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_H 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 0.000 177.514 177.584 -0.117 0.000 1.274 21 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 21 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 22 V N 1.518 121.321 119.914 -0.186 0.000 2.888 22 V HA 0.607 4.727 4.120 0.000 0.000 0.309 22 V C -1.109 174.710 176.094 -0.458 0.000 1.114 22 V CA -0.821 61.278 62.300 -0.336 0.000 0.940 22 V CB 2.310 33.861 31.823 -0.453 0.000 1.021 22 V HN 1.042 nan 8.190 nan 0.000 0.426 23 K N 3.879 124.015 120.400 -0.440 0.000 2.213 23 K HA 0.588 4.909 4.320 0.000 0.000 0.270 23 K C -1.498 174.865 176.600 -0.395 0.000 1.002 23 K CA -0.199 55.892 56.287 -0.327 0.000 0.868 23 K CB 1.355 33.766 32.500 -0.149 0.000 1.093 23 K HN 0.416 nan 8.250 nan 0.000 0.454 24 F N 2.817 122.768 119.950 0.002 0.000 2.522 24 F HA 0.387 4.914 4.527 0.000 0.000 0.324 24 F C -1.458 174.345 175.800 0.005 0.000 1.077 24 F CA -2.147 55.855 58.000 0.004 0.000 0.944 24 F CB 1.750 40.752 39.000 0.004 0.000 1.175 24 F HN 0.457 nan 8.300 nan 0.000 0.468 25 P HA 0.036 nan 4.420 nan 0.000 0.271 25 P C -1.599 175.762 177.300 0.102 0.000 1.233 25 P CA -0.374 62.801 63.100 0.125 0.000 0.789 25 P CB 0.724 32.488 31.700 0.106 0.000 0.951 26 Q N 0.226 120.068 119.800 0.070 0.000 2.351 26 Q HA 0.522 4.862 4.340 0.000 0.000 0.273 26 Q C -0.738 175.291 176.000 0.047 0.000 1.077 26 Q CA -1.105 54.730 55.803 0.052 0.000 0.843 26 Q CB 1.141 29.901 28.738 0.037 0.000 1.367 26 Q HN 0.309 nan 8.270 nan 0.000 0.449 27 L N 0.918 122.163 121.223 0.037 0.000 2.426 27 L HA 0.396 4.736 4.340 0.000 0.000 0.271 27 L C -0.497 176.393 176.870 0.034 0.000 1.169 27 L CA -0.527 54.336 54.840 0.039 0.000 0.836 27 L CB 0.693 42.768 42.059 0.027 0.000 1.112 27 L HN 0.699 nan 8.230 nan 0.000 0.465 28 c N 1.759 120.391 118.600 0.054 0.000 2.985 28 c HA 0.333 4.903 4.570 0.000 0.000 0.314 28 c C -0.184 173.936 174.090 0.051 0.000 1.215 28 c CA -1.446 54.898 56.329 0.024 0.000 1.414 28 c CB 2.303 44.806 42.510 -0.012 0.000 1.842 28 c HN 0.658 nan 8.230 nan 0.000 0.477 29 K N 1.242 121.646 120.400 0.006 0.000 2.448 29 K HA 0.227 4.547 4.320 0.000 0.000 0.278 29 K C -0.956 175.661 176.600 0.028 0.000 1.009 29 K CA 0.371 56.675 56.287 0.028 0.000 0.995 29 K CB 0.307 32.803 32.500 -0.007 0.000 0.917 29 K HN 0.617 nan 8.250 nan 0.000 0.481 30 F N 2.353 122.303 119.950 0.001 0.000 2.708 30 F HA 0.167 4.694 4.527 0.000 0.000 0.344 30 F C -0.002 175.805 175.800 0.011 0.000 1.447 30 F CA -0.899 57.104 58.000 0.005 0.000 1.140 30 F CB 0.217 39.222 39.000 0.008 0.000 1.657 30 F HN 0.453 nan 8.300 nan 0.000 0.598 31 c N 0.285 119.010 118.600 0.208 0.000 3.038 31 c HA 0.231 4.801 4.570 0.000 0.000 0.279 31 c C 0.422 174.596 174.090 0.139 0.000 1.276 31 c CA -0.216 56.207 56.329 0.155 0.000 1.697 31 c CB -1.292 41.271 42.510 0.088 0.000 2.032 31 c HN 0.736 nan 8.230 nan 0.000 0.636 32 D N 0.211 120.690 120.400 0.132 0.000 3.605 32 D HA -0.182 4.458 4.640 0.000 0.000 0.258 32 D C -0.247 176.075 176.300 0.037 0.000 1.916 32 D CA 0.917 54.974 54.000 0.096 0.000 1.155 32 D CB -0.714 40.181 40.800 0.158 0.000 0.854 32 D HN 0.147 nan 8.370 nan 0.000 1.047 33 V N 2.226 122.159 119.914 0.032 0.000 2.425 33 V HA 0.169 4.289 4.120 0.000 0.000 0.276 33 V C 1.024 177.115 176.094 -0.004 0.000 1.017 33 V CA 0.611 62.905 62.300 -0.010 0.000 1.062 33 V CB 0.038 31.855 31.823 -0.011 0.000 0.997 33 V HN 0.247 nan 8.190 nan 0.000 0.476 34 R N 2.843 123.329 120.500 -0.023 0.000 2.912 34 R HA 0.518 4.858 4.340 0.000 0.000 0.262 34 R C -0.675 175.616 176.300 -0.014 0.000 1.057 34 R CA -0.969 55.144 56.100 0.022 0.000 0.981 34 R CB 1.590 31.922 30.300 0.054 0.000 1.201 34 R HN 0.463 nan 8.270 nan 0.000 0.484 35 F N 0.258 120.186 119.950 -0.038 0.000 2.444 35 F HA 0.217 4.744 4.527 0.000 0.000 0.331 35 F C 0.929 176.696 175.800 -0.054 0.000 1.167 35 F CA 1.280 59.248 58.000 -0.053 0.000 1.262 35 F CB 0.994 39.973 39.000 -0.034 0.000 1.196 35 F HN 0.311 nan 8.300 nan 0.000 0.583 36 S N -0.114 115.684 115.700 0.165 0.000 2.588 36 S HA 0.528 4.998 4.470 0.000 0.000 0.269 36 S C -0.315 174.362 174.600 0.129 0.000 1.157 36 S CA -0.037 58.220 58.200 0.096 0.000 0.824 36 S CB 1.387 64.567 63.200 -0.033 0.000 1.126 36 S HN 0.761 nan 8.310 nan 0.000 0.464 37 T N -0.998 113.642 114.554 0.143 0.000 3.475 37 T HA 0.210 4.560 4.350 0.000 0.000 0.310 37 T C 0.329 175.135 174.700 0.176 0.000 0.963 37 T CA -0.135 62.053 62.100 0.147 0.000 0.985 37 T CB -0.920 68.014 68.868 0.110 0.000 1.198 37 T HN 0.649 nan 8.240 nan 0.000 0.508 38 c N 3.525 122.285 118.600 0.266 0.000 2.573 38 c HA 0.486 5.056 4.570 0.000 0.000 0.369 38 c C -0.056 174.205 174.090 0.284 0.000 1.205 38 c CA -0.455 56.033 56.329 0.266 0.000 1.535 38 c CB -1.925 40.796 42.510 0.351 0.000 2.159 38 c HN 0.629 nan 8.230 nan 0.000 0.558 39 D N 4.090 124.539 120.400 0.083 0.000 2.619 39 D HA 0.208 4.848 4.640 0.000 0.000 0.241 39 D C 0.188 176.367 176.300 -0.201 0.000 1.087 39 D CA -0.296 53.707 54.000 0.006 0.000 0.851 39 D CB 0.859 41.725 40.800 0.109 0.000 1.474 39 D HN 0.707 nan 8.370 nan 0.000 0.478 40 N N 1.675 120.157 118.700 -0.363 0.000 2.696 40 N HA -0.255 4.485 4.740 0.000 0.000 0.254 40 N C -0.693 174.623 175.510 -0.324 0.000 0.988 40 N CA 0.884 53.714 53.050 -0.366 0.000 0.775 40 N CB -0.409 37.963 38.487 -0.192 0.000 0.933 40 N HN 0.446 nan 8.380 nan 0.000 0.539 41 Q N -0.504 119.044 119.800 -0.420 0.000 2.345 41 Q HA 0.282 4.622 4.340 0.000 0.000 0.268 41 Q C 0.764 176.586 176.000 -0.297 0.000 1.054 41 Q CA -0.992 54.649 55.803 -0.271 0.000 0.835 41 Q CB 1.520 30.162 28.738 -0.160 0.000 1.339 41 Q HN 0.155 nan 8.270 nan 0.000 0.447 42 K N 0.368 120.680 120.400 -0.146 0.000 1.988 42 K HA -0.147 4.173 4.320 0.000 0.000 0.221 42 K C 0.956 177.590 176.600 0.057 0.000 1.053 42 K CA 1.639 57.892 56.287 -0.057 0.000 0.959 42 K CB -0.243 32.239 32.500 -0.030 0.000 0.728 42 K HN 0.617 nan 8.250 nan 0.000 0.447 43 S N -0.818 114.905 115.700 0.037 0.000 2.632 43 S HA 0.629 5.099 4.470 0.000 0.000 0.289 43 S C -0.563 174.070 174.600 0.054 0.000 1.115 43 S CA -1.156 57.088 58.200 0.074 0.000 0.889 43 S CB 2.121 65.337 63.200 0.026 0.000 1.116 43 S HN 0.315 nan 8.310 nan 0.000 0.486 44 c N 1.234 119.877 118.600 0.072 0.000 3.323 44 c HA 0.729 5.299 4.570 0.000 0.000 0.324 44 c C -1.175 172.948 174.090 0.055 0.000 1.428 44 c CA -0.856 55.514 56.329 0.069 0.000 1.368 44 c CB 1.917 44.498 42.510 0.118 0.000 1.731 44 c HN 0.903 nan 8.230 nan 0.000 0.455 45 M N 1.890 121.524 119.600 0.057 0.000 2.243 45 M HA 0.250 4.730 4.480 0.000 0.000 0.324 45 M C 1.142 177.475 176.300 0.055 0.000 1.031 45 M CA -0.075 55.250 55.300 0.042 0.000 0.949 45 M CB 1.502 34.121 32.600 0.031 0.000 1.615 45 M HN 0.931 nan 8.290 nan 0.000 0.430 46 S N 2.336 118.062 115.700 0.044 0.000 2.440 46 S HA -0.176 4.294 4.470 0.000 0.000 0.238 46 S C 0.921 175.546 174.600 0.043 0.000 1.010 46 S CA 1.079 59.306 58.200 0.045 0.000 0.972 46 S CB -0.765 62.449 63.200 0.023 0.000 0.774 46 S HN 0.841 nan 8.310 nan 0.000 0.501 47 N N 1.159 119.880 118.700 0.036 0.000 2.704 47 N HA -0.235 4.505 4.740 0.000 0.000 0.259 47 N C -0.073 175.458 175.510 0.035 0.000 0.957 47 N CA 0.985 54.055 53.050 0.033 0.000 0.804 47 N CB -2.827 35.681 38.487 0.035 0.000 0.917 47 N HN 0.846 nan 8.380 nan 0.000 0.545 48 c N -1.645 116.977 118.600 0.036 0.000 2.303 48 c HA 0.681 5.251 4.570 0.000 0.000 0.326 48 c C 2.037 176.151 174.090 0.039 0.000 1.285 48 c CA -0.207 56.146 56.329 0.040 0.000 1.675 48 c CB 0.806 43.344 42.510 0.047 0.000 2.289 48 c HN 0.408 nan 8.230 nan 0.000 0.512 49 S N 3.543 119.264 115.700 0.035 0.000 2.402 49 S HA -0.140 4.330 4.470 0.000 0.000 0.233 49 S C 0.606 175.228 174.600 0.036 0.000 1.030 49 S CA 0.928 59.147 58.200 0.030 0.000 1.003 49 S CB -0.713 62.502 63.200 0.025 0.000 0.813 49 S HN 0.835 nan 8.310 nan 0.000 0.477 50 I N 2.909 123.508 120.570 0.048 0.000 2.347 50 I HA 0.135 4.305 4.170 0.000 0.000 0.294 50 I C -0.400 175.763 176.117 0.077 0.000 1.090 50 I CA 0.071 61.407 61.300 0.060 0.000 1.314 50 I CB 0.293 38.338 38.000 0.075 0.000 1.423 50 I HN 0.064 nan 8.210 nan 0.000 0.503 51 T N 4.933 119.523 114.554 0.060 0.000 2.772 51 T HA 0.376 4.726 4.350 0.000 0.000 0.288 51 T C 0.045 174.787 174.700 0.069 0.000 0.994 51 T CA -0.645 61.494 62.100 0.065 0.000 0.951 51 T CB 1.180 70.071 68.868 0.040 0.000 0.933 51 T HN 0.694 nan 8.240 nan 0.000 0.447 52 S N 2.907 118.672 115.700 0.109 0.000 2.600 52 S HA 0.714 5.184 4.470 0.000 0.000 0.300 52 S C -0.389 174.269 174.600 0.096 0.000 1.087 52 S CA -1.027 57.230 58.200 0.095 0.000 0.965 52 S CB 0.879 64.144 63.200 0.109 0.000 1.089 52 S HN 0.592 nan 8.310 nan 0.000 0.496 53 I N 2.103 122.707 120.570 0.057 0.000 2.322 53 I HA 0.196 4.366 4.170 0.000 0.000 0.292 53 I C 0.123 176.286 176.117 0.077 0.000 1.060 53 I CA -0.645 60.688 61.300 0.054 0.000 1.309 53 I CB 0.141 38.152 38.000 0.019 0.000 1.415 53 I HN 0.644 nan 8.210 nan 0.000 0.492 54 c N 5.723 124.391 118.600 0.113 0.000 2.563 54 c HA -0.056 4.514 4.570 0.000 0.000 0.411 54 c C 1.997 176.142 174.090 0.092 0.000 1.386 54 c CA -0.139 56.274 56.329 0.140 0.000 1.703 54 c CB -0.636 41.949 42.510 0.125 0.000 2.596 54 c HN 0.824 nan 8.230 nan 0.000 0.605 55 E N 0.962 121.214 120.200 0.086 0.000 2.051 55 E HA -0.132 4.218 4.350 0.000 0.000 0.192 55 E C 0.313 176.949 176.600 0.061 0.000 0.991 55 E CA 1.098 57.531 56.400 0.056 0.000 0.799 55 E CB 0.118 29.843 29.700 0.041 0.000 0.748 55 E HN 0.666 nan 8.360 nan 0.000 0.449 56 K N 1.187 121.627 120.400 0.066 0.000 2.183 56 K HA 0.128 4.448 4.320 0.000 0.000 0.274 56 K C -1.962 174.667 176.600 0.049 0.000 1.009 56 K CA -1.721 54.596 56.287 0.051 0.000 0.888 56 K CB 1.479 34.003 32.500 0.040 0.000 1.078 56 K HN -0.122 nan 8.250 nan 0.000 0.459 57 P HA -0.232 nan 4.420 nan 0.000 0.215 57 P C 0.558 177.869 177.300 0.018 0.000 1.153 57 P CA 1.434 64.559 63.100 0.042 0.000 0.853 57 P CB 0.302 32.017 31.700 0.025 0.000 0.788 58 Q N 0.216 120.018 119.800 0.003 0.000 2.291 58 Q HA -0.049 4.291 4.340 0.000 0.000 0.205 58 Q C 0.797 176.779 176.000 -0.029 0.000 0.970 58 Q CA 0.749 56.542 55.803 -0.016 0.000 0.876 58 Q CB -0.547 28.176 28.738 -0.024 0.000 0.935 58 Q HN 0.545 nan 8.270 nan 0.000 0.455 59 E N 0.963 121.153 120.200 -0.017 0.000 2.398 59 E HA 0.188 4.538 4.350 0.000 0.000 0.263 59 E C 0.084 176.670 176.600 -0.024 0.000 1.046 59 E CA -0.140 56.242 56.400 -0.030 0.000 0.908 59 E CB 1.079 30.790 29.700 0.018 0.000 0.963 59 E HN 0.031 nan 8.360 nan 0.000 0.431 60 V N -0.746 119.140 119.914 -0.047 0.000 3.182 60 V HA 0.499 4.619 4.120 0.000 0.000 0.311 60 V C -0.220 175.835 176.094 -0.064 0.000 1.221 60 V CA -1.067 61.208 62.300 -0.041 0.000 1.060 60 V CB 1.475 33.273 31.823 -0.041 0.000 1.164 60 V HN 0.754 nan 8.190 nan 0.000 0.466 61 c N 0.743 119.300 118.600 -0.071 0.000 2.466 61 c HA 0.835 5.405 4.570 0.000 0.000 0.379 61 c C 0.154 174.158 174.090 -0.143 0.000 1.251 61 c CA -0.133 56.129 56.329 -0.112 0.000 2.263 61 c CB 0.263 42.723 42.510 -0.084 0.000 2.511 61 c HN 0.755 nan 8.230 nan 0.000 0.573 62 V N 1.707 121.490 119.914 -0.217 0.000 2.971 62 V HA 0.845 4.965 4.120 0.000 0.000 0.309 62 V C -0.374 175.583 176.094 -0.228 0.000 1.130 62 V CA -0.422 61.732 62.300 -0.243 0.000 0.964 62 V CB 1.903 33.474 31.823 -0.420 0.000 1.029 62 V HN 1.091 nan 8.190 nan 0.000 0.427 63 A N 3.226 125.946 122.820 -0.166 0.000 2.402 63 A HA 0.841 5.161 4.320 0.000 0.000 0.291 63 A C -1.300 176.224 177.584 -0.100 0.000 1.051 63 A CA -0.446 51.514 52.037 -0.128 0.000 0.716 63 A CB 1.680 20.620 19.000 -0.101 0.000 1.223 63 A HN 0.677 nan 8.150 nan 0.000 0.425 64 V N 1.697 121.550 119.914 -0.101 0.000 2.547 64 V HA 0.590 4.710 4.120 0.000 0.000 0.299 64 V C -0.773 175.296 176.094 -0.041 0.000 1.040 64 V CA -0.340 61.882 62.300 -0.130 0.000 0.913 64 V CB 1.733 33.423 31.823 -0.221 0.000 0.992 64 V HN 0.923 nan 8.190 nan 0.000 0.449 65 W N 5.426 126.600 121.300 -0.210 0.000 2.683 65 W HA 0.725 5.385 4.660 0.000 0.000 0.329 65 W C -0.280 176.183 176.519 -0.094 0.000 1.037 65 W CA -0.514 56.780 57.345 -0.084 0.000 1.232 65 W CB 1.372 30.860 29.460 0.048 0.000 1.390 65 W HN 0.427 nan 8.180 nan 0.000 0.465 66 R N 4.121 124.326 120.500 -0.493 0.000 2.673 66 R HA 0.422 4.762 4.340 0.000 0.000 0.281 66 R C -1.277 174.653 176.300 -0.617 0.000 0.991 66 R CA -1.253 54.644 56.100 -0.338 0.000 0.896 66 R CB 2.522 32.692 30.300 -0.217 0.000 1.201 66 R HN 0.347 nan 8.270 nan 0.000 0.457 67 K N 2.896 123.141 120.400 -0.257 0.000 2.865 67 K HA 0.079 4.399 4.320 0.000 0.000 0.215 67 K C 0.135 176.727 176.600 -0.014 0.000 1.120 67 K CA -0.356 55.810 56.287 -0.202 0.000 1.037 67 K CB 0.435 32.874 32.500 -0.101 0.000 1.233 67 K HN 0.723 nan 8.250 nan 0.000 0.577 68 N N 2.383 121.061 118.700 -0.038 0.000 2.004 68 N HA -0.194 4.546 4.740 0.000 0.000 0.196 68 N C 0.114 175.640 175.510 0.028 0.000 1.064 68 N CA 2.002 55.060 53.050 0.014 0.000 0.855 68 N CB -0.038 38.446 38.487 -0.004 0.000 1.056 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 D N -1.494 118.913 120.400 0.011 0.000 2.690 69 D HA 0.010 4.650 4.640 0.000 0.000 0.235 69 D C -0.015 176.300 176.300 0.025 0.000 1.327 69 D CA 0.315 54.330 54.000 0.025 0.000 1.264 69 D CB 0.006 40.821 40.800 0.024 0.000 1.574 69 D HN 0.562 nan 8.370 nan 0.000 0.421 70 E N 0.744 120.956 120.200 0.020 0.000 2.869 70 E HA 0.332 4.682 4.350 0.000 0.000 0.207 70 E C -0.497 176.134 176.600 0.052 0.000 0.986 70 E CA -0.535 55.887 56.400 0.037 0.000 1.131 70 E CB -0.287 29.437 29.700 0.040 0.000 1.098 70 E HN 0.304 nan 8.360 nan 0.000 0.459 71 N N -0.307 118.402 118.700 0.015 0.000 3.465 71 N HA 0.345 5.085 4.740 0.000 0.000 0.244 71 N C -1.549 173.873 175.510 -0.147 0.000 1.454 71 N CA -0.826 52.228 53.050 0.007 0.000 0.865 71 N CB 0.552 39.045 38.487 0.010 0.000 1.439 71 N HN 0.052 nan 8.380 nan 0.000 0.480 72 I N -0.087 120.324 120.570 -0.265 0.000 2.569 72 I HA 0.535 4.705 4.170 0.000 0.000 0.290 72 I C -0.306 175.448 176.117 -0.604 0.000 1.088 72 I CA -0.759 60.278 61.300 -0.438 0.000 1.047 72 I CB 2.178 39.991 38.000 -0.312 0.000 1.237 72 I HN 0.836 nan 8.210 nan 0.000 0.421 73 T N 3.450 117.618 114.554 -0.644 0.000 2.937 73 T HA 0.826 5.176 4.350 0.000 0.000 0.283 73 T C -0.909 173.497 174.700 -0.490 0.000 1.012 73 T CA -0.746 61.038 62.100 -0.527 0.000 0.997 73 T CB 2.157 70.783 68.868 -0.403 0.000 1.136 73 T HN 0.415 nan 8.240 nan 0.000 0.551 74 L N 0.971 122.021 121.223 -0.287 0.000 2.752 74 L HA 0.445 4.785 4.340 0.000 0.000 0.257 74 L C -0.742 176.070 176.870 -0.096 0.000 0.968 74 L CA -0.287 54.445 54.840 -0.180 0.000 0.953 74 L CB 1.468 43.473 42.059 -0.091 0.000 1.286 74 L HN 0.997 nan 8.230 nan 0.000 0.443 75 E N 2.344 122.485 120.200 -0.098 0.000 2.266 75 E HA 0.733 5.083 4.350 0.000 0.000 0.277 75 E C -0.977 175.571 176.600 -0.088 0.000 1.018 75 E CA -0.228 56.127 56.400 -0.074 0.000 0.840 75 E CB 1.166 30.820 29.700 -0.076 0.000 1.082 75 E HN 0.606 nan 8.360 nan 0.000 0.395 76 T N 1.197 115.691 114.554 -0.100 0.000 3.050 76 T HA 0.537 4.887 4.350 0.000 0.000 0.310 76 T C -0.462 174.038 174.700 -0.334 0.000 0.978 76 T CA -0.639 61.362 62.100 -0.164 0.000 1.013 76 T CB 0.598 69.413 68.868 -0.088 0.000 1.000 76 T HN 0.387 nan 8.240 nan 0.000 0.447 77 V N -0.768 118.826 119.914 -0.534 0.000 3.181 77 V HA 0.859 4.979 4.120 0.000 0.000 0.307 77 V C -0.182 175.387 176.094 -0.874 0.000 1.310 77 V CA -1.152 60.470 62.300 -1.131 0.000 1.067 77 V CB 1.180 32.516 31.823 -0.811 0.000 1.081 77 V HN 1.040 nan 8.190 nan 0.000 0.453 78 c N 0.902 118.932 118.600 -0.951 0.000 2.325 78 c HA 0.958 5.528 4.570 0.000 0.000 0.370 78 c C -0.175 173.843 174.090 -0.120 0.000 1.217 78 c CA 0.400 56.566 56.329 -0.272 0.000 2.254 78 c CB 0.336 42.898 42.510 0.087 0.000 2.282 78 c HN 1.304 nan 8.230 nan 0.000 0.564 79 H N -0.169 118.800 119.070 -0.169 0.000 3.136 79 H HA 0.211 4.767 4.556 0.000 0.000 0.313 79 H C -1.421 173.877 175.328 -0.049 0.000 1.103 79 H CA -0.269 55.700 56.048 -0.132 0.000 1.437 79 H CB 0.650 30.169 29.762 -0.405 0.000 2.063 79 H HN 0.639 nan 8.280 nan 0.000 0.495 80 D N 6.064 126.090 120.400 -0.622 0.000 2.358 80 D HA 0.084 4.724 4.640 0.000 0.000 0.258 80 D C -1.406 174.510 176.300 -0.640 0.000 1.223 80 D CA -1.873 51.845 54.000 -0.471 0.000 0.886 80 D CB 1.487 42.136 40.800 -0.250 0.000 1.120 80 D HN 0.414 nan 8.370 nan 0.000 0.482 81 P HA -0.189 nan 4.420 nan 0.000 0.218 81 P C 0.999 178.283 177.300 -0.026 0.000 1.146 81 P CA 1.089 64.135 63.100 -0.090 0.000 0.813 81 P CB 0.474 32.153 31.700 -0.035 0.000 0.778 82 K N -0.501 119.863 120.400 -0.061 0.000 2.032 82 K HA -0.077 4.243 4.320 0.000 0.000 0.209 82 K C 1.333 177.967 176.600 0.057 0.000 1.048 82 K CA 0.701 56.987 56.287 -0.002 0.000 0.927 82 K CB -0.563 31.928 32.500 -0.014 0.000 0.712 82 K HN 0.174 nan 8.250 nan 0.000 0.441 83 L N 1.471 122.738 121.223 0.074 0.000 2.473 83 L HA 0.054 4.394 4.340 0.000 0.000 0.268 83 L C -2.077 175.001 176.870 0.346 0.000 1.215 83 L CA -1.549 53.424 54.840 0.221 0.000 0.823 83 L CB 0.187 42.459 42.059 0.356 0.000 1.099 83 L HN -0.026 nan 8.230 nan 0.000 0.483 84 P HA 0.099 nan 4.420 nan 0.000 0.205 84 P C -0.920 176.505 177.300 0.209 0.000 1.858 84 P CA -0.479 62.743 63.100 0.203 0.000 0.998 84 P CB -0.302 31.446 31.700 0.080 0.000 1.875 85 Y N 2.174 122.543 120.300 0.114 0.000 2.863 85 Y HA -0.158 4.392 4.550 0.000 0.000 0.359 85 Y C 0.726 176.732 175.900 0.175 0.000 1.312 85 Y CA 1.209 59.237 58.100 -0.119 0.000 1.650 85 Y CB -0.778 37.310 38.460 -0.620 0.000 1.201 85 Y HN 0.426 nan 8.280 nan 0.000 0.531 86 H N 3.331 122.269 119.070 -0.221 0.000 2.765 86 H HA -0.209 4.347 4.556 0.000 0.000 0.332 86 H C 0.452 175.760 175.328 -0.034 0.000 1.180 86 H CA 0.723 56.745 56.048 -0.043 0.000 1.142 86 H CB -1.532 28.373 29.762 0.239 0.000 1.576 86 H HN 0.751 nan 8.280 nan 0.000 0.420 87 D N -0.680 119.635 120.400 -0.141 0.000 2.713 87 D HA -0.227 4.413 4.640 0.000 0.000 0.231 87 D C -0.929 174.966 176.300 -0.676 0.000 1.173 87 D CA 1.571 55.339 54.000 -0.387 0.000 0.628 87 D CB -0.919 39.555 40.800 -0.544 0.000 1.033 87 D HN 0.393 nan 8.370 nan 0.000 0.419 88 F N 0.170 120.148 119.950 0.047 0.000 3.287 88 F HA 0.249 4.776 4.527 -0.000 0.000 0.379 88 F C 0.029 175.898 175.800 0.114 0.000 1.268 88 F CA -1.014 57.026 58.000 0.068 0.000 1.220 88 F CB 0.807 39.864 39.000 0.094 0.000 1.687 88 F HN -0.209 nan 8.300 nan 0.000 0.648 89 I N 4.231 124.945 120.570 0.240 0.000 2.742 89 I HA -0.047 4.123 4.170 0.000 0.000 0.287 89 I C 0.654 176.890 176.117 0.199 0.000 1.186 89 I CA 0.258 61.678 61.300 0.198 0.000 1.417 89 I CB 0.294 38.371 38.000 0.128 0.000 1.377 89 I HN 0.454 nan 8.210 nan 0.000 0.556 90 L N 8.153 129.497 121.223 0.201 0.000 2.791 90 L HA -0.119 4.221 4.340 0.000 0.000 0.276 90 L C 1.348 178.276 176.870 0.095 0.000 1.136 90 L CA -0.032 54.897 54.840 0.148 0.000 1.008 90 L CB -0.175 41.969 42.059 0.143 0.000 1.348 90 L HN 0.586 nan 8.230 nan 0.000 0.476 91 E N 1.651 121.899 120.200 0.081 0.000 2.016 91 E HA -0.151 4.199 4.350 0.000 0.000 0.190 91 E C 0.750 177.371 176.600 0.034 0.000 0.985 91 E CA 1.252 57.685 56.400 0.055 0.000 0.802 91 E CB -0.044 29.684 29.700 0.047 0.000 0.762 91 E HN 0.682 nan 8.360 nan 0.000 0.448 92 D N 0.420 120.833 120.400 0.023 0.000 3.072 92 D HA 0.222 4.862 4.640 0.000 0.000 0.250 92 D C 0.517 176.820 176.300 0.005 0.000 1.304 92 D CA 0.081 54.086 54.000 0.009 0.000 0.861 92 D CB 0.630 41.428 40.800 -0.002 0.000 1.062 92 D HN 0.161 nan 8.370 nan 0.000 0.481 93 A N 0.395 123.223 122.820 0.013 0.000 2.121 93 A HA 0.154 4.474 4.320 0.000 0.000 0.218 93 A C 2.082 179.664 177.584 -0.004 0.000 1.154 93 A CA 1.114 53.155 52.037 0.006 0.000 0.679 93 A CB -0.010 18.998 19.000 0.014 0.000 0.795 93 A HN 0.455 nan 8.150 nan 0.000 0.458 94 A N -0.985 121.834 122.820 -0.002 0.000 2.348 94 A HA 0.444 4.764 4.320 0.000 0.000 0.224 94 A C 1.156 178.736 177.584 -0.006 0.000 1.227 94 A CA 0.553 52.587 52.037 -0.004 0.000 0.885 94 A CB -0.335 18.663 19.000 -0.002 0.000 0.933 94 A HN 0.362 nan 8.150 nan 0.000 0.506 95 S N 0.976 116.671 115.700 -0.008 0.000 2.572 95 S HA 0.242 4.712 4.470 0.000 0.000 0.279 95 S C -0.848 173.743 174.600 -0.014 0.000 1.341 95 S CA -0.961 57.232 58.200 -0.011 0.000 1.043 95 S CB 0.824 64.015 63.200 -0.014 0.000 0.887 95 S HN 0.284 nan 8.310 nan 0.000 0.516 96 P HA -0.035 nan 4.420 nan 0.000 0.214 96 P C -0.114 177.173 177.300 -0.020 0.000 1.162 96 P CA 1.221 64.312 63.100 -0.014 0.000 0.874 96 P CB 0.164 31.857 31.700 -0.011 0.000 0.784 97 K N -1.244 119.141 120.400 -0.025 0.000 2.210 97 K HA 0.336 4.656 4.320 0.000 0.000 0.236 97 K C -0.322 176.250 176.600 -0.046 0.000 1.016 97 K CA -0.736 55.531 56.287 -0.034 0.000 0.913 97 K CB 0.908 33.388 32.500 -0.033 0.000 1.141 97 K HN -0.109 nan 8.250 nan 0.000 0.462 98 c N 3.746 122.309 118.600 -0.062 0.000 2.225 98 c HA 0.319 4.889 4.570 0.000 0.000 0.437 98 c C 0.338 174.364 174.090 -0.106 0.000 1.039 98 c CA -0.870 55.409 56.329 -0.084 0.000 1.406 98 c CB -2.262 40.189 42.510 -0.098 0.000 1.548 98 c HN 0.597 nan 8.230 nan 0.000 0.515 99 I N 2.412 122.934 120.570 -0.080 0.000 2.574 99 I HA 0.182 4.352 4.170 0.000 0.000 0.291 99 I C 0.477 176.533 176.117 -0.102 0.000 1.131 99 I CA 0.449 61.702 61.300 -0.078 0.000 1.352 99 I CB 0.167 38.142 38.000 -0.042 0.000 1.431 99 I HN 0.283 nan 8.210 nan 0.000 0.543 100 M N 6.954 126.448 119.600 -0.178 0.000 2.922 100 M HA 0.151 4.631 4.480 0.000 0.000 0.294 100 M C 0.229 176.537 176.300 0.014 0.000 1.556 100 M CA 0.866 56.030 55.300 -0.227 0.000 1.568 100 M CB -1.094 31.055 32.600 -0.751 0.000 1.462 100 M HN 0.635 nan 8.290 nan 0.000 0.489 101 K N 1.275 121.683 120.400 0.012 0.000 2.098 101 K HA 0.348 4.668 4.320 0.000 0.000 0.257 101 K C 0.114 176.678 176.600 -0.061 0.000 0.999 101 K CA -0.595 55.695 56.287 0.006 0.000 0.924 101 K CB 1.554 34.029 32.500 -0.041 0.000 1.028 101 K HN 0.459 nan 8.250 nan 0.000 0.466 102 E N 1.307 121.377 120.200 -0.216 0.000 2.222 102 E HA 0.262 4.612 4.350 0.000 0.000 0.267 102 E C -1.313 175.090 176.600 -0.329 0.000 0.963 102 E CA -0.751 55.330 56.400 -0.532 0.000 0.837 102 E CB 1.131 30.409 29.700 -0.704 0.000 1.183 102 E HN 0.330 nan 8.360 nan 0.000 0.403 103 K N 2.346 122.573 120.400 -0.289 0.000 2.513 103 K HA 0.305 4.625 4.320 0.000 0.000 0.251 103 K C -1.320 175.237 176.600 -0.072 0.000 0.939 103 K CA -0.741 55.394 56.287 -0.253 0.000 0.793 103 K CB 2.072 34.133 32.500 -0.731 0.000 1.241 103 K HN 0.297 nan 8.250 nan 0.000 0.431 104 K N 2.762 123.155 120.400 -0.012 0.000 2.297 104 K HA 0.265 4.585 4.320 0.000 0.000 0.286 104 K C -0.368 176.259 176.600 0.045 0.000 1.053 104 K CA -0.370 55.932 56.287 0.026 0.000 0.940 104 K CB 0.627 33.139 32.500 0.021 0.000 1.019 104 K HN 0.187 nan 8.250 nan 0.000 0.475 105 K N 3.197 123.630 120.400 0.055 0.000 2.464 105 K HA 0.335 4.655 4.320 0.000 0.000 0.253 105 K C -2.722 173.907 176.600 0.048 0.000 0.933 105 K CA -2.195 54.112 56.287 0.033 0.000 0.801 105 K CB 1.995 34.510 32.500 0.024 0.000 1.271 105 K HN 0.409 nan 8.250 nan 0.000 0.430 106 P HA 0.009 nan 4.420 nan 0.000 0.262 106 P C 0.521 177.843 177.300 0.037 0.000 1.199 106 P CA 0.587 63.700 63.100 0.022 0.000 0.763 106 P CB 0.149 31.850 31.700 0.002 0.000 0.790 107 G N 2.552 111.378 108.800 0.043 0.000 2.160 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 107 G C -0.239 174.700 174.900 0.066 0.000 1.008 107 G CA 0.478 45.606 45.100 0.047 0.000 0.724 107 G HN 0.826 nan 8.290 nan 0.000 0.514 108 E N -1.590 118.666 120.200 0.094 0.000 2.388 108 E HA 0.542 4.892 4.350 0.000 0.000 0.282 108 E C -0.275 176.436 176.600 0.186 0.000 1.026 108 E CA -0.581 55.898 56.400 0.131 0.000 0.820 108 E CB 0.252 30.038 29.700 0.142 0.000 1.226 108 E HN 0.597 nan 8.360 nan 0.000 0.432 109 T N -0.354 114.337 114.554 0.229 0.000 2.910 109 T HA 0.554 4.904 4.350 0.000 0.000 0.293 109 T C -0.576 174.362 174.700 0.396 0.000 1.015 109 T CA -0.499 61.789 62.100 0.314 0.000 1.094 109 T CB 0.460 69.595 68.868 0.445 0.000 0.968 109 T HN 0.430 nan 8.240 nan 0.000 0.521 110 F N 2.798 122.843 119.950 0.159 0.000 2.828 110 F HA 0.550 5.077 4.527 -0.000 0.000 0.355 110 F C -1.845 173.948 175.800 -0.011 0.000 1.200 110 F CA -1.699 56.382 58.000 0.135 0.000 1.062 110 F CB 0.885 39.926 39.000 0.069 0.000 1.351 110 F HN 0.608 nan 8.300 nan 0.000 0.504 111 F N 6.506 126.483 119.950 0.045 0.000 2.427 111 F HA 0.623 5.150 4.527 -0.000 0.000 0.346 111 F C -0.017 175.693 175.800 -0.149 0.000 1.120 111 F CA -0.425 57.592 58.000 0.029 0.000 1.033 111 F CB 1.786 40.862 39.000 0.128 0.000 1.126 111 F HN 0.317 nan 8.300 nan 0.000 0.462 112 M N 4.637 124.252 119.600 0.025 0.000 2.572 112 M HA 0.728 5.208 4.480 0.000 0.000 0.299 112 M C -1.546 174.733 176.300 -0.035 0.000 1.205 112 M CA -0.435 54.852 55.300 -0.021 0.000 0.876 112 M CB 1.993 34.637 32.600 0.074 0.000 1.728 112 M HN 0.851 nan 8.290 nan 0.000 0.458 113 c N 0.202 118.770 118.600 -0.054 0.000 3.311 113 c HA 0.997 5.567 4.570 0.000 0.000 0.325 113 c C -0.729 173.323 174.090 -0.063 0.000 1.352 113 c CA -0.540 55.749 56.329 -0.067 0.000 1.308 113 c CB 1.332 43.775 42.510 -0.113 0.000 1.619 113 c HN 1.053 nan 8.230 nan 0.000 0.469 114 S N -0.351 115.317 115.700 -0.052 0.000 2.656 114 S HA 0.979 5.449 4.470 0.000 0.000 0.273 114 S C -0.502 174.072 174.600 -0.044 0.000 1.168 114 S CA -0.032 58.138 58.200 -0.050 0.000 0.817 114 S CB 0.985 64.172 63.200 -0.021 0.000 1.146 114 S HN 2.640 nan 8.310 nan 0.000 0.475 115 c N -0.503 118.072 118.600 -0.042 0.000 3.249 115 c HA 0.879 5.449 4.570 0.000 0.000 0.350 115 c C 0.648 174.721 174.090 -0.028 0.000 1.431 115 c CA -0.094 56.215 56.329 -0.033 0.000 1.209 115 c CB 0.710 43.198 42.510 -0.038 0.000 1.546 115 c HN 1.529 nan 8.230 nan 0.000 0.450 116 S N -0.825 114.863 115.700 -0.020 0.000 2.733 116 S HA 0.361 4.831 4.470 0.000 0.000 0.247 116 S C 0.305 174.901 174.600 -0.008 0.000 1.043 116 S CA 0.611 58.803 58.200 -0.013 0.000 1.066 116 S CB -0.428 62.767 63.200 -0.009 0.000 1.045 116 S HN 1.745 nan 8.310 nan 0.000 0.586 117 S N 1.095 116.789 115.700 -0.010 0.000 2.707 117 S HA 0.591 5.061 4.470 0.000 0.000 0.276 117 S C -0.873 173.725 174.600 -0.004 0.000 1.179 117 S CA -0.609 57.588 58.200 -0.005 0.000 0.992 117 S CB 0.264 63.460 63.200 -0.007 0.000 1.030 117 S HN 0.204 nan 8.310 nan 0.000 0.554 118 D N 0.905 121.306 120.400 0.001 0.000 2.304 118 D HA 0.301 4.941 4.640 0.000 0.000 0.250 118 D C -0.070 176.229 176.300 -0.002 0.000 1.107 118 D CA 0.012 54.015 54.000 0.004 0.000 0.885 118 D CB 0.191 40.997 40.800 0.010 0.000 1.192 118 D HN 0.682 nan 8.370 nan 0.000 0.436 119 E N 0.353 120.552 120.200 -0.002 0.000 2.660 119 E HA -0.316 4.034 4.350 0.000 0.000 0.260 119 E C 1.066 177.656 176.600 -0.017 0.000 1.122 119 E CA 0.385 56.781 56.400 -0.006 0.000 0.755 119 E CB -1.591 28.110 29.700 0.001 0.000 1.345 119 E HN 0.758 nan 8.360 nan 0.000 0.421 120 c N 0.012 118.598 118.600 -0.024 0.000 2.435 120 c HA -0.077 4.493 4.570 0.000 0.000 0.279 120 c C 2.007 176.070 174.090 -0.045 0.000 1.321 120 c CA 0.683 56.993 56.329 -0.032 0.000 1.752 120 c CB -0.849 41.641 42.510 -0.033 0.000 1.959 120 c HN 0.563 nan 8.230 nan 0.000 0.500 121 N N 1.089 119.756 118.700 -0.055 0.000 2.515 121 N HA -0.108 4.632 4.740 0.000 0.000 0.191 121 N C 1.039 176.518 175.510 -0.052 0.000 1.182 121 N CA 1.056 54.064 53.050 -0.070 0.000 0.879 121 N CB -0.866 37.562 38.487 -0.098 0.000 0.984 121 N HN 0.717 nan 8.380 nan 0.000 0.453 122 D N 0.203 120.583 120.400 -0.034 0.000 2.271 122 D HA -0.083 4.557 4.640 0.000 0.000 0.206 122 D C -0.565 175.727 176.300 -0.014 0.000 0.967 122 D CA 0.285 54.275 54.000 -0.017 0.000 0.867 122 D CB 0.107 40.903 40.800 -0.006 0.000 0.960 122 D HN 0.082 nan 8.370 nan 0.000 0.509 123 N N 1.083 119.766 118.700 -0.028 0.000 2.524 123 N HA 0.168 4.908 4.740 0.000 0.000 0.261 123 N C -0.326 175.147 175.510 -0.063 0.000 0.998 123 N CA -0.479 52.553 53.050 -0.030 0.000 0.915 123 N CB 1.054 39.527 38.487 -0.023 0.000 1.187 123 N HN 0.139 nan 8.380 nan 0.000 0.507 124 I N 0.286 120.806 120.570 -0.083 0.000 2.519 124 I HA 0.463 4.633 4.170 0.000 0.000 0.287 124 I C -0.492 175.516 176.117 -0.183 0.000 1.047 124 I CA -0.592 60.594 61.300 -0.190 0.000 1.381 124 I CB 0.731 38.548 38.000 -0.304 0.000 1.417 124 I HN 0.214 nan 8.210 nan 0.000 0.540 125 I N 6.246 126.674 120.570 -0.237 0.000 2.595 125 I HA 0.349 4.519 4.170 0.000 0.000 0.275 125 I C -0.130 175.889 176.117 -0.163 0.000 1.092 125 I CA -0.023 61.196 61.300 -0.136 0.000 1.145 125 I CB 0.231 38.185 38.000 -0.077 0.000 1.276 125 I HN 0.442 nan 8.210 nan 0.000 0.497 126 F N 0.000 119.852 119.950 -0.163 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 57.889 58.000 -0.185 0.000 1.383 126 F CB 0.000 38.781 39.000 -0.365 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574