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 3d21_1_A DATA FIRST_RESID 24 DATA SEQUENCE GNVHLITTKE RWDQKLSEAS RDGKIVLANF SARWCGPCKQ IAPYYIELSE DATA SEQUENCE NYPSLMFLVI DVDELSDFSA SWEIKATPTF FFLRDGQQVD KLVGANKPEL DATA SEQUENCE HKKITAILDS L 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 24 G C 0.000 174.765 174.900 -0.225 0.000 0.946 24 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 25 N N -0.481 118.057 118.700 -0.270 0.000 2.280 25 N HA 0.205 4.938 4.740 -0.011 0.000 0.192 25 N C 0.263 175.494 175.510 -0.464 0.000 1.109 25 N CA 0.036 52.884 53.050 -0.336 0.000 0.855 25 N CB 1.463 39.800 38.487 -0.251 0.000 0.974 25 N HN 0.259 nan 8.380 nan 0.000 0.482 26 V N 1.536 121.195 119.914 -0.426 0.000 2.370 26 V HA 0.196 4.309 4.120 -0.011 0.000 0.279 26 V C -0.652 175.233 176.094 -0.348 0.000 1.029 26 V CA -0.642 61.509 62.300 -0.247 0.000 0.870 26 V CB 0.739 32.522 31.823 -0.068 0.000 0.984 26 V HN 0.259 nan 8.190 nan 0.000 0.451 27 H N 4.251 123.361 119.070 0.066 0.000 2.488 27 H HA 0.529 5.078 4.556 -0.011 0.000 0.322 27 H C -0.391 174.962 175.328 0.042 0.000 1.078 27 H CA -0.657 55.413 56.048 0.037 0.000 1.260 27 H CB 1.408 31.180 29.762 0.017 0.000 1.425 27 H HN 0.506 nan 8.280 nan 0.000 0.471 28 L N 4.529 125.819 121.223 0.111 0.000 2.290 28 L HA 0.266 4.599 4.340 -0.011 0.000 0.284 28 L C -1.030 175.867 176.870 0.046 0.000 1.078 28 L CA -0.250 54.623 54.840 0.055 0.000 0.815 28 L CB 0.170 42.240 42.059 0.020 0.000 1.162 28 L HN 0.561 nan 8.230 nan 0.000 0.435 29 I N 5.107 125.688 120.570 0.018 0.000 2.336 29 I HA 0.321 4.484 4.170 -0.011 0.000 0.292 29 I C 0.954 177.047 176.117 -0.039 0.000 0.991 29 I CA -0.140 61.160 61.300 -0.000 0.000 1.227 29 I CB 1.017 39.035 38.000 0.030 0.000 1.366 29 I HN 0.795 nan 8.210 nan 0.000 0.466 30 T N -0.114 114.418 114.554 -0.036 0.000 2.958 30 T HA 0.095 4.438 4.350 -0.011 0.000 0.256 30 T C 0.705 175.371 174.700 -0.055 0.000 0.983 30 T CA -0.067 62.012 62.100 -0.035 0.000 0.924 30 T CB 0.466 69.327 68.868 -0.012 0.000 1.136 30 T HN 0.534 nan 8.240 nan 0.000 0.506 31 T N 0.740 115.252 114.554 -0.070 0.000 2.893 31 T HA 0.412 4.755 4.350 -0.011 0.000 0.293 31 T C 0.696 175.318 174.700 -0.131 0.000 1.027 31 T CA -0.703 61.348 62.100 -0.081 0.000 0.988 31 T CB 1.720 70.565 68.868 -0.038 0.000 1.043 31 T HN -0.144 nan 8.240 nan 0.000 0.461 32 K N 2.064 122.361 120.400 -0.171 0.000 2.113 32 K HA -0.160 4.153 4.320 -0.011 0.000 0.208 32 K C 1.770 178.358 176.600 -0.020 0.000 1.047 32 K CA 2.258 58.433 56.287 -0.187 0.000 0.928 32 K CB -0.160 32.270 32.500 -0.116 0.000 0.716 32 K HN 0.839 nan 8.250 nan 0.000 0.446 33 E N 0.508 120.703 120.200 -0.008 0.000 2.072 33 E HA -0.185 4.158 4.350 -0.011 0.000 0.191 33 E C 2.098 178.706 176.600 0.013 0.000 0.985 33 E CA 1.455 57.864 56.400 0.014 0.000 0.801 33 E CB -0.163 29.539 29.700 0.003 0.000 0.750 33 E HN 0.241 nan 8.360 nan 0.000 0.452 34 R N -0.298 120.203 120.500 0.001 0.000 2.075 34 R HA -0.120 4.214 4.340 -0.011 0.000 0.232 34 R C 2.304 178.608 176.300 0.007 0.000 1.126 34 R CA 1.484 57.578 56.100 -0.009 0.000 0.963 34 R CB -0.741 29.552 30.300 -0.013 0.000 0.858 34 R HN 0.508 nan 8.270 nan 0.000 0.435 35 W N 1.991 123.180 121.300 -0.186 0.000 2.301 35 W HA -0.301 4.353 4.660 -0.010 0.000 0.325 35 W C 0.955 177.417 176.519 -0.095 0.000 1.250 35 W CA 1.968 59.200 57.345 -0.189 0.000 1.261 35 W CB -0.481 28.763 29.460 -0.360 0.000 1.157 35 W HN 0.191 nan 8.180 nan 0.000 0.473 36 D N -0.184 120.273 120.400 0.094 0.000 2.218 36 D HA -0.217 4.416 4.640 -0.011 0.000 0.204 36 D C 2.130 178.379 176.300 -0.084 0.000 0.976 36 D CA 1.368 55.383 54.000 0.026 0.000 0.853 36 D CB -0.353 40.529 40.800 0.137 0.000 0.939 36 D HN 0.435 nan 8.370 nan 0.000 0.481 37 Q N 0.349 120.098 119.800 -0.085 0.000 1.994 37 Q HA -0.124 4.209 4.340 -0.011 0.000 0.198 37 Q C 1.943 177.849 176.000 -0.157 0.000 0.976 37 Q CA 0.839 56.584 55.803 -0.097 0.000 0.828 37 Q CB 0.244 28.935 28.738 -0.077 0.000 0.894 37 Q HN -0.014 nan 8.270 nan 0.000 0.432 38 K N 0.695 120.967 120.400 -0.213 0.000 2.063 38 K HA -0.130 4.183 4.320 -0.011 0.000 0.208 38 K C 2.180 178.593 176.600 -0.311 0.000 1.048 38 K CA 0.831 56.956 56.287 -0.270 0.000 0.928 38 K CB -0.535 31.791 32.500 -0.290 0.000 0.713 38 K HN 0.312 nan 8.250 nan 0.000 0.442 39 L N 1.027 121.981 121.223 -0.448 0.000 2.042 39 L HA -0.189 4.145 4.340 -0.011 0.000 0.210 39 L C 2.368 179.116 176.870 -0.203 0.000 1.076 39 L CA 1.384 55.985 54.840 -0.399 0.000 0.749 39 L CB -0.715 41.016 42.059 -0.546 0.000 0.893 39 L HN 0.153 nan 8.230 nan 0.000 0.432 40 S N -0.257 115.347 115.700 -0.160 0.000 2.356 40 S HA -0.216 4.248 4.470 -0.011 0.000 0.223 40 S C 1.796 176.346 174.600 -0.084 0.000 1.032 40 S CA 1.357 59.503 58.200 -0.091 0.000 1.005 40 S CB -0.177 62.983 63.200 -0.066 0.000 0.867 40 S HN 0.430 nan 8.310 nan 0.000 0.449 41 E N 1.060 121.198 120.200 -0.104 0.000 2.085 41 E HA -0.151 4.192 4.350 -0.011 0.000 0.194 41 E C 2.292 178.846 176.600 -0.077 0.000 0.994 41 E CA 1.130 57.476 56.400 -0.089 0.000 0.801 41 E CB -0.247 29.385 29.700 -0.113 0.000 0.743 41 E HN 0.519 nan 8.360 nan 0.000 0.453 42 A N 0.357 123.119 122.820 -0.097 0.000 1.873 42 A HA -0.164 4.149 4.320 -0.011 0.000 0.215 42 A C 2.296 179.853 177.584 -0.044 0.000 1.186 42 A CA 1.509 53.504 52.037 -0.070 0.000 0.616 42 A CB -0.602 18.344 19.000 -0.090 0.000 0.823 42 A HN 0.151 nan 8.150 nan 0.000 0.442 43 S N -0.804 114.867 115.700 -0.050 0.000 2.351 43 S HA -0.217 4.246 4.470 -0.011 0.000 0.220 43 S C 2.140 176.729 174.600 -0.019 0.000 1.035 43 S CA 1.500 59.684 58.200 -0.026 0.000 1.031 43 S CB -0.369 62.816 63.200 -0.026 0.000 0.928 43 S HN 0.578 nan 8.310 nan 0.000 0.433 44 R N 0.637 121.121 120.500 -0.026 0.000 2.189 44 R HA -0.175 4.158 4.340 -0.011 0.000 0.252 44 R C 0.902 177.194 176.300 -0.013 0.000 1.134 44 R CA 2.011 58.099 56.100 -0.020 0.000 0.954 44 R CB -0.603 29.680 30.300 -0.027 0.000 0.890 44 R HN 0.479 nan 8.270 nan 0.000 0.443 45 D N -1.386 119.005 120.400 -0.015 0.000 2.342 45 D HA 0.119 4.753 4.640 -0.011 0.000 0.221 45 D C 0.742 177.044 176.300 0.002 0.000 1.101 45 D CA 0.673 54.670 54.000 -0.005 0.000 0.837 45 D CB 0.517 41.315 40.800 -0.005 0.000 0.938 45 D HN 0.453 nan 8.370 nan 0.000 0.508 46 G N 1.538 110.339 108.800 0.002 0.000 2.341 46 G HA2 -0.361 3.592 3.960 -0.011 0.000 0.292 46 G HA3 -0.361 3.592 3.960 -0.011 0.000 0.292 46 G C 0.199 175.109 174.900 0.016 0.000 1.021 46 G CA 0.317 45.423 45.100 0.010 0.000 0.905 46 G HN 0.277 nan 8.290 nan 0.000 0.508 47 K N -0.711 119.696 120.400 0.012 0.000 2.143 47 K HA 0.601 4.914 4.320 -0.011 0.000 0.272 47 K C 0.904 177.515 176.600 0.018 0.000 1.001 47 K CA -0.755 55.545 56.287 0.021 0.000 0.915 47 K CB 1.048 33.559 32.500 0.019 0.000 1.047 47 K HN 0.249 nan 8.250 nan 0.000 0.458 48 I N 2.814 123.405 120.570 0.036 0.000 2.496 48 I HA 0.035 4.198 4.170 -0.011 0.000 0.285 48 I C -0.289 175.834 176.117 0.010 0.000 1.080 48 I CA -0.503 60.828 61.300 0.051 0.000 1.404 48 I CB 1.057 39.113 38.000 0.093 0.000 1.403 48 I HN 0.190 nan 8.210 nan 0.000 0.539 49 V N 7.790 127.700 119.914 -0.006 0.000 2.432 49 V HA 0.210 4.323 4.120 -0.011 0.000 0.275 49 V C 0.137 176.172 176.094 -0.099 0.000 1.043 49 V CA -0.499 61.756 62.300 -0.074 0.000 0.925 49 V CB 1.473 33.227 31.823 -0.115 0.000 0.985 49 V HN 0.470 nan 8.190 nan 0.000 0.466 50 L N 5.420 126.493 121.223 -0.250 0.000 2.255 50 L HA 0.693 5.026 4.340 -0.011 0.000 0.289 50 L C 0.293 177.129 176.870 -0.057 0.000 1.046 50 L CA -0.335 54.282 54.840 -0.373 0.000 0.816 50 L CB 1.051 42.662 42.059 -0.747 0.000 1.197 50 L HN 0.756 nan 8.230 nan 0.000 0.427 51 A N 4.202 127.072 122.820 0.083 0.000 2.271 51 A HA 0.416 4.730 4.320 -0.011 0.000 0.317 51 A C -0.605 177.079 177.584 0.166 0.000 1.245 51 A CA -0.648 51.483 52.037 0.158 0.000 0.857 51 A CB 0.689 19.846 19.000 0.263 0.000 1.175 51 A HN 0.694 nan 8.150 nan 0.000 0.512 52 N N 2.495 121.163 118.700 -0.053 0.000 2.501 52 N HA 0.375 5.108 4.740 -0.011 0.000 0.245 52 N C -1.798 173.493 175.510 -0.365 0.000 0.974 52 N CA -0.426 52.370 53.050 -0.423 0.000 0.941 52 N CB -0.038 38.016 38.487 -0.722 0.000 1.122 52 N HN 0.390 nan 8.380 nan 0.000 0.507 53 F N 2.333 122.092 119.950 -0.319 0.000 2.390 53 F HA 0.317 4.839 4.527 -0.008 0.000 0.361 53 F C 1.077 176.741 175.800 -0.227 0.000 1.124 53 F CA -0.036 57.860 58.000 -0.173 0.000 1.149 53 F CB 0.787 39.743 39.000 -0.073 0.000 1.160 53 F HN 0.462 nan 8.300 nan 0.000 0.501 54 S N 2.851 118.502 115.700 -0.081 0.000 2.776 54 S HA 0.962 5.425 4.470 -0.011 0.000 0.292 54 S C -1.171 173.408 174.600 -0.035 0.000 1.187 54 S CA -0.763 57.380 58.200 -0.094 0.000 0.834 54 S CB 1.752 64.835 63.200 -0.195 0.000 1.199 54 S HN 0.739 nan 8.310 nan 0.000 0.514 55 A N 0.078 122.883 122.820 -0.026 0.000 2.475 55 A HA 0.772 5.086 4.320 -0.011 0.000 0.301 55 A C 0.481 178.049 177.584 -0.027 0.000 1.059 55 A CA -0.858 51.196 52.037 0.028 0.000 0.710 55 A CB 1.449 20.500 19.000 0.084 0.000 1.288 55 A HN 0.854 nan 8.150 nan 0.000 0.408 56 R N 0.698 121.152 120.500 -0.077 0.000 2.075 56 R HA -0.039 4.295 4.340 -0.011 0.000 0.232 56 R C 0.128 176.185 176.300 -0.404 0.000 1.126 56 R CA 1.566 57.408 56.100 -0.430 0.000 0.963 56 R CB 0.082 29.760 30.300 -1.036 0.000 0.858 56 R HN 0.823 nan 8.270 nan 0.000 0.435 57 W N -0.282 121.019 121.300 0.002 0.000 2.824 57 W HA 0.252 4.904 4.660 -0.012 0.000 0.435 57 W C -0.600 175.922 176.519 0.004 0.000 0.765 57 W CA -0.893 56.455 57.345 0.005 0.000 2.346 57 W CB 0.126 29.589 29.460 0.005 0.000 1.275 57 W HN 0.063 nan 8.180 nan 0.000 0.831 58 C N 0.360 119.723 119.300 0.105 0.000 2.319 58 C HA 0.651 5.104 4.460 -0.011 0.000 0.323 58 C C 1.673 176.687 174.990 0.039 0.000 1.277 58 C CA 0.039 59.101 59.018 0.073 0.000 1.517 58 C CB 0.327 28.096 27.740 0.047 0.000 2.206 58 C HN 0.570 nan 8.230 nan 0.000 0.486 59 G N 5.437 114.266 108.800 0.049 0.000 2.434 59 G HA2 -0.014 3.940 3.960 -0.011 0.000 0.214 59 G HA3 -0.014 3.940 3.960 -0.011 0.000 0.214 59 G C -0.732 174.188 174.900 0.033 0.000 1.202 59 G CA 0.972 46.096 45.100 0.039 0.000 0.788 59 G HN 0.649 nan 8.290 nan 0.000 0.539 60 P HA 0.003 nan 4.420 nan 0.000 0.221 60 P C 1.609 178.936 177.300 0.045 0.000 1.145 60 P CA 0.705 63.831 63.100 0.042 0.000 0.795 60 P CB -0.109 31.618 31.700 0.045 0.000 0.775 61 C N -0.723 118.589 119.300 0.020 0.000 2.466 61 C HA -0.013 4.440 4.460 -0.011 0.000 0.278 61 C C 2.483 177.477 174.990 0.007 0.000 1.288 61 C CA 0.643 59.659 59.018 -0.005 0.000 1.722 61 C CB -1.219 26.495 27.740 -0.042 0.000 2.017 61 C HN 0.250 nan 8.230 nan 0.000 0.488 62 K N 0.793 121.194 120.400 0.001 0.000 2.026 62 K HA -0.209 4.105 4.320 -0.011 0.000 0.208 62 K C 2.324 178.944 176.600 0.033 0.000 1.048 62 K CA 1.237 57.525 56.287 0.002 0.000 0.929 62 K CB -0.382 32.112 32.500 -0.011 0.000 0.713 62 K HN 0.491 nan 8.250 nan 0.000 0.439 63 Q N 0.819 120.643 119.800 0.041 0.000 2.173 63 Q HA -0.217 4.116 4.340 -0.011 0.000 0.208 63 Q C 1.780 177.833 176.000 0.089 0.000 0.989 63 Q CA 1.656 57.491 55.803 0.053 0.000 0.872 63 Q CB -0.009 28.757 28.738 0.047 0.000 0.909 63 Q HN 0.434 nan 8.270 nan 0.000 0.420 64 I N -0.599 120.048 120.570 0.129 0.000 3.956 64 I HA 0.092 4.256 4.170 -0.011 0.000 0.333 64 I C 1.772 178.042 176.117 0.254 0.000 1.302 64 I CA 0.465 61.899 61.300 0.224 0.000 1.122 64 I CB 0.090 38.260 38.000 0.283 0.000 1.013 64 I HN 0.189 nan 8.210 nan 0.000 0.405 65 A N 1.994 124.911 122.820 0.162 0.000 1.902 65 A HA -0.055 4.258 4.320 -0.011 0.000 0.217 65 A C -0.219 177.473 177.584 0.180 0.000 1.181 65 A CA 1.594 53.724 52.037 0.154 0.000 0.623 65 A CB -1.841 17.198 19.000 0.066 0.000 0.818 65 A HN 0.332 nan 8.150 nan 0.000 0.443 66 P HA -0.156 nan 4.420 nan 0.000 0.215 66 P C 1.431 178.830 177.300 0.166 0.000 1.157 66 P CA 1.052 64.223 63.100 0.119 0.000 0.863 66 P CB -0.234 31.523 31.700 0.095 0.000 0.787 67 Y N -0.986 119.368 120.300 0.089 0.000 2.228 67 Y HA -0.272 4.270 4.550 -0.012 0.000 0.285 67 Y C 2.329 178.330 175.900 0.168 0.000 1.178 67 Y CA 1.435 59.598 58.100 0.104 0.000 1.202 67 Y CB -1.073 37.452 38.460 0.109 0.000 0.974 67 Y HN -0.056 nan 8.280 nan 0.000 0.527 68 Y N -0.602 119.708 120.300 0.017 0.000 2.286 68 Y HA -0.095 4.448 4.550 -0.011 0.000 0.293 68 Y C 2.194 178.028 175.900 -0.110 0.000 1.124 68 Y CA 1.315 59.424 58.100 0.015 0.000 1.178 68 Y CB -0.433 38.148 38.460 0.202 0.000 1.010 68 Y HN 0.106 nan 8.280 nan 0.000 0.536 69 I N 0.136 120.690 120.570 -0.027 0.000 2.202 69 I HA -0.273 3.890 4.170 -0.011 0.000 0.242 69 I C 2.565 178.514 176.117 -0.279 0.000 1.091 69 I CA 1.795 62.990 61.300 -0.176 0.000 1.368 69 I CB -0.393 37.560 38.000 -0.077 0.000 1.058 69 I HN 0.291 nan 8.210 nan 0.000 0.410 70 E N 1.508 121.587 120.200 -0.201 0.000 2.023 70 E HA -0.262 4.081 4.350 -0.011 0.000 0.196 70 E C 2.367 178.779 176.600 -0.314 0.000 1.003 70 E CA 1.598 57.872 56.400 -0.211 0.000 0.809 70 E CB -0.250 29.386 29.700 -0.107 0.000 0.755 70 E HN 0.427 nan 8.360 nan 0.000 0.449 71 L N 1.313 122.291 121.223 -0.408 0.000 2.051 71 L HA -0.268 4.065 4.340 -0.011 0.000 0.214 71 L C 2.938 179.452 176.870 -0.593 0.000 1.076 71 L CA 1.853 56.519 54.840 -0.289 0.000 0.758 71 L CB -0.707 41.258 42.059 -0.156 0.000 0.890 71 L HN 0.323 nan 8.230 nan 0.000 0.433 72 S N -1.286 113.711 115.700 -1.172 0.000 2.423 72 S HA -0.143 4.320 4.470 -0.011 0.000 0.231 72 S C 1.759 175.942 174.600 -0.694 0.000 1.014 72 S CA 0.851 58.051 58.200 -1.666 0.000 0.965 72 S CB -0.208 62.143 63.200 -1.414 0.000 0.785 72 S HN 0.383 nan 8.310 nan 0.000 0.495 73 E N 2.278 122.201 120.200 -0.461 0.000 2.107 73 E HA 0.040 4.383 4.350 -0.011 0.000 0.191 73 E C 1.584 178.022 176.600 -0.269 0.000 0.982 73 E CA 0.847 57.074 56.400 -0.289 0.000 0.809 73 E CB -0.648 28.916 29.700 -0.226 0.000 0.756 73 E HN 0.791 nan 8.360 nan 0.000 0.459 74 N N -0.671 117.829 118.700 -0.333 0.000 2.463 74 N HA -0.055 4.678 4.740 -0.011 0.000 0.181 74 N C -0.309 174.758 175.510 -0.737 0.000 1.078 74 N CA 0.220 52.968 53.050 -0.504 0.000 0.902 74 N CB 0.271 38.409 38.487 -0.582 0.000 0.970 74 N HN 0.098 nan 8.380 nan 0.000 0.451 75 Y N 0.024 120.302 120.300 -0.036 0.000 2.511 75 Y HA 0.293 4.836 4.550 -0.011 0.000 0.356 75 Y C -1.925 174.046 175.900 0.117 0.000 1.002 75 Y CA -2.078 56.076 58.100 0.090 0.000 1.127 75 Y CB 1.045 39.647 38.460 0.237 0.000 1.137 75 Y HN -0.017 nan 8.280 nan 0.000 0.652 76 P HA -0.173 nan 4.420 nan 0.000 0.222 76 P C 1.144 178.531 177.300 0.145 0.000 1.142 76 P CA 1.544 64.706 63.100 0.104 0.000 0.788 76 P CB 0.240 31.959 31.700 0.033 0.000 0.767 77 S N -1.832 113.972 115.700 0.173 0.000 2.593 77 S HA 0.123 4.587 4.470 -0.011 0.000 0.217 77 S C 0.735 175.418 174.600 0.139 0.000 0.966 77 S CA -0.241 58.040 58.200 0.134 0.000 0.914 77 S CB -0.667 62.600 63.200 0.111 0.000 0.776 77 S HN 0.057 nan 8.310 nan 0.000 0.523 78 L N 2.035 123.382 121.223 0.207 0.000 2.307 78 L HA 0.502 4.835 4.340 -0.011 0.000 0.284 78 L C -0.050 176.926 176.870 0.177 0.000 1.023 78 L CA -0.471 54.434 54.840 0.109 0.000 0.810 78 L CB 1.734 43.773 42.059 -0.033 0.000 1.231 78 L HN 0.263 nan 8.230 nan 0.000 0.423 79 M N 3.664 123.307 119.600 0.072 0.000 2.156 79 M HA 0.311 4.784 4.480 -0.011 0.000 0.345 79 M C -1.272 175.074 176.300 0.077 0.000 1.398 79 M CA -0.305 55.075 55.300 0.134 0.000 1.148 79 M CB 0.207 32.827 32.600 0.033 0.000 1.663 79 M HN 0.283 nan 8.290 nan 0.000 0.464 80 F N 6.633 126.594 119.950 0.018 0.000 2.413 80 F HA 0.378 4.899 4.527 -0.010 0.000 0.359 80 F C -0.403 175.461 175.800 0.107 0.000 1.122 80 F CA -0.272 57.701 58.000 -0.044 0.000 1.160 80 F CB 0.269 39.071 39.000 -0.330 0.000 1.146 80 F HN 0.434 nan 8.300 nan 0.000 0.514 81 L N 3.619 125.008 121.223 0.278 0.000 2.330 81 L HA 0.773 5.107 4.340 -0.011 0.000 0.271 81 L C -0.659 176.376 176.870 0.274 0.000 1.013 81 L CA -1.225 53.759 54.840 0.240 0.000 0.816 81 L CB 1.828 43.955 42.059 0.114 0.000 1.287 81 L HN 0.101 nan 8.230 nan 0.000 0.435 82 V N 2.781 122.788 119.914 0.156 0.000 2.448 82 V HA 0.431 4.545 4.120 -0.011 0.000 0.295 82 V C -0.409 175.615 176.094 -0.116 0.000 1.025 82 V CA -0.359 61.940 62.300 -0.002 0.000 0.859 82 V CB 1.859 33.696 31.823 0.023 0.000 0.988 82 V HN 0.398 nan 8.190 nan 0.000 0.431 83 I N 3.835 124.225 120.570 -0.299 0.000 2.378 83 I HA 0.383 4.546 4.170 -0.011 0.000 0.291 83 I C -0.019 175.979 176.117 -0.199 0.000 0.992 83 I CA -0.422 60.664 61.300 -0.357 0.000 1.154 83 I CB 1.524 38.988 38.000 -0.894 0.000 1.315 83 I HN 0.483 nan 8.210 nan 0.000 0.448 84 D N 5.445 125.787 120.400 -0.097 0.000 2.365 84 D HA 0.131 4.764 4.640 -0.011 0.000 0.237 84 D C 1.136 177.454 176.300 0.029 0.000 1.190 84 D CA -0.134 53.850 54.000 -0.028 0.000 0.867 84 D CB 1.310 42.102 40.800 -0.014 0.000 1.050 84 D HN 0.376 nan 8.370 nan 0.000 0.491 85 V N 1.655 121.609 119.914 0.067 0.000 2.548 85 V HA -0.112 4.001 4.120 -0.011 0.000 0.249 85 V C 1.434 177.595 176.094 0.111 0.000 1.055 85 V CA 1.072 63.448 62.300 0.127 0.000 1.065 85 V CB -0.269 31.643 31.823 0.148 0.000 0.681 85 V HN 0.305 nan 8.190 nan 0.000 0.462 86 D N 0.674 121.141 120.400 0.111 0.000 2.106 86 D HA -0.221 4.413 4.640 -0.011 0.000 0.191 86 D C 2.069 178.427 176.300 0.096 0.000 0.997 86 D CA 2.164 56.233 54.000 0.116 0.000 0.834 86 D CB -0.137 40.769 40.800 0.175 0.000 0.956 86 D HN 0.598 nan 8.370 nan 0.000 0.448 87 E N 0.534 120.788 120.200 0.089 0.000 2.012 87 E HA -0.051 4.292 4.350 -0.011 0.000 0.197 87 E C 0.963 177.598 176.600 0.059 0.000 1.007 87 E CA 0.620 57.058 56.400 0.064 0.000 0.816 87 E CB -0.173 29.554 29.700 0.045 0.000 0.762 87 E HN 0.169 nan 8.360 nan 0.000 0.451 88 L N 1.162 122.426 121.223 0.069 0.000 2.583 88 L HA 0.133 4.467 4.340 -0.011 0.000 0.239 88 L C 1.264 178.236 176.870 0.169 0.000 1.347 88 L CA -0.165 54.740 54.840 0.108 0.000 1.246 88 L CB 0.146 42.260 42.059 0.092 0.000 1.496 88 L HN 0.094 nan 8.230 nan 0.000 0.413 89 S N 0.043 115.813 115.700 0.116 0.000 2.402 89 S HA -0.145 4.318 4.470 -0.011 0.000 0.229 89 S C 1.513 176.170 174.600 0.095 0.000 1.021 89 S CA 1.175 59.435 58.200 0.100 0.000 0.974 89 S CB 0.119 63.361 63.200 0.069 0.000 0.800 89 S HN 0.593 nan 8.310 nan 0.000 0.484 90 D N 0.025 120.487 120.400 0.105 0.000 2.137 90 D HA 0.012 4.645 4.640 -0.011 0.000 0.202 90 D C 1.534 177.909 176.300 0.124 0.000 0.970 90 D CA 0.603 54.657 54.000 0.090 0.000 0.837 90 D CB -0.336 40.517 40.800 0.087 0.000 0.981 90 D HN 0.430 nan 8.370 nan 0.000 0.475 91 F N 1.627 121.590 119.950 0.021 0.000 2.134 91 F HA -0.191 4.331 4.527 -0.009 0.000 0.299 91 F C 2.282 178.152 175.800 0.117 0.000 1.097 91 F CA 1.278 59.297 58.000 0.032 0.000 1.264 91 F CB -0.157 38.813 39.000 -0.049 0.000 1.001 91 F HN -0.169 nan 8.300 nan 0.000 0.479 92 S N 0.733 116.479 115.700 0.077 0.000 2.368 92 S HA -0.176 4.288 4.470 -0.011 0.000 0.225 92 S C 2.359 176.922 174.600 -0.061 0.000 1.030 92 S CA 1.097 59.302 58.200 0.008 0.000 0.999 92 S CB -0.976 62.316 63.200 0.153 0.000 0.844 92 S HN 0.558 nan 8.310 nan 0.000 0.459 93 A N 1.833 124.640 122.820 -0.022 0.000 1.902 93 A HA -0.131 4.183 4.320 -0.011 0.000 0.217 93 A C 2.368 179.898 177.584 -0.090 0.000 1.181 93 A CA 2.088 54.102 52.037 -0.040 0.000 0.623 93 A CB -1.147 17.843 19.000 -0.016 0.000 0.818 93 A HN 0.608 nan 8.150 nan 0.000 0.443 94 S N -2.034 113.597 115.700 -0.115 0.000 2.419 94 S HA -0.204 4.259 4.470 -0.011 0.000 0.235 94 S C 1.333 175.715 174.600 -0.364 0.000 1.019 94 S CA 1.376 59.450 58.200 -0.210 0.000 0.982 94 S CB -0.569 62.519 63.200 -0.187 0.000 0.789 94 S HN 0.661 nan 8.310 nan 0.000 0.490 95 W N 1.861 122.857 121.300 -0.508 0.000 3.330 95 W HA 0.458 5.116 4.660 -0.004 0.000 0.348 95 W C 0.130 176.431 176.519 -0.363 0.000 1.205 95 W CA -0.404 56.577 57.345 -0.608 0.000 1.841 95 W CB -0.380 28.410 29.460 -1.117 0.000 1.084 95 W HN 0.335 nan 8.180 nan 0.000 0.665 96 E N 0.546 120.685 120.200 -0.101 0.000 2.297 96 E HA -0.223 4.121 4.350 -0.011 0.000 0.228 96 E C -0.194 176.398 176.600 -0.013 0.000 1.213 96 E CA -0.010 56.361 56.400 -0.049 0.000 0.712 96 E CB -1.555 28.123 29.700 -0.036 0.000 1.202 96 E HN 0.029 nan 8.360 nan 0.000 0.376 97 I N 1.069 121.611 120.570 -0.047 0.000 2.517 97 I HA -0.024 4.139 4.170 -0.011 0.000 0.285 97 I C 1.363 177.473 176.117 -0.012 0.000 1.106 97 I CA 0.510 61.789 61.300 -0.036 0.000 1.402 97 I CB 0.907 38.872 38.000 -0.058 0.000 1.399 97 I HN 0.084 nan 8.210 nan 0.000 0.535 98 K N 4.407 124.802 120.400 -0.009 0.000 2.373 98 K HA 0.495 4.808 4.320 -0.011 0.000 0.200 98 K C -0.024 176.575 176.600 -0.002 0.000 1.054 98 K CA 0.064 56.348 56.287 -0.005 0.000 1.065 98 K CB 1.002 33.498 32.500 -0.007 0.000 0.886 98 K HN 0.705 nan 8.250 nan 0.000 0.546 99 A N 0.126 122.943 122.820 -0.006 0.000 2.597 99 A HA 0.582 4.896 4.320 -0.011 0.000 0.292 99 A C -1.163 176.414 177.584 -0.010 0.000 1.057 99 A CA -0.667 51.368 52.037 -0.003 0.000 0.674 99 A CB 0.833 19.830 19.000 -0.004 0.000 1.278 99 A HN 0.047 nan 8.150 nan 0.000 0.416 100 T N 1.064 115.614 114.554 -0.007 0.000 2.841 100 T HA 0.824 5.167 4.350 -0.011 0.000 0.283 100 T C -2.911 171.770 174.700 -0.031 0.000 1.000 100 T CA -1.659 60.425 62.100 -0.027 0.000 0.977 100 T CB 1.740 70.606 68.868 -0.002 0.000 0.979 100 T HN 0.551 nan 8.240 nan 0.000 0.446 101 P HA 0.392 nan 4.420 nan 0.000 0.277 101 P C -0.822 176.318 177.300 -0.267 0.000 1.240 101 P CA -0.302 62.651 63.100 -0.245 0.000 0.798 101 P CB 0.841 32.296 31.700 -0.409 0.000 0.979 102 T N 2.536 116.917 114.554 -0.288 0.000 2.807 102 T HA 0.500 4.843 4.350 -0.011 0.000 0.279 102 T C -0.538 173.958 174.700 -0.340 0.000 0.993 102 T CA -0.068 61.881 62.100 -0.252 0.000 0.970 102 T CB 0.195 68.957 68.868 -0.177 0.000 0.950 102 T HN 0.117 nan 8.240 nan 0.000 0.441 103 F N 2.904 122.778 119.950 -0.126 0.000 2.415 103 F HA 0.621 5.141 4.527 -0.011 0.000 0.348 103 F C -0.226 175.462 175.800 -0.188 0.000 1.119 103 F CA -1.033 56.916 58.000 -0.086 0.000 1.069 103 F CB 0.802 39.748 39.000 -0.089 0.000 1.124 103 F HN 0.456 nan 8.300 nan 0.000 0.472 104 F N 2.629 122.711 119.950 0.220 0.000 2.495 104 F HA 0.520 5.039 4.527 -0.013 0.000 0.327 104 F C -0.650 175.199 175.800 0.081 0.000 1.103 104 F CA -1.013 57.127 58.000 0.233 0.000 0.949 104 F CB 1.325 40.489 39.000 0.273 0.000 1.142 104 F HN 0.209 nan 8.300 nan 0.000 0.457 105 F N 3.841 123.995 119.950 0.341 0.000 2.391 105 F HA 0.527 5.046 4.527 -0.012 0.000 0.359 105 F C -0.408 175.528 175.800 0.227 0.000 1.122 105 F CA -0.636 57.486 58.000 0.203 0.000 1.120 105 F CB 0.833 39.895 39.000 0.103 0.000 1.142 105 F HN 0.106 nan 8.300 nan 0.000 0.483 106 L N 4.489 125.907 121.223 0.325 0.000 2.333 106 L HA 0.589 4.923 4.340 -0.011 0.000 0.280 106 L C -0.283 176.689 176.870 0.170 0.000 1.004 106 L CA -0.752 54.248 54.840 0.267 0.000 0.820 106 L CB 1.988 44.204 42.059 0.261 0.000 1.247 106 L HN 0.534 nan 8.230 nan 0.000 0.416 107 R N 2.561 123.152 120.500 0.152 0.000 2.343 107 R HA 0.260 4.593 4.340 -0.011 0.000 0.320 107 R C -0.691 175.661 176.300 0.087 0.000 0.956 107 R CA -0.413 55.745 56.100 0.096 0.000 0.836 107 R CB 0.763 31.111 30.300 0.080 0.000 1.151 107 R HN 0.635 nan 8.270 nan 0.000 0.450 108 D N 3.558 123.994 120.400 0.059 0.000 2.737 108 D HA -0.202 4.431 4.640 -0.011 0.000 0.233 108 D C 0.672 177.027 176.300 0.092 0.000 1.155 108 D CA 1.954 55.987 54.000 0.055 0.000 0.667 108 D CB -1.018 39.809 40.800 0.045 0.000 1.060 108 D HN 1.055 nan 8.370 nan 0.000 0.427 109 G N -0.792 108.088 108.800 0.134 0.000 2.159 109 G HA2 -0.338 3.615 3.960 -0.011 0.000 0.256 109 G HA3 -0.338 3.615 3.960 -0.011 0.000 0.256 109 G C 0.123 175.158 174.900 0.225 0.000 0.977 109 G CA 0.511 45.745 45.100 0.224 0.000 0.652 109 G HN 0.512 nan 8.290 nan 0.000 0.531 110 Q N -0.236 119.674 119.800 0.184 0.000 2.306 110 Q HA 0.546 4.879 4.340 -0.011 0.000 0.265 110 Q C -0.130 175.998 176.000 0.213 0.000 1.022 110 Q CA -0.665 55.229 55.803 0.151 0.000 0.853 110 Q CB 1.395 30.195 28.738 0.103 0.000 1.327 110 Q HN 0.479 nan 8.270 nan 0.000 0.449 111 Q N 1.056 120.994 119.800 0.230 0.000 2.279 111 Q HA 0.143 4.477 4.340 -0.011 0.000 0.256 111 Q C 0.258 176.396 176.000 0.230 0.000 0.937 111 Q CA -0.131 55.860 55.803 0.313 0.000 0.933 111 Q CB 1.317 30.273 28.738 0.363 0.000 1.189 111 Q HN 0.485 nan 8.270 nan 0.000 0.417 112 V N 0.563 120.621 119.914 0.241 0.000 3.307 112 V HA 0.086 4.199 4.120 -0.011 0.000 0.253 112 V C 0.255 176.418 176.094 0.115 0.000 1.149 112 V CA 0.766 63.151 62.300 0.141 0.000 1.112 112 V CB 0.174 32.057 31.823 0.101 0.000 0.777 112 V HN 0.744 nan 8.190 nan 0.000 0.464 113 D N -1.046 119.491 120.400 0.227 0.000 2.725 113 D HA 0.418 5.051 4.640 -0.011 0.000 0.292 113 D C -1.465 175.036 176.300 0.335 0.000 1.288 113 D CA -0.493 53.607 54.000 0.168 0.000 0.784 113 D CB 2.175 42.906 40.800 -0.115 0.000 1.308 113 D HN 0.040 nan 8.370 nan 0.000 0.429 114 K N 0.897 121.432 120.400 0.224 0.000 2.598 114 K HA 0.498 4.812 4.320 -0.011 0.000 0.271 114 K C -2.045 174.603 176.600 0.081 0.000 0.947 114 K CA -0.700 55.642 56.287 0.090 0.000 0.854 114 K CB 1.360 33.813 32.500 -0.078 0.000 1.401 114 K HN 0.377 nan 8.250 nan 0.000 0.415 115 L N 4.741 126.012 121.223 0.079 0.000 2.528 115 L HA 0.410 4.743 4.340 -0.011 0.000 0.267 115 L C -1.358 175.592 176.870 0.133 0.000 0.961 115 L CA -0.809 54.111 54.840 0.133 0.000 0.866 115 L CB 1.799 43.977 42.059 0.198 0.000 1.248 115 L HN 0.539 nan 8.230 nan 0.000 0.404 116 V N 5.802 125.747 119.914 0.052 0.000 2.432 116 V HA 0.933 5.046 4.120 -0.011 0.000 0.275 116 V C 0.281 176.436 176.094 0.101 0.000 1.043 116 V CA 1.025 63.351 62.300 0.043 0.000 0.925 116 V CB 0.761 32.563 31.823 -0.034 0.000 0.985 116 V HN 1.117 nan 8.190 nan 0.000 0.466 117 G N 4.493 113.373 108.800 0.135 0.000 2.650 117 G HA2 0.277 4.231 3.960 -0.011 0.000 0.686 117 G HA3 0.277 4.231 3.960 -0.011 0.000 0.686 117 G C 0.075 175.139 174.900 0.275 0.000 1.205 117 G CA -0.317 44.871 45.100 0.146 0.000 0.781 117 G HN 2.127 nan 8.290 nan 0.000 0.648 118 A N 0.871 123.824 122.820 0.223 0.000 2.863 118 A HA 0.357 4.670 4.320 -0.011 0.000 0.246 118 A C 0.908 178.577 177.584 0.142 0.000 1.772 118 A CA 0.532 52.712 52.037 0.238 0.000 1.456 118 A CB -0.554 18.541 19.000 0.157 0.000 0.930 118 A HN 0.919 nan 8.150 nan 0.000 0.630 119 N N 1.057 119.830 118.700 0.121 0.000 2.521 119 N HA 0.114 4.848 4.740 -0.011 0.000 0.236 119 N C 0.901 176.434 175.510 0.039 0.000 1.067 119 N CA -0.022 53.064 53.050 0.059 0.000 0.939 119 N CB 0.463 38.982 38.487 0.053 0.000 1.201 119 N HN 0.478 nan 8.380 nan 0.000 0.511 120 K N 2.991 123.394 120.400 0.005 0.000 2.001 120 K HA -0.143 4.170 4.320 -0.011 0.000 0.214 120 K C -0.898 175.731 176.600 0.047 0.000 1.050 120 K CA 1.560 57.819 56.287 -0.047 0.000 0.934 120 K CB -0.711 31.558 32.500 -0.385 0.000 0.718 120 K HN 0.395 nan 8.250 nan 0.000 0.443 121 P HA -0.205 nan 4.420 nan 0.000 0.215 121 P C 1.061 178.419 177.300 0.097 0.000 1.157 121 P CA 1.409 64.555 63.100 0.076 0.000 0.874 121 P CB 0.087 31.805 31.700 0.030 0.000 0.790 122 E N -0.843 119.390 120.200 0.055 0.000 2.077 122 E HA -0.162 4.181 4.350 -0.011 0.000 0.193 122 E C 1.797 178.417 176.600 0.033 0.000 0.989 122 E CA 0.803 57.222 56.400 0.033 0.000 0.800 122 E CB -1.153 28.561 29.700 0.023 0.000 0.746 122 E HN -0.007 nan 8.360 nan 0.000 0.452 123 L N 0.491 121.741 121.223 0.045 0.000 1.994 123 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 123 L C 2.386 179.324 176.870 0.113 0.000 1.071 123 L CA 2.198 57.051 54.840 0.021 0.000 0.745 123 L CB -0.914 41.089 42.059 -0.093 0.000 0.892 123 L HN 0.378 nan 8.230 nan 0.000 0.431 124 H N 0.251 119.388 119.070 0.112 0.000 2.319 124 H HA -0.268 4.282 4.556 -0.011 0.000 0.299 124 H C 2.254 177.594 175.328 0.020 0.000 1.092 124 H CA 2.289 58.401 56.048 0.106 0.000 1.302 124 H CB 0.125 30.023 29.762 0.226 0.000 1.373 124 H HN 0.454 nan 8.280 nan 0.000 0.497 125 K N 1.050 121.396 120.400 -0.089 0.000 2.103 125 K HA -0.142 4.171 4.320 -0.011 0.000 0.207 125 K C 2.119 178.603 176.600 -0.194 0.000 1.048 125 K CA 1.683 57.878 56.287 -0.154 0.000 0.930 125 K CB -0.006 32.459 32.500 -0.059 0.000 0.716 125 K HN 0.260 nan 8.250 nan 0.000 0.444 126 K N 0.419 120.715 120.400 -0.173 0.000 2.103 126 K HA -0.041 4.272 4.320 -0.011 0.000 0.204 126 K C 2.175 178.524 176.600 -0.418 0.000 1.052 126 K CA 1.405 57.500 56.287 -0.321 0.000 0.945 126 K CB -0.137 32.144 32.500 -0.364 0.000 0.722 126 K HN 0.208 nan 8.250 nan 0.000 0.443 127 I N 1.000 121.427 120.570 -0.238 0.000 2.179 127 I HA -0.277 3.886 4.170 -0.011 0.000 0.242 127 I C 2.316 178.229 176.117 -0.340 0.000 1.088 127 I CA 1.270 62.432 61.300 -0.229 0.000 1.357 127 I CB -0.468 37.355 38.000 -0.294 0.000 1.051 127 I HN 0.157 nan 8.210 nan 0.000 0.409 128 T N 0.663 114.990 114.554 -0.379 0.000 2.635 128 T HA -0.238 4.105 4.350 -0.011 0.000 0.267 128 T C 2.006 176.597 174.700 -0.182 0.000 1.040 128 T CA 1.780 63.713 62.100 -0.278 0.000 1.156 128 T CB -0.313 68.366 68.868 -0.315 0.000 0.863 128 T HN 0.503 nan 8.240 nan 0.000 0.430 129 A N 0.861 123.562 122.820 -0.197 0.000 1.877 129 A HA 0.018 4.331 4.320 -0.011 0.000 0.216 129 A C 2.317 179.806 177.584 -0.158 0.000 1.186 129 A CA 1.185 53.126 52.037 -0.161 0.000 0.620 129 A CB -0.836 18.061 19.000 -0.170 0.000 0.822 129 A HN 0.524 nan 8.150 nan 0.000 0.443 130 I N -0.766 119.670 120.570 -0.224 0.000 2.454 130 I HA -0.203 3.960 4.170 -0.011 0.000 0.254 130 I C 2.209 178.270 176.117 -0.093 0.000 1.156 130 I CA 0.804 61.997 61.300 -0.178 0.000 1.433 130 I CB -0.054 37.787 38.000 -0.265 0.000 1.082 130 I HN 0.259 nan 8.210 nan 0.000 0.432 131 L N 0.392 121.559 121.223 -0.094 0.000 2.007 131 L HA -0.209 4.124 4.340 -0.011 0.000 0.205 131 L C 2.242 179.106 176.870 -0.011 0.000 1.073 131 L CA 1.889 56.710 54.840 -0.032 0.000 0.744 131 L CB -1.228 40.818 42.059 -0.021 0.000 0.898 131 L HN 0.196 nan 8.230 nan 0.000 0.435 132 D N -1.215 119.172 120.400 -0.020 0.000 2.116 132 D HA -0.153 4.480 4.640 -0.011 0.000 0.193 132 D C 2.059 178.353 176.300 -0.011 0.000 0.998 132 D CA 1.639 55.634 54.000 -0.008 0.000 0.836 132 D CB 0.401 41.194 40.800 -0.013 0.000 0.951 132 D HN 0.245 nan 8.370 nan 0.000 0.449 133 S N -0.763 114.922 115.700 -0.025 0.000 2.355 133 S HA 0.087 4.550 4.470 -0.011 0.000 0.216 133 S C 0.729 175.321 174.600 -0.013 0.000 1.037 133 S CA -0.243 57.944 58.200 -0.021 0.000 0.955 133 S CB 0.211 63.392 63.200 -0.031 0.000 0.877 133 S HN 0.060 nan 8.310 nan 0.000 0.488 134 L N 0.000 121.213 121.223 -0.017 0.000 2.949 134 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 134 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 134 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 134 L HN 0.000 nan 8.230 nan 0.000 0.502