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 3e8h_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.713 176.600 0.188 0.000 1.382 23 E CA 0.000 56.482 56.400 0.136 0.000 0.976 23 E CB 0.000 29.777 29.700 0.129 0.000 0.812 24 F N 2.880 122.887 119.950 0.095 0.000 2.171 24 F HA -0.064 4.464 4.527 0.001 0.000 0.300 24 F C 2.257 178.189 175.800 0.221 0.000 1.090 24 F CA 2.198 60.284 58.000 0.145 0.000 1.293 24 F CB 0.142 39.180 39.000 0.064 0.000 1.013 24 F HN 0.104 nan 8.300 nan 0.000 0.486 25 Q N -0.249 119.681 119.800 0.217 0.000 2.084 25 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 25 Q C 2.312 178.372 176.000 0.099 0.000 0.978 25 Q CA 1.967 57.862 55.803 0.153 0.000 0.844 25 Q CB -0.447 28.390 28.738 0.165 0.000 0.898 25 Q HN 0.364 nan 8.270 nan 0.000 0.426 26 V N 1.143 121.103 119.914 0.075 0.000 2.358 26 V HA -0.240 3.880 4.120 0.001 0.000 0.246 26 V C 2.174 178.265 176.094 -0.006 0.000 1.047 26 V CA 1.450 63.772 62.300 0.037 0.000 1.035 26 V CB -0.495 31.354 31.823 0.043 0.000 0.658 26 V HN 0.341 nan 8.190 nan 0.000 0.452 27 L N -1.244 119.987 121.223 0.014 0.000 2.141 27 L HA -0.157 4.184 4.340 0.001 0.000 0.209 27 L C 2.368 179.120 176.870 -0.196 0.000 1.094 27 L CA 1.560 56.403 54.840 0.005 0.000 0.763 27 L CB -0.564 41.602 42.059 0.178 0.000 0.908 27 L HN 0.371 nan 8.230 nan 0.000 0.437 28 F N 0.357 120.059 119.950 -0.413 0.000 2.084 28 F HA -0.180 4.348 4.527 0.001 0.000 0.296 28 F C 2.258 177.789 175.800 -0.448 0.000 1.111 28 F CA 1.530 59.130 58.000 -0.667 0.000 1.224 28 F CB -0.414 38.316 39.000 -0.450 0.000 0.991 28 F HN -0.269 nan 8.300 nan 0.000 0.471 29 V N 0.903 120.630 119.914 -0.311 0.000 2.343 29 V HA -0.310 3.810 4.120 0.001 0.000 0.247 29 V C 2.569 178.476 176.094 -0.311 0.000 1.051 29 V CA 2.014 64.121 62.300 -0.322 0.000 1.036 29 V CB -0.791 30.971 31.823 -0.101 0.000 0.654 29 V HN 0.388 nan 8.190 nan 0.000 0.451 30 L N -0.424 120.659 121.223 -0.234 0.000 2.083 30 L HA -0.181 4.159 4.340 0.001 0.000 0.209 30 L C 2.608 179.330 176.870 -0.246 0.000 1.083 30 L CA 1.936 56.666 54.840 -0.183 0.000 0.752 30 L CB -0.898 41.092 42.059 -0.115 0.000 0.899 30 L HN 0.359 nan 8.230 nan 0.000 0.433 31 T N -0.052 114.266 114.554 -0.392 0.000 2.777 31 T HA -0.094 4.256 4.350 0.001 0.000 0.266 31 T C 1.966 176.424 174.700 -0.403 0.000 1.040 31 T CA 0.904 62.742 62.100 -0.436 0.000 1.141 31 T CB -0.001 68.425 68.868 -0.736 0.000 0.868 31 T HN 0.073 nan 8.240 nan 0.000 0.444 32 I N 1.305 121.555 120.570 -0.533 0.000 2.179 32 I HA -0.091 4.079 4.170 0.001 0.000 0.242 32 I C 2.346 178.325 176.117 -0.230 0.000 1.088 32 I CA 1.329 62.367 61.300 -0.435 0.000 1.357 32 I CB -1.309 36.342 38.000 -0.581 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.409 33 L N 0.032 121.138 121.223 -0.196 0.000 2.083 33 L HA -0.210 4.131 4.340 0.001 0.000 0.209 33 L C 2.543 179.396 176.870 -0.029 0.000 1.083 33 L CA 1.471 56.254 54.840 -0.095 0.000 0.752 33 L CB -0.962 41.049 42.059 -0.081 0.000 0.899 33 L HN 0.237 nan 8.230 nan 0.000 0.433 34 T N 0.154 114.686 114.554 -0.037 0.000 2.777 34 T HA -0.115 4.235 4.350 0.001 0.000 0.266 34 T C 1.967 176.768 174.700 0.169 0.000 1.040 34 T CA 1.104 63.242 62.100 0.064 0.000 1.141 34 T CB -0.169 68.680 68.868 -0.030 0.000 0.868 34 T HN 0.196 nan 8.240 nan 0.000 0.444 35 L N 0.244 121.500 121.223 0.056 0.000 2.141 35 L HA 0.029 4.369 4.340 0.001 0.000 0.209 35 L C 2.398 179.331 176.870 0.105 0.000 1.094 35 L CA 0.983 55.887 54.840 0.106 0.000 0.763 35 L CB -0.537 41.517 42.059 -0.008 0.000 0.908 35 L HN 0.275 nan 8.230 nan 0.000 0.437 36 I N -0.970 119.623 120.570 0.039 0.000 2.252 36 I HA -0.291 3.879 4.170 0.001 0.000 0.245 36 I C 2.823 178.970 176.117 0.050 0.000 1.102 36 I CA 1.219 62.536 61.300 0.027 0.000 1.385 36 I CB -0.232 37.763 38.000 -0.009 0.000 1.064 36 I HN 0.208 nan 8.210 nan 0.000 0.414 37 S N 0.772 116.521 115.700 0.081 0.000 2.368 37 S HA -0.136 4.334 4.470 0.001 0.000 0.225 37 S C 2.109 176.726 174.600 0.028 0.000 1.030 37 S CA 1.687 59.935 58.200 0.080 0.000 0.999 37 S CB -0.574 62.715 63.200 0.148 0.000 0.844 37 S HN 0.554 nan 8.310 nan 0.000 0.459 38 G N 0.124 108.968 108.800 0.072 0.000 2.408 38 G HA2 -0.131 3.830 3.960 0.001 0.000 0.217 38 G HA3 -0.131 3.830 3.960 0.001 0.000 0.217 38 G C 1.504 176.486 174.900 0.136 0.000 1.150 38 G CA 1.405 46.486 45.100 -0.032 0.000 0.776 38 G HN 0.552 nan 8.290 nan 0.000 0.542 39 T N 1.404 116.045 114.554 0.146 0.000 2.708 39 T HA -0.073 4.277 4.350 0.001 0.000 0.266 39 T C 2.380 177.094 174.700 0.024 0.000 1.037 39 T CA 1.075 63.246 62.100 0.118 0.000 1.146 39 T CB -0.159 68.755 68.868 0.076 0.000 0.865 39 T HN 0.249 nan 8.240 nan 0.000 0.435 40 I N 0.101 120.656 120.570 -0.025 0.000 2.202 40 I HA -0.107 4.064 4.170 0.001 0.000 0.242 40 I C 2.116 178.112 176.117 -0.202 0.000 1.091 40 I CA 1.242 62.490 61.300 -0.086 0.000 1.368 40 I CB -0.377 37.586 38.000 -0.061 0.000 1.058 40 I HN 0.144 nan 8.210 nan 0.000 0.410 41 F N 1.266 120.948 119.950 -0.446 0.000 2.069 41 F HA -0.299 4.227 4.527 -0.001 0.000 0.298 41 F C 2.359 177.743 175.800 -0.695 0.000 1.113 41 F CA 1.774 59.300 58.000 -0.791 0.000 1.214 41 F CB -0.627 37.432 39.000 -1.567 0.000 0.978 41 F HN -0.029 nan 8.300 nan 0.000 0.474 42 Y N 0.262 120.396 120.300 -0.277 0.000 2.293 42 Y HA -0.198 4.353 4.550 0.002 0.000 0.291 42 Y C 2.869 178.582 175.900 -0.311 0.000 1.137 42 Y CA 1.146 59.088 58.100 -0.265 0.000 1.202 42 Y CB -0.776 37.673 38.460 -0.018 0.000 0.990 42 Y HN 0.186 nan 8.280 nan 0.000 0.537 43 S N -1.649 113.976 115.700 -0.125 0.000 2.406 43 S HA -0.125 4.346 4.470 0.001 0.000 0.228 43 S C 1.781 176.262 174.600 -0.199 0.000 1.020 43 S CA 1.401 59.520 58.200 -0.136 0.000 0.965 43 S CB -0.706 62.439 63.200 -0.091 0.000 0.798 43 S HN 0.328 nan 8.310 nan 0.000 0.488 44 T N 2.006 116.381 114.554 -0.299 0.000 2.814 44 T HA 0.136 4.486 4.350 0.001 0.000 0.254 44 T C 1.931 176.411 174.700 -0.367 0.000 1.037 44 T CA 1.180 63.097 62.100 -0.305 0.000 1.143 44 T CB -0.372 68.304 68.868 -0.320 0.000 0.866 44 T HN 0.254 nan 8.240 nan 0.000 0.431 45 V N 1.449 120.976 119.914 -0.645 0.000 2.535 45 V HA 0.032 4.153 4.120 0.001 0.000 0.246 45 V C 2.217 178.102 176.094 -0.348 0.000 1.045 45 V CA 1.223 63.151 62.300 -0.620 0.000 1.058 45 V CB -0.289 30.755 31.823 -1.298 0.000 0.689 45 V HN 0.368 nan 8.190 nan 0.000 0.461 46 E N -0.085 119.938 120.200 -0.296 0.000 2.474 46 E HA 0.185 4.535 4.350 0.001 0.000 0.195 46 E C 1.693 178.248 176.600 -0.074 0.000 1.039 46 E CA 0.708 57.075 56.400 -0.056 0.000 0.881 46 E CB 0.456 30.251 29.700 0.158 0.000 0.970 46 E HN 0.587 nan 8.360 nan 0.000 0.486 47 G N 2.003 110.722 108.800 -0.135 0.000 2.198 47 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 47 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 47 G C 0.302 175.124 174.900 -0.130 0.000 1.025 47 G CA 0.391 45.422 45.100 -0.115 0.000 0.769 47 G HN 0.203 nan 8.290 nan 0.000 0.507 48 L N -0.492 120.627 121.223 -0.172 0.000 2.418 48 L HA 0.436 4.777 4.340 0.001 0.000 0.265 48 L C 1.498 178.288 176.870 -0.133 0.000 1.143 48 L CA -0.930 53.784 54.840 -0.210 0.000 0.809 48 L CB 0.551 42.418 42.059 -0.320 0.000 1.124 48 L HN 0.146 nan 8.230 nan 0.000 0.456 49 R N 2.135 122.563 120.500 -0.119 0.000 2.590 49 R HA 0.040 4.380 4.340 0.001 0.000 0.274 49 R C -1.540 174.725 176.300 -0.059 0.000 1.061 49 R CA -1.284 54.770 56.100 -0.078 0.000 1.081 49 R CB 0.140 30.398 30.300 -0.070 0.000 0.984 49 R HN 0.365 nan 8.270 nan 0.000 0.448 50 P HA -0.248 nan 4.420 nan 0.000 0.218 50 P C 1.106 178.414 177.300 0.012 0.000 1.154 50 P CA 1.155 64.248 63.100 -0.012 0.000 0.872 50 P CB 0.072 31.764 31.700 -0.012 0.000 0.790 51 I N -0.547 120.027 120.570 0.007 0.000 2.394 51 I HA -0.190 3.980 4.170 0.001 0.000 0.251 51 I C 1.322 177.472 176.117 0.055 0.000 1.136 51 I CA 1.832 63.151 61.300 0.032 0.000 1.425 51 I CB -0.787 37.221 38.000 0.014 0.000 1.079 51 I HN -0.168 nan 8.210 nan 0.000 0.425 52 D N 0.625 121.026 120.400 0.001 0.000 2.183 52 D HA -0.027 4.613 4.640 0.001 0.000 0.203 52 D C 2.251 178.572 176.300 0.036 0.000 0.969 52 D CA 1.333 55.325 54.000 -0.013 0.000 0.842 52 D CB -0.179 40.539 40.800 -0.137 0.000 0.957 52 D HN 0.458 nan 8.370 nan 0.000 0.484 53 A N 0.734 123.568 122.820 0.023 0.000 1.930 53 A HA -0.111 4.209 4.320 0.001 0.000 0.217 53 A C 2.127 179.834 177.584 0.206 0.000 1.175 53 A CA 0.847 52.949 52.037 0.109 0.000 0.627 53 A CB -0.581 18.489 19.000 0.116 0.000 0.815 53 A HN 0.240 nan 8.150 nan 0.000 0.443 54 L N -1.674 119.643 121.223 0.157 0.000 2.056 54 L HA -0.103 4.238 4.340 0.001 0.000 0.207 54 L C 2.277 179.240 176.870 0.154 0.000 1.078 54 L CA 2.293 57.223 54.840 0.150 0.000 0.749 54 L CB -0.919 41.203 42.059 0.105 0.000 0.901 54 L HN 0.505 nan 8.230 nan 0.000 0.433 55 Y N -0.870 119.468 120.300 0.062 0.000 2.128 55 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 55 Y C 2.371 178.317 175.900 0.075 0.000 1.154 55 Y CA 2.224 60.357 58.100 0.055 0.000 1.149 55 Y CB -0.587 37.899 38.460 0.044 0.000 0.976 55 Y HN 0.293 nan 8.280 nan 0.000 0.505 56 F N 0.326 120.332 119.950 0.094 0.000 2.171 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 56 F C 2.426 178.199 175.800 -0.045 0.000 1.090 56 F CA 1.928 59.915 58.000 -0.022 0.000 1.293 56 F CB -0.729 38.169 39.000 -0.170 0.000 1.013 56 F HN 0.001 nan 8.300 nan 0.000 0.486 57 S N -0.313 115.416 115.700 0.048 0.000 2.368 57 S HA -0.156 4.315 4.470 0.001 0.000 0.225 57 S C 2.225 176.815 174.600 -0.017 0.000 1.030 57 S CA 1.324 59.634 58.200 0.183 0.000 0.999 57 S CB -0.612 62.835 63.200 0.411 0.000 0.844 57 S HN 0.244 nan 8.310 nan 0.000 0.459 58 V N 2.157 122.009 119.914 -0.103 0.000 2.270 58 V HA -0.144 3.977 4.120 0.001 0.000 0.245 58 V C 2.526 178.455 176.094 -0.275 0.000 1.043 58 V CA 1.787 63.977 62.300 -0.183 0.000 1.014 58 V CB -0.931 30.779 31.823 -0.188 0.000 0.645 58 V HN 0.573 nan 8.190 nan 0.000 0.447 59 V N -2.442 117.233 119.914 -0.399 0.000 2.759 59 V HA -0.172 3.949 4.120 0.001 0.000 0.256 59 V C 2.100 178.018 176.094 -0.293 0.000 1.080 59 V CA 2.326 64.412 62.300 -0.357 0.000 1.101 59 V CB -1.240 30.332 31.823 -0.418 0.000 0.698 59 V HN 0.533 nan 8.190 nan 0.000 0.477 60 T N 1.293 115.613 114.554 -0.390 0.000 2.732 60 T HA 0.115 4.465 4.350 0.001 0.000 0.261 60 T C 1.854 176.421 174.700 -0.221 0.000 1.040 60 T CA 1.875 63.759 62.100 -0.359 0.000 1.145 60 T CB -0.324 68.226 68.868 -0.530 0.000 0.866 60 T HN 0.422 nan 8.240 nan 0.000 0.427 61 L N 1.534 122.621 121.223 -0.228 0.000 2.291 61 L HA -0.026 4.314 4.340 0.001 0.000 0.214 61 L C 2.658 179.435 176.870 -0.156 0.000 1.120 61 L CA 1.250 55.955 54.840 -0.226 0.000 0.799 61 L CB -0.924 40.948 42.059 -0.312 0.000 0.925 61 L HN 0.441 nan 8.230 nan 0.000 0.446 62 T N -4.946 109.497 114.554 -0.184 0.000 3.129 62 T HA -0.020 4.331 4.350 0.001 0.000 0.251 62 T C 1.206 175.979 174.700 0.121 0.000 1.117 62 T CA 0.698 62.676 62.100 -0.204 0.000 1.034 62 T CB -0.234 68.487 68.868 -0.244 0.000 0.968 62 T HN 0.465 nan 8.240 nan 0.000 0.526 63 T N -1.516 113.070 114.554 0.053 0.000 6.157 63 T HA -0.264 4.087 4.350 0.001 0.000 0.281 63 T C 1.091 175.796 174.700 0.010 0.000 2.039 63 T CA 0.760 62.883 62.100 0.037 0.000 3.312 63 T CB -2.728 66.186 68.868 0.077 0.000 1.589 63 T HN 0.362 nan 8.240 nan 0.000 1.129 64 V N 1.403 121.307 119.914 -0.016 0.000 2.307 64 V HA 0.378 4.499 4.120 0.001 0.000 0.245 64 V C 2.216 178.299 176.094 -0.018 0.000 1.045 64 V CA 2.067 64.358 62.300 -0.015 0.000 1.024 64 V CB -1.368 30.429 31.823 -0.043 0.000 0.651 64 V HN 2.029 nan 8.190 nan 0.000 0.449 65 G N 0.256 109.022 108.800 -0.057 0.000 2.705 65 G HA2 -0.151 3.809 3.960 0.001 0.000 0.686 65 G HA3 -0.151 3.809 3.960 0.001 0.000 0.686 65 G C -0.908 174.022 174.900 0.049 0.000 1.285 65 G CA -0.079 45.006 45.100 -0.026 0.000 0.800 65 G HN 0.516 nan 8.290 nan 0.000 0.611 66 D N -0.279 120.209 120.400 0.148 0.000 2.192 66 D HA 0.608 5.248 4.640 0.001 0.000 0.246 66 D C 1.358 177.792 176.300 0.224 0.000 1.042 66 D CA 0.613 54.779 54.000 0.278 0.000 0.847 66 D CB 1.098 42.202 40.800 0.507 0.000 1.186 66 D HN 0.783 nan 8.370 nan 0.000 0.461 67 G N 2.626 111.536 108.800 0.183 0.000 2.920 67 G HA2 -0.096 3.864 3.960 0.001 0.000 0.208 67 G HA3 -0.096 3.864 3.960 0.001 0.000 0.208 67 G C 0.845 175.815 174.900 0.118 0.000 1.159 67 G CA 0.142 45.318 45.100 0.127 0.000 0.784 67 G HN 0.516 nan 8.290 nan 0.000 0.535 68 N N -1.475 117.319 118.700 0.157 0.000 2.557 68 N HA 0.212 4.952 4.740 0.001 0.000 0.217 68 N C -0.294 175.308 175.510 0.153 0.000 1.062 68 N CA -0.474 52.654 53.050 0.130 0.000 0.863 68 N CB 0.494 39.050 38.487 0.114 0.000 1.390 68 N HN 0.206 nan 8.380 nan 0.000 0.445 69 F N 1.302 121.278 119.950 0.043 0.000 2.421 69 F HA 0.608 5.135 4.527 -0.000 0.000 0.337 69 F C -0.681 175.091 175.800 -0.046 0.000 1.105 69 F CA -0.473 57.493 58.000 -0.057 0.000 1.049 69 F CB 1.164 40.055 39.000 -0.182 0.000 1.139 69 F HN -0.244 nan 8.300 nan 0.000 0.479 70 S N 6.325 121.382 115.700 -1.072 0.000 2.541 70 S HA 0.453 4.924 4.470 0.001 0.000 0.280 70 S C -2.809 171.030 174.600 -1.269 0.000 1.112 70 S CA -1.240 56.511 58.200 -0.748 0.000 0.925 70 S CB 2.164 65.189 63.200 -0.293 0.000 1.067 70 S HN 0.450 nan 8.310 nan 0.000 0.479 71 P HA 0.058 nan 4.420 nan 0.000 0.264 71 P C -0.355 176.807 177.300 -0.231 0.000 1.183 71 P CA 0.238 63.133 63.100 -0.341 0.000 0.763 71 P CB 0.535 32.324 31.700 0.148 0.000 0.807 72 Q N 0.347 120.078 119.800 -0.116 0.000 2.396 72 Q HA 0.054 4.394 4.340 0.001 0.000 0.209 72 Q C 0.889 176.907 176.000 0.030 0.000 0.906 72 Q CA 0.550 56.322 55.803 -0.052 0.000 0.927 72 Q CB 0.091 28.815 28.738 -0.024 0.000 1.069 72 Q HN 0.602 nan 8.270 nan 0.000 0.523 73 T N -1.827 112.777 114.554 0.083 0.000 2.928 73 T HA 0.178 4.528 4.350 0.001 0.000 0.284 73 T C 0.323 175.128 174.700 0.174 0.000 1.008 73 T CA -0.728 61.446 62.100 0.124 0.000 1.057 73 T CB 1.542 70.497 68.868 0.146 0.000 1.018 73 T HN -0.201 nan 8.240 nan 0.000 0.493 74 D N 0.201 120.705 120.400 0.174 0.000 2.178 74 D HA -0.031 4.609 4.640 0.001 0.000 0.202 74 D C 1.396 177.882 176.300 0.311 0.000 0.974 74 D CA 0.860 54.974 54.000 0.189 0.000 0.841 74 D CB -0.290 40.589 40.800 0.133 0.000 0.953 74 D HN 0.675 nan 8.370 nan 0.000 0.478 75 F N 1.097 121.138 119.950 0.152 0.000 2.134 75 F HA -0.155 4.372 4.527 0.001 0.000 0.299 75 F C 2.250 178.269 175.800 0.365 0.000 1.097 75 F CA 1.097 59.230 58.000 0.222 0.000 1.264 75 F CB 0.089 39.203 39.000 0.190 0.000 1.001 75 F HN 0.013 nan 8.300 nan 0.000 0.479 76 G N 0.330 109.398 108.800 0.447 0.000 2.422 76 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 76 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 76 G C 1.555 176.719 174.900 0.439 0.000 1.146 76 G CA 0.683 46.067 45.100 0.474 0.000 0.769 76 G HN 0.301 nan 8.290 nan 0.000 0.547 77 K N -0.134 120.463 120.400 0.328 0.000 2.057 77 K HA 0.121 4.441 4.320 0.001 0.000 0.206 77 K C 2.403 179.157 176.600 0.257 0.000 1.050 77 K CA 0.779 57.225 56.287 0.264 0.000 0.935 77 K CB -0.185 32.424 32.500 0.183 0.000 0.715 77 K HN 0.304 nan 8.250 nan 0.000 0.439 78 I N 0.327 121.061 120.570 0.273 0.000 2.202 78 I HA -0.258 3.912 4.170 0.001 0.000 0.242 78 I C 2.245 178.483 176.117 0.201 0.000 1.091 78 I CA 1.104 62.542 61.300 0.230 0.000 1.368 78 I CB -0.242 37.906 38.000 0.247 0.000 1.058 78 I HN 0.068 nan 8.210 nan 0.000 0.410 79 F N 1.841 121.819 119.950 0.046 0.000 2.126 79 F HA -0.264 4.263 4.527 -0.001 0.000 0.299 79 F C 2.535 178.276 175.800 -0.098 0.000 1.096 79 F CA 2.123 59.979 58.000 -0.240 0.000 1.255 79 F CB -0.583 37.776 39.000 -1.069 0.000 0.997 79 F HN -0.059 nan 8.300 nan 0.000 0.479 80 T N 1.558 116.263 114.554 0.251 0.000 2.746 80 T HA -0.190 4.160 4.350 0.001 0.000 0.267 80 T C 2.098 176.895 174.700 0.163 0.000 1.039 80 T CA 1.932 64.239 62.100 0.345 0.000 1.142 80 T CB -0.491 68.691 68.868 0.524 0.000 0.866 80 T HN 0.297 nan 8.240 nan 0.000 0.444 81 I N 0.710 121.367 120.570 0.144 0.000 2.127 81 I HA -0.161 4.009 4.170 0.001 0.000 0.241 81 I C 2.287 178.509 176.117 0.174 0.000 1.075 81 I CA 1.350 62.745 61.300 0.158 0.000 1.334 81 I CB -0.414 37.697 38.000 0.186 0.000 1.040 81 I HN 0.198 nan 8.210 nan 0.000 0.405 82 L N -0.757 120.501 121.223 0.058 0.000 2.056 82 L HA -0.252 4.088 4.340 0.001 0.000 0.207 82 L C 2.656 179.497 176.870 -0.049 0.000 1.078 82 L CA 1.545 56.394 54.840 0.015 0.000 0.749 82 L CB -0.809 41.192 42.059 -0.096 0.000 0.901 82 L HN 0.259 nan 8.230 nan 0.000 0.433 83 Y N 0.760 120.802 120.300 -0.430 0.000 2.165 83 Y HA -0.299 4.252 4.550 0.001 0.000 0.286 83 Y C 2.541 178.332 175.900 -0.182 0.000 1.155 83 Y CA 1.468 59.303 58.100 -0.441 0.000 1.164 83 Y CB 0.052 38.141 38.460 -0.617 0.000 0.978 83 Y HN 0.021 nan 8.280 nan 0.000 0.513 84 I N -0.886 119.620 120.570 -0.107 0.000 2.142 84 I HA -0.355 3.816 4.170 0.001 0.000 0.240 84 I C 1.923 177.893 176.117 -0.244 0.000 1.078 84 I CA 1.481 62.642 61.300 -0.231 0.000 1.343 84 I CB -0.511 37.335 38.000 -0.257 0.000 1.046 84 I HN 0.162 nan 8.210 nan 0.000 0.405 85 F N 0.633 120.530 119.950 -0.089 0.000 2.171 85 F HA -0.178 4.349 4.527 0.000 0.000 0.300 85 F C 2.299 178.048 175.800 -0.085 0.000 1.090 85 F CA 1.484 59.441 58.000 -0.072 0.000 1.293 85 F CB -0.402 38.565 39.000 -0.055 0.000 1.013 85 F HN -0.019 nan 8.300 nan 0.000 0.486 86 I N -1.365 119.241 120.570 0.060 0.000 2.584 86 I HA -0.052 4.119 4.170 0.001 0.000 0.255 86 I C 2.551 178.618 176.117 -0.083 0.000 1.145 86 I CA 1.159 62.455 61.300 -0.007 0.000 1.462 86 I CB -0.798 37.190 38.000 -0.020 0.000 1.102 86 I HN 0.130 nan 8.210 nan 0.000 0.433 87 G N 0.710 109.388 108.800 -0.204 0.000 2.539 87 G HA2 0.023 3.983 3.960 0.001 0.000 0.215 87 G HA3 0.023 3.983 3.960 0.001 0.000 0.215 87 G C 1.667 176.461 174.900 -0.176 0.000 1.141 87 G CA -0.016 44.919 45.100 -0.275 0.000 0.806 87 G HN 0.175 nan 8.290 nan 0.000 0.533 88 I N 1.554 122.048 120.570 -0.126 0.000 2.163 88 I HA -0.171 4.000 4.170 0.001 0.000 0.243 88 I C 3.066 179.266 176.117 0.138 0.000 1.085 88 I CA 1.314 62.627 61.300 0.022 0.000 1.347 88 I CB -0.483 37.512 38.000 -0.008 0.000 1.044 88 I HN 0.251 nan 8.210 nan 0.000 0.408 89 G N 1.137 109.976 108.800 0.065 0.000 2.446 89 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 89 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 89 G C 1.638 176.596 174.900 0.097 0.000 1.168 89 G CA 1.010 46.159 45.100 0.082 0.000 0.771 89 G HN 0.309 nan 8.290 nan 0.000 0.551 90 L N 0.836 122.084 121.223 0.042 0.000 1.994 90 L HA -0.002 4.338 4.340 0.001 0.000 0.208 90 L C 2.882 179.781 176.870 0.049 0.000 1.071 90 L CA 1.644 56.502 54.840 0.031 0.000 0.745 90 L CB -0.821 41.221 42.059 -0.029 0.000 0.892 90 L HN 0.074 nan 8.230 nan 0.000 0.431 91 V N -0.329 119.575 119.914 -0.017 0.000 2.282 91 V HA -0.319 3.802 4.120 0.001 0.000 0.249 91 V C 2.389 178.445 176.094 -0.063 0.000 1.057 91 V CA 2.318 64.570 62.300 -0.079 0.000 1.032 91 V CB -0.820 30.862 31.823 -0.235 0.000 0.645 91 V HN 0.414 nan 8.190 nan 0.000 0.447 92 F N 0.921 120.901 119.950 0.051 0.000 2.407 92 F HA 0.085 4.613 4.527 0.000 0.000 0.299 92 F C 2.264 178.125 175.800 0.101 0.000 1.097 92 F CA 1.126 59.161 58.000 0.058 0.000 1.422 92 F CB -0.886 38.116 39.000 0.003 0.000 1.067 92 F HN 0.188 nan 8.300 nan 0.000 0.539 93 G N -0.802 108.149 108.800 0.251 0.000 2.403 93 G HA2 -0.281 3.679 3.960 0.001 0.000 0.216 93 G HA3 -0.281 3.679 3.960 0.001 0.000 0.216 93 G C 1.640 176.692 174.900 0.254 0.000 1.154 93 G CA 0.466 45.705 45.100 0.230 0.000 0.784 93 G HN 0.409 nan 8.290 nan 0.000 0.538 94 F N 1.106 121.096 119.950 0.067 0.000 2.113 94 F HA 0.075 4.602 4.527 0.001 0.000 0.297 94 F C 2.411 178.265 175.800 0.090 0.000 1.103 94 F CA 1.063 59.082 58.000 0.031 0.000 1.248 94 F CB -0.011 38.956 39.000 -0.055 0.000 0.999 94 F HN 0.065 nan 8.300 nan 0.000 0.475 95 I N -0.084 120.451 120.570 -0.060 0.000 2.286 95 I HA -0.320 3.851 4.170 0.001 0.000 0.248 95 I C 2.420 178.518 176.117 -0.032 0.000 1.115 95 I CA 1.672 62.886 61.300 -0.142 0.000 1.392 95 I CB -0.747 37.219 38.000 -0.056 0.000 1.065 95 I HN 0.262 nan 8.210 nan 0.000 0.418 96 H N 1.782 120.857 119.070 0.009 0.000 2.352 96 H HA -0.153 4.403 4.556 0.000 0.000 0.299 96 H C 2.061 177.391 175.328 0.004 0.000 1.097 96 H CA 1.719 57.787 56.048 0.034 0.000 1.311 96 H CB 0.163 29.969 29.762 0.074 0.000 1.377 96 H HN -0.007 nan 8.280 nan 0.000 0.504 97 K N 0.018 120.358 120.400 -0.101 0.000 2.167 97 K HA -0.034 4.286 4.320 0.001 0.000 0.203 97 K C 2.248 178.797 176.600 -0.086 0.000 1.052 97 K CA 0.677 56.899 56.287 -0.108 0.000 0.956 97 K CB -0.612 31.954 32.500 0.110 0.000 0.735 97 K HN 0.299 nan 8.250 nan 0.000 0.451 98 L N 1.096 122.250 121.223 -0.114 0.000 2.131 98 L HA -0.084 4.256 4.340 0.001 0.000 0.210 98 L C 1.952 178.711 176.870 -0.185 0.000 1.092 98 L CA 1.815 56.572 54.840 -0.139 0.000 0.759 98 L CB -0.493 41.359 42.059 -0.345 0.000 0.903 98 L HN 0.123 nan 8.230 nan 0.000 0.435 99 A N -1.979 120.744 122.820 -0.161 0.000 1.997 99 A HA 0.102 4.422 4.320 0.001 0.000 0.212 99 A C 2.064 179.561 177.584 -0.145 0.000 1.178 99 A CA 1.075 53.035 52.037 -0.127 0.000 0.698 99 A CB -0.436 18.519 19.000 -0.074 0.000 0.842 99 A HN 0.240 nan 8.150 nan 0.000 0.458 100 V N 0.640 120.433 119.914 -0.202 0.000 2.599 100 V HA -0.054 4.067 4.120 0.001 0.000 0.245 100 V C 1.293 177.286 176.094 -0.168 0.000 1.046 100 V CA 1.518 63.698 62.300 -0.200 0.000 1.065 100 V CB -0.509 31.120 31.823 -0.323 0.000 0.703 100 V HN 0.526 nan 8.190 nan 0.000 0.464 101 N N -0.833 117.757 118.700 -0.184 0.000 2.203 101 N HA 0.187 4.928 4.740 0.001 0.000 0.207 101 N C 0.762 176.123 175.510 -0.247 0.000 1.130 101 N CA 0.390 53.337 53.050 -0.170 0.000 0.861 101 N CB 1.940 40.354 38.487 -0.121 0.000 1.005 101 N HN 0.353 nan 8.380 nan 0.000 0.507 102 V N -0.596 119.149 119.914 -0.281 0.000 3.245 102 V HA 0.066 4.187 4.120 0.001 0.000 0.246 102 V C 1.660 177.618 176.094 -0.226 0.000 1.487 102 V CA 0.313 62.407 62.300 -0.344 0.000 1.154 102 V CB 0.835 32.299 31.823 -0.597 0.000 0.971 102 V HN -0.010 nan 8.190 nan 0.000 0.443 103 Q N 0.260 119.953 119.800 -0.179 0.000 2.304 103 Q HA 0.107 4.448 4.340 0.001 0.000 0.204 103 Q C 1.881 177.823 176.000 -0.097 0.000 0.936 103 Q CA 1.214 56.944 55.803 -0.123 0.000 0.878 103 Q CB -0.037 28.640 28.738 -0.100 0.000 0.983 103 Q HN 0.423 nan 8.270 nan 0.000 0.516 104 L N 1.014 122.178 121.223 -0.099 0.000 1.970 104 L HA -0.045 4.295 4.340 0.001 0.000 0.212 104 L C -1.068 175.759 176.870 -0.072 0.000 1.071 104 L CA 2.123 56.917 54.840 -0.077 0.000 0.751 104 L CB -1.391 40.622 42.059 -0.077 0.000 0.889 104 L HN 0.136 nan 8.230 nan 0.000 0.432 105 P HA -0.209 nan 4.420 nan 0.000 0.214 105 P C 2.016 179.276 177.300 -0.066 0.000 1.163 105 P CA 2.157 65.213 63.100 -0.073 0.000 0.889 105 P CB -0.192 31.455 31.700 -0.088 0.000 0.790 106 S N -1.894 113.759 115.700 -0.077 0.000 2.462 106 S HA -0.144 4.327 4.470 0.001 0.000 0.243 106 S C 1.633 176.202 174.600 -0.051 0.000 1.003 106 S CA 1.086 59.246 58.200 -0.066 0.000 0.970 106 S CB -0.938 62.217 63.200 -0.075 0.000 0.762 106 S HN -0.016 nan 8.310 nan 0.000 0.510 107 I N -0.647 119.893 120.570 -0.050 0.000 2.947 107 I HA 0.084 4.255 4.170 0.001 0.000 0.263 107 I C 1.984 178.080 176.117 -0.034 0.000 1.130 107 I CA 0.139 61.416 61.300 -0.039 0.000 1.448 107 I CB -0.278 37.700 38.000 -0.038 0.000 1.222 107 I HN 0.235 nan 8.210 nan 0.000 0.453 108 L N 0.824 122.024 121.223 -0.038 0.000 2.012 108 L HA -0.177 4.164 4.340 0.001 0.000 0.210 108 L C 2.491 179.343 176.870 -0.029 0.000 1.073 108 L CA 2.016 56.836 54.840 -0.032 0.000 0.748 108 L CB -0.520 41.517 42.059 -0.035 0.000 0.891 108 L HN 0.082 nan 8.230 nan 0.000 0.431 109 S N -0.687 114.993 115.700 -0.033 0.000 2.428 109 S HA -0.121 4.349 4.470 0.001 0.000 0.230 109 S C 1.687 176.271 174.600 -0.026 0.000 1.014 109 S CA 1.081 59.264 58.200 -0.030 0.000 0.957 109 S CB -0.508 62.671 63.200 -0.034 0.000 0.784 109 S HN 0.549 nan 8.310 nan 0.000 0.499 110 N N 1.045 119.728 118.700 -0.028 0.000 2.515 110 N HA 0.077 4.817 4.740 0.001 0.000 0.185 110 N C 0.998 176.496 175.510 -0.020 0.000 1.109 110 N CA 0.353 53.389 53.050 -0.024 0.000 0.903 110 N CB -0.121 38.350 38.487 -0.026 0.000 0.969 110 N HN 0.189 nan 8.380 nan 0.000 0.450 111 L N 0.414 121.625 121.223 -0.020 0.000 2.592 111 L HA 0.262 4.602 4.340 0.001 0.000 0.227 111 L C -0.287 176.574 176.870 -0.015 0.000 1.127 111 L CA 0.235 55.066 54.840 -0.016 0.000 0.884 111 L CB -0.255 41.794 42.059 -0.016 0.000 1.065 111 L HN -0.044 nan 8.230 nan 0.000 0.457 112 V N 1.879 121.784 119.914 -0.016 0.000 2.389 112 V HA 0.187 4.308 4.120 0.001 0.000 0.264 112 V C -1.182 174.905 176.094 -0.012 0.000 1.049 112 V CA -1.329 60.963 62.300 -0.014 0.000 0.932 112 V CB 0.355 32.169 31.823 -0.015 0.000 1.011 112 V HN 0.271 nan 8.190 nan 0.000 0.475 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726