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 1p3f_1_B DATA FIRST_RESID 23 DATA SEQUENCE RDNIQGITKP AIRRLARRGG VKCISGLIYE ETRGVLKVFL ENVIRDAVTY DATA SEQUENCE TEHAKRKTVT AMDVVYALKR QGRTLYGFGG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.303 176.300 0.005 0.000 0.893 23 R CA 0.000 56.102 56.100 0.003 0.000 0.921 23 R CB 0.000 30.301 30.300 0.002 0.000 0.687 24 D N 0.510 120.914 120.400 0.006 0.000 2.350 24 D HA 0.285 4.925 4.640 0.000 0.000 0.245 24 D C 0.072 176.378 176.300 0.010 0.000 1.036 24 D CA -0.484 53.521 54.000 0.008 0.000 0.848 24 D CB 1.679 42.485 40.800 0.010 0.000 1.307 24 D HN 0.527 nan 8.370 nan 0.000 0.469 25 N N 2.465 121.171 118.700 0.011 0.000 2.120 25 N HA -0.153 4.588 4.740 0.000 0.000 0.188 25 N C 1.591 177.111 175.510 0.017 0.000 1.024 25 N CA 0.628 53.686 53.050 0.013 0.000 0.852 25 N CB 0.042 38.537 38.487 0.014 0.000 1.003 25 N HN 0.477 nan 8.380 nan 0.000 0.424 26 I N 1.972 122.554 120.570 0.020 0.000 2.493 26 I HA -0.151 4.019 4.170 0.000 0.000 0.254 26 I C 1.671 177.804 176.117 0.026 0.000 1.160 26 I CA 1.212 62.526 61.300 0.025 0.000 1.445 26 I CB -0.315 37.701 38.000 0.027 0.000 1.086 26 I HN 0.025 nan 8.210 nan 0.000 0.433 27 Q N -0.157 119.656 119.800 0.020 0.000 2.444 27 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 27 Q C 2.034 178.041 176.000 0.012 0.000 0.948 27 Q CA 0.819 56.633 55.803 0.018 0.000 0.946 27 Q CB -0.221 28.525 28.738 0.013 0.000 1.027 27 Q HN 0.588 nan 8.270 nan 0.000 0.513 28 G N 0.486 109.294 108.800 0.013 0.000 2.484 28 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 28 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 28 G C 0.802 175.710 174.900 0.013 0.000 1.130 28 G CA -0.058 45.048 45.100 0.010 0.000 0.784 28 G HN 0.166 nan 8.290 nan 0.000 0.543 29 I N 3.158 123.740 120.570 0.020 0.000 2.308 29 I HA 0.154 4.324 4.170 0.000 0.000 0.293 29 I C 1.035 177.168 176.117 0.025 0.000 1.078 29 I CA -0.355 60.960 61.300 0.025 0.000 1.292 29 I CB -0.331 37.690 38.000 0.035 0.000 1.423 29 I HN 0.008 nan 8.210 nan 0.000 0.493 30 T N 2.397 116.958 114.554 0.012 0.000 2.849 30 T HA 0.198 4.548 4.350 0.000 0.000 0.284 30 T C 1.206 175.897 174.700 -0.015 0.000 1.004 30 T CA -0.594 61.500 62.100 -0.010 0.000 1.021 30 T CB 1.806 70.659 68.868 -0.025 0.000 1.013 30 T HN 0.677 nan 8.240 nan 0.000 0.527 31 K N 0.846 121.182 120.400 -0.107 0.000 2.063 31 K HA -0.041 4.279 4.320 0.000 0.000 0.208 31 K C -0.887 175.643 176.600 -0.117 0.000 1.048 31 K CA 1.256 57.387 56.287 -0.261 0.000 0.928 31 K CB -1.242 30.901 32.500 -0.595 0.000 0.713 31 K HN 0.437 nan 8.250 nan 0.000 0.442 32 P HA -0.084 nan 4.420 nan 0.000 0.218 32 P C 0.727 178.034 177.300 0.011 0.000 1.149 32 P CA 1.643 64.724 63.100 -0.032 0.000 0.817 32 P CB 0.045 31.724 31.700 -0.035 0.000 0.785 33 A N -0.645 122.185 122.820 0.016 0.000 1.872 33 A HA -0.109 4.211 4.320 0.000 0.000 0.214 33 A C 2.132 179.748 177.584 0.053 0.000 1.187 33 A CA 1.138 53.192 52.037 0.028 0.000 0.614 33 A CB -1.529 17.484 19.000 0.022 0.000 0.826 33 A HN 0.079 nan 8.150 nan 0.000 0.442 34 I N -0.677 119.950 120.570 0.095 0.000 2.264 34 I HA -0.269 3.901 4.170 0.000 0.000 0.248 34 I C 2.648 178.849 176.117 0.139 0.000 1.111 34 I CA 1.659 63.038 61.300 0.132 0.000 1.382 34 I CB -0.273 37.879 38.000 0.253 0.000 1.060 34 I HN 0.382 nan 8.210 nan 0.000 0.418 35 R N 1.174 121.778 120.500 0.174 0.000 2.070 35 R HA -0.167 4.173 4.340 0.000 0.000 0.232 35 R C 2.520 178.861 176.300 0.069 0.000 1.138 35 R CA 1.556 57.745 56.100 0.148 0.000 0.936 35 R CB -0.217 30.155 30.300 0.121 0.000 0.839 35 R HN 0.158 nan 8.270 nan 0.000 0.429 36 R N 0.254 120.781 120.500 0.045 0.000 2.140 36 R HA -0.205 4.135 4.340 0.000 0.000 0.250 36 R C 2.391 178.701 176.300 0.017 0.000 1.150 36 R CA 2.040 58.155 56.100 0.025 0.000 0.966 36 R CB -0.545 29.765 30.300 0.017 0.000 0.869 36 R HN 0.302 nan 8.270 nan 0.000 0.445 37 L N -0.238 120.995 121.223 0.017 0.000 1.976 37 L HA -0.215 4.125 4.340 0.000 0.000 0.209 37 L C 2.727 179.593 176.870 -0.007 0.000 1.071 37 L CA 1.485 56.324 54.840 -0.002 0.000 0.746 37 L CB -0.711 41.342 42.059 -0.010 0.000 0.890 37 L HN 0.247 nan 8.230 nan 0.000 0.432 38 A N -0.066 122.753 122.820 -0.001 0.000 1.915 38 A HA -0.282 4.038 4.320 0.000 0.000 0.220 38 A C 2.386 179.967 177.584 -0.005 0.000 1.198 38 A CA 2.002 54.034 52.037 -0.009 0.000 0.647 38 A CB -0.617 18.382 19.000 -0.002 0.000 0.825 38 A HN 0.314 nan 8.150 nan 0.000 0.456 39 R N -0.926 119.577 120.500 0.006 0.000 2.083 39 R HA -0.161 4.179 4.340 0.000 0.000 0.237 39 R C 2.368 178.666 176.300 -0.002 0.000 1.137 39 R CA 1.781 57.884 56.100 0.005 0.000 0.951 39 R CB -0.743 29.563 30.300 0.010 0.000 0.851 39 R HN 0.700 nan 8.270 nan 0.000 0.434 40 R N 0.256 120.754 120.500 -0.004 0.000 2.127 40 R HA -0.087 4.253 4.340 0.000 0.000 0.238 40 R C 1.852 178.144 176.300 -0.013 0.000 1.134 40 R CA 1.576 57.671 56.100 -0.008 0.000 0.975 40 R CB -0.440 29.854 30.300 -0.010 0.000 0.865 40 R HN 0.308 nan 8.270 nan 0.000 0.447 41 G N -1.061 107.728 108.800 -0.018 0.000 3.124 41 G HA2 0.138 4.098 3.960 0.000 0.000 0.212 41 G HA3 0.138 4.098 3.960 0.000 0.000 0.212 41 G C 0.640 175.529 174.900 -0.018 0.000 1.181 41 G CA 0.245 45.331 45.100 -0.022 0.000 0.803 41 G HN 0.528 nan 8.290 nan 0.000 0.529 42 G N -1.032 107.761 108.800 -0.012 0.000 2.221 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 42 G C 0.074 174.968 174.900 -0.010 0.000 1.041 42 G CA 0.152 45.246 45.100 -0.010 0.000 0.807 42 G HN 0.654 nan 8.290 nan 0.000 0.502 43 V N 0.075 119.983 119.914 -0.010 0.000 2.439 43 V HA 0.517 4.637 4.120 0.000 0.000 0.282 43 V C 1.336 177.428 176.094 -0.003 0.000 1.039 43 V CA 0.440 62.733 62.300 -0.011 0.000 0.913 43 V CB 1.728 33.540 31.823 -0.018 0.000 0.983 43 V HN 0.467 nan 8.190 nan 0.000 0.460 44 K N 2.545 122.944 120.400 -0.002 0.000 2.287 44 K HA 0.194 4.514 4.320 0.000 0.000 0.199 44 K C 0.167 176.772 176.600 0.007 0.000 1.061 44 K CA 0.347 56.636 56.287 0.003 0.000 0.976 44 K CB 0.496 32.997 32.500 0.001 0.000 0.898 44 K HN 0.652 nan 8.250 nan 0.000 0.492 45 C N 1.457 120.759 119.300 0.003 0.000 2.408 45 C HA 0.581 5.041 4.460 0.000 0.000 0.321 45 C C -0.578 174.413 174.990 0.001 0.000 1.245 45 C CA -0.942 58.080 59.018 0.007 0.000 1.523 45 C CB 0.656 28.399 27.740 0.004 0.000 2.178 45 C HN 0.343 nan 8.230 nan 0.000 0.488 46 I N 2.838 123.417 120.570 0.015 0.000 2.448 46 I HA 0.189 4.359 4.170 0.000 0.000 0.281 46 I C 0.486 176.599 176.117 -0.007 0.000 1.027 46 I CA 0.163 61.457 61.300 -0.010 0.000 1.111 46 I CB 1.401 39.407 38.000 0.011 0.000 1.236 46 I HN 0.703 nan 8.210 nan 0.000 0.452 47 S N 3.983 119.659 115.700 -0.041 0.000 2.573 47 S HA -0.020 4.450 4.470 0.000 0.000 0.297 47 S C 1.594 176.178 174.600 -0.027 0.000 1.280 47 S CA 0.594 58.777 58.200 -0.028 0.000 1.061 47 S CB 0.858 64.031 63.200 -0.046 0.000 0.812 47 S HN 0.855 nan 8.310 nan 0.000 0.500 48 G N 4.059 112.901 108.800 0.070 0.000 2.470 48 G HA2 -0.098 3.862 3.960 0.000 0.000 0.220 48 G HA3 -0.098 3.862 3.960 0.000 0.000 0.220 48 G C 1.124 176.102 174.900 0.131 0.000 1.121 48 G CA 0.554 45.769 45.100 0.193 0.000 0.766 48 G HN 0.739 nan 8.290 nan 0.000 0.553 49 L N 0.535 121.766 121.223 0.014 0.000 2.552 49 L HA 0.102 4.442 4.340 0.000 0.000 0.227 49 L C 2.372 179.192 176.870 -0.082 0.000 1.146 49 L CA -0.353 54.484 54.840 -0.005 0.000 0.858 49 L CB -0.099 41.955 42.059 -0.009 0.000 0.969 49 L HN 0.101 nan 8.230 nan 0.000 0.451 50 I N -0.446 119.981 120.570 -0.238 0.000 2.113 50 I HA -0.311 3.859 4.170 0.000 0.000 0.238 50 I C 2.494 178.383 176.117 -0.380 0.000 1.070 50 I CA 1.877 62.956 61.300 -0.368 0.000 1.332 50 I CB -1.181 36.462 38.000 -0.596 0.000 1.044 50 I HN 0.195 nan 8.210 nan 0.000 0.402 51 Y N 1.430 121.728 120.300 -0.004 0.000 2.062 51 Y HA -0.269 4.281 4.550 0.000 0.000 0.276 51 Y C 2.677 178.577 175.900 -0.001 0.000 1.189 51 Y CA 1.526 59.624 58.100 -0.003 0.000 1.130 51 Y CB -1.128 37.330 38.460 -0.003 0.000 0.959 51 Y HN 0.221 nan 8.280 nan 0.000 0.499 52 E N 0.195 120.462 120.200 0.111 0.000 2.051 52 E HA -0.237 4.113 4.350 0.000 0.000 0.192 52 E C 2.199 178.812 176.600 0.023 0.000 0.991 52 E CA 1.436 57.877 56.400 0.067 0.000 0.799 52 E CB -0.417 29.317 29.700 0.056 0.000 0.748 52 E HN 0.550 nan 8.360 nan 0.000 0.449 53 E N 0.410 120.603 120.200 -0.011 0.000 2.171 53 E HA -0.150 4.200 4.350 0.000 0.000 0.197 53 E C 1.874 178.461 176.600 -0.022 0.000 0.997 53 E CA 1.874 58.260 56.400 -0.023 0.000 0.810 53 E CB -0.141 29.532 29.700 -0.044 0.000 0.738 53 E HN 0.120 nan 8.360 nan 0.000 0.467 54 T N 0.217 114.750 114.554 -0.036 0.000 2.737 54 T HA -0.091 4.259 4.350 0.000 0.000 0.265 54 T C 1.767 176.471 174.700 0.006 0.000 1.038 54 T CA 1.364 63.447 62.100 -0.027 0.000 1.144 54 T CB -0.215 68.629 68.868 -0.039 0.000 0.866 54 T HN 0.211 nan 8.240 nan 0.000 0.434 55 R N 0.652 121.168 120.500 0.028 0.000 2.091 55 R HA -0.066 4.275 4.340 0.000 0.000 0.238 55 R C 2.882 179.203 176.300 0.035 0.000 1.136 55 R CA 1.435 57.558 56.100 0.038 0.000 0.959 55 R CB -0.842 29.487 30.300 0.048 0.000 0.856 55 R HN 0.449 nan 8.270 nan 0.000 0.437 56 G N 0.378 109.195 108.800 0.028 0.000 2.432 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 56 G C 1.456 176.378 174.900 0.038 0.000 1.135 56 G CA 0.479 45.597 45.100 0.029 0.000 0.767 56 G HN 0.147 nan 8.290 nan 0.000 0.550 57 V N 0.357 120.291 119.914 0.032 0.000 2.379 57 V HA -0.059 4.061 4.120 0.000 0.000 0.245 57 V C 2.621 178.763 176.094 0.080 0.000 1.044 57 V CA 1.540 63.867 62.300 0.044 0.000 1.036 57 V CB -0.067 31.765 31.823 0.014 0.000 0.664 57 V HN 0.378 nan 8.190 nan 0.000 0.453 58 L N 0.276 121.536 121.223 0.061 0.000 2.141 58 L HA -0.104 4.236 4.340 0.000 0.000 0.209 58 L C 2.305 179.255 176.870 0.132 0.000 1.094 58 L CA 2.024 56.922 54.840 0.096 0.000 0.763 58 L CB -0.765 41.326 42.059 0.053 0.000 0.908 58 L HN 0.250 nan 8.230 nan 0.000 0.437 59 K N -0.869 119.582 120.400 0.085 0.000 1.985 59 K HA -0.140 4.180 4.320 0.000 0.000 0.210 59 K C 1.917 178.561 176.600 0.072 0.000 1.047 59 K CA 1.982 58.311 56.287 0.069 0.000 0.932 59 K CB -0.281 32.246 32.500 0.045 0.000 0.716 59 K HN 0.230 nan 8.250 nan 0.000 0.439 60 V N 1.396 121.352 119.914 0.071 0.000 2.453 60 V HA -0.244 3.876 4.120 0.000 0.000 0.252 60 V C 2.072 178.208 176.094 0.071 0.000 1.068 60 V CA 1.911 64.245 62.300 0.057 0.000 1.070 60 V CB -0.613 31.244 31.823 0.057 0.000 0.664 60 V HN 0.351 nan 8.190 nan 0.000 0.461 61 F N 0.294 120.242 119.950 -0.004 0.000 2.084 61 F HA -0.135 4.393 4.527 0.000 0.000 0.296 61 F C 2.021 177.818 175.800 -0.005 0.000 1.111 61 F CA 1.755 59.752 58.000 -0.005 0.000 1.224 61 F CB -0.234 38.761 39.000 -0.007 0.000 0.991 61 F HN 0.032 nan 8.300 nan 0.000 0.471 62 L N 0.125 121.398 121.223 0.083 0.000 2.093 62 L HA -0.174 4.166 4.340 0.000 0.000 0.208 62 L C 2.325 179.143 176.870 -0.087 0.000 1.085 62 L CA 1.457 56.284 54.840 -0.022 0.000 0.755 62 L CB -0.865 41.243 42.059 0.081 0.000 0.904 62 L HN 0.201 nan 8.230 nan 0.000 0.435 63 E N 0.160 120.331 120.200 -0.049 0.000 2.058 63 E HA -0.216 4.134 4.350 0.000 0.000 0.194 63 E C 1.842 178.387 176.600 -0.092 0.000 0.997 63 E CA 1.229 57.598 56.400 -0.051 0.000 0.801 63 E CB -0.306 29.378 29.700 -0.026 0.000 0.746 63 E HN 0.489 nan 8.360 nan 0.000 0.450 64 N N 0.813 119.432 118.700 -0.135 0.000 2.069 64 N HA -0.127 4.613 4.740 0.000 0.000 0.191 64 N C 2.069 177.462 175.510 -0.195 0.000 1.031 64 N CA 1.008 53.962 53.050 -0.160 0.000 0.852 64 N CB -0.363 38.015 38.487 -0.182 0.000 1.018 64 N HN 0.018 nan 8.380 nan 0.000 0.423 65 V N 2.034 121.766 119.914 -0.304 0.000 2.244 65 V HA -0.166 3.954 4.120 0.000 0.000 0.244 65 V C 2.394 178.418 176.094 -0.117 0.000 1.042 65 V CA 1.195 63.348 62.300 -0.245 0.000 1.006 65 V CB -0.473 31.151 31.823 -0.332 0.000 0.641 65 V HN 0.196 nan 8.190 nan 0.000 0.446 66 I N -0.132 120.378 120.570 -0.101 0.000 2.145 66 I HA -0.362 3.808 4.170 0.000 0.000 0.244 66 I C 2.768 178.865 176.117 -0.034 0.000 1.075 66 I CA 2.209 63.481 61.300 -0.046 0.000 1.332 66 I CB -0.518 37.460 38.000 -0.036 0.000 1.033 66 I HN 0.282 nan 8.210 nan 0.000 0.410 67 R N 0.982 121.451 120.500 -0.051 0.000 2.096 67 R HA -0.246 4.094 4.340 0.000 0.000 0.240 67 R C 1.778 178.047 176.300 -0.053 0.000 1.139 67 R CA 2.553 58.625 56.100 -0.047 0.000 0.952 67 R CB -0.263 30.004 30.300 -0.055 0.000 0.854 67 R HN 0.338 nan 8.270 nan 0.000 0.436 68 D N 0.007 120.374 120.400 -0.055 0.000 2.123 68 D HA -0.052 4.588 4.640 0.000 0.000 0.200 68 D C 1.794 178.103 176.300 0.015 0.000 0.976 68 D CA 1.476 55.435 54.000 -0.068 0.000 0.831 68 D CB -0.288 40.497 40.800 -0.025 0.000 0.974 68 D HN 0.392 nan 8.370 nan 0.000 0.469 69 A N 0.510 123.386 122.820 0.095 0.000 1.883 69 A HA -0.175 4.145 4.320 0.000 0.000 0.217 69 A C 2.398 180.063 177.584 0.134 0.000 1.186 69 A CA 1.396 53.539 52.037 0.177 0.000 0.624 69 A CB -0.942 18.109 19.000 0.085 0.000 0.822 69 A HN 0.158 nan 8.150 nan 0.000 0.444 70 V N -0.340 119.607 119.914 0.055 0.000 2.594 70 V HA -0.194 3.926 4.120 0.000 0.000 0.253 70 V C 2.646 178.759 176.094 0.031 0.000 1.069 70 V CA 2.320 64.646 62.300 0.043 0.000 1.082 70 V CB -0.981 30.851 31.823 0.016 0.000 0.680 70 V HN 0.629 nan 8.190 nan 0.000 0.469 71 T N -1.368 113.174 114.554 -0.020 0.000 2.857 71 T HA -0.139 4.211 4.350 0.000 0.000 0.266 71 T C 1.682 176.355 174.700 -0.046 0.000 1.048 71 T CA 1.349 63.406 62.100 -0.072 0.000 1.139 71 T CB -0.263 68.499 68.868 -0.177 0.000 0.874 71 T HN 0.516 nan 8.240 nan 0.000 0.455 72 Y N 1.503 121.843 120.300 0.067 0.000 2.145 72 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 72 Y C 2.991 178.961 175.900 0.117 0.000 1.145 72 Y CA 1.187 59.345 58.100 0.098 0.000 1.148 72 Y CB -0.595 37.938 38.460 0.122 0.000 0.981 72 Y HN 0.154 nan 8.280 nan 0.000 0.507 73 T N 0.049 114.738 114.554 0.225 0.000 2.597 73 T HA -0.283 4.067 4.350 0.000 0.000 0.267 73 T C 1.574 176.341 174.700 0.111 0.000 1.053 73 T CA 2.036 64.224 62.100 0.147 0.000 1.165 73 T CB -0.432 68.493 68.868 0.095 0.000 0.863 73 T HN 0.438 nan 8.240 nan 0.000 0.427 74 E N -0.111 120.139 120.200 0.083 0.000 2.058 74 E HA -0.215 4.136 4.350 0.000 0.000 0.194 74 E C 2.148 178.776 176.600 0.047 0.000 0.997 74 E CA 1.356 57.784 56.400 0.047 0.000 0.801 74 E CB -0.324 29.394 29.700 0.029 0.000 0.746 74 E HN 0.591 nan 8.360 nan 0.000 0.450 75 H N 0.344 119.432 119.070 0.030 0.000 2.466 75 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 75 H C 1.385 176.740 175.328 0.045 0.000 1.113 75 H CA 1.655 57.723 56.048 0.032 0.000 1.273 75 H CB 0.041 29.830 29.762 0.045 0.000 1.371 75 H HN 0.154 nan 8.280 nan 0.000 0.528 76 A N -0.239 122.608 122.820 0.044 0.000 2.379 76 A HA 0.201 4.521 4.320 0.000 0.000 0.236 76 A C 0.531 178.109 177.584 -0.011 0.000 1.272 76 A CA 0.195 52.245 52.037 0.022 0.000 0.886 76 A CB -0.080 18.985 19.000 0.108 0.000 0.962 76 A HN 0.492 nan 8.150 nan 0.000 0.504 77 K N -0.502 119.880 120.400 -0.031 0.000 3.125 77 K HA -0.193 4.127 4.320 0.000 0.000 0.268 77 K C 0.000 176.601 176.600 0.001 0.000 1.078 77 K CA 0.977 57.250 56.287 -0.025 0.000 0.775 77 K CB -1.353 31.124 32.500 -0.039 0.000 1.253 77 K HN 0.694 nan 8.250 nan 0.000 0.486 78 R N -0.004 120.507 120.500 0.019 0.000 3.055 78 R HA 0.456 4.796 4.340 0.000 0.000 0.231 78 R C 0.573 176.887 176.300 0.022 0.000 1.443 78 R CA -0.962 55.152 56.100 0.023 0.000 1.063 78 R CB 0.593 30.915 30.300 0.036 0.000 1.514 78 R HN -0.016 nan 8.270 nan 0.000 0.510 79 K N -0.078 120.335 120.400 0.022 0.000 2.520 79 K HA 0.179 4.499 4.320 0.000 0.000 0.206 79 K C -0.856 175.757 176.600 0.022 0.000 1.122 79 K CA 0.167 56.466 56.287 0.019 0.000 1.045 79 K CB 1.669 34.177 32.500 0.013 0.000 0.932 79 K HN 0.450 nan 8.250 nan 0.000 0.571 80 T N 1.342 115.912 114.554 0.027 0.000 2.809 80 T HA 0.246 4.596 4.350 0.000 0.000 0.296 80 T C 0.032 174.753 174.700 0.035 0.000 1.015 80 T CA -0.571 61.546 62.100 0.027 0.000 0.954 80 T CB 1.918 70.801 68.868 0.026 0.000 0.950 80 T HN -0.232 nan 8.240 nan 0.000 0.450 81 V N 4.889 124.822 119.914 0.033 0.000 2.617 81 V HA 0.172 4.292 4.120 0.000 0.000 0.304 81 V C 1.206 177.319 176.094 0.031 0.000 1.040 81 V CA 0.050 62.373 62.300 0.038 0.000 1.149 81 V CB -0.125 31.714 31.823 0.028 0.000 0.914 81 V HN 1.069 nan 8.190 nan 0.000 0.487 82 T N 2.215 116.790 114.554 0.036 0.000 2.929 82 T HA 0.642 4.992 4.350 0.000 0.000 0.284 82 T C 1.229 175.924 174.700 -0.008 0.000 1.014 82 T CA -0.161 61.951 62.100 0.020 0.000 1.051 82 T CB 1.857 70.741 68.868 0.027 0.000 1.028 82 T HN 0.739 nan 8.240 nan 0.000 0.485 83 A N 2.207 125.023 122.820 -0.005 0.000 1.896 83 A HA -0.160 4.161 4.320 0.000 0.000 0.220 83 A C 2.350 179.880 177.584 -0.089 0.000 1.206 83 A CA 1.880 53.904 52.037 -0.022 0.000 0.647 83 A CB -0.969 18.069 19.000 0.062 0.000 0.828 83 A HN 0.788 nan 8.150 nan 0.000 0.455 84 M N -0.156 119.370 119.600 -0.123 0.000 2.082 84 M HA -0.166 4.314 4.480 0.000 0.000 0.258 84 M C 1.551 177.626 176.300 -0.375 0.000 1.069 84 M CA 1.718 56.822 55.300 -0.327 0.000 1.102 84 M CB -1.696 30.741 32.600 -0.271 0.000 1.336 84 M HN 0.407 nan 8.290 nan 0.000 0.404 85 D N -0.254 120.084 120.400 -0.104 0.000 2.182 85 D HA -0.109 4.531 4.640 0.000 0.000 0.201 85 D C 2.233 178.534 176.300 0.002 0.000 0.986 85 D CA 0.962 54.980 54.000 0.030 0.000 0.847 85 D CB -0.187 40.691 40.800 0.130 0.000 0.942 85 D HN 0.184 nan 8.370 nan 0.000 0.467 86 V N 0.454 120.331 119.914 -0.060 0.000 2.453 86 V HA -0.173 3.947 4.120 0.000 0.000 0.247 86 V C 2.573 178.618 176.094 -0.082 0.000 1.048 86 V CA 0.838 63.104 62.300 -0.056 0.000 1.049 86 V CB -0.126 31.638 31.823 -0.099 0.000 0.672 86 V HN 0.057 nan 8.190 nan 0.000 0.457 87 V N -1.040 118.771 119.914 -0.172 0.000 2.295 87 V HA -0.296 3.824 4.120 0.000 0.000 0.246 87 V C 2.118 178.117 176.094 -0.158 0.000 1.049 87 V CA 2.105 64.295 62.300 -0.183 0.000 1.024 87 V CB -0.900 30.750 31.823 -0.288 0.000 0.648 87 V HN 0.545 nan 8.190 nan 0.000 0.447 88 Y N 0.449 120.686 120.300 -0.105 0.000 2.207 88 Y HA -0.237 4.314 4.550 0.001 0.000 0.287 88 Y C 2.584 178.483 175.900 -0.002 0.000 1.156 88 Y CA 0.994 58.979 58.100 -0.193 0.000 1.182 88 Y CB -0.374 37.662 38.460 -0.706 0.000 0.979 88 Y HN 0.245 nan 8.280 nan 0.000 0.521 89 A N 0.340 123.284 122.820 0.206 0.000 1.855 89 A HA -0.171 4.149 4.320 0.000 0.000 0.215 89 A C 2.150 179.788 177.584 0.090 0.000 1.191 89 A CA 1.498 53.658 52.037 0.205 0.000 0.613 89 A CB -1.117 17.965 19.000 0.137 0.000 0.829 89 A HN 0.447 nan 8.150 nan 0.000 0.442 90 L N -0.626 120.620 121.223 0.038 0.000 2.043 90 L HA -0.257 4.083 4.340 0.000 0.000 0.212 90 L C 2.606 179.512 176.870 0.060 0.000 1.075 90 L CA 2.058 56.916 54.840 0.031 0.000 0.752 90 L CB -0.425 41.653 42.059 0.033 0.000 0.891 90 L HN 0.451 nan 8.230 nan 0.000 0.432 91 K N 0.196 120.647 120.400 0.084 0.000 2.032 91 K HA -0.186 4.134 4.320 0.000 0.000 0.209 91 K C 2.276 178.931 176.600 0.092 0.000 1.048 91 K CA 1.391 57.736 56.287 0.098 0.000 0.927 91 K CB -0.001 32.578 32.500 0.131 0.000 0.712 91 K HN 0.160 nan 8.250 nan 0.000 0.441 92 R N -0.144 120.423 120.500 0.113 0.000 2.081 92 R HA -0.091 4.249 4.340 0.000 0.000 0.235 92 R C 2.216 178.546 176.300 0.050 0.000 1.131 92 R CA 1.250 57.404 56.100 0.089 0.000 0.960 92 R CB -0.217 30.149 30.300 0.110 0.000 0.856 92 R HN 0.251 nan 8.270 nan 0.000 0.436 93 Q N -0.383 119.438 119.800 0.034 0.000 2.439 93 Q HA -0.025 4.315 4.340 0.000 0.000 0.211 93 Q C 1.123 177.143 176.000 0.033 0.000 0.978 93 Q CA 1.214 57.022 55.803 0.008 0.000 0.897 93 Q CB 0.021 28.734 28.738 -0.043 0.000 0.956 93 Q HN 0.650 nan 8.270 nan 0.000 0.483 94 G N 1.202 110.029 108.800 0.045 0.000 2.137 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 94 G C 0.063 174.994 174.900 0.052 0.000 1.002 94 G CA -0.027 45.100 45.100 0.045 0.000 0.702 94 G HN 0.208 nan 8.290 nan 0.000 0.515 95 R N 0.907 121.446 120.500 0.065 0.000 3.135 95 R HA 0.245 4.585 4.340 0.000 0.000 0.343 95 R C 0.325 176.658 176.300 0.054 0.000 1.227 95 R CA -0.248 55.899 56.100 0.077 0.000 1.227 95 R CB -0.170 30.224 30.300 0.156 0.000 1.436 95 R HN 0.258 nan 8.270 nan 0.000 0.595 96 T N 2.147 116.723 114.554 0.035 0.000 2.819 96 T HA -0.058 4.292 4.350 0.000 0.000 0.282 96 T C 0.172 174.883 174.700 0.018 0.000 1.013 96 T CA 0.598 62.725 62.100 0.045 0.000 1.159 96 T CB 0.220 69.114 68.868 0.042 0.000 1.007 96 T HN 0.151 nan 8.240 nan 0.000 0.514 97 L N 5.233 126.513 121.223 0.095 0.000 2.329 97 L HA 0.555 4.895 4.340 0.000 0.000 0.279 97 L C -1.390 175.689 176.870 0.348 0.000 1.014 97 L CA -0.755 54.165 54.840 0.132 0.000 0.814 97 L CB 0.927 43.048 42.059 0.104 0.000 1.257 97 L HN 0.448 nan 8.230 nan 0.000 0.424 98 Y N 3.471 123.844 120.300 0.122 0.000 2.387 98 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 98 Y C 1.153 177.133 175.900 0.133 0.000 1.067 98 Y CA -1.116 57.045 58.100 0.101 0.000 1.114 98 Y CB 1.924 40.415 38.460 0.052 0.000 1.208 98 Y HN 0.739 nan 8.280 nan 0.000 0.458 99 G N 1.246 110.156 108.800 0.183 0.000 2.227 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.168 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.168 99 G C -0.267 174.352 174.900 -0.469 0.000 1.006 99 G CA -0.404 44.612 45.100 -0.140 0.000 0.684 99 G HN 0.413 nan 8.290 nan 0.000 0.489 100 F N 0.904 120.854 119.950 0.001 0.000 2.733 100 F HA 0.525 5.052 4.527 -0.000 0.000 0.380 100 F C 1.540 177.306 175.800 -0.056 0.000 1.324 100 F CA 0.143 58.129 58.000 -0.025 0.000 1.178 100 F CB 0.868 39.854 39.000 -0.022 0.000 1.093 100 F HN 0.806 nan 8.300 nan 0.000 0.512 101 G N 0.541 109.358 108.800 0.027 0.000 4.933 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.285 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.285 101 G C 0.808 175.699 174.900 -0.016 0.000 1.596 101 G CA -0.277 44.812 45.100 -0.017 0.000 1.081 101 G HN 0.758 nan 8.290 nan 0.000 0.710 102 G N 0.000 108.783 108.800 -0.029 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925