I CB -0.961 37.039 38.000 0.000 0.000 1.069 100 I HN 0.665 nan 8.210 nan 0.000 0.424 101 G N 0.969 109.769 108.800 0.000 0.000 2.233 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.270 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.270 101 G C 0.870 175.771 174.900 0.000 0.000 1.011 101 G CA 0.332 45.432 45.100 0.000 0.000 0.762 101 G HN 0.558 nan 8.290 nan 0.000 0.511 102 G N 0.533 109.333 108.800 0.000 0.000 2.470 102 G HA2 0.278 4.238 3.960 0.000 0.000 0.173 102 G HA3 0.278 4.238 3.960 0.000 0.000 0.173 102 G C 1.385 176.285 174.900 0.000 0.000 1.515 102 G CA 0.768 45.868 45.100 0.000 0.000 0.889 102 G HN 1.565 nan 8.290 nan 0.000 0.467 103 G N -0.348 108.452 108.800 0.000 0.000 3.003 103 G HA2 0.429 4.389 3.960 0.000 0.000 0.266 103 G HA3 0.429 4.389 3.960 0.000 0.000 0.266 103 G C -0.379 174.521 174.900 0.000 0.000 0.755 103 G CA -0.176 44.925 45.100 0.000 0.000 2.061 103 G HN 0.329 nan 8.290 nan 0.000 0.599 104 L N 1.252 122.475 121.223 0.000 0.000 2.635 104 L HA 0.097 4.437 4.340 0.000 0.000 0.251 104 L C 0.311 177.181 176.870 -0.000 0.000 1.056 104 L CA -0.596 54.244 54.840 -0.000 0.000 0.936 104 L CB 1.390 43.449 42.059 0.000 0.000 1.162 104 L HN 0.342 nan 8.230 nan 0.000 0.481 105 S N 1.845 117.544 115.700 -0.000 0.000 2.506 105 S HA 0.562 5.032 4.470 0.000 0.000 0.291 105 S C 0.429 175.029 174.600 -0.000 0.000 1.230 105 S CA 0.239 58.439 58.200 -0.000 0.000 1.107 105 S CB 0.510 63.710 63.200 -0.001 0.000 0.942 105 S HN 0.565 nan 8.310 nan 0.000 0.502 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486