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 3e8g_1_B DATA FIRST_RESID 19 DATA SEQUENCE WKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDGN DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 19 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.557 176.519 0.063 0.000 1.175 19 W CA 0.000 57.372 57.345 0.045 0.000 1.226 19 W CB 0.000 29.485 29.460 0.041 0.000 1.126 20 K N 0.824 121.259 120.400 0.057 0.000 2.211 20 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 20 K C 1.454 178.120 176.600 0.111 0.000 1.047 20 K CA 1.869 58.201 56.287 0.074 0.000 0.935 20 K CB -0.136 32.386 32.500 0.037 0.000 0.728 20 K HN 0.520 nan 8.250 nan 0.000 0.452 21 D N 1.033 121.485 120.400 0.087 0.000 2.077 21 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 21 D C 1.694 178.092 176.300 0.164 0.000 0.986 21 D CA 1.298 55.365 54.000 0.111 0.000 0.829 21 D CB 0.258 41.095 40.800 0.063 0.000 0.983 21 D HN -0.112 nan 8.370 nan 0.000 0.453 22 K N 0.601 121.069 120.400 0.114 0.000 2.148 22 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 22 K C 2.070 178.738 176.600 0.114 0.000 1.050 22 K CA 0.727 57.075 56.287 0.103 0.000 0.942 22 K CB -0.490 32.051 32.500 0.069 0.000 0.724 22 K HN 0.468 nan 8.250 nan 0.000 0.446 23 E N 0.282 120.557 120.200 0.124 0.000 2.058 23 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 23 E C 1.924 178.625 176.600 0.169 0.000 0.997 23 E CA 1.041 57.517 56.400 0.127 0.000 0.801 23 E CB -0.186 29.590 29.700 0.126 0.000 0.746 23 E HN 0.262 nan 8.360 nan 0.000 0.450 24 F N 1.462 121.470 119.950 0.097 0.000 2.113 24 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 24 F C 2.353 178.282 175.800 0.215 0.000 1.103 24 F CA 1.733 59.820 58.000 0.145 0.000 1.248 24 F CB -0.088 38.958 39.000 0.076 0.000 0.999 24 F HN 0.030 nan 8.300 nan 0.000 0.475 25 Q N -0.105 119.734 119.800 0.065 0.000 2.084 25 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 25 Q C 2.323 178.330 176.000 0.013 0.000 0.978 25 Q CA 1.967 57.779 55.803 0.014 0.000 0.844 25 Q CB -0.574 28.226 28.738 0.103 0.000 0.898 25 Q HN 0.374 nan 8.270 nan 0.000 0.426 26 V N 1.270 121.198 119.914 0.024 0.000 2.295 26 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 26 V C 2.231 178.306 176.094 -0.031 0.000 1.049 26 V CA 1.559 63.864 62.300 0.008 0.000 1.024 26 V CB -0.527 31.312 31.823 0.026 0.000 0.648 26 V HN 0.344 nan 8.190 nan 0.000 0.447 27 L N -1.249 119.966 121.223 -0.013 0.000 2.046 27 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 27 L C 2.390 179.153 176.870 -0.178 0.000 1.077 27 L CA 1.857 56.693 54.840 -0.006 0.000 0.747 27 L CB -0.597 41.560 42.059 0.162 0.000 0.896 27 L HN 0.384 nan 8.230 nan 0.000 0.432 28 F N 0.319 120.016 119.950 -0.421 0.000 2.069 28 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 28 F C 2.288 177.810 175.800 -0.463 0.000 1.113 28 F CA 1.707 59.297 58.000 -0.684 0.000 1.214 28 F CB -0.443 38.212 39.000 -0.575 0.000 0.978 28 F HN -0.261 nan 8.300 nan 0.000 0.474 29 V N 0.936 120.674 119.914 -0.293 0.000 2.287 29 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 29 V C 2.564 178.465 176.094 -0.322 0.000 1.053 29 V CA 2.172 64.295 62.300 -0.294 0.000 1.027 29 V CB -0.830 30.941 31.823 -0.086 0.000 0.646 29 V HN 0.408 nan 8.190 nan 0.000 0.447 30 L N -0.437 120.639 121.223 -0.245 0.000 2.042 30 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 30 L C 2.625 179.333 176.870 -0.270 0.000 1.076 30 L CA 2.126 56.846 54.840 -0.199 0.000 0.749 30 L CB -0.983 40.999 42.059 -0.130 0.000 0.893 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 T N -0.060 114.242 114.554 -0.420 0.000 2.708 31 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 31 T C 1.947 176.377 174.700 -0.450 0.000 1.037 31 T CA 1.064 62.881 62.100 -0.472 0.000 1.146 31 T CB -0.053 68.353 68.868 -0.770 0.000 0.865 31 T HN 0.079 nan 8.240 nan 0.000 0.435 32 I N 1.252 121.456 120.570 -0.610 0.000 2.179 32 I HA -0.076 4.093 4.170 -0.002 0.000 0.242 32 I C 2.363 178.326 176.117 -0.256 0.000 1.088 32 I CA 1.252 62.262 61.300 -0.483 0.000 1.357 32 I CB -1.330 36.283 38.000 -0.644 0.000 1.051 32 I HN 0.277 nan 8.210 nan 0.000 0.409 33 L N 0.061 121.149 121.223 -0.225 0.000 2.083 33 L HA -0.206 4.132 4.340 -0.002 0.000 0.209 33 L C 2.513 179.353 176.870 -0.050 0.000 1.083 33 L CA 1.449 56.221 54.840 -0.113 0.000 0.752 33 L CB -0.974 41.027 42.059 -0.097 0.000 0.899 33 L HN 0.237 nan 8.230 nan 0.000 0.433 34 T N 0.138 114.651 114.554 -0.069 0.000 2.821 34 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 34 T C 1.978 176.759 174.700 0.136 0.000 1.046 34 T CA 1.040 63.154 62.100 0.024 0.000 1.139 34 T CB -0.110 68.713 68.868 -0.074 0.000 0.871 34 T HN 0.198 nan 8.240 nan 0.000 0.454 35 L N 0.163 121.405 121.223 0.031 0.000 2.109 35 L HA 0.058 4.397 4.340 -0.002 0.000 0.207 35 L C 2.380 179.312 176.870 0.103 0.000 1.086 35 L CA 0.967 55.863 54.840 0.094 0.000 0.760 35 L CB -0.487 41.559 42.059 -0.023 0.000 0.910 35 L HN 0.266 nan 8.230 nan 0.000 0.437 36 I N -0.844 119.747 120.570 0.034 0.000 2.226 36 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 36 I C 2.857 179.009 176.117 0.059 0.000 1.100 36 I CA 1.342 62.661 61.300 0.031 0.000 1.374 36 I CB -0.322 37.675 38.000 -0.006 0.000 1.057 36 I HN 0.233 nan 8.210 nan 0.000 0.413 37 S N 0.985 116.733 115.700 0.081 0.000 2.374 37 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 37 S C 2.110 176.755 174.600 0.074 0.000 1.037 37 S CA 1.892 60.149 58.200 0.095 0.000 1.024 37 S CB -0.694 62.594 63.200 0.147 0.000 0.861 37 S HN 0.558 nan 8.310 nan 0.000 0.456 38 G N -0.143 108.724 108.800 0.112 0.000 2.408 38 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.217 38 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.217 38 G C 1.503 176.490 174.900 0.145 0.000 1.150 38 G CA 1.312 46.403 45.100 -0.016 0.000 0.776 38 G HN 0.568 nan 8.290 nan 0.000 0.542 39 T N 1.489 116.141 114.554 0.163 0.000 2.708 39 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 39 T C 2.382 177.114 174.700 0.054 0.000 1.037 39 T CA 0.967 63.154 62.100 0.146 0.000 1.146 39 T CB -0.172 68.754 68.868 0.096 0.000 0.865 39 T HN 0.232 nan 8.240 nan 0.000 0.435 40 I N 0.315 120.889 120.570 0.008 0.000 2.208 40 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 40 I C 2.143 178.176 176.117 -0.140 0.000 1.097 40 I CA 1.441 62.713 61.300 -0.047 0.000 1.363 40 I CB -0.391 37.592 38.000 -0.028 0.000 1.051 40 I HN 0.157 nan 8.210 nan 0.000 0.413 41 F N 1.146 120.870 119.950 -0.377 0.000 2.075 41 F HA -0.276 4.250 4.527 -0.001 0.000 0.297 41 F C 2.348 177.786 175.800 -0.604 0.000 1.113 41 F CA 1.697 59.281 58.000 -0.693 0.000 1.218 41 F CB -0.620 37.534 39.000 -1.409 0.000 0.984 41 F HN -0.040 nan 8.300 nan 0.000 0.472 42 Y N 0.272 120.433 120.300 -0.232 0.000 2.293 42 Y HA -0.189 4.360 4.550 -0.002 0.000 0.291 42 Y C 2.912 178.654 175.900 -0.262 0.000 1.137 42 Y CA 1.045 59.012 58.100 -0.222 0.000 1.202 42 Y CB -0.734 37.749 38.460 0.037 0.000 0.990 42 Y HN 0.204 nan 8.280 nan 0.000 0.537 43 S N -0.911 114.746 115.700 -0.071 0.000 2.383 43 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 43 S C 1.953 176.464 174.600 -0.149 0.000 1.026 43 S CA 1.488 59.633 58.200 -0.092 0.000 0.981 43 S CB -1.050 62.116 63.200 -0.057 0.000 0.818 43 S HN 0.556 nan 8.310 nan 0.000 0.472 44 T N -0.237 114.182 114.554 -0.227 0.000 2.904 44 T HA 0.186 4.535 4.350 -0.002 0.000 0.243 44 T C 1.845 176.375 174.700 -0.283 0.000 1.024 44 T CA 0.815 62.782 62.100 -0.222 0.000 1.158 44 T CB -0.922 67.822 68.868 -0.207 0.000 0.867 44 T HN 0.187 nan 8.240 nan 0.000 0.429 45 V N 1.895 121.495 119.914 -0.523 0.000 2.453 45 V HA 0.008 4.127 4.120 -0.002 0.000 0.247 45 V C 2.493 178.382 176.094 -0.341 0.000 1.048 45 V CA 1.553 63.524 62.300 -0.548 0.000 1.049 45 V CB -0.525 30.553 31.823 -1.242 0.000 0.672 45 V HN 0.487 nan 8.190 nan 0.000 0.457 46 E N -0.246 119.772 120.200 -0.303 0.000 2.481 46 E HA 0.199 4.548 4.350 -0.002 0.000 0.198 46 E C 1.540 178.103 176.600 -0.062 0.000 1.027 46 E CA 0.636 56.996 56.400 -0.067 0.000 0.900 46 E CB 0.464 30.241 29.700 0.129 0.000 0.993 46 E HN 0.574 nan 8.360 nan 0.000 0.482 47 G N 2.201 110.934 108.800 -0.111 0.000 2.366 47 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.299 47 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.299 47 G C 0.117 174.954 174.900 -0.105 0.000 1.020 47 G CA 0.480 45.525 45.100 -0.092 0.000 1.026 47 G HN 0.167 nan 8.290 nan 0.000 0.512 48 L N -0.828 120.315 121.223 -0.134 0.000 2.334 48 L HA 0.569 4.908 4.340 -0.002 0.000 0.270 48 L C 1.351 178.151 176.870 -0.117 0.000 1.018 48 L CA -1.272 53.462 54.840 -0.177 0.000 0.811 48 L CB 1.128 43.011 42.059 -0.294 0.000 1.271 48 L HN 0.124 nan 8.230 nan 0.000 0.443 49 R N 1.536 121.970 120.500 -0.110 0.000 2.643 49 R HA 0.061 4.400 4.340 -0.002 0.000 0.270 49 R C -1.616 174.657 176.300 -0.047 0.000 1.061 49 R CA -1.362 54.696 56.100 -0.070 0.000 1.107 49 R CB 0.456 30.716 30.300 -0.066 0.000 0.999 49 R HN 0.333 nan 8.270 nan 0.000 0.460 50 P HA -0.213 nan 4.420 nan 0.000 0.216 50 P C 1.208 178.522 177.300 0.025 0.000 1.153 50 P CA 1.034 64.135 63.100 0.003 0.000 0.858 50 P CB 0.066 31.766 31.700 0.001 0.000 0.789 51 I N -0.309 120.269 120.570 0.014 0.000 2.226 51 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 51 I C 1.325 177.476 176.117 0.056 0.000 1.100 51 I CA 1.939 63.260 61.300 0.035 0.000 1.374 51 I CB -0.800 37.207 38.000 0.011 0.000 1.057 51 I HN -0.175 nan 8.210 nan 0.000 0.413 52 D N 0.700 121.099 120.400 -0.002 0.000 2.123 52 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 52 D C 2.260 178.584 176.300 0.039 0.000 0.976 52 D CA 1.478 55.463 54.000 -0.025 0.000 0.831 52 D CB -0.349 40.357 40.800 -0.156 0.000 0.974 52 D HN 0.458 nan 8.370 nan 0.000 0.469 53 A N 0.638 123.473 122.820 0.025 0.000 1.972 53 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 53 A C 2.101 179.822 177.584 0.228 0.000 1.169 53 A CA 0.896 53.008 52.037 0.125 0.000 0.635 53 A CB -0.557 18.530 19.000 0.145 0.000 0.810 53 A HN 0.250 nan 8.150 nan 0.000 0.446 54 L N -1.761 119.566 121.223 0.172 0.000 2.072 54 L HA -0.075 4.264 4.340 -0.002 0.000 0.205 54 L C 2.242 179.211 176.870 0.165 0.000 1.079 54 L CA 2.217 57.154 54.840 0.161 0.000 0.752 54 L CB -0.940 41.187 42.059 0.113 0.000 0.906 54 L HN 0.491 nan 8.230 nan 0.000 0.436 55 Y N -0.755 119.586 120.300 0.069 0.000 2.114 55 Y HA -0.324 4.225 4.550 -0.002 0.000 0.284 55 Y C 2.392 178.343 175.900 0.085 0.000 1.143 55 Y CA 2.247 60.384 58.100 0.062 0.000 1.135 55 Y CB -0.646 37.842 38.460 0.047 0.000 0.980 55 Y HN 0.288 nan 8.280 nan 0.000 0.499 56 F N 0.342 120.376 119.950 0.139 0.000 2.161 56 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 56 F C 2.416 178.215 175.800 -0.002 0.000 1.089 56 F CA 1.905 59.921 58.000 0.027 0.000 1.282 56 F CB -0.749 38.172 39.000 -0.130 0.000 1.010 56 F HN 0.010 nan 8.300 nan 0.000 0.485 57 S N -0.268 115.471 115.700 0.067 0.000 2.356 57 S HA -0.163 4.306 4.470 -0.002 0.000 0.223 57 S C 2.224 176.829 174.600 0.008 0.000 1.032 57 S CA 1.402 59.720 58.200 0.197 0.000 1.005 57 S CB -0.635 62.798 63.200 0.389 0.000 0.867 57 S HN 0.247 nan 8.310 nan 0.000 0.449 58 V N 2.131 121.996 119.914 -0.081 0.000 2.307 58 V HA -0.137 3.982 4.120 -0.002 0.000 0.245 58 V C 2.487 178.433 176.094 -0.247 0.000 1.045 58 V CA 1.764 63.966 62.300 -0.164 0.000 1.024 58 V CB -0.920 30.797 31.823 -0.177 0.000 0.651 58 V HN 0.577 nan 8.190 nan 0.000 0.449 59 V N -2.594 117.109 119.914 -0.351 0.000 2.809 59 V HA -0.141 3.978 4.120 -0.002 0.000 0.256 59 V C 2.065 178.005 176.094 -0.256 0.000 1.080 59 V CA 2.195 64.308 62.300 -0.312 0.000 1.102 59 V CB -1.128 30.485 31.823 -0.350 0.000 0.705 59 V HN 0.527 nan 8.190 nan 0.000 0.475 60 T N 1.332 115.676 114.554 -0.351 0.000 2.809 60 T HA 0.152 4.501 4.350 -0.002 0.000 0.260 60 T C 1.826 176.411 174.700 -0.192 0.000 1.039 60 T CA 1.738 63.639 62.100 -0.331 0.000 1.141 60 T CB -0.294 68.280 68.868 -0.490 0.000 0.869 60 T HN 0.417 nan 8.240 nan 0.000 0.437 61 L N 1.615 122.721 121.223 -0.195 0.000 2.376 61 L HA -0.001 4.338 4.340 -0.002 0.000 0.219 61 L C 2.613 179.405 176.870 -0.130 0.000 1.133 61 L CA 1.204 55.925 54.840 -0.198 0.000 0.816 61 L CB -0.885 41.001 42.059 -0.289 0.000 0.933 61 L HN 0.441 nan 8.230 nan 0.000 0.449 62 T N -5.269 109.200 114.554 -0.143 0.000 3.086 62 T HA -0.004 4.345 4.350 -0.002 0.000 0.250 62 T C 1.199 176.002 174.700 0.170 0.000 1.074 62 T CA 0.683 62.700 62.100 -0.137 0.000 0.988 62 T CB -0.078 68.671 68.868 -0.197 0.000 0.988 62 T HN 0.424 nan 8.240 nan 0.000 0.530 63 T N -1.277 113.319 114.554 0.071 0.000 6.157 63 T HA -0.264 4.085 4.350 -0.002 0.000 0.281 63 T C 1.112 175.823 174.700 0.018 0.000 2.039 63 T CA 0.764 62.889 62.100 0.042 0.000 3.312 63 T CB -2.747 66.161 68.868 0.068 0.000 1.589 63 T HN 0.355 nan 8.240 nan 0.000 1.129 64 V N 1.439 121.351 119.914 -0.003 0.000 2.343 64 V HA 0.357 4.476 4.120 -0.002 0.000 0.247 64 V C 2.249 178.342 176.094 -0.002 0.000 1.051 64 V CA 2.146 64.444 62.300 -0.003 0.000 1.036 64 V CB -1.396 30.408 31.823 -0.032 0.000 0.654 64 V HN 2.004 nan 8.190 nan 0.000 0.451 65 G N 0.317 109.097 108.800 -0.033 0.000 2.758 65 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 65 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 65 G C -0.938 174.012 174.900 0.084 0.000 1.389 65 G CA -0.073 45.030 45.100 0.005 0.000 0.845 65 G HN 0.406 nan 8.290 nan 0.000 0.572 66 D N 0.051 120.563 120.400 0.187 0.000 2.344 66 D HA 0.576 5.215 4.640 -0.002 0.000 0.239 66 D C 1.375 177.813 176.300 0.232 0.000 1.064 66 D CA 0.551 54.736 54.000 0.308 0.000 0.829 66 D CB 0.994 42.128 40.800 0.557 0.000 1.129 66 D HN 0.831 nan 8.370 nan 0.000 0.506 67 G N 3.100 112.009 108.800 0.181 0.000 2.679 67 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.212 67 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.212 67 G C 0.997 175.963 174.900 0.111 0.000 1.137 67 G CA 0.137 45.311 45.100 0.123 0.000 0.787 67 G HN 0.476 nan 8.290 nan 0.000 0.534 68 N N -1.217 117.570 118.700 0.145 0.000 2.360 68 N HA 0.128 4.867 4.740 -0.002 0.000 0.211 68 N C -0.644 174.958 175.510 0.153 0.000 1.147 68 N CA -0.303 52.819 53.050 0.120 0.000 0.866 68 N CB 0.863 39.409 38.487 0.098 0.000 1.206 68 N HN 0.262 nan 8.380 nan 0.000 0.478 69 F N 1.740 121.707 119.950 0.027 0.000 2.450 69 F HA 0.538 5.064 4.527 -0.002 0.000 0.332 69 F C -0.557 175.200 175.800 -0.072 0.000 1.093 69 F CA -0.476 57.479 58.000 -0.074 0.000 1.003 69 F CB 1.432 40.317 39.000 -0.192 0.000 1.151 69 F HN -0.313 nan 8.300 nan 0.000 0.474 70 S N 5.480 120.476 115.700 -1.173 0.000 2.548 70 S HA 0.439 4.908 4.470 -0.002 0.000 0.276 70 S C -2.870 170.991 174.600 -1.232 0.000 1.129 70 S CA -1.223 56.478 58.200 -0.832 0.000 0.931 70 S CB 2.143 65.147 63.200 -0.326 0.000 1.068 70 S HN 0.368 nan 8.310 nan 0.000 0.480 71 P HA 0.057 nan 4.420 nan 0.000 0.263 71 P C 0.284 177.452 177.300 -0.220 0.000 1.175 71 P CA 0.266 63.159 63.100 -0.345 0.000 0.761 71 P CB 0.446 32.194 31.700 0.080 0.000 0.794 72 Q N 0.523 120.262 119.800 -0.103 0.000 2.349 72 Q HA 0.031 4.370 4.340 -0.002 0.000 0.209 72 Q C 0.855 176.876 176.000 0.035 0.000 0.920 72 Q CA 0.987 56.768 55.803 -0.038 0.000 0.901 72 Q CB -0.265 28.470 28.738 -0.004 0.000 1.021 72 Q HN 0.578 nan 8.270 nan 0.000 0.519 73 T N -1.284 113.321 114.554 0.086 0.000 2.922 73 T HA 0.214 4.563 4.350 -0.002 0.000 0.285 73 T C 0.385 175.189 174.700 0.173 0.000 1.005 73 T CA -0.563 61.612 62.100 0.126 0.000 1.061 73 T CB 1.177 70.138 68.868 0.156 0.000 1.007 73 T HN -0.192 nan 8.240 nan 0.000 0.502 74 D N 0.221 120.724 120.400 0.172 0.000 2.264 74 D HA 0.022 4.661 4.640 -0.002 0.000 0.208 74 D C 1.183 177.667 176.300 0.307 0.000 0.966 74 D CA 0.789 54.902 54.000 0.188 0.000 0.864 74 D CB -0.265 40.617 40.800 0.136 0.000 0.933 74 D HN 0.690 nan 8.370 nan 0.000 0.499 75 F N 0.379 120.418 119.950 0.149 0.000 2.234 75 F HA 0.004 4.530 4.527 -0.002 0.000 0.296 75 F C 2.246 178.269 175.800 0.371 0.000 1.089 75 F CA 0.727 58.855 58.000 0.213 0.000 1.343 75 F CB 0.250 39.352 39.000 0.171 0.000 1.040 75 F HN 0.011 nan 8.300 nan 0.000 0.498 76 G N 0.329 109.358 108.800 0.381 0.000 2.448 76 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 76 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 76 G C 1.533 176.677 174.900 0.406 0.000 1.135 76 G CA 0.381 45.753 45.100 0.453 0.000 0.784 76 G HN 0.276 nan 8.290 nan 0.000 0.543 77 K N 0.297 120.878 120.400 0.302 0.000 2.031 77 K HA 0.047 4.366 4.320 -0.002 0.000 0.205 77 K C 2.447 179.183 176.600 0.227 0.000 1.049 77 K CA 1.090 57.524 56.287 0.245 0.000 0.939 77 K CB -0.241 32.364 32.500 0.175 0.000 0.717 77 K HN 0.400 nan 8.250 nan 0.000 0.438 78 I N 0.059 120.768 120.570 0.230 0.000 2.493 78 I HA -0.165 4.004 4.170 -0.002 0.000 0.254 78 I C 1.898 178.102 176.117 0.145 0.000 1.160 78 I CA 1.485 62.897 61.300 0.188 0.000 1.445 78 I CB -1.003 37.119 38.000 0.204 0.000 1.086 78 I HN 0.039 nan 8.210 nan 0.000 0.433 79 F N 2.952 122.870 119.950 -0.054 0.000 2.113 79 F HA -0.146 4.380 4.527 -0.001 0.000 0.297 79 F C 2.413 178.128 175.800 -0.142 0.000 1.103 79 F CA 2.493 60.306 58.000 -0.311 0.000 1.248 79 F CB -0.715 37.662 39.000 -1.037 0.000 0.999 79 F HN 0.034 nan 8.300 nan 0.000 0.475 80 T N 1.856 116.530 114.554 0.200 0.000 2.699 80 T HA -0.225 4.123 4.350 -0.002 0.000 0.268 80 T C 2.120 176.897 174.700 0.129 0.000 1.036 80 T CA 2.109 64.384 62.100 0.291 0.000 1.147 80 T CB -0.572 68.579 68.868 0.472 0.000 0.862 80 T HN 0.310 nan 8.240 nan 0.000 0.446 81 I N 0.563 121.205 120.570 0.121 0.000 2.163 81 I HA -0.159 4.010 4.170 -0.002 0.000 0.243 81 I C 2.276 178.490 176.117 0.161 0.000 1.085 81 I CA 1.340 62.727 61.300 0.144 0.000 1.347 81 I CB -0.371 37.731 38.000 0.170 0.000 1.044 81 I HN 0.216 nan 8.210 nan 0.000 0.408 82 L N -0.899 120.345 121.223 0.036 0.000 2.109 82 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 82 L C 2.621 179.451 176.870 -0.067 0.000 1.086 82 L CA 1.337 56.175 54.840 -0.003 0.000 0.760 82 L CB -0.697 41.300 42.059 -0.103 0.000 0.910 82 L HN 0.245 nan 8.230 nan 0.000 0.437 83 Y N 0.727 120.769 120.300 -0.430 0.000 2.181 83 Y HA -0.269 4.280 4.550 -0.001 0.000 0.288 83 Y C 2.478 178.257 175.900 -0.201 0.000 1.146 83 Y CA 1.421 59.249 58.100 -0.454 0.000 1.164 83 Y CB 0.087 38.139 38.460 -0.679 0.000 0.982 83 Y HN 0.021 nan 8.280 nan 0.000 0.515 84 I N -1.001 119.505 120.570 -0.107 0.000 2.142 84 I HA -0.335 3.834 4.170 -0.002 0.000 0.240 84 I C 1.868 177.843 176.117 -0.236 0.000 1.078 84 I CA 1.397 62.567 61.300 -0.217 0.000 1.343 84 I CB -0.488 37.371 38.000 -0.235 0.000 1.046 84 I HN 0.142 nan 8.210 nan 0.000 0.405 85 F N 0.322 120.215 119.950 -0.094 0.000 2.171 85 F HA -0.203 4.323 4.527 -0.002 0.000 0.300 85 F C 2.292 178.037 175.800 -0.092 0.000 1.090 85 F CA 1.190 59.144 58.000 -0.077 0.000 1.293 85 F CB -0.286 38.679 39.000 -0.058 0.000 1.013 85 F HN -0.003 nan 8.300 nan 0.000 0.486 86 I N -0.983 119.619 120.570 0.052 0.000 2.716 86 I HA -0.019 4.150 4.170 -0.002 0.000 0.259 86 I C 2.531 178.583 176.117 -0.107 0.000 1.172 86 I CA 1.353 62.638 61.300 -0.024 0.000 1.478 86 I CB -1.825 36.146 38.000 -0.048 0.000 1.104 86 I HN 0.129 nan 8.210 nan 0.000 0.439 87 G N 0.341 109.006 108.800 -0.225 0.000 2.608 87 G HA2 0.053 4.012 3.960 -0.002 0.000 0.210 87 G HA3 0.053 4.012 3.960 -0.002 0.000 0.210 87 G C 1.764 176.552 174.900 -0.187 0.000 1.139 87 G CA -0.047 44.872 45.100 -0.302 0.000 0.812 87 G HN 0.203 nan 8.290 nan 0.000 0.529 88 I N 1.635 122.130 120.570 -0.126 0.000 2.163 88 I HA -0.157 4.012 4.170 -0.002 0.000 0.243 88 I C 3.045 179.242 176.117 0.132 0.000 1.085 88 I CA 1.208 62.528 61.300 0.033 0.000 1.347 88 I CB -0.382 37.630 38.000 0.021 0.000 1.044 88 I HN 0.242 nan 8.210 nan 0.000 0.408 89 G N 1.149 109.984 108.800 0.058 0.000 2.491 89 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 89 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 89 G C 1.634 176.583 174.900 0.082 0.000 1.180 89 G CA 1.003 46.147 45.100 0.074 0.000 0.774 89 G HN 0.293 nan 8.290 nan 0.000 0.562 90 L N 0.716 121.954 121.223 0.025 0.000 1.994 90 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 90 L C 2.933 179.824 176.870 0.035 0.000 1.071 90 L CA 1.607 56.455 54.840 0.014 0.000 0.745 90 L CB -0.686 41.343 42.059 -0.050 0.000 0.892 90 L HN 0.083 nan 8.230 nan 0.000 0.431 91 V N -0.572 119.323 119.914 -0.033 0.000 2.332 91 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 91 V C 2.321 178.350 176.094 -0.109 0.000 1.055 91 V CA 2.122 64.366 62.300 -0.093 0.000 1.038 91 V CB -0.766 30.905 31.823 -0.253 0.000 0.651 91 V HN 0.384 nan 8.190 nan 0.000 0.450 92 F N 0.952 120.931 119.950 0.050 0.000 2.456 92 F HA 0.112 4.638 4.527 -0.002 0.000 0.298 92 F C 2.257 178.112 175.800 0.093 0.000 1.104 92 F CA 1.059 59.092 58.000 0.055 0.000 1.435 92 F CB -0.859 38.145 39.000 0.007 0.000 1.078 92 F HN 0.182 nan 8.300 nan 0.000 0.546 93 G N -0.730 108.207 108.800 0.227 0.000 2.403 93 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.216 93 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.216 93 G C 1.640 176.681 174.900 0.235 0.000 1.154 93 G CA 0.498 45.720 45.100 0.203 0.000 0.784 93 G HN 0.409 nan 8.290 nan 0.000 0.538 94 F N 1.112 121.100 119.950 0.064 0.000 2.163 94 F HA 0.088 4.614 4.527 -0.002 0.000 0.297 94 F C 2.403 178.268 175.800 0.109 0.000 1.094 94 F CA 0.988 59.023 58.000 0.058 0.000 1.290 94 F CB -0.020 38.965 39.000 -0.025 0.000 1.017 94 F HN 0.066 nan 8.300 nan 0.000 0.483 95 I N -0.014 120.492 120.570 -0.107 0.000 2.226 95 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 95 I C 2.430 178.490 176.117 -0.095 0.000 1.100 95 I CA 1.771 62.953 61.300 -0.196 0.000 1.374 95 I CB -0.720 37.226 38.000 -0.090 0.000 1.057 95 I HN 0.271 nan 8.210 nan 0.000 0.413 96 H N 1.521 120.575 119.070 -0.026 0.000 2.293 96 H HA -0.181 4.374 4.556 -0.002 0.000 0.300 96 H C 2.111 177.423 175.328 -0.026 0.000 1.082 96 H CA 1.899 57.950 56.048 0.005 0.000 1.308 96 H CB 0.084 29.877 29.762 0.053 0.000 1.375 96 H HN -0.053 nan 8.280 nan 0.000 0.495 97 K N 0.110 120.469 120.400 -0.068 0.000 2.097 97 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 97 K C 2.207 178.741 176.600 -0.111 0.000 1.049 97 K CA 1.053 57.306 56.287 -0.057 0.000 0.933 97 K CB -0.705 31.902 32.500 0.179 0.000 0.717 97 K HN 0.285 nan 8.250 nan 0.000 0.442 98 L N 0.370 121.484 121.223 -0.181 0.000 2.046 98 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 98 L C 1.966 178.673 176.870 -0.271 0.000 1.077 98 L CA 2.099 56.785 54.840 -0.256 0.000 0.747 98 L CB -0.880 40.917 42.059 -0.436 0.000 0.896 98 L HN 0.159 nan 8.230 nan 0.000 0.432 99 A N -1.092 121.584 122.820 -0.240 0.000 1.855 99 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 99 A C 2.188 179.643 177.584 -0.215 0.000 1.191 99 A CA 2.122 54.041 52.037 -0.197 0.000 0.613 99 A CB -1.057 17.853 19.000 -0.150 0.000 0.829 99 A HN 0.311 nan 8.150 nan 0.000 0.442 100 V N 0.699 120.437 119.914 -0.292 0.000 2.591 100 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 100 V C 1.551 177.528 176.094 -0.195 0.000 1.053 100 V CA 1.737 63.887 62.300 -0.251 0.000 1.068 100 V CB -0.694 30.921 31.823 -0.347 0.000 0.689 100 V HN 0.566 nan 8.190 nan 0.000 0.462 101 N N -0.859 117.711 118.700 -0.216 0.000 2.254 101 N HA 0.126 4.865 4.740 -0.002 0.000 0.190 101 N C 1.116 176.452 175.510 -0.290 0.000 1.107 101 N CA 0.519 53.448 53.050 -0.201 0.000 0.869 101 N CB 1.684 40.084 38.487 -0.144 0.000 0.983 101 N HN 0.382 nan 8.380 nan 0.000 0.487 102 V N 0.366 120.073 119.914 -0.344 0.000 3.102 102 V HA 0.054 4.173 4.120 -0.002 0.000 0.225 102 V C 1.935 177.884 176.094 -0.241 0.000 1.301 102 V CA 0.374 62.446 62.300 -0.379 0.000 1.308 102 V CB -0.001 31.460 31.823 -0.603 0.000 1.129 102 V HN -0.028 nan 8.190 nan 0.000 0.502 103 Q N 0.022 119.697 119.800 -0.209 0.000 2.049 103 Q HA -0.142 4.197 4.340 -0.002 0.000 0.198 103 Q C 2.217 178.148 176.000 -0.114 0.000 0.971 103 Q CA 1.694 57.412 55.803 -0.141 0.000 0.833 103 Q CB -0.198 28.467 28.738 -0.121 0.000 0.896 103 Q HN 0.452 nan 8.270 nan 0.000 0.434 104 L N 1.388 122.539 121.223 -0.119 0.000 2.012 104 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 104 L C -0.956 175.863 176.870 -0.084 0.000 1.073 104 L CA 2.069 56.853 54.840 -0.092 0.000 0.748 104 L CB -1.173 40.830 42.059 -0.093 0.000 0.891 104 L HN 0.045 nan 8.230 nan 0.000 0.431 105 P HA -0.140 nan 4.420 nan 0.000 0.217 105 P C 2.042 179.297 177.300 -0.077 0.000 1.150 105 P CA 1.726 64.776 63.100 -0.085 0.000 0.832 105 P CB -0.048 31.592 31.700 -0.100 0.000 0.787 106 S N -1.105 114.542 115.700 -0.088 0.000 2.368 106 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 106 S C 1.861 176.427 174.600 -0.058 0.000 1.030 106 S CA 1.005 59.160 58.200 -0.075 0.000 0.999 106 S CB -1.015 62.133 63.200 -0.086 0.000 0.844 106 S HN -0.059 nan 8.310 nan 0.000 0.459 107 I N 1.266 121.801 120.570 -0.058 0.000 2.179 107 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 107 I C 2.237 178.331 176.117 -0.039 0.000 1.088 107 I CA 1.124 62.397 61.300 -0.045 0.000 1.357 107 I CB -0.371 37.602 38.000 -0.044 0.000 1.051 107 I HN 0.312 nan 8.210 nan 0.000 0.409 108 L N 0.395 121.593 121.223 -0.042 0.000 2.046 108 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 108 L C 2.845 179.696 176.870 -0.032 0.000 1.077 108 L CA 1.835 56.654 54.840 -0.035 0.000 0.747 108 L CB -0.790 41.247 42.059 -0.037 0.000 0.896 108 L HN 0.382 nan 8.230 nan 0.000 0.432 109 S N -0.503 115.176 115.700 -0.036 0.000 2.382 109 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 109 S C 1.673 176.257 174.600 -0.028 0.000 1.027 109 S CA 1.215 59.396 58.200 -0.032 0.000 0.991 109 S CB -0.478 62.699 63.200 -0.037 0.000 0.823 109 S HN 0.432 nan 8.310 nan 0.000 0.469 110 N N 1.192 119.874 118.700 -0.029 0.000 2.515 110 N HA 0.204 4.943 4.740 -0.002 0.000 0.185 110 N C 1.196 176.694 175.510 -0.021 0.000 1.109 110 N CA 0.510 53.546 53.050 -0.024 0.000 0.903 110 N CB -0.154 38.318 38.487 -0.026 0.000 0.969 110 N HN 0.470 nan 8.380 nan 0.000 0.450 111 L N 0.184 121.395 121.223 -0.021 0.000 2.616 111 L HA 0.185 4.524 4.340 -0.002 0.000 0.229 111 L C 0.143 177.003 176.870 -0.016 0.000 1.110 111 L CA 0.016 54.846 54.840 -0.018 0.000 0.884 111 L CB 0.559 42.606 42.059 -0.019 0.000 1.115 111 L HN -0.194 nan 8.230 nan 0.000 0.481 112 V N 2.782 122.686 119.914 -0.017 0.000 2.508 112 V HA 0.129 4.248 4.120 -0.002 0.000 0.281 112 V C -1.659 174.428 176.094 -0.013 0.000 1.041 112 V CA -1.214 61.077 62.300 -0.015 0.000 1.016 112 V CB 0.467 32.280 31.823 -0.016 0.000 0.984 112 V HN 0.106 nan 8.190 nan 0.000 0.478 113 P HA 0.410 nan 4.420 nan 0.000 0.275 113 P C -0.652 176.642 177.300 -0.009 0.000 1.227 113 P CA -0.372 62.722 63.100 -0.010 0.000 0.781 113 P CB 1.249 32.944 31.700 -0.009 0.000 0.906 114 R N 0.000 120.495 120.500 -0.009 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 114 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 114 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535