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 1z0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYEKEFLKD FEDWVKTQIQ VNQLAMATSQ EVAXXXXDER AKDAFIRYES DATA SEQUENCE KLDAYEFLLG KFDNYKNGKA FHDIPDE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.358 176.300 0.097 0.000 0.000 1 M CA 0.000 55.349 55.300 0.082 0.000 0.000 1 M CB 0.000 32.653 32.600 0.087 0.000 0.000 2 S N 0.992 116.756 115.700 0.106 0.000 2.633 2 S HA 0.238 4.722 4.470 0.023 0.000 0.257 2 S C 0.709 175.414 174.600 0.175 0.000 1.265 2 S CA -0.125 58.152 58.200 0.127 0.000 0.980 2 S CB 0.558 63.828 63.200 0.115 0.000 1.017 2 S HN 0.785 nan 8.310 nan 0.000 0.577 3 Y N 1.043 121.378 120.300 0.059 0.000 2.200 3 Y HA 0.006 4.564 4.550 0.013 0.000 0.290 3 Y C 2.203 178.165 175.900 0.104 0.000 1.137 3 Y CA 2.100 60.241 58.100 0.069 0.000 1.163 3 Y CB -0.922 37.556 38.460 0.030 0.000 0.988 3 Y HN 0.764 nan 8.280 nan 0.000 0.518 4 E N 0.501 120.640 120.200 -0.101 0.000 2.085 4 E HA -0.177 4.187 4.350 0.023 0.000 0.194 4 E C 2.120 178.703 176.600 -0.029 0.000 0.994 4 E CA 1.860 58.157 56.400 -0.172 0.000 0.801 4 E CB -0.137 29.529 29.700 -0.056 0.000 0.743 4 E HN 0.465 nan 8.360 nan 0.000 0.453 5 K N 0.198 120.631 120.400 0.057 0.000 2.097 5 K HA -0.153 4.181 4.320 0.023 0.000 0.205 5 K C 2.202 178.860 176.600 0.097 0.000 1.050 5 K CA 1.248 57.605 56.287 0.116 0.000 0.938 5 K CB -0.039 32.557 32.500 0.160 0.000 0.718 5 K HN 0.142 nan 8.250 nan 0.000 0.442 6 E N 0.270 120.522 120.200 0.087 0.000 2.152 6 E HA -0.164 4.200 4.350 0.023 0.000 0.192 6 E C 1.760 178.393 176.600 0.055 0.000 0.983 6 E CA 0.606 57.053 56.400 0.079 0.000 0.818 6 E CB -0.016 29.750 29.700 0.109 0.000 0.758 6 E HN 0.208 nan 8.360 nan 0.000 0.467 7 F N 0.997 120.864 119.950 -0.138 0.000 2.102 7 F HA -0.136 4.405 4.527 0.023 0.000 0.298 7 F C 1.911 177.711 175.800 -0.000 0.000 1.105 7 F CA 1.234 59.138 58.000 -0.159 0.000 1.239 7 F CB -0.034 38.731 39.000 -0.392 0.000 0.991 7 F HN -0.000 nan 8.300 nan 0.000 0.474 8 L N 0.136 121.458 121.223 0.166 0.000 2.201 8 L HA -0.216 4.138 4.340 0.023 0.000 0.212 8 L C 2.498 179.387 176.870 0.032 0.000 1.105 8 L CA 1.475 56.393 54.840 0.130 0.000 0.775 8 L CB -0.580 41.381 42.059 -0.164 0.000 0.913 8 L HN 0.143 nan 8.230 nan 0.000 0.440 9 K N -0.017 120.390 120.400 0.011 0.000 2.044 9 K HA -0.159 4.175 4.320 0.023 0.000 0.204 9 K C 1.572 178.125 176.600 -0.079 0.000 1.049 9 K CA 1.455 57.726 56.287 -0.027 0.000 0.945 9 K CB 0.069 32.581 32.500 0.019 0.000 0.724 9 K HN 0.180 nan 8.250 nan 0.000 0.440 10 D N 0.483 120.832 120.400 -0.085 0.000 2.144 10 D HA -0.177 4.477 4.640 0.023 0.000 0.199 10 D C 1.685 177.943 176.300 -0.069 0.000 0.984 10 D CA 0.918 54.853 54.000 -0.108 0.000 0.834 10 D CB -0.313 40.371 40.800 -0.193 0.000 0.955 10 D HN 0.256 nan 8.370 nan 0.000 0.465 11 F N 1.354 121.119 119.950 -0.309 0.000 2.095 11 F HA -0.229 4.310 4.527 0.020 0.000 0.298 11 F C 2.534 178.185 175.800 -0.249 0.000 1.104 11 F CA 1.297 59.169 58.000 -0.214 0.000 1.232 11 F CB 0.269 39.209 39.000 -0.100 0.000 0.987 11 F HN -0.081 nan 8.300 nan 0.000 0.475 12 E N 0.195 120.101 120.200 -0.490 0.000 2.077 12 E HA -0.248 4.116 4.350 0.023 0.000 0.193 12 E C 1.651 178.065 176.600 -0.310 0.000 0.989 12 E CA 1.660 57.504 56.400 -0.927 0.000 0.800 12 E CB -0.148 28.913 29.700 -1.064 0.000 0.746 12 E HN 0.388 nan 8.360 nan 0.000 0.452 13 D N -0.094 120.214 120.400 -0.154 0.000 2.178 13 D HA -0.166 4.488 4.640 0.023 0.000 0.202 13 D C 1.421 177.698 176.300 -0.039 0.000 0.974 13 D CA 0.814 54.764 54.000 -0.084 0.000 0.841 13 D CB -0.458 40.311 40.800 -0.051 0.000 0.953 13 D HN 0.400 nan 8.370 nan 0.000 0.478 14 W N 1.721 122.944 121.300 -0.128 0.000 2.358 14 W HA -0.196 4.478 4.660 0.023 0.000 0.303 14 W C 2.060 178.498 176.519 -0.135 0.000 1.208 14 W CA 1.088 58.367 57.345 -0.110 0.000 1.274 14 W CB -0.339 29.070 29.460 -0.085 0.000 1.138 14 W HN -0.258 nan 8.180 nan 0.000 0.515 15 V N 1.449 121.354 119.914 -0.015 0.000 2.343 15 V HA -0.329 3.805 4.120 0.023 0.000 0.247 15 V C 2.316 178.192 176.094 -0.364 0.000 1.051 15 V CA 2.414 64.567 62.300 -0.246 0.000 1.036 15 V CB -0.925 31.011 31.823 0.188 0.000 0.654 15 V HN 0.151 nan 8.190 nan 0.000 0.451 16 K N -0.389 119.878 120.400 -0.222 0.000 2.103 16 K HA -0.164 4.170 4.320 0.023 0.000 0.207 16 K C 2.236 178.683 176.600 -0.255 0.000 1.048 16 K CA 1.864 58.039 56.287 -0.187 0.000 0.930 16 K CB -0.442 31.979 32.500 -0.131 0.000 0.716 16 K HN 0.449 nan 8.250 nan 0.000 0.444 17 T N 1.298 115.654 114.554 -0.331 0.000 2.708 17 T HA -0.128 4.236 4.350 0.023 0.000 0.266 17 T C 1.777 176.203 174.700 -0.455 0.000 1.037 17 T CA 1.102 62.994 62.100 -0.347 0.000 1.146 17 T CB -0.091 68.565 68.868 -0.355 0.000 0.865 17 T HN 0.166 nan 8.240 nan 0.000 0.435 18 Q N 0.583 119.926 119.800 -0.762 0.000 2.170 18 Q HA 0.061 4.415 4.340 0.023 0.000 0.203 18 Q C 2.356 178.070 176.000 -0.476 0.000 0.976 18 Q CA 1.025 56.331 55.803 -0.830 0.000 0.858 18 Q CB -0.643 27.079 28.738 -1.694 0.000 0.907 18 Q HN 0.551 nan 8.270 nan 0.000 0.433 19 I N 0.622 120.969 120.570 -0.372 0.000 2.179 19 I HA -0.317 3.867 4.170 0.023 0.000 0.242 19 I C 2.413 178.458 176.117 -0.120 0.000 1.088 19 I CA 1.226 62.442 61.300 -0.139 0.000 1.357 19 I CB -0.212 37.741 38.000 -0.079 0.000 1.051 19 I HN 0.268 nan 8.210 nan 0.000 0.409 20 Q N 0.003 119.711 119.800 -0.152 0.000 2.050 20 Q HA -0.171 4.183 4.340 0.023 0.000 0.202 20 Q C 2.417 178.338 176.000 -0.132 0.000 0.980 20 Q CA 1.542 57.273 55.803 -0.121 0.000 0.840 20 Q CB -0.196 28.469 28.738 -0.121 0.000 0.898 20 Q HN 0.353 nan 8.270 nan 0.000 0.424 21 V N 1.606 121.416 119.914 -0.174 0.000 2.255 21 V HA -0.319 3.815 4.120 0.023 0.000 0.247 21 V C 1.465 177.450 176.094 -0.182 0.000 1.051 21 V CA 2.333 64.528 62.300 -0.175 0.000 1.018 21 V CB -0.629 31.075 31.823 -0.198 0.000 0.641 21 V HN 0.414 nan 8.190 nan 0.000 0.445 22 N N -0.741 117.873 118.700 -0.144 0.000 2.331 22 N HA -0.133 4.621 4.740 0.023 0.000 0.180 22 N C 1.874 177.318 175.510 -0.111 0.000 1.019 22 N CA 0.753 53.728 53.050 -0.124 0.000 0.881 22 N CB -0.143 38.365 38.487 0.034 0.000 0.972 22 N HN 0.547 nan 8.380 nan 0.000 0.435 23 Q N 0.012 119.766 119.800 -0.076 0.000 2.084 23 Q HA -0.112 4.242 4.340 0.023 0.000 0.202 23 Q C 1.800 177.770 176.000 -0.051 0.000 0.978 23 Q CA 0.944 56.721 55.803 -0.043 0.000 0.844 23 Q CB -0.101 28.619 28.738 -0.030 0.000 0.898 23 Q HN 0.301 nan 8.270 nan 0.000 0.426 24 L N 0.465 121.637 121.223 -0.085 0.000 2.056 24 L HA -0.058 4.296 4.340 0.023 0.000 0.207 24 L C 2.123 178.927 176.870 -0.109 0.000 1.078 24 L CA 2.003 56.796 54.840 -0.079 0.000 0.749 24 L CB -0.822 41.187 42.059 -0.085 0.000 0.901 24 L HN 0.106 nan 8.230 nan 0.000 0.433 25 A N -0.710 121.968 122.820 -0.237 0.000 1.902 25 A HA -0.259 4.075 4.320 0.023 0.000 0.217 25 A C 2.414 179.891 177.584 -0.179 0.000 1.181 25 A CA 2.121 53.921 52.037 -0.395 0.000 0.623 25 A CB -0.654 17.723 19.000 -1.039 0.000 0.818 25 A HN 0.566 nan 8.150 nan 0.000 0.443 26 M N -0.505 119.041 119.600 -0.089 0.000 2.067 26 M HA -0.157 4.337 4.480 0.023 0.000 0.260 26 M C 2.362 178.820 176.300 0.264 0.000 1.069 26 M CA 1.779 57.165 55.300 0.143 0.000 1.117 26 M CB -0.251 32.356 32.600 0.012 0.000 1.334 26 M HN 0.441 nan 8.290 nan 0.000 0.407 27 A N -0.724 122.182 122.820 0.143 0.000 1.933 27 A HA -0.146 4.188 4.320 0.023 0.000 0.218 27 A C 2.034 179.682 177.584 0.108 0.000 1.175 27 A CA 2.210 54.328 52.037 0.136 0.000 0.628 27 A CB -1.187 17.855 19.000 0.069 0.000 0.814 27 A HN 0.563 nan 8.150 nan 0.000 0.444 28 T N 0.422 115.019 114.554 0.072 0.000 2.746 28 T HA -0.142 4.222 4.350 0.023 0.000 0.267 28 T C 2.405 177.161 174.700 0.093 0.000 1.039 28 T CA 2.029 64.162 62.100 0.056 0.000 1.142 28 T CB -0.357 68.521 68.868 0.017 0.000 0.866 28 T HN 0.797 nan 8.240 nan 0.000 0.444 29 S N 1.666 117.463 115.700 0.163 0.000 2.362 29 S HA -0.139 4.345 4.470 0.023 0.000 0.221 29 S C 2.154 176.844 174.600 0.151 0.000 1.032 29 S CA 1.040 59.356 58.200 0.192 0.000 0.973 29 S CB -0.727 62.660 63.200 0.313 0.000 0.849 29 S HN 0.573 nan 8.310 nan 0.000 0.465 30 Q N 1.327 121.253 119.800 0.211 0.000 2.217 30 Q HA -0.294 4.060 4.340 0.023 0.000 0.209 30 Q C 2.023 177.995 176.000 -0.046 0.000 0.988 30 Q CA 2.027 57.808 55.803 -0.036 0.000 0.878 30 Q CB -0.327 28.376 28.738 -0.059 0.000 0.909 30 Q HN 0.668 nan 8.270 nan 0.000 0.424 31 E N -0.208 120.005 120.200 0.021 0.000 2.033 31 E HA -0.204 4.160 4.350 0.023 0.000 0.199 31 E C 1.821 178.417 176.600 -0.007 0.000 1.011 31 E CA 2.184 58.588 56.400 0.006 0.000 0.815 31 E CB -0.319 29.395 29.700 0.023 0.000 0.755 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 V N 0.775 120.695 119.914 0.009 0.000 2.223 32 V HA -0.133 4.000 4.120 0.023 0.000 0.244 32 V C 1.546 177.629 176.094 -0.018 0.000 1.045 32 V CA 1.489 63.791 62.300 0.004 0.000 1.000 32 V CB -1.032 30.805 31.823 0.023 0.000 0.635 32 V HN 0.442 nan 8.190 nan 0.000 0.445 39 E N 0.585 120.790 120.200 0.008 0.000 2.153 39 E HA -0.202 4.162 4.350 0.023 0.000 0.194 39 E C 1.714 178.322 176.600 0.015 0.000 0.988 39 E CA 0.733 57.139 56.400 0.009 0.000 0.811 39 E CB 0.209 29.913 29.700 0.006 0.000 0.746 39 E HN 0.112 nan 8.360 nan 0.000 0.466 40 R N 0.174 120.684 120.500 0.016 0.000 2.097 40 R HA -0.164 4.190 4.340 0.023 0.000 0.236 40 R C 2.337 178.658 176.300 0.035 0.000 1.135 40 R CA 1.399 57.511 56.100 0.020 0.000 0.934 40 R CB -1.009 29.305 30.300 0.023 0.000 0.846 40 R HN 0.231 nan 8.270 nan 0.000 0.431 41 A N 1.227 124.073 122.820 0.045 0.000 1.933 41 A HA -0.208 4.126 4.320 0.023 0.000 0.218 41 A C 2.222 179.864 177.584 0.096 0.000 1.175 41 A CA 1.842 53.922 52.037 0.072 0.000 0.628 41 A CB -0.353 18.679 19.000 0.053 0.000 0.814 41 A HN 0.309 nan 8.150 nan 0.000 0.444 42 K N -0.519 119.919 120.400 0.063 0.000 2.103 42 K HA -0.144 4.190 4.320 0.023 0.000 0.204 42 K C 1.288 177.954 176.600 0.110 0.000 1.052 42 K CA 1.464 57.804 56.287 0.088 0.000 0.945 42 K CB -0.123 32.399 32.500 0.037 0.000 0.722 42 K HN 0.343 nan 8.250 nan 0.000 0.443 43 D N 0.552 120.979 120.400 0.046 0.000 2.117 43 D HA -0.150 4.503 4.640 0.023 0.000 0.197 43 D C 1.769 178.035 176.300 -0.058 0.000 0.987 43 D CA 1.422 55.422 54.000 0.000 0.000 0.829 43 D CB -0.257 40.533 40.800 -0.017 0.000 0.961 43 D HN 0.358 nan 8.370 nan 0.000 0.460 44 A N 0.449 123.237 122.820 -0.053 0.000 1.877 44 A HA -0.162 4.172 4.320 0.023 0.000 0.216 44 A C 2.130 179.590 177.584 -0.208 0.000 1.186 44 A CA 1.048 52.955 52.037 -0.217 0.000 0.620 44 A CB -1.053 17.949 19.000 0.002 0.000 0.822 44 A HN 0.251 nan 8.150 nan 0.000 0.443 45 F N 0.819 120.750 119.950 -0.032 0.000 2.095 45 F HA -0.196 4.345 4.527 0.024 0.000 0.298 45 F C 1.966 177.769 175.800 0.004 0.000 1.104 45 F CA 1.864 59.903 58.000 0.065 0.000 1.232 45 F CB -0.235 38.800 39.000 0.058 0.000 0.987 45 F HN 0.193 nan 8.300 nan 0.000 0.475 46 I N 0.006 120.590 120.570 0.024 0.000 2.226 46 I HA -0.310 3.874 4.170 0.023 0.000 0.245 46 I C 2.686 178.694 176.117 -0.183 0.000 1.100 46 I CA 1.567 62.823 61.300 -0.073 0.000 1.374 46 I CB -0.572 37.440 38.000 0.020 0.000 1.057 46 I HN 0.136 nan 8.210 nan 0.000 0.413 47 R N 0.401 120.750 120.500 -0.252 0.000 2.080 47 R HA -0.225 4.129 4.340 0.023 0.000 0.236 47 R C 2.485 178.641 176.300 -0.241 0.000 1.137 47 R CA 2.003 57.922 56.100 -0.301 0.000 0.943 47 R CB -0.314 29.692 30.300 -0.490 0.000 0.846 47 R HN 0.214 nan 8.270 nan 0.000 0.431 48 Y N 0.699 120.932 120.300 -0.111 0.000 2.200 48 Y HA -0.119 4.445 4.550 0.023 0.000 0.290 48 Y C 2.426 178.211 175.900 -0.191 0.000 1.137 48 Y CA 1.022 59.049 58.100 -0.123 0.000 1.163 48 Y CB -0.645 37.747 38.460 -0.113 0.000 0.988 48 Y HN 0.190 nan 8.280 nan 0.000 0.518 49 E N -0.021 120.042 120.200 -0.229 0.000 2.150 49 E HA -0.170 4.194 4.350 0.023 0.000 0.193 49 E C 2.364 178.880 176.600 -0.140 0.000 0.985 49 E CA 1.065 57.295 56.400 -0.283 0.000 0.814 49 E CB -0.055 29.295 29.700 -0.583 0.000 0.752 49 E HN 0.361 nan 8.360 nan 0.000 0.466 50 S N 0.072 115.696 115.700 -0.126 0.000 2.383 50 S HA -0.097 4.387 4.470 0.023 0.000 0.227 50 S C 1.870 176.415 174.600 -0.092 0.000 1.026 50 S CA 1.131 59.275 58.200 -0.094 0.000 0.981 50 S CB 0.027 63.173 63.200 -0.089 0.000 0.818 50 S HN 0.206 nan 8.310 nan 0.000 0.472 51 K N 0.281 120.644 120.400 -0.061 0.000 2.057 51 K HA -0.030 4.304 4.320 0.023 0.000 0.206 51 K C 2.063 178.622 176.600 -0.068 0.000 1.050 51 K CA 1.177 57.403 56.287 -0.100 0.000 0.935 51 K CB -0.412 32.145 32.500 0.095 0.000 0.715 51 K HN 0.281 nan 8.250 nan 0.000 0.439 52 L N 2.176 123.438 121.223 0.065 0.000 2.012 52 L HA -0.244 4.110 4.340 0.023 0.000 0.210 52 L C 1.869 178.783 176.870 0.073 0.000 1.073 52 L CA 2.013 56.924 54.840 0.118 0.000 0.748 52 L CB -0.646 41.442 42.059 0.048 0.000 0.891 52 L HN 0.162 nan 8.230 nan 0.000 0.431 53 D N -0.865 119.538 120.400 0.006 0.000 2.116 53 D HA -0.222 4.432 4.640 0.023 0.000 0.193 53 D C 2.095 178.408 176.300 0.023 0.000 0.998 53 D CA 1.603 55.611 54.000 0.013 0.000 0.836 53 D CB -0.079 40.706 40.800 -0.025 0.000 0.951 53 D HN 0.457 nan 8.370 nan 0.000 0.449 54 A N -0.930 121.841 122.820 -0.082 0.000 1.898 54 A HA -0.148 4.186 4.320 0.023 0.000 0.216 54 A C 2.032 179.623 177.584 0.013 0.000 1.181 54 A CA 1.296 53.268 52.037 -0.108 0.000 0.620 54 A CB -1.084 17.741 19.000 -0.291 0.000 0.819 54 A HN 0.387 nan 8.150 nan 0.000 0.442 55 Y N 0.294 120.676 120.300 0.137 0.000 2.263 55 Y HA -0.077 4.486 4.550 0.022 0.000 0.292 55 Y C 2.503 178.483 175.900 0.133 0.000 1.130 55 Y CA 1.013 59.196 58.100 0.138 0.000 1.179 55 Y CB -0.354 38.135 38.460 0.048 0.000 0.998 55 Y HN 0.278 nan 8.280 nan 0.000 0.532 56 E N -0.463 119.886 120.200 0.248 0.000 2.077 56 E HA -0.221 4.143 4.350 0.023 0.000 0.193 56 E C 2.142 178.846 176.600 0.173 0.000 0.989 56 E CA 1.049 57.552 56.400 0.172 0.000 0.800 56 E CB -0.758 29.019 29.700 0.127 0.000 0.746 56 E HN 0.482 nan 8.360 nan 0.000 0.452 57 F N 1.374 121.356 119.950 0.054 0.000 2.134 57 F HA -0.148 4.393 4.527 0.024 0.000 0.299 57 F C 2.190 178.002 175.800 0.020 0.000 1.097 57 F CA 1.090 59.101 58.000 0.019 0.000 1.264 57 F CB -0.198 38.803 39.000 0.002 0.000 1.001 57 F HN -0.076 nan 8.300 nan 0.000 0.479 58 L N -0.566 120.786 121.223 0.215 0.000 2.131 58 L HA -0.221 4.132 4.340 0.023 0.000 0.210 58 L C 2.327 179.248 176.870 0.085 0.000 1.092 58 L CA 0.513 55.425 54.840 0.119 0.000 0.759 58 L CB -0.726 41.533 42.059 0.334 0.000 0.903 58 L HN 0.221 nan 8.230 nan 0.000 0.435 59 L N 0.210 121.536 121.223 0.171 0.000 2.131 59 L HA -0.093 4.261 4.340 0.023 0.000 0.210 59 L C 2.408 179.309 176.870 0.051 0.000 1.092 59 L CA 1.800 56.760 54.840 0.200 0.000 0.759 59 L CB -1.081 41.051 42.059 0.122 0.000 0.903 59 L HN 0.155 nan 8.230 nan 0.000 0.435 60 G N -1.364 107.356 108.800 -0.133 0.000 2.408 60 G HA2 -0.198 3.776 3.960 0.023 0.000 0.217 60 G HA3 -0.198 3.776 3.960 0.023 0.000 0.217 60 G C 1.669 176.379 174.900 -0.317 0.000 1.150 60 G CA 0.241 45.191 45.100 -0.250 0.000 0.776 60 G HN 0.196 nan 8.290 nan 0.000 0.542 61 K N 0.342 120.463 120.400 -0.465 0.000 2.097 61 K HA 0.031 4.365 4.320 0.023 0.000 0.205 61 K C 2.039 178.417 176.600 -0.370 0.000 1.050 61 K CA 0.536 56.479 56.287 -0.573 0.000 0.938 61 K CB -0.609 31.438 32.500 -0.755 0.000 0.718 61 K HN 0.393 nan 8.250 nan 0.000 0.442 62 F N 1.966 121.870 119.950 -0.077 0.000 2.293 62 F HA -0.112 4.427 4.527 0.020 0.000 0.300 62 F C 1.839 177.671 175.800 0.053 0.000 1.086 62 F CA 0.957 58.973 58.000 0.027 0.000 1.375 62 F CB -0.276 38.731 39.000 0.011 0.000 1.045 62 F HN 0.027 nan 8.300 nan 0.000 0.516 63 D N -0.206 120.261 120.400 0.111 0.000 2.144 63 D HA -0.138 4.516 4.640 0.023 0.000 0.200 63 D C 1.929 178.235 176.300 0.010 0.000 0.978 63 D CA 0.880 54.909 54.000 0.047 0.000 0.833 63 D CB -0.427 40.366 40.800 -0.011 0.000 0.961 63 D HN 0.147 nan 8.370 nan 0.000 0.470 64 N N 0.026 118.705 118.700 -0.036 0.000 2.069 64 N HA -0.189 4.565 4.740 0.023 0.000 0.191 64 N C 1.675 177.207 175.510 0.037 0.000 1.031 64 N CA 0.642 53.669 53.050 -0.038 0.000 0.852 64 N CB -0.581 37.840 38.487 -0.110 0.000 1.018 64 N HN 0.269 nan 8.380 nan 0.000 0.423 65 Y N 1.862 122.154 120.300 -0.013 0.000 2.097 65 Y HA -0.137 4.422 4.550 0.016 0.000 0.282 65 Y C 1.749 177.679 175.900 0.050 0.000 1.152 65 Y CA 1.706 59.831 58.100 0.041 0.000 1.136 65 Y CB -0.264 38.255 38.460 0.099 0.000 0.975 65 Y HN -0.030 nan 8.280 nan 0.000 0.498 66 K N -0.074 120.256 120.400 -0.116 0.000 2.360 66 K HA -0.152 4.182 4.320 0.023 0.000 0.201 66 K C 1.074 177.575 176.600 -0.165 0.000 1.046 66 K CA 1.455 57.624 56.287 -0.195 0.000 0.945 66 K CB -0.244 32.246 32.500 -0.018 0.000 0.750 66 K HN 0.441 nan 8.250 nan 0.000 0.464 67 N N -1.025 117.606 118.700 -0.115 0.000 2.254 67 N HA 0.053 4.806 4.740 0.023 0.000 0.190 67 N C 0.608 176.070 175.510 -0.081 0.000 1.107 67 N CA 0.523 53.525 53.050 -0.080 0.000 0.869 67 N CB 1.420 39.879 38.487 -0.047 0.000 0.983 67 N HN 0.232 nan 8.380 nan 0.000 0.487 68 G N 0.569 109.303 108.800 -0.111 0.000 2.179 68 G HA2 -0.318 3.656 3.960 0.023 0.000 0.260 68 G HA3 -0.318 3.656 3.960 0.023 0.000 0.260 68 G C 0.031 174.927 174.900 -0.006 0.000 0.977 68 G CA 0.090 45.150 45.100 -0.068 0.000 0.641 68 G HN 0.257 nan 8.290 nan 0.000 0.533 69 K N 0.624 121.026 120.400 0.003 0.000 2.168 69 K HA 0.647 4.981 4.320 0.023 0.000 0.258 69 K C 1.050 177.689 176.600 0.065 0.000 1.010 69 K CA -0.040 56.265 56.287 0.030 0.000 0.929 69 K CB 0.838 33.344 32.500 0.010 0.000 0.998 69 K HN 0.508 nan 8.250 nan 0.000 0.479 70 A N 1.362 124.239 122.820 0.094 0.000 2.386 70 A HA 0.019 4.353 4.320 0.023 0.000 0.246 70 A C 0.785 178.443 177.584 0.123 0.000 1.089 70 A CA -0.101 51.991 52.037 0.092 0.000 0.790 70 A CB -0.080 18.962 19.000 0.070 0.000 1.042 70 A HN 0.853 nan 8.150 nan 0.000 0.497 71 F N 1.114 121.031 119.950 -0.054 0.000 2.069 71 F HA -0.263 4.277 4.527 0.021 0.000 0.298 71 F C 2.391 178.227 175.800 0.060 0.000 1.113 71 F CA 2.781 60.757 58.000 -0.041 0.000 1.214 71 F CB -0.521 38.426 39.000 -0.087 0.000 0.978 71 F HN 0.846 nan 8.300 nan 0.000 0.474 72 H N -2.000 117.143 119.070 0.121 0.000 2.518 72 H HA -0.037 4.534 4.556 0.025 0.000 0.289 72 H C 0.160 175.447 175.328 -0.068 0.000 1.051 72 H CA 0.118 56.188 56.048 0.037 0.000 1.280 72 H CB -0.876 28.963 29.762 0.127 0.000 1.380 72 H HN 0.147 nan 8.280 nan 0.000 0.566 73 D N 1.807 122.323 120.400 0.194 0.000 2.390 73 D HA 0.047 4.701 4.640 0.023 0.000 0.236 73 D C 0.074 176.312 176.300 -0.104 0.000 1.189 73 D CA -0.202 53.789 54.000 -0.015 0.000 0.887 73 D CB 0.964 41.779 40.800 0.024 0.000 1.198 73 D HN 0.276 nan 8.370 nan 0.000 0.444 74 I N 1.687 122.199 120.570 -0.097 0.000 2.325 74 I HA 0.276 4.460 4.170 0.023 0.000 0.291 74 I C -2.393 173.659 176.117 -0.107 0.000 1.019 74 I CA -2.047 59.190 61.300 -0.106 0.000 1.302 74 I CB 0.831 38.792 38.000 -0.065 0.000 1.401 74 I HN 0.115 nan 8.210 nan 0.000 0.485 75 P HA 0.084 nan 4.420 nan 0.000 0.269 75 P C -1.258 175.996 177.300 -0.077 0.000 1.217 75 P CA 0.041 63.067 63.100 -0.123 0.000 0.783 75 P CB 0.359 31.959 31.700 -0.167 0.000 0.898 76 D N 1.030 121.395 120.400 -0.059 0.000 2.225 76 D HA 0.184 4.838 4.640 0.023 0.000 0.249 76 D C 0.464 176.744 176.300 -0.034 0.000 1.052 76 D CA -0.076 53.899 54.000 -0.040 0.000 0.909 76 D CB 1.113 41.894 40.800 -0.032 0.000 1.186 76 D HN 0.514 nan 8.370 nan 0.000 0.431 77 E N 0.000 120.185 120.200 -0.025 0.000 0.000 77 E HA 0.000 4.364 4.350 0.023 0.000 0.000 77 E CA 0.000 56.390 56.400 -0.017 0.000 0.000 77 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 77 E HN 0.000 nan 8.360 nan 0.000 0.000