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 3kfd_1_F DATA FIRST_RESID 21 DATA SEQUENCE AVKFPQLcKF cDVRFSTcDN QKScMSNcSI TSIcEKPQEV cVAVWRKNDE DATA SEQUENCE NITLETVcHD PKLPYHDFIL EDAASPKcIM KEKKKPGETF FMcScSSDEc DATA SEQUENCE NDNIIF 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.513 177.584 -0.118 0.000 1.274 21 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 21 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 22 V N 1.487 121.287 119.914 -0.191 0.000 2.888 22 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 22 V C -1.156 174.656 176.094 -0.470 0.000 1.114 22 V CA -0.825 61.269 62.300 -0.343 0.000 0.940 22 V CB 2.328 33.875 31.823 -0.460 0.000 1.021 22 V HN 1.056 nan 8.190 nan 0.000 0.426 23 K N 3.898 124.035 120.400 -0.438 0.000 2.213 23 K HA 0.594 4.914 4.320 -0.000 0.000 0.270 23 K C -1.496 174.874 176.600 -0.383 0.000 1.002 23 K CA -0.189 55.905 56.287 -0.322 0.000 0.868 23 K CB 1.368 33.782 32.500 -0.142 0.000 1.093 23 K HN 0.421 nan 8.250 nan 0.000 0.454 24 F N 2.827 122.780 119.950 0.006 0.000 2.522 24 F HA 0.377 4.904 4.527 -0.000 0.000 0.324 24 F C -1.423 174.384 175.800 0.010 0.000 1.077 24 F CA -2.129 55.876 58.000 0.008 0.000 0.944 24 F CB 1.762 40.767 39.000 0.008 0.000 1.175 24 F HN 0.467 nan 8.300 nan 0.000 0.468 25 P HA 0.025 nan 4.420 nan 0.000 0.272 25 P C -1.549 175.816 177.300 0.108 0.000 1.248 25 P CA -0.315 62.863 63.100 0.131 0.000 0.799 25 P CB 0.696 32.463 31.700 0.111 0.000 0.997 26 Q N -0.476 119.370 119.800 0.076 0.000 2.445 26 Q HA 0.551 4.891 4.340 -0.000 0.000 0.281 26 Q C -0.960 175.071 176.000 0.051 0.000 1.101 26 Q CA -1.109 54.728 55.803 0.057 0.000 0.833 26 Q CB 1.078 29.842 28.738 0.043 0.000 1.416 26 Q HN 0.288 nan 8.270 nan 0.000 0.451 27 L N 0.892 122.138 121.223 0.038 0.000 2.349 27 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 27 L C -0.607 176.283 176.870 0.033 0.000 1.115 27 L CA -0.654 54.210 54.840 0.040 0.000 0.820 27 L CB 0.954 43.030 42.059 0.027 0.000 1.135 27 L HN 0.685 nan 8.230 nan 0.000 0.445 28 c N 1.837 120.467 118.600 0.050 0.000 2.994 28 c HA 0.376 4.946 4.570 -0.000 0.000 0.305 28 c C -0.209 173.905 174.090 0.040 0.000 1.251 28 c CA -1.389 54.949 56.329 0.015 0.000 1.478 28 c CB 2.369 44.863 42.510 -0.027 0.000 1.922 28 c HN 0.618 nan 8.230 nan 0.000 0.472 29 K N 1.323 121.720 120.400 -0.006 0.000 2.412 29 K HA 0.286 4.606 4.320 -0.000 0.000 0.281 29 K C -0.996 175.612 176.600 0.013 0.000 1.027 29 K CA 0.291 56.590 56.287 0.020 0.000 0.989 29 K CB 0.194 32.688 32.500 -0.009 0.000 0.935 29 K HN 0.613 nan 8.250 nan 0.000 0.475 30 F N 2.530 122.486 119.950 0.009 0.000 2.710 30 F HA 0.166 4.693 4.527 -0.000 0.000 0.345 30 F C 0.048 175.862 175.800 0.025 0.000 1.362 30 F CA -0.891 57.119 58.000 0.016 0.000 1.175 30 F CB 0.321 39.333 39.000 0.019 0.000 1.561 30 F HN 0.445 nan 8.300 nan 0.000 0.593 31 c N 0.521 119.263 118.600 0.235 0.000 3.183 31 c HA 0.232 4.802 4.570 -0.000 0.000 0.285 31 c C 0.587 174.781 174.090 0.174 0.000 1.313 31 c CA -0.233 56.203 56.329 0.178 0.000 1.711 31 c CB -1.237 41.338 42.510 0.108 0.000 2.135 31 c HN 0.763 nan 8.230 nan 0.000 0.651 32 D N 0.141 120.655 120.400 0.190 0.000 3.605 32 D HA -0.180 4.460 4.640 -0.000 0.000 0.258 32 D C -0.266 176.092 176.300 0.097 0.000 1.916 32 D CA 1.055 55.153 54.000 0.164 0.000 1.155 32 D CB -0.628 40.294 40.800 0.204 0.000 0.854 32 D HN 0.141 nan 8.370 nan 0.000 1.047 33 V N 2.568 122.541 119.914 0.097 0.000 2.421 33 V HA 0.242 4.362 4.120 -0.000 0.000 0.271 33 V C 0.928 177.055 176.094 0.054 0.000 1.031 33 V CA 0.539 62.870 62.300 0.052 0.000 1.032 33 V CB 0.470 32.322 31.823 0.049 0.000 1.009 33 V HN 0.238 nan 8.190 nan 0.000 0.477 34 R N 2.866 123.386 120.500 0.035 0.000 2.867 34 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 34 R C -0.667 175.667 176.300 0.057 0.000 1.014 34 R CA -0.949 55.202 56.100 0.085 0.000 0.946 34 R CB 1.708 32.067 30.300 0.098 0.000 1.208 34 R HN 0.471 nan 8.270 nan 0.000 0.477 35 F N 0.323 120.270 119.950 -0.005 0.000 2.490 35 F HA 0.132 4.659 4.527 -0.000 0.000 0.336 35 F C 1.168 176.966 175.800 -0.003 0.000 1.178 35 F CA 1.485 59.476 58.000 -0.016 0.000 1.301 35 F CB 0.889 39.885 39.000 -0.006 0.000 1.175 35 F HN 0.300 nan 8.300 nan 0.000 0.593 36 S N -0.405 115.364 115.700 0.116 0.000 2.588 36 S HA 0.498 4.968 4.470 -0.000 0.000 0.269 36 S C -0.043 174.644 174.600 0.145 0.000 1.157 36 S CA -0.016 58.256 58.200 0.120 0.000 0.824 36 S CB 1.406 64.653 63.200 0.080 0.000 1.126 36 S HN 0.753 nan 8.310 nan 0.000 0.464 37 T N -1.433 113.222 114.554 0.169 0.000 3.080 37 T HA 0.180 4.529 4.350 -0.000 0.000 0.280 37 T C 0.920 175.721 174.700 0.168 0.000 0.926 37 T CA 0.300 62.495 62.100 0.157 0.000 0.883 37 T CB -0.944 67.996 68.868 0.120 0.000 1.194 37 T HN 0.861 nan 8.240 nan 0.000 0.541 38 c N 3.956 122.676 118.600 0.200 0.000 2.421 38 c HA 0.351 4.921 4.570 -0.000 0.000 0.401 38 c C -0.033 174.126 174.090 0.116 0.000 1.493 38 c CA -0.195 56.217 56.329 0.139 0.000 1.416 38 c CB -2.050 40.558 42.510 0.163 0.000 2.451 38 c HN 0.604 nan 8.230 nan 0.000 0.624 39 D N 4.344 124.729 120.400 -0.026 0.000 2.857 39 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 39 D C -0.064 176.102 176.300 -0.223 0.000 1.192 39 D CA -0.364 53.589 54.000 -0.078 0.000 0.857 39 D CB 0.930 41.773 40.800 0.071 0.000 1.645 39 D HN 0.789 nan 8.370 nan 0.000 0.482 40 N N 1.620 120.115 118.700 -0.342 0.000 2.707 40 N HA -0.248 4.492 4.740 -0.000 0.000 0.253 40 N C -0.752 174.568 175.510 -0.317 0.000 0.998 40 N CA 0.771 53.630 53.050 -0.319 0.000 0.751 40 N CB -0.402 37.990 38.487 -0.159 0.000 0.920 40 N HN 0.472 nan 8.380 nan 0.000 0.539 41 Q N -0.757 118.765 119.800 -0.463 0.000 2.451 41 Q HA 0.291 4.631 4.340 -0.000 0.000 0.281 41 Q C 0.746 176.532 176.000 -0.356 0.000 1.099 41 Q CA -1.095 54.514 55.803 -0.323 0.000 0.806 41 Q CB 1.518 30.124 28.738 -0.220 0.000 1.419 41 Q HN 0.147 nan 8.270 nan 0.000 0.427 42 K N -0.264 120.035 120.400 -0.169 0.000 1.985 42 K HA -0.022 4.298 4.320 -0.000 0.000 0.210 42 K C 0.655 177.289 176.600 0.057 0.000 1.047 42 K CA 1.241 57.488 56.287 -0.066 0.000 0.932 42 K CB -0.149 32.322 32.500 -0.047 0.000 0.716 42 K HN 0.507 nan 8.250 nan 0.000 0.439 43 S N -0.400 115.311 115.700 0.018 0.000 2.569 43 S HA 0.631 5.101 4.470 -0.000 0.000 0.280 43 S C -0.626 173.987 174.600 0.022 0.000 1.111 43 S CA -1.104 57.125 58.200 0.048 0.000 0.887 43 S CB 1.912 65.112 63.200 -0.000 0.000 1.095 43 S HN 0.362 nan 8.310 nan 0.000 0.476 44 c N 1.983 120.608 118.600 0.042 0.000 3.285 44 c HA 0.725 5.295 4.570 -0.000 0.000 0.320 44 c C -0.954 173.155 174.090 0.031 0.000 1.411 44 c CA -0.942 55.407 56.329 0.035 0.000 1.429 44 c CB 1.780 44.325 42.510 0.059 0.000 1.812 44 c HN 0.886 nan 8.230 nan 0.000 0.454 45 M N 2.075 121.696 119.600 0.035 0.000 2.149 45 M HA 0.236 4.716 4.480 -0.000 0.000 0.342 45 M C 1.266 177.593 176.300 0.044 0.000 1.068 45 M CA -0.144 55.173 55.300 0.028 0.000 0.991 45 M CB 1.214 33.827 32.600 0.022 0.000 1.596 45 M HN 0.955 nan 8.290 nan 0.000 0.439 46 S N 2.680 118.402 115.700 0.037 0.000 2.420 46 S HA -0.197 4.273 4.470 -0.000 0.000 0.237 46 S C 0.953 175.581 174.600 0.047 0.000 1.023 46 S CA 1.140 59.368 58.200 0.045 0.000 0.991 46 S CB -0.816 62.398 63.200 0.023 0.000 0.792 46 S HN 0.833 nan 8.310 nan 0.000 0.488 47 N N 1.071 119.793 118.700 0.037 0.000 2.693 47 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 47 N C -0.072 175.463 175.510 0.041 0.000 0.975 47 N CA 0.997 54.068 53.050 0.035 0.000 0.792 47 N CB -2.837 35.672 38.487 0.036 0.000 0.931 47 N HN 0.864 nan 8.380 nan 0.000 0.541 48 c N -1.661 116.964 118.600 0.042 0.000 2.295 48 c HA 0.685 5.255 4.570 -0.000 0.000 0.331 48 c C 2.057 176.174 174.090 0.045 0.000 1.280 48 c CA -0.207 56.151 56.329 0.049 0.000 1.746 48 c CB 0.778 43.323 42.510 0.059 0.000 2.328 48 c HN 0.406 nan 8.230 nan 0.000 0.521 49 S N 3.438 119.162 115.700 0.041 0.000 2.419 49 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 49 S C 0.586 175.210 174.600 0.040 0.000 1.019 49 S CA 0.824 59.045 58.200 0.035 0.000 0.982 49 S CB -0.703 62.514 63.200 0.029 0.000 0.789 49 S HN 0.830 nan 8.310 nan 0.000 0.490 50 I N 2.824 123.427 120.570 0.054 0.000 2.347 50 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 50 I C -0.386 175.781 176.117 0.082 0.000 1.090 50 I CA 0.097 61.437 61.300 0.066 0.000 1.314 50 I CB 0.362 38.412 38.000 0.084 0.000 1.423 50 I HN 0.044 nan 8.210 nan 0.000 0.503 51 T N 5.004 119.597 114.554 0.066 0.000 2.772 51 T HA 0.379 4.728 4.350 -0.000 0.000 0.288 51 T C 0.005 174.751 174.700 0.076 0.000 0.994 51 T CA -0.635 61.508 62.100 0.070 0.000 0.951 51 T CB 1.219 70.113 68.868 0.043 0.000 0.933 51 T HN 0.706 nan 8.240 nan 0.000 0.447 52 S N 2.990 118.761 115.700 0.119 0.000 2.607 52 S HA 0.723 5.193 4.470 -0.000 0.000 0.303 52 S C -0.382 174.283 174.600 0.107 0.000 1.086 52 S CA -1.012 57.253 58.200 0.110 0.000 0.995 52 S CB 0.901 64.185 63.200 0.141 0.000 1.084 52 S HN 0.592 nan 8.310 nan 0.000 0.507 53 I N 2.009 122.620 120.570 0.069 0.000 2.301 53 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 53 I C 0.046 176.217 176.117 0.089 0.000 1.046 53 I CA -0.661 60.677 61.300 0.063 0.000 1.282 53 I CB 0.215 38.230 38.000 0.026 0.000 1.409 53 I HN 0.642 nan 8.210 nan 0.000 0.484 54 c N 5.916 124.589 118.600 0.122 0.000 2.538 54 c HA -0.046 4.524 4.570 -0.000 0.000 0.408 54 c C 1.971 176.121 174.090 0.101 0.000 1.421 54 c CA -0.210 56.209 56.329 0.149 0.000 1.642 54 c CB -0.722 41.866 42.510 0.129 0.000 2.553 54 c HN 0.825 nan 8.230 nan 0.000 0.604 55 E N 1.223 121.480 120.200 0.094 0.000 2.058 55 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 55 E C 0.309 176.947 176.600 0.064 0.000 0.997 55 E CA 1.130 57.566 56.400 0.061 0.000 0.801 55 E CB 0.087 29.815 29.700 0.046 0.000 0.746 55 E HN 0.680 nan 8.360 nan 0.000 0.450 56 K N 1.387 121.826 120.400 0.066 0.000 2.201 56 K HA 0.115 4.435 4.320 -0.000 0.000 0.278 56 K C -1.937 174.695 176.600 0.053 0.000 1.027 56 K CA -1.653 54.665 56.287 0.051 0.000 0.909 56 K CB 1.378 33.899 32.500 0.035 0.000 1.062 56 K HN -0.103 nan 8.250 nan 0.000 0.465 57 P HA -0.228 nan 4.420 nan 0.000 0.216 57 P C 0.597 177.916 177.300 0.030 0.000 1.150 57 P CA 1.489 64.619 63.100 0.051 0.000 0.837 57 P CB 0.277 31.997 31.700 0.033 0.000 0.786 58 Q N -0.286 119.523 119.800 0.016 0.000 2.364 58 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 58 Q C 0.633 176.633 176.000 -0.000 0.000 0.970 58 Q CA 0.447 56.252 55.803 0.003 0.000 0.888 58 Q CB -0.197 28.537 28.738 -0.007 0.000 0.951 58 Q HN 0.516 nan 8.270 nan 0.000 0.469 59 E N 0.799 121.005 120.200 0.009 0.000 2.373 59 E HA 0.156 4.506 4.350 -0.000 0.000 0.267 59 E C -0.338 176.270 176.600 0.013 0.000 1.032 59 E CA -0.239 56.164 56.400 0.006 0.000 0.889 59 E CB 1.152 30.872 29.700 0.034 0.000 0.984 59 E HN 0.014 nan 8.360 nan 0.000 0.425 60 V N -0.647 119.270 119.914 0.005 0.000 3.182 60 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 60 V C -0.237 175.837 176.094 -0.033 0.000 1.221 60 V CA -1.030 61.269 62.300 -0.002 0.000 1.060 60 V CB 1.480 33.305 31.823 0.003 0.000 1.164 60 V HN 0.736 nan 8.190 nan 0.000 0.466 61 c N 0.755 119.323 118.600 -0.052 0.000 2.463 61 c HA 0.834 5.404 4.570 -0.000 0.000 0.380 61 c C 0.095 174.105 174.090 -0.134 0.000 1.264 61 c CA -0.142 56.126 56.329 -0.102 0.000 2.161 61 c CB 0.240 42.701 42.510 -0.082 0.000 2.515 61 c HN 0.736 nan 8.230 nan 0.000 0.565 62 V N 2.166 121.952 119.914 -0.213 0.000 2.888 62 V HA 0.833 4.953 4.120 -0.000 0.000 0.309 62 V C -0.312 175.627 176.094 -0.258 0.000 1.114 62 V CA -0.398 61.747 62.300 -0.258 0.000 0.940 62 V CB 1.845 33.414 31.823 -0.422 0.000 1.021 62 V HN 1.066 nan 8.190 nan 0.000 0.426 63 A N 3.606 126.304 122.820 -0.205 0.000 2.402 63 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 63 A C -1.247 176.251 177.584 -0.143 0.000 1.051 63 A CA -0.478 51.463 52.037 -0.161 0.000 0.716 63 A CB 1.703 20.626 19.000 -0.129 0.000 1.223 63 A HN 0.678 nan 8.150 nan 0.000 0.425 64 V N 1.804 121.639 119.914 -0.132 0.000 2.483 64 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 64 V C -0.791 175.266 176.094 -0.062 0.000 1.035 64 V CA -0.354 61.842 62.300 -0.174 0.000 0.896 64 V CB 1.674 33.334 31.823 -0.272 0.000 0.986 64 V HN 0.927 nan 8.190 nan 0.000 0.447 65 W N 5.740 126.897 121.300 -0.237 0.000 2.683 65 W HA 0.738 5.398 4.660 -0.000 0.000 0.329 65 W C -0.328 176.116 176.519 -0.125 0.000 1.037 65 W CA -0.538 56.748 57.345 -0.098 0.000 1.232 65 W CB 1.374 30.879 29.460 0.074 0.000 1.390 65 W HN 0.443 nan 8.180 nan 0.000 0.465 66 R N 4.197 124.267 120.500 -0.718 0.000 2.673 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.281 66 R C -1.295 174.465 176.300 -0.901 0.000 0.991 66 R CA -1.261 54.482 56.100 -0.595 0.000 0.896 66 R CB 2.513 32.606 30.300 -0.344 0.000 1.201 66 R HN 0.361 nan 8.270 nan 0.000 0.457 67 K N 2.858 122.923 120.400 -0.559 0.000 2.803 67 K HA 0.084 4.404 4.320 -0.000 0.000 0.229 67 K C 0.108 176.626 176.600 -0.137 0.000 1.084 67 K CA -0.371 55.671 56.287 -0.407 0.000 1.063 67 K CB 0.454 32.738 32.500 -0.361 0.000 1.254 67 K HN 0.730 nan 8.250 nan 0.000 0.551 68 N N 2.490 121.117 118.700 -0.121 0.000 2.004 68 N HA -0.191 4.549 4.740 -0.000 0.000 0.196 68 N C 0.110 175.610 175.510 -0.016 0.000 1.064 68 N CA 1.973 54.997 53.050 -0.043 0.000 0.855 68 N CB -0.039 38.423 38.487 -0.041 0.000 1.056 68 N HN 0.523 nan 8.380 nan 0.000 0.423 69 D N -1.458 118.928 120.400 -0.023 0.000 2.690 69 D HA 0.011 4.651 4.640 -0.000 0.000 0.235 69 D C 0.007 176.308 176.300 0.002 0.000 1.327 69 D CA 0.311 54.310 54.000 -0.001 0.000 1.264 69 D CB 0.017 40.821 40.800 0.006 0.000 1.574 69 D HN 0.564 nan 8.370 nan 0.000 0.421 70 E N 0.718 120.917 120.200 -0.002 0.000 2.736 70 E HA 0.325 4.675 4.350 -0.000 0.000 0.208 70 E C -0.488 176.126 176.600 0.023 0.000 0.996 70 E CA -0.527 55.884 56.400 0.017 0.000 1.104 70 E CB -0.278 29.439 29.700 0.028 0.000 1.111 70 E HN 0.306 nan 8.360 nan 0.000 0.455 71 N N -0.283 118.402 118.700 -0.025 0.000 3.465 71 N HA 0.349 5.089 4.740 -0.000 0.000 0.244 71 N C -1.554 173.834 175.510 -0.204 0.000 1.454 71 N CA -0.838 52.176 53.050 -0.061 0.000 0.865 71 N CB 0.582 39.027 38.487 -0.069 0.000 1.439 71 N HN 0.051 nan 8.380 nan 0.000 0.480 72 I N -0.022 120.350 120.570 -0.330 0.000 2.569 72 I HA 0.514 4.683 4.170 -0.000 0.000 0.290 72 I C -0.303 175.450 176.117 -0.607 0.000 1.088 72 I CA -0.767 60.261 61.300 -0.454 0.000 1.047 72 I CB 2.159 40.002 38.000 -0.261 0.000 1.237 72 I HN 0.824 nan 8.210 nan 0.000 0.421 73 T N 3.655 117.823 114.554 -0.642 0.000 2.948 73 T HA 0.819 5.169 4.350 -0.000 0.000 0.285 73 T C -0.903 173.540 174.700 -0.430 0.000 1.019 73 T CA -0.725 61.070 62.100 -0.509 0.000 1.013 73 T CB 2.141 70.771 68.868 -0.396 0.000 1.117 73 T HN 0.407 nan 8.240 nan 0.000 0.533 74 L N 0.951 122.041 121.223 -0.222 0.000 2.752 74 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 74 L C -0.808 176.038 176.870 -0.039 0.000 0.968 74 L CA -0.286 54.498 54.840 -0.093 0.000 0.953 74 L CB 1.585 43.657 42.059 0.022 0.000 1.286 74 L HN 0.996 nan 8.230 nan 0.000 0.443 75 E N 2.274 122.444 120.200 -0.049 0.000 2.231 75 E HA 0.780 5.130 4.350 -0.000 0.000 0.277 75 E C -1.037 175.530 176.600 -0.056 0.000 0.999 75 E CA -0.337 56.048 56.400 -0.025 0.000 0.827 75 E CB 1.299 30.999 29.700 -0.000 0.000 1.101 75 E HN 0.618 nan 8.360 nan 0.000 0.393 76 T N 0.895 115.408 114.554 -0.068 0.000 3.031 76 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 76 T C -0.526 173.989 174.700 -0.309 0.000 0.985 76 T CA -0.676 61.336 62.100 -0.147 0.000 1.008 76 T CB 0.594 69.416 68.868 -0.077 0.000 1.005 76 T HN 0.373 nan 8.240 nan 0.000 0.444 77 V N -0.833 118.772 119.914 -0.514 0.000 3.226 77 V HA 0.851 4.971 4.120 -0.000 0.000 0.304 77 V C -0.194 175.401 176.094 -0.832 0.000 1.336 77 V CA -1.183 60.475 62.300 -1.070 0.000 1.066 77 V CB 1.170 32.541 31.823 -0.753 0.000 1.087 77 V HN 1.062 nan 8.190 nan 0.000 0.451 78 c N 1.019 119.063 118.600 -0.926 0.000 2.362 78 c HA 0.922 5.492 4.570 -0.000 0.000 0.363 78 c C -0.150 173.891 174.090 -0.083 0.000 1.220 78 c CA 0.379 56.548 56.329 -0.266 0.000 2.379 78 c CB 0.173 42.711 42.510 0.046 0.000 2.351 78 c HN 1.288 nan 8.230 nan 0.000 0.582 79 H N -0.046 118.949 119.070 -0.125 0.000 3.143 79 H HA 0.180 4.736 4.556 -0.000 0.000 0.303 79 H C -1.235 174.081 175.328 -0.020 0.000 1.109 79 H CA -0.215 55.786 56.048 -0.078 0.000 1.494 79 H CB 0.546 30.168 29.762 -0.234 0.000 2.132 79 H HN 0.672 nan 8.280 nan 0.000 0.433 80 D N 6.621 126.762 120.400 -0.432 0.000 2.412 80 D HA 0.018 4.658 4.640 -0.000 0.000 0.257 80 D C -1.311 174.813 176.300 -0.295 0.000 1.217 80 D CA -1.597 52.232 54.000 -0.284 0.000 0.897 80 D CB 1.448 42.125 40.800 -0.205 0.000 1.132 80 D HN 0.436 nan 8.370 nan 0.000 0.493 81 P HA -0.188 nan 4.420 nan 0.000 0.218 81 P C 0.957 178.305 177.300 0.080 0.000 1.146 81 P CA 1.139 64.291 63.100 0.086 0.000 0.813 81 P CB 0.404 32.139 31.700 0.058 0.000 0.778 82 K N -0.466 119.943 120.400 0.015 0.000 2.032 82 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 82 K C 1.291 177.930 176.600 0.066 0.000 1.048 82 K CA 0.773 57.077 56.287 0.028 0.000 0.927 82 K CB -0.563 31.937 32.500 0.000 0.000 0.712 82 K HN 0.197 nan 8.250 nan 0.000 0.441 83 L N 2.254 123.510 121.223 0.056 0.000 2.436 83 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 83 L C -2.190 174.907 176.870 0.378 0.000 1.168 83 L CA -2.093 52.843 54.840 0.160 0.000 0.815 83 L CB 0.398 42.527 42.059 0.117 0.000 1.109 83 L HN 0.013 nan 8.230 nan 0.000 0.462 84 P HA 0.113 nan 4.420 nan 0.000 0.301 84 P C -1.467 176.007 177.300 0.290 0.000 1.348 84 P CA -0.431 62.832 63.100 0.272 0.000 0.826 84 P CB 0.716 32.494 31.700 0.130 0.000 0.945 85 Y N 4.388 124.730 120.300 0.070 0.000 2.452 85 Y HA 0.181 4.731 4.550 -0.000 0.000 0.348 85 Y C 0.532 176.650 175.900 0.363 0.000 0.985 85 Y CA 0.729 58.862 58.100 0.055 0.000 1.214 85 Y CB -0.452 37.813 38.460 -0.324 0.000 1.136 85 Y HN 0.562 nan 8.280 nan 0.000 0.523 86 H N 2.905 121.912 119.070 -0.105 0.000 2.880 86 H HA -0.184 4.372 4.556 -0.000 0.000 0.304 86 H C -0.287 174.981 175.328 -0.100 0.000 1.259 86 H CA 0.669 56.699 56.048 -0.030 0.000 1.153 86 H CB -1.690 28.201 29.762 0.213 0.000 1.395 86 H HN 0.739 nan 8.280 nan 0.000 0.420 87 D N -1.526 118.811 120.400 -0.104 0.000 2.699 87 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 87 D C -0.830 175.066 176.300 -0.674 0.000 1.136 87 D CA 1.394 55.179 54.000 -0.359 0.000 0.668 87 D CB -1.339 39.163 40.800 -0.497 0.000 1.060 87 D HN 0.395 nan 8.370 nan 0.000 0.429 88 F N 0.340 120.322 119.950 0.054 0.000 3.287 88 F HA 0.238 4.765 4.527 -0.000 0.000 0.379 88 F C 0.331 176.187 175.800 0.094 0.000 1.268 88 F CA -0.921 57.116 58.000 0.061 0.000 1.220 88 F CB 0.846 39.892 39.000 0.077 0.000 1.687 88 F HN -0.192 nan 8.300 nan 0.000 0.648 89 I N 4.050 124.753 120.570 0.220 0.000 2.742 89 I HA -0.069 4.101 4.170 -0.000 0.000 0.287 89 I C 0.666 176.892 176.117 0.182 0.000 1.186 89 I CA 0.305 61.715 61.300 0.183 0.000 1.417 89 I CB 0.258 38.331 38.000 0.122 0.000 1.377 89 I HN 0.448 nan 8.210 nan 0.000 0.556 90 L N 8.125 129.453 121.223 0.175 0.000 2.745 90 L HA -0.111 4.229 4.340 -0.000 0.000 0.273 90 L C 1.349 178.273 176.870 0.091 0.000 1.156 90 L CA -0.027 54.888 54.840 0.126 0.000 0.982 90 L CB -0.103 42.033 42.059 0.128 0.000 1.295 90 L HN 0.586 nan 8.230 nan 0.000 0.483 91 E N 1.619 121.865 120.200 0.075 0.000 2.016 91 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 91 E C 0.731 177.353 176.600 0.035 0.000 0.985 91 E CA 1.219 57.653 56.400 0.055 0.000 0.802 91 E CB -0.031 29.699 29.700 0.049 0.000 0.762 91 E HN 0.681 nan 8.360 nan 0.000 0.448 92 D N 0.362 120.776 120.400 0.022 0.000 3.072 92 D HA 0.226 4.866 4.640 -0.000 0.000 0.250 92 D C 0.483 176.786 176.300 0.006 0.000 1.304 92 D CA 0.044 54.050 54.000 0.009 0.000 0.861 92 D CB 0.621 41.418 40.800 -0.005 0.000 1.062 92 D HN 0.157 nan 8.370 nan 0.000 0.481 93 A N 0.297 123.129 122.820 0.020 0.000 2.121 93 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 93 A C 2.031 179.621 177.584 0.010 0.000 1.154 93 A CA 1.040 53.089 52.037 0.020 0.000 0.679 93 A CB 0.014 19.039 19.000 0.041 0.000 0.795 93 A HN 0.449 nan 8.150 nan 0.000 0.458 94 A N -0.989 121.836 122.820 0.008 0.000 2.390 94 A HA 0.453 4.773 4.320 -0.000 0.000 0.232 94 A C 1.114 178.697 177.584 -0.002 0.000 1.233 94 A CA 0.541 52.581 52.037 0.004 0.000 0.907 94 A CB -0.309 18.695 19.000 0.007 0.000 0.967 94 A HN 0.362 nan 8.150 nan 0.000 0.512 95 S N 1.038 116.735 115.700 -0.006 0.000 2.572 95 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 95 S C -0.870 173.721 174.600 -0.016 0.000 1.341 95 S CA -0.963 57.230 58.200 -0.012 0.000 1.043 95 S CB 0.840 64.030 63.200 -0.017 0.000 0.887 95 S HN 0.279 nan 8.310 nan 0.000 0.516 96 P HA -0.026 nan 4.420 nan 0.000 0.215 96 P C -0.108 177.176 177.300 -0.026 0.000 1.157 96 P CA 1.195 64.285 63.100 -0.018 0.000 0.859 96 P CB 0.183 31.874 31.700 -0.015 0.000 0.786 97 K N -1.246 119.134 120.400 -0.033 0.000 2.210 97 K HA 0.345 4.665 4.320 -0.000 0.000 0.236 97 K C -0.388 176.176 176.600 -0.061 0.000 1.016 97 K CA -0.746 55.513 56.287 -0.046 0.000 0.913 97 K CB 1.118 33.590 32.500 -0.047 0.000 1.141 97 K HN -0.133 nan 8.250 nan 0.000 0.462 98 c N 3.799 122.349 118.600 -0.082 0.000 2.379 98 c HA 0.321 4.891 4.570 -0.000 0.000 0.476 98 c C 0.359 174.364 174.090 -0.141 0.000 1.068 98 c CA -0.854 55.408 56.329 -0.110 0.000 1.406 98 c CB -2.268 40.165 42.510 -0.127 0.000 1.496 98 c HN 0.601 nan 8.230 nan 0.000 0.551 99 I N 2.105 122.610 120.570 -0.109 0.000 2.691 99 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 99 I C 0.455 176.487 176.117 -0.142 0.000 1.143 99 I CA 0.420 61.653 61.300 -0.112 0.000 1.364 99 I CB 0.119 38.081 38.000 -0.063 0.000 1.435 99 I HN 0.263 nan 8.210 nan 0.000 0.551 100 M N 6.885 126.334 119.600 -0.252 0.000 2.842 100 M HA 0.137 4.617 4.480 -0.000 0.000 0.314 100 M C 0.248 176.524 176.300 -0.042 0.000 1.646 100 M CA 0.921 56.026 55.300 -0.325 0.000 1.484 100 M CB -1.147 30.891 32.600 -0.937 0.000 1.727 100 M HN 0.628 nan 8.290 nan 0.000 0.468 101 K N 1.286 121.709 120.400 0.039 0.000 2.090 101 K HA 0.375 4.695 4.320 -0.000 0.000 0.250 101 K C 0.082 176.785 176.600 0.172 0.000 1.004 101 K CA -0.647 55.700 56.287 0.101 0.000 0.919 101 K CB 1.615 34.122 32.500 0.013 0.000 1.045 101 K HN 0.456 nan 8.250 nan 0.000 0.471 102 E N 1.269 121.488 120.200 0.031 0.000 2.212 102 E HA 0.256 4.606 4.350 -0.000 0.000 0.270 102 E C -1.304 175.154 176.600 -0.237 0.000 0.956 102 E CA -0.696 55.526 56.400 -0.296 0.000 0.825 102 E CB 1.158 30.609 29.700 -0.416 0.000 1.167 102 E HN 0.316 nan 8.360 nan 0.000 0.400 103 K N 2.495 122.741 120.400 -0.258 0.000 2.553 103 K HA 0.298 4.618 4.320 -0.000 0.000 0.250 103 K C -1.307 175.237 176.600 -0.093 0.000 0.953 103 K CA -0.702 55.443 56.287 -0.237 0.000 0.800 103 K CB 2.073 34.167 32.500 -0.677 0.000 1.243 103 K HN 0.272 nan 8.250 nan 0.000 0.435 104 K N 2.775 123.158 120.400 -0.028 0.000 2.297 104 K HA 0.265 4.585 4.320 -0.000 0.000 0.286 104 K C -0.365 176.249 176.600 0.023 0.000 1.053 104 K CA -0.364 55.925 56.287 0.004 0.000 0.940 104 K CB 0.628 33.133 32.500 0.009 0.000 1.019 104 K HN 0.186 nan 8.250 nan 0.000 0.475 105 K N 3.267 123.683 120.400 0.027 0.000 2.468 105 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 105 K C -2.728 173.890 176.600 0.031 0.000 0.932 105 K CA -2.198 54.097 56.287 0.014 0.000 0.794 105 K CB 2.002 34.501 32.500 -0.001 0.000 1.241 105 K HN 0.409 nan 8.250 nan 0.000 0.428 106 P HA -0.005 nan 4.420 nan 0.000 0.262 106 P C 0.547 177.862 177.300 0.025 0.000 1.199 106 P CA 0.640 63.748 63.100 0.014 0.000 0.763 106 P CB 0.154 31.855 31.700 0.000 0.000 0.790 107 G N 2.521 111.337 108.800 0.027 0.000 2.160 107 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.251 107 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.251 107 G C -0.224 174.700 174.900 0.040 0.000 1.008 107 G CA 0.503 45.620 45.100 0.029 0.000 0.724 107 G HN 0.825 nan 8.290 nan 0.000 0.514 108 E N -1.532 118.703 120.200 0.059 0.000 2.388 108 E HA 0.554 4.904 4.350 -0.000 0.000 0.282 108 E C -0.276 176.393 176.600 0.115 0.000 1.026 108 E CA -0.574 55.873 56.400 0.079 0.000 0.820 108 E CB 0.322 30.078 29.700 0.094 0.000 1.226 108 E HN 0.579 nan 8.360 nan 0.000 0.432 109 T N -0.391 114.241 114.554 0.130 0.000 2.897 109 T HA 0.549 4.899 4.350 -0.000 0.000 0.294 109 T C -0.580 174.261 174.700 0.235 0.000 1.004 109 T CA -0.511 61.697 62.100 0.180 0.000 1.106 109 T CB 0.452 69.503 68.868 0.304 0.000 0.949 109 T HN 0.434 nan 8.240 nan 0.000 0.520 110 F N 2.801 122.743 119.950 -0.014 0.000 2.902 110 F HA 0.538 5.065 4.527 -0.000 0.000 0.368 110 F C -1.745 173.970 175.800 -0.141 0.000 1.202 110 F CA -1.678 56.313 58.000 -0.014 0.000 1.109 110 F CB 0.806 39.785 39.000 -0.035 0.000 1.418 110 F HN 0.635 nan 8.300 nan 0.000 0.527 111 F N 6.412 126.381 119.950 0.032 0.000 2.427 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.346 111 F C 0.008 175.689 175.800 -0.198 0.000 1.120 111 F CA -0.465 57.544 58.000 0.015 0.000 1.033 111 F CB 1.740 40.837 39.000 0.162 0.000 1.126 111 F HN 0.300 nan 8.300 nan 0.000 0.462 112 M N 4.871 124.480 119.600 0.016 0.000 2.550 112 M HA 0.673 5.153 4.480 -0.000 0.000 0.292 112 M C -1.572 174.688 176.300 -0.067 0.000 1.221 112 M CA -0.418 54.836 55.300 -0.077 0.000 0.873 112 M CB 1.930 34.515 32.600 -0.024 0.000 1.727 112 M HN 0.852 nan 8.290 nan 0.000 0.459 113 c N 0.294 118.834 118.600 -0.100 0.000 3.291 113 c HA 1.023 5.593 4.570 -0.000 0.000 0.316 113 c C -0.740 173.291 174.090 -0.099 0.000 1.391 113 c CA -0.486 55.781 56.329 -0.103 0.000 1.394 113 c CB 1.430 43.849 42.510 -0.153 0.000 1.744 113 c HN 1.054 nan 8.230 nan 0.000 0.461 114 S N -0.561 115.091 115.700 -0.080 0.000 2.588 114 S HA 0.950 5.420 4.470 -0.000 0.000 0.269 114 S C -0.585 173.982 174.600 -0.054 0.000 1.157 114 S CA -0.040 58.118 58.200 -0.070 0.000 0.824 114 S CB 0.849 64.025 63.200 -0.040 0.000 1.126 114 S HN 2.588 nan 8.310 nan 0.000 0.464 115 c N -0.365 118.207 118.600 -0.046 0.000 3.284 115 c HA 0.910 5.480 4.570 -0.000 0.000 0.348 115 c C 0.707 174.784 174.090 -0.023 0.000 1.448 115 c CA -0.090 56.219 56.329 -0.034 0.000 1.223 115 c CB 0.769 43.253 42.510 -0.044 0.000 1.588 115 c HN 1.541 nan 8.230 nan 0.000 0.451 116 S N -0.802 114.888 115.700 -0.015 0.000 2.780 116 S HA 0.370 4.840 4.470 -0.000 0.000 0.248 116 S C 0.238 174.837 174.600 -0.003 0.000 1.036 116 S CA 0.560 58.756 58.200 -0.006 0.000 1.061 116 S CB -0.476 62.724 63.200 -0.001 0.000 1.037 116 S HN 1.681 nan 8.310 nan 0.000 0.584 117 S N 1.057 116.752 115.700 -0.008 0.000 2.730 117 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 117 S C -0.753 173.844 174.600 -0.004 0.000 1.153 117 S CA -0.683 57.515 58.200 -0.004 0.000 0.995 117 S CB 0.478 63.673 63.200 -0.008 0.000 1.058 117 S HN 0.180 nan 8.310 nan 0.000 0.552 118 D N 1.141 121.542 120.400 0.002 0.000 2.390 118 D HA 0.157 4.797 4.640 -0.000 0.000 0.249 118 D C 0.193 176.490 176.300 -0.003 0.000 1.144 118 D CA 0.532 54.535 54.000 0.004 0.000 0.880 118 D CB 0.310 41.116 40.800 0.009 0.000 1.182 118 D HN 0.758 nan 8.370 nan 0.000 0.451 119 E N 0.124 120.322 120.200 -0.004 0.000 2.539 119 E HA -0.287 4.063 4.350 -0.000 0.000 0.253 119 E C 1.221 177.808 176.600 -0.022 0.000 1.145 119 E CA 0.262 56.657 56.400 -0.009 0.000 0.738 119 E CB -1.668 28.031 29.700 -0.002 0.000 1.308 119 E HN 0.694 nan 8.360 nan 0.000 0.409 120 c N -0.273 118.309 118.600 -0.030 0.000 2.450 120 c HA -0.065 4.504 4.570 -0.000 0.000 0.279 120 c C 2.031 176.087 174.090 -0.057 0.000 1.335 120 c CA 0.568 56.873 56.329 -0.040 0.000 1.749 120 c CB -0.771 41.715 42.510 -0.040 0.000 1.963 120 c HN 0.602 nan 8.230 nan 0.000 0.501 121 N N 1.215 119.876 118.700 -0.065 0.000 2.515 121 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 121 N C 1.053 176.524 175.510 -0.065 0.000 1.182 121 N CA 1.116 54.116 53.050 -0.083 0.000 0.879 121 N CB -0.868 37.554 38.487 -0.109 0.000 0.984 121 N HN 0.707 nan 8.380 nan 0.000 0.453 122 D N 0.245 120.618 120.400 -0.045 0.000 2.289 122 D HA -0.084 4.556 4.640 -0.000 0.000 0.207 122 D C -0.537 175.746 176.300 -0.028 0.000 0.966 122 D CA 0.328 54.312 54.000 -0.026 0.000 0.868 122 D CB 0.064 40.856 40.800 -0.013 0.000 0.943 122 D HN 0.077 nan 8.370 nan 0.000 0.514 123 N N 1.024 119.698 118.700 -0.044 0.000 2.569 123 N HA 0.175 4.915 4.740 -0.000 0.000 0.254 123 N C -0.253 175.204 175.510 -0.090 0.000 1.004 123 N CA -0.436 52.585 53.050 -0.050 0.000 0.904 123 N CB 0.960 39.424 38.487 -0.039 0.000 1.165 123 N HN 0.121 nan 8.380 nan 0.000 0.513 124 I N 0.462 120.962 120.570 -0.116 0.000 2.754 124 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 124 I C 0.209 176.176 176.117 -0.250 0.000 1.166 124 I CA -0.082 61.071 61.300 -0.245 0.000 1.417 124 I CB 0.524 38.316 38.000 -0.347 0.000 1.382 124 I HN 0.295 nan 8.210 nan 0.000 0.588 125 I N 5.135 125.492 120.570 -0.355 0.000 2.782 125 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 125 I C -0.337 175.602 176.117 -0.296 0.000 1.247 125 I CA -0.248 60.912 61.300 -0.234 0.000 1.062 125 I CB 0.049 37.961 38.000 -0.148 0.000 1.421 125 I HN 0.472 nan 8.210 nan 0.000 0.558 126 F N 0.000 119.792 119.950 -0.263 0.000 2.286 126 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 126 F CA 0.000 57.791 58.000 -0.349 0.000 1.383 126 F CB 0.000 38.689 39.000 -0.518 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574