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 2ge8_1_J DATA FIRST_RESID 8 DATA SEQUENCE RYCKRTIPPG YKVDQVFGPR TKGKEGNFGD DKMNEEGIKD GRVTAMLNLV DATA SEQUENCE PSSHACLFGS RVTPKLQPDG LHLKFEFTTV VPRDDPQFDN YVKICDQCVD DATA SEQUENCE GVGTRPKD 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 0.000 176.359 176.300 0.098 0.000 0.893 8 R CA 0.000 56.141 56.100 0.068 0.000 0.921 8 R CB 0.000 30.330 30.300 0.051 0.000 0.687 9 Y N 2.675 122.990 120.300 0.026 0.000 2.128 9 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 9 Y C 2.493 178.465 175.900 0.119 0.000 1.154 9 Y CA 2.486 60.620 58.100 0.058 0.000 1.149 9 Y CB -0.357 38.142 38.460 0.065 0.000 0.976 9 Y HN 0.467 nan 8.280 nan 0.000 0.505 10 C N 0.129 119.527 119.300 0.164 0.000 2.413 10 C HA -0.055 4.405 4.460 0.000 0.000 0.292 10 C C 1.943 176.926 174.990 -0.012 0.000 1.435 10 C CA 0.967 60.021 59.018 0.061 0.000 1.791 10 C CB -0.867 26.924 27.740 0.086 0.000 1.784 10 C HN 0.379 nan 8.230 nan 0.000 0.548 11 K N 0.262 120.660 120.400 -0.003 0.000 2.402 11 K HA 0.201 4.521 4.320 0.000 0.000 0.203 11 K C 0.620 177.216 176.600 -0.007 0.000 1.077 11 K CA -0.053 56.228 56.287 -0.009 0.000 1.051 11 K CB -0.013 32.486 32.500 -0.002 0.000 0.907 11 K HN 0.644 nan 8.250 nan 0.000 0.554 12 R N 1.829 122.315 120.500 -0.024 0.000 2.697 12 R HA 0.010 4.350 4.340 0.000 0.000 0.265 12 R C 0.556 176.889 176.300 0.055 0.000 1.009 12 R CA 0.722 56.794 56.100 -0.047 0.000 1.099 12 R CB -0.290 29.863 30.300 -0.244 0.000 0.965 12 R HN 0.056 nan 8.270 nan 0.000 0.428 13 T N -1.411 113.158 114.554 0.026 0.000 2.932 13 T HA 0.547 4.897 4.350 0.000 0.000 0.289 13 T C 0.360 175.094 174.700 0.057 0.000 1.039 13 T CA -0.964 61.178 62.100 0.071 0.000 1.024 13 T CB 1.312 70.207 68.868 0.045 0.000 1.090 13 T HN 0.413 nan 8.240 nan 0.000 0.496 14 I N 3.073 123.710 120.570 0.112 0.000 2.291 14 I HA 0.308 4.478 4.170 0.000 0.000 0.290 14 I C -2.112 174.090 176.117 0.143 0.000 1.050 14 I CA -2.049 59.323 61.300 0.119 0.000 1.245 14 I CB 0.901 38.996 38.000 0.159 0.000 1.405 14 I HN 0.502 nan 8.210 nan 0.000 0.478 15 P HA 0.420 nan 4.420 nan 0.000 0.282 15 P C -2.388 175.001 177.300 0.148 0.000 1.287 15 P CA -1.264 61.920 63.100 0.140 0.000 0.792 15 P CB -0.288 31.478 31.700 0.110 0.000 1.163 16 P HA -0.263 nan 4.420 nan 0.000 0.287 16 P C 1.314 178.557 177.300 -0.096 0.000 1.639 16 P CA 1.810 64.895 63.100 -0.025 0.000 1.314 16 P CB -0.365 31.296 31.700 -0.064 0.000 0.776 17 G N -2.103 106.632 108.800 -0.109 0.000 3.230 17 G HA2 -0.357 3.603 3.960 0.000 0.000 0.229 17 G HA3 -0.357 3.603 3.960 0.000 0.000 0.229 17 G C 0.387 175.253 174.900 -0.057 0.000 1.302 17 G CA 1.091 46.109 45.100 -0.136 0.000 1.195 17 G HN 0.561 nan 8.290 nan 0.000 0.646 18 Y N 2.074 122.378 120.300 0.006 0.000 2.702 18 Y HA 0.186 4.737 4.550 0.000 0.000 0.336 18 Y C 1.616 177.527 175.900 0.019 0.000 1.235 18 Y CA -0.069 58.035 58.100 0.007 0.000 1.492 18 Y CB 0.489 38.947 38.460 -0.002 0.000 1.308 18 Y HN 0.136 nan 8.280 nan 0.000 0.589 19 K N 1.480 122.029 120.400 0.248 0.000 2.132 19 K HA 0.095 4.415 4.320 0.000 0.000 0.240 19 K C 0.740 177.410 176.600 0.117 0.000 1.036 19 K CA -0.361 56.012 56.287 0.143 0.000 0.888 19 K CB 0.744 33.306 32.500 0.103 0.000 1.071 19 K HN 0.448 nan 8.250 nan 0.000 0.502 20 V N 0.847 120.824 119.914 0.105 0.000 2.379 20 V HA -0.170 3.950 4.120 0.000 0.000 0.243 20 V C 1.599 177.751 176.094 0.097 0.000 1.035 20 V CA 1.863 64.242 62.300 0.131 0.000 1.035 20 V CB -0.489 31.432 31.823 0.162 0.000 0.673 20 V HN 0.882 nan 8.190 nan 0.000 0.457 21 D N -0.163 120.285 120.400 0.079 0.000 2.323 21 D HA -0.110 4.530 4.640 0.000 0.000 0.239 21 D C 1.433 177.744 176.300 0.019 0.000 1.129 21 D CA 0.415 54.456 54.000 0.068 0.000 0.865 21 D CB -0.045 40.795 40.800 0.068 0.000 0.913 21 D HN 0.499 nan 8.370 nan 0.000 0.517 22 Q N -0.442 119.338 119.800 -0.034 0.000 2.282 22 Q HA 0.180 4.520 4.340 0.000 0.000 0.206 22 Q C 0.826 176.679 176.000 -0.245 0.000 0.878 22 Q CA 0.042 55.786 55.803 -0.099 0.000 0.944 22 Q CB 1.490 30.187 28.738 -0.069 0.000 1.100 22 Q HN 0.196 nan 8.270 nan 0.000 0.509 23 V N -2.018 117.734 119.914 -0.271 0.000 3.309 23 V HA 0.137 4.257 4.120 0.000 0.000 0.268 23 V C 0.255 175.870 176.094 -0.799 0.000 1.631 23 V CA 0.242 62.196 62.300 -0.576 0.000 1.018 23 V CB 0.491 31.860 31.823 -0.757 0.000 0.841 23 V HN 0.201 nan 8.190 nan 0.000 0.418 24 F N 0.660 120.614 119.950 0.007 0.000 2.936 24 F HA 0.620 5.147 4.527 0.000 0.000 0.334 24 F C 1.282 177.162 175.800 0.133 0.000 1.170 24 F CA 0.193 58.258 58.000 0.107 0.000 1.104 24 F CB 1.134 40.147 39.000 0.021 0.000 1.216 24 F HN 0.223 nan 8.300 nan 0.000 0.518 25 G N 1.588 110.493 108.800 0.175 0.000 2.855 25 G HA2 -0.205 3.755 3.960 0.000 0.000 0.352 25 G HA3 -0.205 3.755 3.960 0.000 0.000 0.352 25 G C -2.741 172.228 174.900 0.113 0.000 1.415 25 G CA -1.436 43.736 45.100 0.120 0.000 0.871 25 G HN -0.060 nan 8.290 nan 0.000 0.543 26 P HA 0.020 nan 4.420 nan 0.000 0.255 26 P C 0.475 177.820 177.300 0.075 0.000 1.151 26 P CA 0.362 63.500 63.100 0.063 0.000 0.767 26 P CB 0.170 31.898 31.700 0.046 0.000 0.736 27 R N 2.288 122.831 120.500 0.070 0.000 2.585 27 R HA 0.156 4.497 4.340 0.000 0.000 0.275 27 R C 1.208 177.535 176.300 0.043 0.000 1.018 27 R CA 0.567 56.704 56.100 0.062 0.000 1.072 27 R CB -0.655 29.668 30.300 0.038 0.000 0.953 27 R HN 0.520 nan 8.270 nan 0.000 0.419 28 T N -0.965 113.616 114.554 0.045 0.000 2.633 28 T HA 0.544 4.894 4.350 0.000 0.000 0.262 28 T C -0.466 174.249 174.700 0.025 0.000 0.920 28 T CA -0.952 61.168 62.100 0.034 0.000 1.062 28 T CB 1.823 70.716 68.868 0.042 0.000 1.390 28 T HN 0.376 nan 8.240 nan 0.000 0.549 29 K N 0.305 120.719 120.400 0.023 0.000 2.579 29 K HA 0.529 4.849 4.320 0.000 0.000 0.250 29 K C 0.380 176.994 176.600 0.023 0.000 0.952 29 K CA -0.348 55.950 56.287 0.018 0.000 0.857 29 K CB 1.322 33.828 32.500 0.010 0.000 1.123 29 K HN 1.162 nan 8.250 nan 0.000 0.433 30 G N 2.605 111.422 108.800 0.028 0.000 2.162 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 30 G C -0.063 174.856 174.900 0.031 0.000 0.976 30 G CA 0.579 45.696 45.100 0.028 0.000 0.655 30 G HN 0.496 nan 8.290 nan 0.000 0.533 31 K N -0.421 120.002 120.400 0.038 0.000 2.349 31 K HA 0.520 4.840 4.320 0.000 0.000 0.243 31 K C 0.132 176.766 176.600 0.056 0.000 1.058 31 K CA -1.005 55.307 56.287 0.041 0.000 0.871 31 K CB 1.520 34.041 32.500 0.035 0.000 1.337 31 K HN 0.200 nan 8.250 nan 0.000 0.469 32 E N -0.132 120.106 120.200 0.063 0.000 2.422 32 E HA 0.056 4.407 4.350 0.000 0.000 0.260 32 E C 0.417 177.073 176.600 0.093 0.000 1.108 32 E CA 0.845 57.294 56.400 0.082 0.000 0.943 32 E CB 0.292 30.050 29.700 0.097 0.000 0.961 32 E HN 0.798 nan 8.360 nan 0.000 0.443 33 G N 2.360 111.222 108.800 0.103 0.000 2.225 33 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 33 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 33 G C 0.527 175.488 174.900 0.103 0.000 1.024 33 G CA 0.756 45.924 45.100 0.114 0.000 0.784 33 G HN 0.667 nan 8.290 nan 0.000 0.507 34 N N -0.523 118.238 118.700 0.101 0.000 2.461 34 N HA 0.096 4.836 4.740 0.000 0.000 0.188 34 N C 0.477 176.046 175.510 0.097 0.000 1.134 34 N CA -0.276 52.824 53.050 0.084 0.000 0.878 34 N CB -0.027 38.504 38.487 0.072 0.000 0.972 34 N HN 0.364 nan 8.380 nan 0.000 0.456 35 F N 1.452 121.403 119.950 0.002 0.000 2.390 35 F HA 0.547 5.075 4.527 0.000 0.000 0.361 35 F C 0.684 176.487 175.800 0.006 0.000 1.124 35 F CA 0.337 58.335 58.000 -0.003 0.000 1.149 35 F CB 0.349 39.336 39.000 -0.021 0.000 1.160 35 F HN 0.278 nan 8.300 nan 0.000 0.501 36 G N 4.583 113.139 108.800 -0.407 0.000 2.312 36 G HA2 0.232 4.192 3.960 0.000 0.000 0.322 36 G HA3 0.232 4.192 3.960 0.000 0.000 0.322 36 G C -1.891 172.895 174.900 -0.190 0.000 1.645 36 G CA -0.838 44.108 45.100 -0.256 0.000 0.919 36 G HN 0.720 nan 8.290 nan 0.000 0.699 37 D N 0.286 120.586 120.400 -0.167 0.000 2.539 37 D HA 0.527 5.167 4.640 0.000 0.000 0.276 37 D C 0.708 176.982 176.300 -0.044 0.000 1.206 37 D CA -0.338 53.604 54.000 -0.097 0.000 1.081 37 D CB 0.640 41.381 40.800 -0.098 0.000 1.142 37 D HN 0.160 nan 8.370 nan 0.000 0.595 38 D N -0.861 119.523 120.400 -0.027 0.000 2.144 38 D HA -0.148 4.492 4.640 0.000 0.000 0.200 38 D C 1.666 177.968 176.300 0.003 0.000 0.978 38 D CA 1.197 55.194 54.000 -0.006 0.000 0.833 38 D CB -0.199 40.599 40.800 -0.004 0.000 0.961 38 D HN 0.550 nan 8.370 nan 0.000 0.470 39 K N 0.319 120.717 120.400 -0.004 0.000 2.032 39 K HA -0.127 4.193 4.320 0.000 0.000 0.209 39 K C 2.102 178.712 176.600 0.017 0.000 1.048 39 K CA 0.987 57.277 56.287 0.005 0.000 0.927 39 K CB -0.156 32.343 32.500 -0.001 0.000 0.712 39 K HN 0.073 nan 8.250 nan 0.000 0.441 40 M N 0.887 120.494 119.600 0.012 0.000 2.132 40 M HA -0.192 4.288 4.480 0.000 0.000 0.263 40 M C 1.952 178.285 176.300 0.055 0.000 1.065 40 M CA 1.724 57.045 55.300 0.035 0.000 1.122 40 M CB -0.285 32.329 32.600 0.024 0.000 1.365 40 M HN 0.323 nan 8.290 nan 0.000 0.411 41 N N -0.135 118.592 118.700 0.044 0.000 2.013 41 N HA -0.238 4.502 4.740 0.000 0.000 0.195 41 N C 1.425 176.974 175.510 0.065 0.000 1.051 41 N CA 1.940 55.026 53.050 0.059 0.000 0.851 41 N CB -0.101 38.412 38.487 0.043 0.000 1.044 41 N HN 0.425 nan 8.380 nan 0.000 0.422 42 E N 0.196 120.425 120.200 0.049 0.000 2.095 42 E HA -0.268 4.082 4.350 0.000 0.000 0.212 42 E C 1.703 178.337 176.600 0.056 0.000 1.044 42 E CA 1.902 58.330 56.400 0.048 0.000 0.857 42 E CB -0.123 29.596 29.700 0.032 0.000 0.764 42 E HN 0.563 nan 8.360 nan 0.000 0.462 43 E N -0.524 119.707 120.200 0.053 0.000 2.340 43 E HA 0.081 4.431 4.350 0.000 0.000 0.194 43 E C 1.293 177.935 176.600 0.069 0.000 0.996 43 E CA 0.168 56.599 56.400 0.052 0.000 0.869 43 E CB 0.326 30.050 29.700 0.039 0.000 0.835 43 E HN 0.324 nan 8.360 nan 0.000 0.493 44 G N 2.682 111.533 108.800 0.086 0.000 2.685 44 G HA2 -0.433 3.527 3.960 0.000 0.000 0.329 44 G HA3 -0.433 3.527 3.960 0.000 0.000 0.329 44 G C 1.148 176.103 174.900 0.091 0.000 1.271 44 G CA 0.951 46.114 45.100 0.106 0.000 1.003 44 G HN 0.368 nan 8.290 nan 0.000 0.549 45 I N -0.951 119.673 120.570 0.091 0.000 2.462 45 I HA -0.165 4.006 4.170 0.000 0.000 0.259 45 I C 2.156 178.306 176.117 0.054 0.000 1.156 45 I CA 2.613 63.955 61.300 0.070 0.000 1.417 45 I CB -0.471 37.567 38.000 0.064 0.000 1.088 45 I HN 0.172 nan 8.210 nan 0.000 0.442 46 K N 0.432 120.862 120.400 0.051 0.000 2.352 46 K HA 0.128 4.448 4.320 0.000 0.000 0.194 46 K C 0.403 177.025 176.600 0.036 0.000 1.038 46 K CA 0.211 56.520 56.287 0.037 0.000 1.023 46 K CB -0.477 32.040 32.500 0.029 0.000 0.840 46 K HN 0.356 nan 8.250 nan 0.000 0.519 47 D N 0.798 121.224 120.400 0.044 0.000 2.401 47 D HA 0.007 4.647 4.640 0.000 0.000 0.254 47 D C 1.149 177.475 176.300 0.044 0.000 1.192 47 D CA 0.282 54.307 54.000 0.042 0.000 0.885 47 D CB 1.184 42.014 40.800 0.049 0.000 1.147 47 D HN 0.194 nan 8.370 nan 0.000 0.478 48 G N 4.382 113.202 108.800 0.033 0.000 2.432 48 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 48 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 48 G C 1.500 176.424 174.900 0.040 0.000 1.135 48 G CA 0.224 45.342 45.100 0.029 0.000 0.767 48 G HN 0.562 nan 8.290 nan 0.000 0.550 49 R N -0.147 120.383 120.500 0.050 0.000 2.193 49 R HA -0.009 4.331 4.340 0.000 0.000 0.229 49 R C 2.433 178.804 176.300 0.118 0.000 1.110 49 R CA 0.844 56.991 56.100 0.077 0.000 0.988 49 R CB -0.339 30.010 30.300 0.082 0.000 0.871 49 R HN 0.334 nan 8.270 nan 0.000 0.458 50 V N 0.381 120.358 119.914 0.106 0.000 2.323 50 V HA -0.186 3.934 4.120 0.000 0.000 0.244 50 V C 2.081 178.223 176.094 0.079 0.000 1.041 50 V CA 2.068 64.436 62.300 0.113 0.000 1.025 50 V CB -0.459 31.424 31.823 0.100 0.000 0.656 50 V HN 0.341 nan 8.190 nan 0.000 0.451 51 T N 0.614 115.207 114.554 0.065 0.000 2.803 51 T HA -0.188 4.162 4.350 0.000 0.000 0.269 51 T C 2.004 176.748 174.700 0.074 0.000 1.052 51 T CA 1.623 63.756 62.100 0.054 0.000 1.136 51 T CB -0.382 68.511 68.868 0.042 0.000 0.864 51 T HN 0.562 nan 8.240 nan 0.000 0.467 52 A N 1.843 124.719 122.820 0.094 0.000 1.854 52 A HA -0.010 4.310 4.320 0.000 0.000 0.214 52 A C 2.295 180.043 177.584 0.274 0.000 1.192 52 A CA 1.256 53.382 52.037 0.148 0.000 0.611 52 A CB -0.577 18.468 19.000 0.075 0.000 0.832 52 A HN 0.261 nan 8.150 nan 0.000 0.442 53 M N -0.124 119.597 119.600 0.201 0.000 2.144 53 M HA -0.105 4.375 4.480 0.000 0.000 0.260 53 M C 1.983 178.267 176.300 -0.026 0.000 1.067 53 M CA 1.252 56.608 55.300 0.094 0.000 1.095 53 M CB -1.517 31.093 32.600 0.016 0.000 1.365 53 M HN 0.374 nan 8.290 nan 0.000 0.406 54 L N -0.441 120.776 121.223 -0.009 0.000 2.450 54 L HA -0.170 4.170 4.340 0.000 0.000 0.224 54 L C 1.984 178.833 176.870 -0.035 0.000 1.149 54 L CA 0.442 55.254 54.840 -0.046 0.000 0.816 54 L CB -0.747 41.297 42.059 -0.025 0.000 0.932 54 L HN 0.409 nan 8.230 nan 0.000 0.449 55 N N -0.090 118.618 118.700 0.015 0.000 2.459 55 N HA -0.048 4.692 4.740 0.000 0.000 0.181 55 N C 1.581 177.051 175.510 -0.066 0.000 1.046 55 N CA 0.870 53.930 53.050 0.017 0.000 0.904 55 N CB 0.268 38.838 38.487 0.139 0.000 0.964 55 N HN 0.428 nan 8.380 nan 0.000 0.444 56 L N 0.458 121.596 121.223 -0.141 0.000 2.590 56 L HA 0.176 4.516 4.340 0.000 0.000 0.227 56 L C 0.327 177.129 176.870 -0.114 0.000 1.099 56 L CA 0.068 54.790 54.840 -0.197 0.000 0.872 56 L CB 0.505 42.349 42.059 -0.358 0.000 1.088 56 L HN -0.170 nan 8.230 nan 0.000 0.479 57 V N 2.777 122.612 119.914 -0.132 0.000 2.555 57 V HA 0.126 4.246 4.120 0.000 0.000 0.286 57 V C -1.560 174.410 176.094 -0.207 0.000 1.044 57 V CA -1.137 61.068 62.300 -0.158 0.000 1.026 57 V CB 0.733 32.455 31.823 -0.169 0.000 0.981 57 V HN 0.108 nan 8.190 nan 0.000 0.480 58 P HA 0.168 nan 4.420 nan 0.000 0.272 58 P C -0.195 176.889 177.300 -0.359 0.000 1.230 58 P CA -0.272 62.482 63.100 -0.577 0.000 0.788 58 P CB 0.632 31.512 31.700 -1.366 0.000 0.949 59 S N 0.017 115.554 115.700 -0.271 0.000 2.589 59 S HA 0.031 4.501 4.470 0.000 0.000 0.265 59 S C 1.607 176.112 174.600 -0.158 0.000 1.342 59 S CA 0.130 58.235 58.200 -0.157 0.000 1.005 59 S CB -0.041 63.109 63.200 -0.084 0.000 0.909 59 S HN 0.616 nan 8.310 nan 0.000 0.555 60 S N -0.066 115.591 115.700 -0.071 0.000 2.399 60 S HA -0.212 4.258 4.470 0.000 0.000 0.231 60 S C 1.588 176.197 174.600 0.016 0.000 1.022 60 S CA 1.118 59.277 58.200 -0.069 0.000 0.983 60 S CB -1.133 62.058 63.200 -0.016 0.000 0.803 60 S HN 0.820 nan 8.310 nan 0.000 0.480 61 H N 1.012 120.069 119.070 -0.022 0.000 2.357 61 H HA 0.127 4.683 4.556 0.000 0.000 0.301 61 H C 2.608 178.021 175.328 0.142 0.000 1.082 61 H CA 1.189 57.315 56.048 0.130 0.000 1.342 61 H CB -0.229 29.587 29.762 0.091 0.000 1.389 61 H HN 0.631 nan 8.280 nan 0.000 0.511 62 A N 0.250 123.118 122.820 0.080 0.000 1.968 62 A HA -0.138 4.182 4.320 0.000 0.000 0.217 62 A C 2.614 180.093 177.584 -0.175 0.000 1.169 62 A CA 0.969 52.987 52.037 -0.031 0.000 0.638 62 A CB -1.074 17.788 19.000 -0.230 0.000 0.812 62 A HN 0.529 nan 8.150 nan 0.000 0.446 63 C N -0.743 118.374 119.300 -0.305 0.000 2.436 63 C HA -0.051 4.409 4.460 0.000 0.000 0.277 63 C C 2.526 177.436 174.990 -0.132 0.000 1.241 63 C CA 1.221 60.048 59.018 -0.317 0.000 1.721 63 C CB -1.364 26.104 27.740 -0.454 0.000 2.043 63 C HN 0.621 nan 8.230 nan 0.000 0.472 64 L N -0.727 120.372 121.223 -0.207 0.000 2.046 64 L HA -0.092 4.248 4.340 0.000 0.000 0.208 64 L C 1.996 178.602 176.870 -0.441 0.000 1.077 64 L CA 1.990 56.617 54.840 -0.356 0.000 0.747 64 L CB -0.401 41.174 42.059 -0.806 0.000 0.896 64 L HN 0.372 nan 8.230 nan 0.000 0.432 65 F N -2.425 117.567 119.950 0.070 0.000 2.720 65 F HA 0.214 4.741 4.527 0.000 0.000 0.301 65 F C 1.974 177.851 175.800 0.128 0.000 1.103 65 F CA 0.409 58.458 58.000 0.080 0.000 1.291 65 F CB 0.059 39.086 39.000 0.044 0.000 1.086 65 F HN -0.083 nan 8.300 nan 0.000 0.592 66 G N -0.901 108.098 108.800 0.333 0.000 2.850 66 G HA2 0.067 4.027 3.960 0.000 0.000 0.211 66 G HA3 0.067 4.027 3.960 0.000 0.000 0.211 66 G C 0.676 175.811 174.900 0.391 0.000 1.124 66 G CA 0.029 45.361 45.100 0.388 0.000 0.769 66 G HN 0.100 nan 8.290 nan 0.000 0.535 67 S N -0.096 115.862 115.700 0.429 0.000 2.587 67 S HA 0.286 4.756 4.470 0.000 0.000 0.260 67 S C 0.414 175.108 174.600 0.157 0.000 1.353 67 S CA -0.288 58.113 58.200 0.335 0.000 0.995 67 S CB 1.016 64.438 63.200 0.369 0.000 0.912 67 S HN 0.372 nan 8.310 nan 0.000 0.568 68 R N 0.990 121.551 120.500 0.101 0.000 2.265 68 R HA 0.496 4.836 4.340 0.000 0.000 0.319 68 R C -1.609 174.706 176.300 0.026 0.000 1.006 68 R CA -0.316 55.810 56.100 0.044 0.000 0.880 68 R CB 0.518 30.827 30.300 0.015 0.000 1.077 68 R HN 0.398 nan 8.270 nan 0.000 0.454 69 V N 3.487 123.386 119.914 -0.026 0.000 2.495 69 V HA 0.383 4.503 4.120 0.000 0.000 0.298 69 V C -0.391 175.618 176.094 -0.142 0.000 1.031 69 V CA -0.517 61.702 62.300 -0.136 0.000 0.871 69 V CB 2.132 33.852 31.823 -0.172 0.000 0.988 69 V HN 0.819 nan 8.190 nan 0.000 0.432 70 T N 6.816 121.260 114.554 -0.185 0.000 2.930 70 T HA 0.416 4.766 4.350 0.000 0.000 0.313 70 T C -2.863 171.757 174.700 -0.133 0.000 1.019 70 T CA -0.949 61.079 62.100 -0.120 0.000 1.004 70 T CB 1.818 70.640 68.868 -0.076 0.000 0.987 70 T HN 0.464 nan 8.240 nan 0.000 0.456 71 P HA 0.457 nan 4.420 nan 0.000 0.293 71 P C -0.862 176.417 177.300 -0.036 0.000 1.300 71 P CA -0.710 62.339 63.100 -0.085 0.000 0.792 71 P CB 1.057 32.709 31.700 -0.080 0.000 0.925 72 K N 3.665 124.067 120.400 0.004 0.000 2.426 72 K HA 0.444 4.765 4.320 0.000 0.000 0.254 72 K C -0.801 175.842 176.600 0.072 0.000 0.936 72 K CA -0.750 55.552 56.287 0.024 0.000 0.801 72 K CB 1.085 33.589 32.500 0.006 0.000 1.139 72 K HN 0.412 nan 8.250 nan 0.000 0.424 73 L N 4.331 125.579 121.223 0.041 0.000 2.290 73 L HA 0.298 4.638 4.340 0.000 0.000 0.284 73 L C 0.047 176.957 176.870 0.067 0.000 1.078 73 L CA -0.339 54.536 54.840 0.057 0.000 0.815 73 L CB 1.107 43.180 42.059 0.023 0.000 1.162 73 L HN 0.528 nan 8.230 nan 0.000 0.435 74 Q N 3.284 123.158 119.800 0.124 0.000 2.451 74 Q HA 0.357 4.697 4.340 0.000 0.000 0.281 74 Q C -1.826 174.222 176.000 0.081 0.000 1.099 74 Q CA -1.885 53.976 55.803 0.097 0.000 0.806 74 Q CB 1.799 30.613 28.738 0.127 0.000 1.419 74 Q HN 0.208 nan 8.270 nan 0.000 0.427 75 P HA -0.185 nan 4.420 nan 0.000 0.218 75 P C 0.550 177.875 177.300 0.042 0.000 1.146 75 P CA 1.592 64.713 63.100 0.034 0.000 0.820 75 P CB 0.286 31.999 31.700 0.021 0.000 0.778 76 D N -2.099 118.346 120.400 0.076 0.000 2.349 76 D HA 0.179 4.819 4.640 0.000 0.000 0.214 76 D C 0.981 177.289 176.300 0.014 0.000 1.063 76 D CA 0.496 54.527 54.000 0.052 0.000 0.847 76 D CB 0.394 41.232 40.800 0.063 0.000 0.933 76 D HN 0.193 nan 8.370 nan 0.000 0.513 77 G N 0.247 109.058 108.800 0.019 0.000 2.278 77 G HA2 0.149 4.109 3.960 0.000 0.000 0.265 77 G HA3 0.149 4.109 3.960 0.000 0.000 0.265 77 G C -1.926 172.935 174.900 -0.064 0.000 1.329 77 G CA -0.451 44.620 45.100 -0.048 0.000 1.017 77 G HN 0.290 nan 8.290 nan 0.000 0.472 78 L N 1.379 122.523 121.223 -0.131 0.000 2.275 78 L HA 0.700 5.040 4.340 0.000 0.000 0.288 78 L C -0.276 176.444 176.870 -0.251 0.000 1.046 78 L CA -0.708 54.070 54.840 -0.102 0.000 0.805 78 L CB 0.741 42.758 42.059 -0.070 0.000 1.193 78 L HN 0.608 nan 8.230 nan 0.000 0.426 79 H N 7.006 126.053 119.070 -0.039 0.000 2.685 79 H HA 0.276 4.832 4.556 0.000 0.000 0.286 79 H C -0.745 174.528 175.328 -0.091 0.000 1.102 79 H CA -0.375 55.646 56.048 -0.045 0.000 1.254 79 H CB 1.276 31.015 29.762 -0.038 0.000 1.397 79 H HN 0.547 nan 8.280 nan 0.000 0.473 80 L N 4.333 125.506 121.223 -0.083 0.000 2.259 80 L HA 0.205 4.545 4.340 0.000 0.000 0.288 80 L C 0.309 176.939 176.870 -0.401 0.000 1.051 80 L CA -0.314 54.364 54.840 -0.272 0.000 0.824 80 L CB 0.496 42.365 42.059 -0.318 0.000 1.206 80 L HN 0.321 nan 8.230 nan 0.000 0.429 81 K N 4.743 124.923 120.400 -0.367 0.000 2.211 81 K HA 0.411 4.731 4.320 0.000 0.000 0.275 81 K C -1.429 174.910 176.600 -0.434 0.000 1.024 81 K CA -0.479 55.664 56.287 -0.239 0.000 0.887 81 K CB 0.836 33.288 32.500 -0.081 0.000 1.084 81 K HN 0.225 nan 8.250 nan 0.000 0.463 82 F N 2.717 122.679 119.950 0.021 0.000 2.444 82 F HA 0.308 4.835 4.527 0.000 0.000 0.342 82 F C -0.110 175.722 175.800 0.054 0.000 1.121 82 F CA -0.775 57.242 58.000 0.028 0.000 0.997 82 F CB 1.626 40.636 39.000 0.015 0.000 1.130 82 F HN 0.409 nan 8.300 nan 0.000 0.454 83 E N 3.726 124.049 120.200 0.205 0.000 2.141 83 E HA 0.327 4.677 4.350 0.000 0.000 0.259 83 E C -1.547 175.159 176.600 0.178 0.000 0.883 83 E CA -0.562 55.928 56.400 0.151 0.000 0.744 83 E CB 1.810 31.549 29.700 0.064 0.000 1.150 83 E HN 0.461 nan 8.360 nan 0.000 0.420 84 F N 2.004 121.981 119.950 0.045 0.000 2.467 84 F HA 0.349 4.876 4.527 0.000 0.000 0.336 84 F C -0.576 175.222 175.800 -0.003 0.000 1.123 84 F CA -0.443 57.570 58.000 0.022 0.000 0.964 84 F CB 1.684 40.688 39.000 0.006 0.000 1.136 84 F HN 0.125 nan 8.300 nan 0.000 0.447 85 T N 4.228 118.396 114.554 -0.642 0.000 2.758 85 T HA 0.320 4.670 4.350 0.000 0.000 0.285 85 T C -0.317 174.034 174.700 -0.582 0.000 0.981 85 T CA -0.470 61.383 62.100 -0.411 0.000 0.965 85 T CB 1.031 69.737 68.868 -0.270 0.000 0.927 85 T HN 0.539 nan 8.240 nan 0.000 0.448 86 T N 3.238 117.692 114.554 -0.167 0.000 2.806 86 T HA 0.428 4.778 4.350 0.000 0.000 0.290 86 T C 0.114 174.776 174.700 -0.062 0.000 0.966 86 T CA -0.480 61.598 62.100 -0.035 0.000 1.060 86 T CB 0.752 69.677 68.868 0.095 0.000 0.927 86 T HN 0.318 nan 8.240 nan 0.000 0.485 87 V N 4.568 124.454 119.914 -0.048 0.000 2.347 87 V HA 0.303 4.423 4.120 0.000 0.000 0.280 87 V C 0.066 176.169 176.094 0.016 0.000 1.021 87 V CA -0.807 61.483 62.300 -0.016 0.000 0.847 87 V CB 1.475 33.286 31.823 -0.020 0.000 0.990 87 V HN 0.694 nan 8.190 nan 0.000 0.444 88 V N 7.654 127.602 119.914 0.057 0.000 2.348 88 V HA 0.287 4.408 4.120 0.000 0.000 0.270 88 V C -1.999 174.215 176.094 0.200 0.000 1.037 88 V CA -1.717 60.663 62.300 0.134 0.000 0.872 88 V CB 0.961 32.901 31.823 0.195 0.000 1.002 88 V HN 0.761 nan 8.190 nan 0.000 0.464 89 P HA 0.119 nan 4.420 nan 0.000 0.266 89 P C 0.888 178.143 177.300 -0.076 0.000 1.195 89 P CA -0.146 62.972 63.100 0.029 0.000 0.768 89 P CB 0.656 32.361 31.700 0.009 0.000 0.838 90 R N 2.507 122.814 120.500 -0.323 0.000 2.139 90 R HA -0.208 4.132 4.340 0.000 0.000 0.243 90 R C 0.346 176.287 176.300 -0.597 0.000 1.145 90 R CA 2.263 57.823 56.100 -0.901 0.000 0.976 90 R CB -0.363 29.561 30.300 -0.627 0.000 0.866 90 R HN 0.599 nan 8.270 nan 0.000 0.449 91 D N -0.617 119.633 120.400 -0.250 0.000 2.395 91 D HA 0.016 4.656 4.640 0.000 0.000 0.226 91 D C -0.389 175.896 176.300 -0.025 0.000 1.146 91 D CA -0.307 53.622 54.000 -0.120 0.000 0.830 91 D CB 0.128 40.880 40.800 -0.080 0.000 0.958 91 D HN 0.071 nan 8.370 nan 0.000 0.501 92 D N 1.617 122.032 120.400 0.025 0.000 2.389 92 D HA 0.001 4.641 4.640 0.000 0.000 0.247 92 D C -0.936 175.445 176.300 0.135 0.000 1.128 92 D CA -1.714 52.350 54.000 0.108 0.000 0.884 92 D CB 1.627 42.537 40.800 0.183 0.000 1.194 92 D HN -0.045 nan 8.370 nan 0.000 0.441 93 P HA -0.132 nan 4.420 nan 0.000 0.221 93 P C 0.600 177.945 177.300 0.076 0.000 1.145 93 P CA 0.995 64.140 63.100 0.076 0.000 0.795 93 P CB 0.464 32.192 31.700 0.047 0.000 0.775 94 Q N -2.046 117.814 119.800 0.100 0.000 2.219 94 Q HA 0.130 4.470 4.340 0.000 0.000 0.209 94 Q C 1.487 177.528 176.000 0.067 0.000 0.854 94 Q CA -0.332 55.454 55.803 -0.029 0.000 0.960 94 Q CB -0.418 28.215 28.738 -0.175 0.000 1.116 94 Q HN 0.286 nan 8.270 nan 0.000 0.500 95 F N 2.348 122.356 119.950 0.097 0.000 2.102 95 F HA -0.209 4.318 4.527 0.000 0.000 0.298 95 F C 1.289 177.151 175.800 0.102 0.000 1.105 95 F CA 1.677 59.770 58.000 0.155 0.000 1.239 95 F CB 0.289 39.349 39.000 0.101 0.000 0.991 95 F HN 0.004 nan 8.300 nan 0.000 0.474 96 D N 0.006 120.487 120.400 0.135 0.000 2.117 96 D HA -0.230 4.410 4.640 0.000 0.000 0.197 96 D C 2.007 178.243 176.300 -0.108 0.000 0.987 96 D CA 1.454 55.448 54.000 -0.009 0.000 0.829 96 D CB -0.774 40.080 40.800 0.091 0.000 0.961 96 D HN 0.505 nan 8.370 nan 0.000 0.460 97 N N -0.688 117.942 118.700 -0.117 0.000 2.216 97 N HA -0.133 4.608 4.740 0.000 0.000 0.183 97 N C 1.810 177.233 175.510 -0.145 0.000 1.017 97 N CA 0.450 53.404 53.050 -0.160 0.000 0.861 97 N CB 0.043 38.392 38.487 -0.230 0.000 0.986 97 N HN 0.212 nan 8.380 nan 0.000 0.428 98 Y N 0.686 120.939 120.300 -0.078 0.000 2.181 98 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 98 Y C 2.516 178.342 175.900 -0.123 0.000 1.146 98 Y CA 0.727 58.782 58.100 -0.075 0.000 1.164 98 Y CB -0.204 38.214 38.460 -0.069 0.000 0.982 98 Y HN -0.077 nan 8.280 nan 0.000 0.515 99 V N 0.502 120.340 119.914 -0.127 0.000 2.407 99 V HA -0.332 3.788 4.120 0.000 0.000 0.248 99 V C 2.278 178.321 176.094 -0.085 0.000 1.055 99 V CA 2.192 64.372 62.300 -0.199 0.000 1.049 99 V CB -0.626 30.924 31.823 -0.454 0.000 0.662 99 V HN 0.343 nan 8.190 nan 0.000 0.455 100 K N 0.366 120.720 120.400 -0.077 0.000 2.026 100 K HA -0.164 4.156 4.320 0.000 0.000 0.208 100 K C 2.063 178.658 176.600 -0.008 0.000 1.048 100 K CA 1.884 58.147 56.287 -0.040 0.000 0.929 100 K CB -0.286 32.189 32.500 -0.042 0.000 0.713 100 K HN 0.430 nan 8.250 nan 0.000 0.439 101 I N 0.846 121.433 120.570 0.029 0.000 2.179 101 I HA -0.350 3.820 4.170 0.000 0.000 0.242 101 I C 2.479 178.647 176.117 0.085 0.000 1.088 101 I CA 0.994 62.338 61.300 0.072 0.000 1.357 101 I CB -0.443 37.647 38.000 0.150 0.000 1.051 101 I HN 0.341 nan 8.210 nan 0.000 0.409 102 C N 0.820 120.219 119.300 0.166 0.000 2.396 102 C HA -0.220 4.240 4.460 0.000 0.000 0.277 102 C C 2.451 177.457 174.990 0.026 0.000 1.231 102 C CA 1.044 60.166 59.018 0.173 0.000 1.775 102 C CB -1.125 26.710 27.740 0.159 0.000 2.036 102 C HN 0.536 nan 8.230 nan 0.000 0.484 103 D N -0.100 120.299 120.400 -0.001 0.000 2.117 103 D HA -0.108 4.532 4.640 0.000 0.000 0.198 103 D C 2.318 178.587 176.300 -0.052 0.000 0.982 103 D CA 1.122 55.107 54.000 -0.024 0.000 0.828 103 D CB -0.494 40.292 40.800 -0.023 0.000 0.967 103 D HN 0.610 nan 8.370 nan 0.000 0.464 104 Q N -0.587 119.175 119.800 -0.064 0.000 2.020 104 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 104 Q C 2.131 178.033 176.000 -0.165 0.000 0.982 104 Q CA 1.320 57.069 55.803 -0.090 0.000 0.838 104 Q CB 0.020 28.714 28.738 -0.074 0.000 0.899 104 Q HN 0.291 nan 8.270 nan 0.000 0.423 105 C N -0.851 118.276 119.300 -0.288 0.000 2.700 105 C HA 0.199 4.660 4.460 0.000 0.000 0.297 105 C C 0.739 175.325 174.990 -0.672 0.000 1.293 105 C CA -0.624 58.044 59.018 -0.583 0.000 1.756 105 C CB 0.425 27.542 27.740 -1.039 0.000 2.210 105 C HN 0.136 nan 8.230 nan 0.000 0.553 106 V N 3.591 123.246 119.914 -0.431 0.000 2.425 106 V HA 0.129 4.250 4.120 0.000 0.000 0.276 106 V C -0.009 176.026 176.094 -0.098 0.000 1.017 106 V CA 1.174 63.395 62.300 -0.131 0.000 1.062 106 V CB -0.293 31.571 31.823 0.068 0.000 0.997 106 V HN 0.579 nan 8.190 nan 0.000 0.476 107 D N 3.950 124.306 120.400 -0.074 0.000 2.907 107 D HA -0.143 4.497 4.640 0.000 0.000 0.226 107 D C 1.088 177.351 176.300 -0.061 0.000 1.141 107 D CA 1.325 55.301 54.000 -0.041 0.000 0.779 107 D CB -1.186 39.605 40.800 -0.015 0.000 1.095 107 D HN 0.845 nan 8.370 nan 0.000 0.430 108 G N -0.341 108.398 108.800 -0.103 0.000 3.575 108 G HA2 0.304 4.264 3.960 0.000 0.000 0.273 108 G HA3 0.304 4.264 3.960 0.000 0.000 0.273 108 G C 0.512 175.366 174.900 -0.076 0.000 1.053 108 G CA 0.099 45.138 45.100 -0.102 0.000 0.803 108 G HN 0.337 nan 8.290 nan 0.000 0.528 109 V N 0.781 120.663 119.914 -0.053 0.000 2.599 109 V HA 0.419 4.539 4.120 0.000 0.000 0.300 109 V C 1.563 177.645 176.094 -0.021 0.000 1.034 109 V CA 2.059 64.341 62.300 -0.029 0.000 1.115 109 V CB 0.680 32.497 31.823 -0.010 0.000 0.934 109 V HN 1.070 nan 8.190 nan 0.000 0.485 110 G N 4.033 112.824 108.800 -0.015 0.000 2.299 110 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 110 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 110 G C 0.472 175.363 174.900 -0.015 0.000 1.027 110 G CA 0.675 45.768 45.100 -0.011 0.000 0.619 110 G HN 1.628 nan 8.290 nan 0.000 0.513 111 T N -1.273 113.267 114.554 -0.023 0.000 2.918 111 T HA 0.772 5.122 4.350 0.000 0.000 0.283 111 T C 0.064 174.748 174.700 -0.027 0.000 1.001 111 T CA -0.240 61.845 62.100 -0.025 0.000 1.041 111 T CB 2.340 71.189 68.868 -0.032 0.000 1.028 111 T HN 0.557 nan 8.240 nan 0.000 0.511 112 R N 1.396 121.882 120.500 -0.023 0.000 2.854 112 R HA 0.612 4.952 4.340 0.000 0.000 0.271 112 R C -1.854 174.432 176.300 -0.023 0.000 0.994 112 R CA -1.868 54.219 56.100 -0.022 0.000 0.945 112 R CB 1.636 31.928 30.300 -0.014 0.000 1.194 112 R HN 0.616 nan 8.270 nan 0.000 0.476 113 P HA 0.157 nan 4.420 nan 0.000 0.339 113 P C -1.151 176.141 177.300 -0.013 0.000 1.376 113 P CA -0.313 62.776 63.100 -0.020 0.000 0.797 113 P CB 0.265 31.953 31.700 -0.020 0.000 1.872 114 K N -1.281 119.112 120.400 -0.011 0.000 6.958 114 K HA -0.072 4.248 4.320 0.000 0.000 0.778 114 K C -1.015 175.580 176.600 -0.009 0.000 2.415 114 K CA 1.088 57.370 56.287 -0.008 0.000 1.749 114 K CB -1.222 31.274 32.500 -0.007 0.000 2.102 114 K HN 0.727 nan 8.250 nan 0.000 0.285 115 D N 0.000 120.395 120.400 -0.008 0.000 6.856 115 D HA 0.000 4.640 4.640 0.000 0.000 0.175 115 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 115 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683