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 3jzk_1_A DATA FIRST_RESID 18 DATA SEQUENCE QIPASEQETL VRPKPLLLKL LKSVGAQKDT YTMKEVLFYL GQYIMTKRLY DATA SEQUENCE DEKQQHIVYC SNDLLGDLFG VPSFSVKEHR KIYTMIYRNL VVV 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 175.953 176.000 -0.078 0.000 1.003 18 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 18 Q CB 0.000 28.642 28.738 -0.161 0.000 1.108 19 I N 2.390 122.918 120.570 -0.070 0.000 2.382 19 I HA 0.471 4.630 4.170 -0.019 0.000 0.286 19 I C -2.372 173.708 176.117 -0.061 0.000 1.002 19 I CA -2.222 58.991 61.300 -0.145 0.000 1.135 19 I CB 2.249 39.997 38.000 -0.420 0.000 1.288 19 I HN 0.067 nan 8.210 nan 0.000 0.448 20 P HA -0.015 nan 4.420 nan 0.000 0.265 20 P C 0.585 177.898 177.300 0.022 0.000 1.187 20 P CA 0.039 63.139 63.100 0.000 0.000 0.766 20 P CB 0.834 32.538 31.700 0.007 0.000 0.820 21 A N 2.674 125.511 122.820 0.029 0.000 2.125 21 A HA -0.162 4.146 4.320 -0.019 0.000 0.219 21 A C 2.020 179.638 177.584 0.058 0.000 1.156 21 A CA 1.836 53.900 52.037 0.045 0.000 0.671 21 A CB -1.229 17.792 19.000 0.035 0.000 0.794 21 A HN 0.604 nan 8.150 nan 0.000 0.459 22 S N -0.944 114.786 115.700 0.050 0.000 2.555 22 S HA -0.060 4.399 4.470 -0.019 0.000 0.230 22 S C 1.502 176.152 174.600 0.083 0.000 0.978 22 S CA 1.073 59.306 58.200 0.056 0.000 0.934 22 S CB -0.053 63.171 63.200 0.041 0.000 0.766 22 S HN 0.732 nan 8.310 nan 0.000 0.533 23 E N 1.218 121.482 120.200 0.106 0.000 2.340 23 E HA -0.007 4.332 4.350 -0.019 0.000 0.198 23 E C 1.944 178.697 176.600 0.255 0.000 0.961 23 E CA 0.226 56.731 56.400 0.175 0.000 0.905 23 E CB -0.054 29.753 29.700 0.178 0.000 0.884 23 E HN 0.854 nan 8.360 nan 0.000 0.491 24 Q N -0.126 119.807 119.800 0.222 0.000 2.444 24 Q HA 0.009 4.338 4.340 -0.019 0.000 0.206 24 Q C 0.752 176.842 176.000 0.150 0.000 0.948 24 Q CA 0.555 56.501 55.803 0.238 0.000 0.946 24 Q CB 0.285 29.162 28.738 0.232 0.000 1.027 24 Q HN 0.198 nan 8.270 nan 0.000 0.513 25 E N 0.825 121.101 120.200 0.127 0.000 2.498 25 E HA 0.091 4.430 4.350 -0.019 0.000 0.203 25 E C -0.481 176.178 176.600 0.098 0.000 1.013 25 E CA -0.147 56.311 56.400 0.096 0.000 0.927 25 E CB 0.843 30.586 29.700 0.072 0.000 1.012 25 E HN 0.130 nan 8.360 nan 0.000 0.482 26 T N 2.160 116.788 114.554 0.125 0.000 2.758 26 T HA -0.039 4.300 4.350 -0.019 0.000 0.281 26 T C -0.041 174.725 174.700 0.110 0.000 0.963 26 T CA -0.029 62.144 62.100 0.121 0.000 1.201 26 T CB -0.109 68.862 68.868 0.171 0.000 0.906 26 T HN -0.001 nan 8.240 nan 0.000 0.528 27 L N 7.200 128.472 121.223 0.082 0.000 2.559 27 L HA 0.319 4.648 4.340 -0.019 0.000 0.274 27 L C 0.137 177.059 176.870 0.087 0.000 1.205 27 L CA 0.605 55.491 54.840 0.076 0.000 0.907 27 L CB -0.108 41.980 42.059 0.049 0.000 1.153 27 L HN 0.533 nan 8.230 nan 0.000 0.490 28 V N 2.716 122.694 119.914 0.108 0.000 3.202 28 V HA 0.887 4.995 4.120 -0.019 0.000 0.306 28 V C -1.100 175.075 176.094 0.134 0.000 1.283 28 V CA -1.159 61.209 62.300 0.113 0.000 1.065 28 V CB 2.322 34.224 31.823 0.130 0.000 1.079 28 V HN 0.871 nan 8.190 nan 0.000 0.448 29 R N -0.044 120.526 120.500 0.116 0.000 2.508 29 R HA 0.694 5.022 4.340 -0.019 0.000 0.283 29 R C -3.364 172.988 176.300 0.087 0.000 1.120 29 R CA -1.480 54.701 56.100 0.135 0.000 0.958 29 R CB 1.563 31.920 30.300 0.095 0.000 1.215 29 R HN 0.510 nan 8.270 nan 0.000 0.427 30 P HA 0.025 nan 4.420 nan 0.000 0.269 30 P C -0.830 176.477 177.300 0.012 0.000 1.209 30 P CA -0.254 62.852 63.100 0.010 0.000 0.776 30 P CB 0.613 32.279 31.700 -0.057 0.000 0.876 31 K N 4.226 124.625 120.400 -0.001 0.000 2.154 31 K HA 0.151 4.460 4.320 -0.019 0.000 0.264 31 K C -1.513 175.079 176.600 -0.013 0.000 1.008 31 K CA -1.478 54.809 56.287 -0.001 0.000 0.937 31 K CB -0.401 32.101 32.500 0.002 0.000 1.002 31 K HN 0.267 nan 8.250 nan 0.000 0.469 32 P HA -0.276 nan 4.420 nan 0.000 0.238 32 P C 0.690 177.974 177.300 -0.028 0.000 1.121 32 P CA 1.890 64.982 63.100 -0.014 0.000 0.966 32 P CB -0.021 31.673 31.700 -0.009 0.000 0.749 33 L N -5.799 115.401 121.223 -0.039 0.000 2.920 33 L HA 0.345 4.674 4.340 -0.019 0.000 0.257 33 L C 1.611 178.423 176.870 -0.097 0.000 1.150 33 L CA 0.007 54.812 54.840 -0.060 0.000 0.959 33 L CB -0.563 41.467 42.059 -0.048 0.000 1.321 33 L HN -0.109 nan 8.230 nan 0.000 0.555 34 L N 0.344 121.513 121.223 -0.090 0.000 2.492 34 L HA 0.130 4.459 4.340 -0.019 0.000 0.223 34 L C 1.763 178.536 176.870 -0.161 0.000 1.132 34 L CA 1.274 56.038 54.840 -0.126 0.000 0.850 34 L CB -0.143 41.870 42.059 -0.077 0.000 0.966 34 L HN 0.365 nan 8.230 nan 0.000 0.454 35 L N -0.762 120.389 121.223 -0.120 0.000 2.168 35 L HA -0.060 4.269 4.340 -0.019 0.000 0.203 35 L C 2.475 179.272 176.870 -0.123 0.000 1.078 35 L CA 0.936 55.706 54.840 -0.116 0.000 0.780 35 L CB -0.206 41.827 42.059 -0.044 0.000 0.939 35 L HN 0.391 nan 8.230 nan 0.000 0.451 36 K N 0.054 120.393 120.400 -0.101 0.000 2.063 36 K HA -0.240 4.069 4.320 -0.019 0.000 0.208 36 K C 2.142 178.665 176.600 -0.128 0.000 1.048 36 K CA 1.303 57.537 56.287 -0.089 0.000 0.928 36 K CB -0.111 32.348 32.500 -0.069 0.000 0.713 36 K HN 0.230 nan 8.250 nan 0.000 0.442 37 L N 1.880 122.985 121.223 -0.198 0.000 2.012 37 L HA -0.175 4.154 4.340 -0.019 0.000 0.210 37 L C 2.128 178.828 176.870 -0.283 0.000 1.073 37 L CA 1.640 56.286 54.840 -0.324 0.000 0.748 37 L CB -0.971 40.810 42.059 -0.464 0.000 0.891 37 L HN 0.326 nan 8.230 nan 0.000 0.431 38 L N -0.329 120.728 121.223 -0.277 0.000 2.017 38 L HA -0.238 4.091 4.340 -0.019 0.000 0.208 38 L C 2.550 179.262 176.870 -0.263 0.000 1.073 38 L CA 1.424 56.076 54.840 -0.314 0.000 0.745 38 L CB -0.647 41.120 42.059 -0.487 0.000 0.894 38 L HN 0.202 nan 8.230 nan 0.000 0.432 39 K N 0.212 120.501 120.400 -0.185 0.000 2.283 39 K HA -0.097 4.212 4.320 -0.019 0.000 0.202 39 K C 2.223 178.791 176.600 -0.052 0.000 1.048 39 K CA 1.387 57.607 56.287 -0.111 0.000 0.948 39 K CB -0.143 32.320 32.500 -0.061 0.000 0.742 39 K HN 0.375 nan 8.250 nan 0.000 0.458 40 S N 0.411 116.087 115.700 -0.041 0.000 2.515 40 S HA -0.054 4.405 4.470 -0.019 0.000 0.231 40 S C 1.608 176.243 174.600 0.058 0.000 0.987 40 S CA 0.739 58.949 58.200 0.015 0.000 0.936 40 S CB -0.200 63.020 63.200 0.034 0.000 0.766 40 S HN 0.148 nan 8.310 nan 0.000 0.528 41 V N -3.183 116.766 119.914 0.058 0.000 3.214 41 V HA 0.784 4.893 4.120 -0.019 0.000 0.330 41 V C 1.106 177.289 176.094 0.148 0.000 1.403 41 V CA -0.122 62.248 62.300 0.117 0.000 1.143 41 V CB -0.619 31.308 31.823 0.172 0.000 1.098 41 V HN 0.663 nan 8.190 nan 0.000 0.463 42 G N -0.365 108.488 108.800 0.088 0.000 2.159 42 G HA2 0.111 4.060 3.960 -0.019 0.000 0.170 42 G HA3 0.111 4.060 3.960 -0.019 0.000 0.170 42 G C 0.265 175.206 174.900 0.069 0.000 1.007 42 G CA 0.044 45.224 45.100 0.133 0.000 0.672 42 G HN 1.428 nan 8.290 nan 0.000 0.507 43 A N -1.161 121.563 122.820 -0.160 0.000 2.287 43 A HA 0.938 5.247 4.320 -0.019 0.000 0.273 43 A C 0.814 178.370 177.584 -0.047 0.000 1.091 43 A CA 1.370 53.242 52.037 -0.276 0.000 0.817 43 A CB 0.959 19.696 19.000 -0.439 0.000 1.069 43 A HN 1.918 nan 8.150 nan 0.000 0.492 44 Q N -1.481 118.325 119.800 0.010 0.000 1.882 44 Q HA 0.510 4.839 4.340 -0.019 0.000 0.188 44 Q C 0.068 176.058 176.000 -0.017 0.000 0.795 44 Q CA 0.838 56.648 55.803 0.011 0.000 0.932 44 Q CB -1.080 27.669 28.738 0.019 0.000 1.239 44 Q HN 1.741 nan 8.270 nan 0.000 0.406 45 K N -0.248 120.122 120.400 -0.050 0.000 2.352 45 K HA 0.737 5.045 4.320 -0.019 0.000 0.240 45 K C -0.541 175.952 176.600 -0.179 0.000 1.017 45 K CA 0.233 56.387 56.287 -0.222 0.000 0.851 45 K CB 1.098 33.312 32.500 -0.477 0.000 1.261 45 K HN 0.064 nan 8.250 nan 0.000 0.451 46 D N -0.433 119.855 120.400 -0.186 0.000 2.474 46 D HA 0.162 4.791 4.640 -0.019 0.000 0.213 46 D C -0.584 175.719 176.300 0.004 0.000 1.120 46 D CA 0.652 54.657 54.000 0.008 0.000 0.836 46 D CB 1.258 42.063 40.800 0.009 0.000 1.019 46 D HN 0.502 nan 8.370 nan 0.000 0.507 47 T N 0.574 114.989 114.554 -0.232 0.000 2.840 47 T HA 0.475 4.814 4.350 -0.019 0.000 0.287 47 T C -0.946 173.581 174.700 -0.288 0.000 0.991 47 T CA -0.510 61.525 62.100 -0.108 0.000 0.964 47 T CB 1.128 69.954 68.868 -0.069 0.000 0.954 47 T HN -0.173 nan 8.240 nan 0.000 0.438 48 Y N 0.768 121.088 120.300 0.032 0.000 2.633 48 Y HA 0.666 5.206 4.550 -0.018 0.000 0.339 48 Y C 1.029 176.961 175.900 0.053 0.000 1.045 48 Y CA -1.245 56.889 58.100 0.056 0.000 1.098 48 Y CB 1.269 39.773 38.460 0.074 0.000 1.296 48 Y HN 0.642 nan 8.280 nan 0.000 0.494 49 T N -2.016 112.685 114.554 0.245 0.000 2.927 49 T HA 0.227 4.566 4.350 -0.019 0.000 0.281 49 T C 1.013 175.797 174.700 0.140 0.000 0.998 49 T CA -0.819 61.374 62.100 0.155 0.000 1.019 49 T CB 0.826 69.765 68.868 0.118 0.000 1.061 49 T HN 0.520 nan 8.240 nan 0.000 0.518 50 M N 1.088 120.738 119.600 0.082 0.000 2.108 50 M HA -0.072 4.397 4.480 -0.019 0.000 0.261 50 M C 2.155 178.450 176.300 -0.009 0.000 1.066 50 M CA 1.940 57.221 55.300 -0.031 0.000 1.107 50 M CB -1.277 31.281 32.600 -0.069 0.000 1.356 50 M HN 0.888 nan 8.290 nan 0.000 0.406 51 K N -0.678 119.772 120.400 0.083 0.000 2.296 51 K HA -0.046 4.263 4.320 -0.019 0.000 0.200 51 K C 1.579 178.265 176.600 0.143 0.000 1.048 51 K CA 0.847 57.196 56.287 0.104 0.000 0.966 51 K CB -0.297 32.266 32.500 0.104 0.000 0.754 51 K HN 0.383 nan 8.250 nan 0.000 0.466 52 E N 1.473 121.781 120.200 0.181 0.000 2.031 52 E HA -0.147 4.192 4.350 -0.019 0.000 0.193 52 E C 2.182 178.988 176.600 0.345 0.000 0.994 52 E CA 1.502 58.083 56.400 0.300 0.000 0.800 52 E CB -0.256 29.725 29.700 0.468 0.000 0.752 52 E HN 0.098 nan 8.360 nan 0.000 0.447 53 V N 2.113 122.142 119.914 0.191 0.000 2.252 53 V HA -0.285 3.823 4.120 -0.019 0.000 0.249 53 V C 2.437 178.555 176.094 0.041 0.000 1.056 53 V CA 1.477 63.791 62.300 0.024 0.000 1.022 53 V CB -0.520 31.241 31.823 -0.104 0.000 0.641 53 V HN 0.305 nan 8.190 nan 0.000 0.445 54 L N -0.993 120.240 121.223 0.016 0.000 2.083 54 L HA -0.185 4.144 4.340 -0.019 0.000 0.209 54 L C 2.378 179.277 176.870 0.048 0.000 1.083 54 L CA 2.256 57.107 54.840 0.019 0.000 0.752 54 L CB -1.336 40.731 42.059 0.014 0.000 0.899 54 L HN 0.474 nan 8.230 nan 0.000 0.433 55 F N 0.072 120.003 119.950 -0.032 0.000 2.095 55 F HA -0.280 4.236 4.527 -0.017 0.000 0.298 55 F C 2.479 178.220 175.800 -0.098 0.000 1.104 55 F CA 1.518 59.458 58.000 -0.100 0.000 1.232 55 F CB -0.608 38.262 39.000 -0.216 0.000 0.987 55 F HN -0.007 nan 8.300 nan 0.000 0.475 56 Y N 0.360 120.508 120.300 -0.254 0.000 2.200 56 Y HA -0.136 4.403 4.550 -0.019 0.000 0.290 56 Y C 2.443 178.204 175.900 -0.232 0.000 1.137 56 Y CA 1.604 59.511 58.100 -0.323 0.000 1.163 56 Y CB -0.884 37.507 38.460 -0.115 0.000 0.988 56 Y HN 0.051 nan 8.280 nan 0.000 0.518 57 L N -0.932 120.292 121.223 0.002 0.000 2.187 57 L HA -0.194 4.135 4.340 -0.019 0.000 0.213 57 L C 2.532 179.435 176.870 0.055 0.000 1.100 57 L CA 1.249 56.102 54.840 0.022 0.000 0.765 57 L CB -0.899 41.177 42.059 0.028 0.000 0.904 57 L HN 0.345 nan 8.230 nan 0.000 0.437 58 G N -1.398 107.363 108.800 -0.064 0.000 2.394 58 G HA2 -0.207 3.742 3.960 -0.019 0.000 0.215 58 G HA3 -0.207 3.742 3.960 -0.019 0.000 0.215 58 G C 1.480 176.303 174.900 -0.130 0.000 1.165 58 G CA 0.051 45.101 45.100 -0.083 0.000 0.784 58 G HN 0.219 nan 8.290 nan 0.000 0.535 59 Q N -0.353 119.277 119.800 -0.282 0.000 2.124 59 Q HA -0.119 4.210 4.340 -0.019 0.000 0.202 59 Q C 2.126 178.103 176.000 -0.039 0.000 0.977 59 Q CA 1.046 56.719 55.803 -0.217 0.000 0.850 59 Q CB -0.590 27.950 28.738 -0.331 0.000 0.901 59 Q HN 0.664 nan 8.270 nan 0.000 0.429 60 Y N 0.979 121.217 120.300 -0.103 0.000 2.145 60 Y HA -0.192 4.349 4.550 -0.015 0.000 0.286 60 Y C 2.079 177.961 175.900 -0.029 0.000 1.145 60 Y CA 1.370 59.437 58.100 -0.056 0.000 1.148 60 Y CB -0.298 38.124 38.460 -0.063 0.000 0.981 60 Y HN 0.012 nan 8.280 nan 0.000 0.507 61 I N -0.880 119.705 120.570 0.025 0.000 2.226 61 I HA -0.322 3.837 4.170 -0.019 0.000 0.245 61 I C 2.316 178.434 176.117 0.000 0.000 1.100 61 I CA 1.428 62.719 61.300 -0.016 0.000 1.374 61 I CB -0.337 37.712 38.000 0.081 0.000 1.057 61 I HN 0.317 nan 8.210 nan 0.000 0.413 62 M N 0.222 119.824 119.600 0.003 0.000 2.086 62 M HA -0.197 4.272 4.480 -0.019 0.000 0.261 62 M C 2.357 178.676 176.300 0.032 0.000 1.067 62 M CA 2.032 57.361 55.300 0.049 0.000 1.116 62 M CB -0.743 31.843 32.600 -0.022 0.000 1.348 62 M HN 0.032 nan 8.290 nan 0.000 0.407 63 T N -0.100 114.421 114.554 -0.055 0.000 2.904 63 T HA -0.059 4.280 4.350 -0.019 0.000 0.267 63 T C 1.429 176.054 174.700 -0.124 0.000 1.059 63 T CA 1.124 63.180 62.100 -0.073 0.000 1.137 63 T CB -0.009 68.818 68.868 -0.069 0.000 0.879 63 T HN 0.375 nan 8.240 nan 0.000 0.467 64 K N 0.557 120.821 120.400 -0.226 0.000 2.374 64 K HA 0.226 4.535 4.320 -0.019 0.000 0.196 64 K C -0.054 176.439 176.600 -0.178 0.000 1.023 64 K CA -0.163 55.981 56.287 -0.238 0.000 1.103 64 K CB 0.356 32.616 32.500 -0.400 0.000 0.848 64 K HN 0.225 nan 8.250 nan 0.000 0.528 65 R N 1.161 121.587 120.500 -0.124 0.000 3.127 65 R HA -0.171 4.158 4.340 -0.019 0.000 0.247 65 R C 0.372 176.523 176.300 -0.247 0.000 0.896 65 R CA 0.090 56.068 56.100 -0.204 0.000 0.624 65 R CB -2.157 27.976 30.300 -0.278 0.000 1.154 65 R HN 0.267 nan 8.270 nan 0.000 0.474 66 L N 0.390 121.550 121.223 -0.105 0.000 2.591 66 L HA 0.039 4.368 4.340 -0.019 0.000 0.228 66 L C 0.965 177.789 176.870 -0.076 0.000 1.133 66 L CA 0.080 54.878 54.840 -0.069 0.000 0.880 66 L CB -0.292 41.741 42.059 -0.044 0.000 1.033 66 L HN 0.349 nan 8.230 nan 0.000 0.450 67 Y N -1.960 118.254 120.300 -0.143 0.000 2.354 67 Y HA 0.369 4.912 4.550 -0.012 0.000 0.322 67 Y C 0.247 176.048 175.900 -0.166 0.000 1.253 67 Y CA -1.914 56.046 58.100 -0.234 0.000 1.272 67 Y CB 0.190 38.539 38.460 -0.185 0.000 1.255 67 Y HN -0.109 nan 8.280 nan 0.000 0.500 68 D N 2.416 122.720 120.400 -0.159 0.000 2.383 68 D HA -0.048 4.580 4.640 -0.019 0.000 0.252 68 D C 0.547 176.877 176.300 0.051 0.000 1.166 68 D CA 0.087 54.067 54.000 -0.034 0.000 0.879 68 D CB 0.920 41.651 40.800 -0.115 0.000 1.164 68 D HN 0.754 nan 8.370 nan 0.000 0.462 69 E N 3.241 123.437 120.200 -0.008 0.000 2.331 69 E HA -0.205 4.134 4.350 -0.019 0.000 0.199 69 E C 1.329 177.974 176.600 0.075 0.000 1.008 69 E CA 0.997 57.413 56.400 0.027 0.000 0.843 69 E CB 0.233 29.912 29.700 -0.035 0.000 0.761 69 E HN 0.500 nan 8.360 nan 0.000 0.507 70 K N -0.304 120.126 120.400 0.051 0.000 2.350 70 K HA 0.045 4.354 4.320 -0.019 0.000 0.196 70 K C 0.812 177.431 176.600 0.031 0.000 1.084 70 K CA 0.439 56.749 56.287 0.040 0.000 0.967 70 K CB 0.756 33.272 32.500 0.027 0.000 0.950 70 K HN -0.207 nan 8.250 nan 0.000 0.512 71 Q N 1.506 121.301 119.800 -0.009 0.000 2.831 71 Q HA 0.130 4.459 4.340 -0.019 0.000 0.366 71 Q C -0.599 175.285 176.000 -0.194 0.000 0.899 71 Q CA -0.060 55.696 55.803 -0.079 0.000 0.987 71 Q CB 1.535 30.181 28.738 -0.154 0.000 1.382 71 Q HN 0.403 nan 8.270 nan 0.000 0.403 72 Q N -0.379 119.407 119.800 -0.025 0.000 2.632 72 Q HA -0.193 4.135 4.340 -0.019 0.000 0.220 72 Q C 0.773 176.737 176.000 -0.059 0.000 0.980 72 Q CA 1.345 57.152 55.803 0.006 0.000 0.934 72 Q CB -0.448 28.279 28.738 -0.018 0.000 0.979 72 Q HN 0.593 nan 8.270 nan 0.000 0.557 73 H N -1.945 117.085 119.070 -0.067 0.000 2.551 73 H HA 0.252 4.798 4.556 -0.017 0.000 0.271 73 H C 0.179 175.431 175.328 -0.127 0.000 0.984 73 H CA -0.353 55.651 56.048 -0.074 0.000 1.164 73 H CB 0.437 30.179 29.762 -0.034 0.000 1.437 73 H HN 0.000 nan 8.280 nan 0.000 0.550 74 I N 2.209 122.509 120.570 -0.450 0.000 2.377 74 I HA 0.277 4.436 4.170 -0.019 0.000 0.293 74 I C -0.371 175.378 176.117 -0.613 0.000 0.987 74 I CA -1.020 59.976 61.300 -0.507 0.000 1.185 74 I CB 1.887 39.540 38.000 -0.579 0.000 1.341 74 I HN 0.031 nan 8.210 nan 0.000 0.455 75 V N 7.071 126.536 119.914 -0.747 0.000 2.581 75 V HA 0.381 4.490 4.120 -0.019 0.000 0.303 75 V C -0.892 174.818 176.094 -0.640 0.000 1.041 75 V CA -0.715 61.149 62.300 -0.728 0.000 0.907 75 V CB 1.921 33.208 31.823 -0.893 0.000 0.994 75 V HN 0.387 nan 8.190 nan 0.000 0.442 76 Y N 2.911 123.120 120.300 -0.153 0.000 2.331 76 Y HA 0.489 5.029 4.550 -0.017 0.000 0.338 76 Y C 0.765 176.648 175.900 -0.028 0.000 0.992 76 Y CA -1.278 56.775 58.100 -0.077 0.000 1.121 76 Y CB 1.451 39.863 38.460 -0.080 0.000 1.184 76 Y HN 0.792 nan 8.280 nan 0.000 0.469 77 C N -1.645 117.766 119.300 0.185 0.000 3.596 77 C HA 0.264 4.713 4.460 -0.019 0.000 0.268 77 C C 2.000 177.066 174.990 0.127 0.000 1.912 77 C CA -0.155 58.952 59.018 0.149 0.000 1.721 77 C CB -0.605 27.250 27.740 0.191 0.000 3.328 77 C HN 0.809 nan 8.230 nan 0.000 0.500 78 S N 2.982 118.756 115.700 0.124 0.000 2.365 78 S HA -0.145 4.314 4.470 -0.019 0.000 0.225 78 S C 1.180 175.812 174.600 0.054 0.000 1.039 78 S CA 2.221 60.472 58.200 0.085 0.000 1.033 78 S CB -0.273 62.962 63.200 0.058 0.000 0.887 78 S HN 0.819 nan 8.310 nan 0.000 0.447 79 N N 1.446 120.169 118.700 0.038 0.000 2.458 79 N HA 0.280 5.009 4.740 -0.019 0.000 0.274 79 N C -0.887 174.640 175.510 0.028 0.000 1.242 79 N CA -0.123 52.940 53.050 0.022 0.000 0.904 79 N CB 0.226 38.714 38.487 0.001 0.000 1.206 79 N HN 0.453 nan 8.380 nan 0.000 0.510 80 D N 0.159 120.586 120.400 0.046 0.000 2.523 80 D HA 0.132 4.761 4.640 -0.019 0.000 0.236 80 D C 0.800 177.133 176.300 0.054 0.000 1.094 80 D CA -0.638 53.398 54.000 0.059 0.000 0.942 80 D CB 2.563 43.413 40.800 0.083 0.000 1.447 80 D HN -0.148 nan 8.370 nan 0.000 0.479 81 L N 2.913 124.174 121.223 0.062 0.000 2.012 81 L HA -0.139 4.190 4.340 -0.019 0.000 0.210 81 L C 2.287 179.132 176.870 -0.042 0.000 1.073 81 L CA 1.685 56.531 54.840 0.010 0.000 0.748 81 L CB -1.012 41.046 42.059 -0.003 0.000 0.891 81 L HN 0.612 nan 8.230 nan 0.000 0.431 82 L N 0.121 121.320 121.223 -0.039 0.000 2.064 82 L HA -0.191 4.138 4.340 -0.019 0.000 0.216 82 L C 2.366 179.139 176.870 -0.162 0.000 1.077 82 L CA 2.320 57.041 54.840 -0.198 0.000 0.766 82 L CB -1.429 40.604 42.059 -0.043 0.000 0.890 82 L HN 0.392 nan 8.230 nan 0.000 0.435 83 G N -1.455 107.343 108.800 -0.004 0.000 2.442 83 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.219 83 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.219 83 G C 1.280 176.217 174.900 0.061 0.000 1.141 83 G CA 0.938 46.077 45.100 0.065 0.000 0.763 83 G HN 0.481 nan 8.290 nan 0.000 0.554 84 D N 0.392 120.807 120.400 0.026 0.000 2.149 84 D HA -0.021 4.608 4.640 -0.019 0.000 0.201 84 D C 2.668 178.995 176.300 0.044 0.000 0.972 84 D CA 0.384 54.402 54.000 0.031 0.000 0.835 84 D CB -0.075 40.732 40.800 0.012 0.000 0.966 84 D HN 0.318 nan 8.370 nan 0.000 0.476 85 L N -0.256 120.977 121.223 0.017 0.000 2.056 85 L HA -0.107 4.222 4.340 -0.019 0.000 0.207 85 L C 2.181 179.234 176.870 0.304 0.000 1.078 85 L CA 0.797 55.688 54.840 0.084 0.000 0.749 85 L CB -0.270 41.776 42.059 -0.022 0.000 0.901 85 L HN -0.046 nan 8.230 nan 0.000 0.433 86 F N 0.069 119.989 119.950 -0.051 0.000 2.664 86 F HA 0.230 4.747 4.527 -0.017 0.000 0.296 86 F C 1.924 177.703 175.800 -0.035 0.000 1.125 86 F CA 0.353 58.304 58.000 -0.081 0.000 1.444 86 F CB -0.983 37.925 39.000 -0.153 0.000 1.114 86 F HN 0.200 nan 8.300 nan 0.000 0.576 87 G N 1.022 109.934 108.800 0.187 0.000 2.160 87 G HA2 -0.141 3.808 3.960 -0.019 0.000 0.251 87 G HA3 -0.141 3.808 3.960 -0.019 0.000 0.251 87 G C -0.022 174.953 174.900 0.124 0.000 1.008 87 G CA 0.416 45.587 45.100 0.118 0.000 0.724 87 G HN 0.645 nan 8.290 nan 0.000 0.514 88 V N -4.207 115.812 119.914 0.175 0.000 3.114 88 V HA 0.906 5.015 4.120 -0.019 0.000 0.308 88 V C -1.380 174.841 176.094 0.213 0.000 1.168 88 V CA -1.220 61.191 62.300 0.184 0.000 1.015 88 V CB 2.084 34.036 31.823 0.214 0.000 1.050 88 V HN -0.024 nan 8.190 nan 0.000 0.433 89 P HA 0.130 nan 4.420 nan 0.000 0.230 89 P C 0.422 177.862 177.300 0.234 0.000 1.168 89 P CA 1.250 64.457 63.100 0.179 0.000 0.793 89 P CB 0.537 32.315 31.700 0.131 0.000 0.851 90 S N -0.722 115.136 115.700 0.263 0.000 2.578 90 S HA 0.626 5.084 4.470 -0.019 0.000 0.272 90 S C -1.362 173.402 174.600 0.272 0.000 1.145 90 S CA -0.871 57.449 58.200 0.200 0.000 0.835 90 S CB 0.562 63.857 63.200 0.158 0.000 1.104 90 S HN 0.094 nan 8.310 nan 0.000 0.458 91 F N -0.703 119.289 119.950 0.069 0.000 2.711 91 F HA 0.861 5.378 4.527 -0.016 0.000 0.313 91 F C -0.566 175.276 175.800 0.069 0.000 1.141 91 F CA -0.829 57.222 58.000 0.086 0.000 0.941 91 F CB 1.286 40.365 39.000 0.132 0.000 1.349 91 F HN 0.676 nan 8.300 nan 0.000 0.464 92 S N 0.745 116.589 115.700 0.240 0.000 2.442 92 S HA 0.433 4.892 4.470 -0.019 0.000 0.297 92 S C 0.685 175.469 174.600 0.306 0.000 1.131 92 S CA -0.196 58.125 58.200 0.201 0.000 1.092 92 S CB 1.332 64.681 63.200 0.247 0.000 0.998 92 S HN 1.438 nan 8.310 nan 0.000 0.478 93 V N 3.916 123.970 119.914 0.234 0.000 3.383 93 V HA 0.080 4.189 4.120 -0.019 0.000 0.272 93 V C 1.603 177.881 176.094 0.308 0.000 1.181 93 V CA 1.123 63.592 62.300 0.281 0.000 1.171 93 V CB -0.932 30.995 31.823 0.174 0.000 0.800 93 V HN 0.832 nan 8.190 nan 0.000 0.515 94 K N 0.773 121.304 120.400 0.218 0.000 2.228 94 K HA 0.079 4.388 4.320 -0.019 0.000 0.202 94 K C 0.596 177.261 176.600 0.108 0.000 1.051 94 K CA 0.831 57.182 56.287 0.107 0.000 0.960 94 K CB 0.048 32.523 32.500 -0.041 0.000 0.743 94 K HN 0.641 nan 8.250 nan 0.000 0.458 95 E N 1.116 121.429 120.200 0.188 0.000 2.069 95 E HA 0.074 4.413 4.350 -0.019 0.000 0.254 95 E C 0.088 176.821 176.600 0.221 0.000 1.088 95 E CA -0.159 56.325 56.400 0.140 0.000 1.017 95 E CB 0.270 30.040 29.700 0.117 0.000 1.226 95 E HN 0.329 nan 8.360 nan 0.000 0.458 96 H N 1.039 120.111 119.070 0.004 0.000 2.265 96 H HA -0.193 4.352 4.556 -0.019 0.000 0.295 96 H C 2.237 177.522 175.328 -0.073 0.000 1.084 96 H CA 1.050 57.078 56.048 -0.033 0.000 1.261 96 H CB 0.224 29.919 29.762 -0.112 0.000 1.360 96 H HN 0.162 nan 8.280 nan 0.000 0.487 97 R N 1.891 122.412 120.500 0.034 0.000 2.113 97 R HA -0.145 4.183 4.340 -0.019 0.000 0.244 97 R C 2.021 178.339 176.300 0.029 0.000 1.142 97 R CA 1.695 57.791 56.100 -0.007 0.000 0.953 97 R CB -0.320 29.976 30.300 -0.007 0.000 0.860 97 R HN 0.269 nan 8.270 nan 0.000 0.438 98 K N -0.125 120.288 120.400 0.022 0.000 2.074 98 K HA -0.163 4.146 4.320 -0.019 0.000 0.209 98 K C 2.241 178.769 176.600 -0.119 0.000 1.048 98 K CA 1.973 58.248 56.287 -0.021 0.000 0.926 98 K CB -0.370 32.137 32.500 0.010 0.000 0.713 98 K HN 0.288 nan 8.250 nan 0.000 0.444 99 I N -0.017 120.494 120.570 -0.098 0.000 2.226 99 I HA -0.296 3.863 4.170 -0.019 0.000 0.245 99 I C 2.238 178.180 176.117 -0.292 0.000 1.100 99 I CA 1.276 62.413 61.300 -0.272 0.000 1.374 99 I CB -0.302 37.654 38.000 -0.072 0.000 1.057 99 I HN 0.081 nan 8.210 nan 0.000 0.413 100 Y N 1.118 121.223 120.300 -0.324 0.000 2.114 100 Y HA -0.310 4.229 4.550 -0.019 0.000 0.284 100 Y C 3.145 178.780 175.900 -0.441 0.000 1.143 100 Y CA 2.043 59.880 58.100 -0.438 0.000 1.135 100 Y CB -1.163 37.108 38.460 -0.314 0.000 0.980 100 Y HN 0.304 nan 8.280 nan 0.000 0.499 101 T N -1.937 112.613 114.554 -0.007 0.000 2.833 101 T HA -0.273 4.066 4.350 -0.019 0.000 0.269 101 T C 1.965 176.606 174.700 -0.098 0.000 1.054 101 T CA 1.552 63.702 62.100 0.083 0.000 1.135 101 T CB -0.445 68.471 68.868 0.080 0.000 0.869 101 T HN 0.394 nan 8.240 nan 0.000 0.466 102 M N -0.261 119.149 119.600 -0.316 0.000 2.319 102 M HA 0.229 4.698 4.480 -0.019 0.000 0.265 102 M C 1.816 177.744 176.300 -0.620 0.000 1.068 102 M CA 1.319 56.302 55.300 -0.529 0.000 1.118 102 M CB -0.114 31.955 32.600 -0.884 0.000 1.395 102 M HN 0.328 nan 8.290 nan 0.000 0.435 103 I N -1.720 118.492 120.570 -0.597 0.000 2.703 103 I HA -0.199 3.960 4.170 -0.019 0.000 0.259 103 I C 1.629 177.622 176.117 -0.206 0.000 1.151 103 I CA 0.684 61.740 61.300 -0.406 0.000 1.470 103 I CB -0.311 37.395 38.000 -0.490 0.000 1.112 103 I HN 0.236 nan 8.210 nan 0.000 0.437 104 Y N 1.413 121.609 120.300 -0.174 0.000 2.207 104 Y HA -0.225 4.315 4.550 -0.018 0.000 0.287 104 Y C 2.513 178.370 175.900 -0.071 0.000 1.156 104 Y CA 0.836 58.874 58.100 -0.103 0.000 1.182 104 Y CB -0.123 38.296 38.460 -0.067 0.000 0.979 104 Y HN 0.061 nan 8.280 nan 0.000 0.521 105 R N 0.133 120.686 120.500 0.089 0.000 2.328 105 R HA -0.100 4.229 4.340 -0.019 0.000 0.207 105 R C 0.327 176.648 176.300 0.034 0.000 1.056 105 R CA 1.019 57.146 56.100 0.045 0.000 1.016 105 R CB -0.361 29.950 30.300 0.018 0.000 0.872 105 R HN 0.420 nan 8.270 nan 0.000 0.471 106 N N 0.276 118.996 118.700 0.033 0.000 2.273 106 N HA 0.125 4.854 4.740 -0.019 0.000 0.231 106 N C -1.093 174.431 175.510 0.023 0.000 1.134 106 N CA -0.150 52.915 53.050 0.026 0.000 0.856 106 N CB 0.687 39.193 38.487 0.032 0.000 1.068 106 N HN 0.019 nan 8.380 nan 0.000 0.510 107 L N -4.167 117.083 121.223 0.045 0.000 2.622 107 L HA 0.664 4.992 4.340 -0.019 0.000 0.258 107 L C -1.262 175.643 176.870 0.059 0.000 0.996 107 L CA -1.307 53.565 54.840 0.052 0.000 0.858 107 L CB 0.964 43.058 42.059 0.058 0.000 1.449 107 L HN -0.318 nan 8.230 nan 0.000 0.411 108 V N 1.284 121.226 119.914 0.047 0.000 2.427 108 V HA 0.512 4.621 4.120 -0.019 0.000 0.286 108 V C 0.085 176.201 176.094 0.036 0.000 1.034 108 V CA -0.734 61.583 62.300 0.029 0.000 0.893 108 V CB 1.583 33.419 31.823 0.021 0.000 0.982 108 V HN 0.607 nan 8.190 nan 0.000 0.452 109 V N 6.554 126.474 119.914 0.010 0.000 2.313 109 V HA 0.116 4.225 4.120 -0.019 0.000 0.252 109 V C 0.486 176.586 176.094 0.010 0.000 1.112 109 V CA -0.081 62.226 62.300 0.011 0.000 0.984 109 V CB 0.737 32.530 31.823 -0.050 0.000 1.157 109 V HN 0.741 nan 8.190 nan 0.000 0.493 110 V N 0.000 119.930 119.914 0.026 0.000 2.409 110 V HA 0.000 4.109 4.120 -0.019 0.000 0.244 110 V CA 0.000 62.312 62.300 0.020 0.000 1.235 110 V CB 0.000 31.838 31.823 0.025 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556