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 1ktz_1_B DATA FIRST_RESID 25 DATA SEQUENCE PQLcKFcDVR FSTcDNQKSc MSNcSITSIc EKPQEVcVAV WRKNDENITL DATA SEQUENCE ETVcHDPKLP YHDFILEDAA SPKcIMKEKK KPGETFFMcS cSSDEcNDNI DATA SEQUENCE IFSEEY 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.303 177.300 0.006 0.000 1.155 25 P CA 0.000 63.103 63.100 0.004 0.000 0.800 25 P CB 0.000 31.704 31.700 0.007 0.000 0.726 26 Q N 2.072 121.874 119.800 0.004 0.000 2.263 26 Q HA 0.270 4.610 4.340 0.000 0.000 0.289 26 Q C -0.917 175.090 176.000 0.012 0.000 1.061 26 Q CA 0.668 56.472 55.803 0.002 0.000 0.927 26 Q CB 0.215 28.950 28.738 -0.005 0.000 1.154 26 Q HN 0.459 nan 8.270 nan 0.000 0.378 27 L N 4.069 125.299 121.223 0.011 0.000 2.329 27 L HA 0.651 4.992 4.340 0.000 0.000 0.279 27 L C -0.739 176.141 176.870 0.017 0.000 1.014 27 L CA -1.022 53.832 54.840 0.023 0.000 0.814 27 L CB 1.624 43.695 42.059 0.019 0.000 1.257 27 L HN 0.710 nan 8.230 nan 0.000 0.424 28 c N 1.220 119.841 118.600 0.035 0.000 2.994 28 c HA 0.435 5.005 4.570 0.000 0.000 0.305 28 c C -0.318 173.801 174.090 0.049 0.000 1.251 28 c CA -1.348 54.988 56.329 0.011 0.000 1.478 28 c CB 2.405 44.888 42.510 -0.046 0.000 1.922 28 c HN 0.601 nan 8.230 nan 0.000 0.472 29 K N 1.272 121.686 120.400 0.024 0.000 2.350 29 K HA 0.319 4.639 4.320 0.000 0.000 0.279 29 K C -0.844 175.815 176.600 0.098 0.000 1.027 29 K CA 0.329 56.652 56.287 0.060 0.000 0.969 29 K CB 0.166 32.684 32.500 0.031 0.000 0.954 29 K HN 0.814 nan 8.250 nan 0.000 0.474 30 F N 2.272 122.226 119.950 0.006 0.000 2.766 30 F HA 0.118 4.645 4.527 0.000 0.000 0.355 30 F C 0.048 175.856 175.800 0.013 0.000 1.434 30 F CA -0.673 57.332 58.000 0.009 0.000 1.139 30 F CB 0.437 39.440 39.000 0.006 0.000 1.816 30 F HN 0.406 nan 8.300 nan 0.000 0.600 31 c N 1.536 120.303 118.600 0.278 0.000 2.791 31 c HA 0.133 4.703 4.570 0.000 0.000 0.270 31 c C 0.959 175.153 174.090 0.172 0.000 1.257 31 c CA -0.018 56.414 56.329 0.172 0.000 1.699 31 c CB -1.705 40.864 42.510 0.099 0.000 1.904 31 c HN 0.814 nan 8.230 nan 0.000 0.603 32 D N -0.071 120.492 120.400 0.272 0.000 3.301 32 D HA -0.192 4.448 4.640 0.000 0.000 0.217 32 D C -0.171 176.189 176.300 0.100 0.000 1.548 32 D CA 1.296 55.424 54.000 0.214 0.000 1.118 32 D CB -0.653 40.263 40.800 0.193 0.000 0.684 32 D HN 0.174 nan 8.370 nan 0.000 0.821 33 V N 2.510 122.453 119.914 0.048 0.000 2.432 33 V HA 0.447 4.567 4.120 0.000 0.000 0.271 33 V C 0.695 176.714 176.094 -0.123 0.000 1.046 33 V CA 0.064 62.343 62.300 -0.036 0.000 0.945 33 V CB 1.219 33.004 31.823 -0.063 0.000 0.992 33 V HN 0.262 nan 8.190 nan 0.000 0.471 34 R N 2.907 123.322 120.500 -0.140 0.000 2.795 34 R HA 0.556 4.896 4.340 0.000 0.000 0.275 34 R C -0.890 175.283 176.300 -0.212 0.000 0.981 34 R CA -0.902 55.093 56.100 -0.176 0.000 0.917 34 R CB 1.588 31.872 30.300 -0.027 0.000 1.202 34 R HN 0.466 nan 8.270 nan 0.000 0.469 35 F N 0.339 120.289 119.950 0.000 0.000 2.490 35 F HA 0.283 4.810 4.527 0.000 0.000 0.336 35 F C 1.356 177.155 175.800 -0.002 0.000 1.178 35 F CA 0.701 58.691 58.000 -0.017 0.000 1.301 35 F CB 0.626 39.619 39.000 -0.012 0.000 1.175 35 F HN 0.303 nan 8.300 nan 0.000 0.593 36 S N -0.858 114.962 115.700 0.201 0.000 2.579 36 S HA 0.463 4.933 4.470 0.000 0.000 0.272 36 S C 0.149 174.827 174.600 0.131 0.000 1.141 36 S CA -0.099 58.189 58.200 0.145 0.000 0.843 36 S CB 1.410 64.694 63.200 0.140 0.000 1.122 36 S HN 0.752 nan 8.310 nan 0.000 0.468 37 T N -0.715 113.913 114.554 0.124 0.000 3.054 37 T HA 0.181 4.531 4.350 0.000 0.000 0.255 37 T C 0.953 175.735 174.700 0.136 0.000 1.035 37 T CA -0.019 62.142 62.100 0.102 0.000 0.941 37 T CB -0.937 67.970 68.868 0.066 0.000 1.026 37 T HN 0.639 nan 8.240 nan 0.000 0.533 38 c N 3.239 121.964 118.600 0.208 0.000 2.616 38 c HA 0.473 5.043 4.570 0.000 0.000 0.402 38 c C -0.406 173.861 174.090 0.295 0.000 1.436 38 c CA -0.081 56.390 56.329 0.237 0.000 1.521 38 c CB -2.097 40.619 42.510 0.343 0.000 2.413 38 c HN 0.648 nan 8.230 nan 0.000 0.617 39 D N 3.544 123.988 120.400 0.073 0.000 2.836 39 D HA 0.234 4.874 4.640 0.000 0.000 0.215 39 D C -0.152 176.080 176.300 -0.114 0.000 1.255 39 D CA -0.251 53.764 54.000 0.025 0.000 0.822 39 D CB 0.721 41.599 40.800 0.130 0.000 1.656 39 D HN 0.741 nan 8.370 nan 0.000 0.511 40 N N 1.133 119.703 118.700 -0.217 0.000 2.721 40 N HA -0.257 4.484 4.740 0.000 0.000 0.249 40 N C -0.883 174.518 175.510 -0.182 0.000 1.072 40 N CA 0.696 53.633 53.050 -0.187 0.000 0.710 40 N CB -0.666 37.769 38.487 -0.087 0.000 0.993 40 N HN 0.442 nan 8.380 nan 0.000 0.547 41 Q N -0.447 119.189 119.800 -0.273 0.000 2.375 41 Q HA 0.325 4.665 4.340 0.000 0.000 0.271 41 Q C 0.506 176.388 176.000 -0.196 0.000 1.074 41 Q CA -1.038 54.656 55.803 -0.180 0.000 0.808 41 Q CB 1.725 30.392 28.738 -0.120 0.000 1.327 41 Q HN -0.068 nan 8.270 nan 0.000 0.441 42 K N 0.601 120.942 120.400 -0.098 0.000 2.097 42 K HA -0.039 4.281 4.320 0.000 0.000 0.206 42 K C 0.444 177.038 176.600 -0.011 0.000 1.049 42 K CA 1.178 57.420 56.287 -0.076 0.000 0.933 42 K CB 0.137 32.579 32.500 -0.098 0.000 0.717 42 K HN 0.727 nan 8.250 nan 0.000 0.442 43 S N -2.088 113.608 115.700 -0.007 0.000 2.607 43 S HA 0.598 5.068 4.470 0.000 0.000 0.273 43 S C -0.866 173.748 174.600 0.024 0.000 1.148 43 S CA -1.103 57.101 58.200 0.006 0.000 0.833 43 S CB 1.931 65.088 63.200 -0.073 0.000 1.130 43 S HN 0.106 nan 8.310 nan 0.000 0.470 44 c N 1.955 120.570 118.600 0.025 0.000 3.086 44 c HA 0.679 5.249 4.570 0.000 0.000 0.311 44 c C -0.564 173.539 174.090 0.021 0.000 1.260 44 c CA -0.826 55.528 56.329 0.041 0.000 1.426 44 c CB 1.807 44.381 42.510 0.107 0.000 1.826 44 c HN 0.918 nan 8.230 nan 0.000 0.474 45 M N 1.991 121.608 119.600 0.029 0.000 2.314 45 M HA 0.230 4.710 4.480 0.000 0.000 0.342 45 M C 1.380 177.705 176.300 0.041 0.000 1.171 45 M CA 0.116 55.429 55.300 0.022 0.000 1.098 45 M CB 1.504 34.116 32.600 0.021 0.000 1.559 45 M HN 0.949 nan 8.290 nan 0.000 0.459 46 S N 1.323 117.044 115.700 0.034 0.000 2.428 46 S HA -0.077 4.393 4.470 0.000 0.000 0.230 46 S C 0.616 175.248 174.600 0.054 0.000 1.014 46 S CA 0.655 58.884 58.200 0.048 0.000 0.957 46 S CB -0.240 62.980 63.200 0.034 0.000 0.784 46 S HN 0.765 nan 8.310 nan 0.000 0.499 47 N N 0.367 119.093 118.700 0.044 0.000 2.725 47 N HA -0.162 4.579 4.740 0.000 0.000 0.249 47 N C -0.327 175.210 175.510 0.046 0.000 1.103 47 N CA 1.036 54.112 53.050 0.044 0.000 0.707 47 N CB -2.357 36.161 38.487 0.051 0.000 1.043 47 N HN 0.656 nan 8.380 nan 0.000 0.553 48 c N 1.315 119.942 118.600 0.044 0.000 2.285 48 c HA 0.490 5.060 4.570 0.000 0.000 0.335 48 c C 1.938 176.055 174.090 0.044 0.000 1.267 48 c CA 0.130 56.489 56.329 0.050 0.000 1.762 48 c CB 0.188 42.733 42.510 0.057 0.000 2.365 48 c HN 0.478 nan 8.230 nan 0.000 0.527 49 S N 4.587 120.312 115.700 0.042 0.000 2.593 49 S HA 0.225 4.696 4.470 0.000 0.000 0.217 49 S C 0.237 174.860 174.600 0.037 0.000 0.966 49 S CA 0.083 58.304 58.200 0.035 0.000 0.914 49 S CB -0.396 62.821 63.200 0.029 0.000 0.776 49 S HN 0.758 nan 8.310 nan 0.000 0.523 50 I N 2.610 123.211 120.570 0.051 0.000 2.306 50 I HA 0.248 4.418 4.170 0.000 0.000 0.288 50 I C -0.419 175.745 176.117 0.077 0.000 1.036 50 I CA -0.146 61.188 61.300 0.057 0.000 1.221 50 I CB 1.299 39.337 38.000 0.064 0.000 1.385 50 I HN -0.010 nan 8.210 nan 0.000 0.472 51 T N 4.670 119.259 114.554 0.059 0.000 2.749 51 T HA 0.276 4.626 4.350 0.000 0.000 0.287 51 T C -0.120 174.621 174.700 0.070 0.000 0.970 51 T CA -0.294 61.844 62.100 0.063 0.000 0.980 51 T CB 1.235 70.127 68.868 0.040 0.000 0.924 51 T HN 0.553 nan 8.240 nan 0.000 0.456 52 S N 3.088 118.853 115.700 0.108 0.000 2.537 52 S HA 0.639 5.109 4.470 0.000 0.000 0.301 52 S C -0.233 174.425 174.600 0.098 0.000 1.092 52 S CA -0.868 57.400 58.200 0.113 0.000 1.048 52 S CB 0.478 63.807 63.200 0.216 0.000 1.053 52 S HN 0.586 nan 8.310 nan 0.000 0.501 53 I N 3.595 124.206 120.570 0.067 0.000 2.379 53 I HA 0.201 4.371 4.170 0.000 0.000 0.290 53 I C 0.210 176.374 176.117 0.078 0.000 1.063 53 I CA -0.566 60.766 61.300 0.053 0.000 1.351 53 I CB 0.304 38.322 38.000 0.030 0.000 1.410 53 I HN 0.556 nan 8.210 nan 0.000 0.505 54 c N 5.635 124.284 118.600 0.082 0.000 2.596 54 c HA -0.031 4.539 4.570 0.000 0.000 0.414 54 c C 1.977 176.108 174.090 0.069 0.000 1.396 54 c CA -0.338 56.052 56.329 0.102 0.000 1.698 54 c CB -0.609 41.933 42.510 0.053 0.000 2.572 54 c HN 0.906 nan 8.230 nan 0.000 0.604 55 E N 1.587 121.836 120.200 0.081 0.000 2.338 55 E HA -0.085 4.265 4.350 0.000 0.000 0.197 55 E C 0.049 176.664 176.600 0.025 0.000 1.007 55 E CA 1.004 57.429 56.400 0.043 0.000 0.849 55 E CB 0.210 29.932 29.700 0.038 0.000 0.774 55 E HN 0.678 nan 8.360 nan 0.000 0.506 56 K N 1.155 121.566 120.400 0.020 0.000 2.345 56 K HA 0.198 4.518 4.320 0.000 0.000 0.255 56 K C -2.040 174.556 176.600 -0.006 0.000 0.934 56 K CA -2.490 53.797 56.287 0.000 0.000 0.801 56 K CB 2.121 34.613 32.500 -0.013 0.000 1.137 56 K HN -0.204 nan 8.250 nan 0.000 0.424 57 P HA -0.288 nan 4.420 nan 0.000 0.217 57 P C 0.683 177.973 177.300 -0.016 0.000 1.148 57 P CA 1.543 64.638 63.100 -0.009 0.000 0.834 57 P CB 0.362 32.057 31.700 -0.007 0.000 0.783 58 Q N -0.184 119.601 119.800 -0.025 0.000 2.425 58 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 58 Q C 0.463 176.436 176.000 -0.045 0.000 0.933 58 Q CA 0.397 56.181 55.803 -0.032 0.000 0.939 58 Q CB -0.488 28.229 28.738 -0.035 0.000 1.044 58 Q HN 0.361 nan 8.270 nan 0.000 0.513 59 E N 1.354 121.524 120.200 -0.050 0.000 2.398 59 E HA 0.266 4.616 4.350 0.000 0.000 0.263 59 E C 0.035 176.604 176.600 -0.052 0.000 1.046 59 E CA -0.045 56.313 56.400 -0.069 0.000 0.908 59 E CB 1.350 31.012 29.700 -0.063 0.000 0.963 59 E HN 0.215 nan 8.360 nan 0.000 0.431 60 V N -1.166 118.713 119.914 -0.059 0.000 3.181 60 V HA 0.512 4.632 4.120 0.000 0.000 0.314 60 V C -0.246 175.801 176.094 -0.078 0.000 1.173 60 V CA -1.106 61.164 62.300 -0.050 0.000 1.052 60 V CB 1.408 33.212 31.823 -0.032 0.000 1.123 60 V HN 0.757 nan 8.190 nan 0.000 0.454 61 c N 0.743 119.298 118.600 -0.075 0.000 2.466 61 c HA 0.841 5.411 4.570 0.000 0.000 0.379 61 c C 0.207 174.231 174.090 -0.110 0.000 1.251 61 c CA -0.277 55.988 56.329 -0.107 0.000 2.263 61 c CB 0.304 42.767 42.510 -0.079 0.000 2.511 61 c HN 0.742 nan 8.230 nan 0.000 0.573 62 V N 1.710 121.531 119.914 -0.156 0.000 2.876 62 V HA 0.877 4.997 4.120 0.000 0.000 0.312 62 V C -0.113 175.926 176.094 -0.091 0.000 1.085 62 V CA -0.351 61.873 62.300 -0.127 0.000 0.945 62 V CB 1.878 33.562 31.823 -0.231 0.000 1.017 62 V HN 1.123 nan 8.190 nan 0.000 0.428 63 A N 3.098 125.897 122.820 -0.036 0.000 2.422 63 A HA 0.916 5.236 4.320 0.000 0.000 0.302 63 A C -1.435 176.160 177.584 0.018 0.000 1.041 63 A CA -0.559 51.470 52.037 -0.013 0.000 0.708 63 A CB 2.037 21.016 19.000 -0.035 0.000 1.257 63 A HN 0.736 nan 8.150 nan 0.000 0.414 64 V N 1.535 121.461 119.914 0.021 0.000 2.531 64 V HA 0.506 4.626 4.120 0.000 0.000 0.301 64 V C -1.084 174.980 176.094 -0.049 0.000 1.034 64 V CA -0.320 61.928 62.300 -0.087 0.000 0.865 64 V CB 1.552 33.262 31.823 -0.189 0.000 0.995 64 V HN 0.946 nan 8.190 nan 0.000 0.424 65 W N 7.342 128.512 121.300 -0.217 0.000 2.532 65 W HA 0.771 5.431 4.660 0.000 0.000 0.321 65 W C -0.157 176.284 176.519 -0.129 0.000 1.037 65 W CA -0.531 56.770 57.345 -0.073 0.000 1.220 65 W CB 1.142 30.684 29.460 0.136 0.000 1.361 65 W HN 0.583 nan 8.180 nan 0.000 0.468 66 R N 4.846 124.990 120.500 -0.593 0.000 2.651 66 R HA 0.548 4.888 4.340 0.000 0.000 0.278 66 R C -1.771 174.058 176.300 -0.785 0.000 1.010 66 R CA -1.253 54.521 56.100 -0.543 0.000 0.896 66 R CB 2.223 32.347 30.300 -0.293 0.000 1.211 66 R HN 0.520 nan 8.270 nan 0.000 0.456 67 K N 2.446 122.483 120.400 -0.605 0.000 2.502 67 K HA 0.234 4.554 4.320 0.000 0.000 0.254 67 K C -1.135 175.379 176.600 -0.144 0.000 0.947 67 K CA -0.551 55.471 56.287 -0.443 0.000 0.834 67 K CB 1.129 33.348 32.500 -0.467 0.000 1.112 67 K HN 0.830 nan 8.250 nan 0.000 0.427 68 N N 1.252 119.896 118.700 -0.093 0.000 2.879 68 N HA 0.150 4.890 4.740 0.000 0.000 0.329 68 N C 0.193 175.694 175.510 -0.015 0.000 1.337 68 N CA -0.520 52.515 53.050 -0.025 0.000 0.844 68 N CB 0.233 38.715 38.487 -0.008 0.000 1.236 68 N HN 0.528 nan 8.380 nan 0.000 0.601 69 D N -2.198 118.203 120.400 0.001 0.000 2.363 69 D HA -0.088 4.552 4.640 0.000 0.000 0.226 69 D C 0.668 176.966 176.300 -0.003 0.000 1.020 69 D CA 0.757 54.758 54.000 0.003 0.000 0.892 69 D CB 0.019 40.824 40.800 0.008 0.000 0.900 69 D HN 0.790 nan 8.370 nan 0.000 0.531 70 E N -0.258 119.939 120.200 -0.005 0.000 2.364 70 E HA 0.004 4.354 4.350 0.000 0.000 0.203 70 E C -0.251 176.340 176.600 -0.016 0.000 0.888 70 E CA 0.119 56.514 56.400 -0.008 0.000 0.989 70 E CB 0.332 30.035 29.700 0.005 0.000 0.985 70 E HN 0.374 nan 8.360 nan 0.000 0.499 71 N N -1.118 117.576 118.700 -0.010 0.000 3.179 71 N HA 0.296 5.036 4.740 0.000 0.000 0.250 71 N C -1.480 174.000 175.510 -0.049 0.000 1.507 71 N CA -0.712 52.337 53.050 -0.002 0.000 0.883 71 N CB 0.904 39.437 38.487 0.077 0.000 1.435 71 N HN -0.085 nan 8.380 nan 0.000 0.532 72 I N 0.021 120.569 120.570 -0.037 0.000 2.509 72 I HA 0.595 4.765 4.170 0.000 0.000 0.293 72 I C -0.523 175.525 176.117 -0.116 0.000 1.020 72 I CA -0.694 60.479 61.300 -0.211 0.000 1.088 72 I CB 2.118 39.995 38.000 -0.205 0.000 1.267 72 I HN 0.817 nan 8.210 nan 0.000 0.430 73 T N 3.393 117.779 114.554 -0.281 0.000 2.916 73 T HA 0.772 5.122 4.350 0.000 0.000 0.292 73 T C -1.047 173.536 174.700 -0.196 0.000 1.055 73 T CA -0.821 61.166 62.100 -0.188 0.000 1.009 73 T CB 2.318 71.059 68.868 -0.211 0.000 1.118 73 T HN 0.354 nan 8.240 nan 0.000 0.497 74 L N 0.927 122.105 121.223 -0.075 0.000 2.409 74 L HA 0.657 4.997 4.340 0.000 0.000 0.272 74 L C -0.675 176.195 176.870 -0.000 0.000 0.980 74 L CA -0.503 54.345 54.840 0.013 0.000 0.826 74 L CB 1.870 43.996 42.059 0.111 0.000 1.268 74 L HN 0.979 nan 8.230 nan 0.000 0.407 75 E N 2.795 123.002 120.200 0.011 0.000 2.171 75 E HA 0.649 4.999 4.350 0.000 0.000 0.271 75 E C -1.355 175.273 176.600 0.047 0.000 0.916 75 E CA -0.522 55.905 56.400 0.045 0.000 0.774 75 E CB 1.305 31.063 29.700 0.097 0.000 1.128 75 E HN 0.696 nan 8.360 nan 0.000 0.403 76 T N 1.016 115.592 114.554 0.037 0.000 2.824 76 T HA 0.637 4.987 4.350 0.000 0.000 0.282 76 T C -0.176 174.428 174.700 -0.159 0.000 0.993 76 T CA -0.666 61.415 62.100 -0.032 0.000 0.967 76 T CB 1.233 70.100 68.868 -0.001 0.000 0.960 76 T HN 0.393 nan 8.240 nan 0.000 0.441 77 V N -1.248 118.425 119.914 -0.402 0.000 3.226 77 V HA 0.790 4.910 4.120 0.000 0.000 0.304 77 V C -0.512 175.041 176.094 -0.902 0.000 1.336 77 V CA -1.195 60.467 62.300 -1.063 0.000 1.066 77 V CB 1.205 32.555 31.823 -0.788 0.000 1.087 77 V HN 1.108 nan 8.190 nan 0.000 0.451 78 c N 1.288 119.201 118.600 -1.145 0.000 2.364 78 c HA 0.929 5.499 4.570 0.000 0.000 0.356 78 c C -0.202 173.713 174.090 -0.291 0.000 1.201 78 c CA 0.436 56.503 56.329 -0.438 0.000 2.227 78 c CB 0.052 42.477 42.510 -0.141 0.000 2.387 78 c HN 1.193 nan 8.230 nan 0.000 0.546 79 H N 0.182 119.076 119.070 -0.294 0.000 3.112 79 H HA 0.252 4.808 4.556 0.000 0.000 0.347 79 H C -1.202 174.040 175.328 -0.143 0.000 1.188 79 H CA -0.315 55.572 56.048 -0.268 0.000 1.240 79 H CB 0.983 30.450 29.762 -0.492 0.000 1.920 79 H HN 0.631 nan 8.280 nan 0.000 0.535 80 D N 5.340 125.349 120.400 -0.652 0.000 2.358 80 D HA 0.068 4.709 4.640 0.000 0.000 0.258 80 D C -1.527 174.640 176.300 -0.222 0.000 1.223 80 D CA -1.882 51.904 54.000 -0.355 0.000 0.886 80 D CB 1.488 42.101 40.800 -0.312 0.000 1.120 80 D HN 0.402 nan 8.370 nan 0.000 0.482 81 P HA -0.113 nan 4.420 nan 0.000 0.228 81 P C 0.654 177.980 177.300 0.043 0.000 1.151 81 P CA 0.749 63.874 63.100 0.041 0.000 0.770 81 P CB 0.348 32.063 31.700 0.026 0.000 0.786 82 K N -1.343 119.056 120.400 -0.002 0.000 2.459 82 K HA 0.062 4.382 4.320 0.000 0.000 0.193 82 K C 0.396 177.017 176.600 0.034 0.000 1.030 82 K CA 0.138 56.433 56.287 0.012 0.000 1.026 82 K CB -0.024 32.471 32.500 -0.009 0.000 0.809 82 K HN 0.107 nan 8.250 nan 0.000 0.504 83 L N 1.262 122.514 121.223 0.050 0.000 2.334 83 L HA 0.356 4.696 4.340 0.000 0.000 0.276 83 L C -2.286 174.760 176.870 0.292 0.000 1.014 83 L CA -2.800 52.115 54.840 0.126 0.000 0.815 83 L CB 1.194 43.285 42.059 0.054 0.000 1.268 83 L HN -0.113 nan 8.230 nan 0.000 0.428 84 P HA 0.129 nan 4.420 nan 0.000 0.272 84 P C -1.637 175.817 177.300 0.257 0.000 1.230 84 P CA -0.117 63.102 63.100 0.198 0.000 0.788 84 P CB 0.716 32.458 31.700 0.070 0.000 0.949 85 Y N 1.015 121.305 120.300 -0.018 0.000 2.386 85 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 85 Y C 0.664 176.568 175.900 0.008 0.000 1.002 85 Y CA -0.318 57.659 58.100 -0.206 0.000 1.068 85 Y CB 0.598 38.813 38.460 -0.409 0.000 1.203 85 Y HN 0.560 nan 8.280 nan 0.000 0.443 86 H N 3.968 122.771 119.070 -0.446 0.000 2.776 86 H HA -0.229 4.327 4.556 0.000 0.000 0.300 86 H C 0.169 175.197 175.328 -0.499 0.000 1.161 86 H CA 1.516 57.374 56.048 -0.317 0.000 1.147 86 H CB -0.888 28.891 29.762 0.028 0.000 1.366 86 H HN 0.904 nan 8.280 nan 0.000 0.397 87 D N -2.445 117.748 120.400 -0.344 0.000 3.076 87 D HA -0.183 4.457 4.640 0.000 0.000 0.218 87 D C -0.386 175.587 176.300 -0.546 0.000 1.156 87 D CA 1.468 55.200 54.000 -0.446 0.000 0.921 87 D CB -1.004 39.453 40.800 -0.572 0.000 1.113 87 D HN 0.315 nan 8.370 nan 0.000 0.418 88 F N -0.428 119.541 119.950 0.032 0.000 2.618 88 F HA 0.597 5.124 4.527 0.000 0.000 0.332 88 F C 0.914 176.766 175.800 0.087 0.000 1.061 88 F CA -1.189 56.838 58.000 0.045 0.000 0.974 88 F CB 0.880 39.913 39.000 0.056 0.000 1.310 88 F HN -0.291 nan 8.300 nan 0.000 0.491 89 I N 2.057 122.809 120.570 0.304 0.000 2.499 89 I HA 0.246 4.416 4.170 0.000 0.000 0.296 89 I C -0.391 175.839 176.117 0.189 0.000 0.992 89 I CA -0.489 60.930 61.300 0.198 0.000 1.297 89 I CB 0.864 38.946 38.000 0.136 0.000 1.410 89 I HN 0.279 nan 8.210 nan 0.000 0.507 90 L N 5.853 127.173 121.223 0.161 0.000 2.512 90 L HA 0.145 4.485 4.340 0.000 0.000 0.247 90 L C 1.700 178.619 176.870 0.082 0.000 1.204 90 L CA -0.150 54.766 54.840 0.126 0.000 1.153 90 L CB -0.211 41.924 42.059 0.127 0.000 1.415 90 L HN 0.734 nan 8.230 nan 0.000 0.406 91 E N 1.095 121.337 120.200 0.070 0.000 2.338 91 E HA -0.209 4.141 4.350 0.000 0.000 0.197 91 E C 0.330 176.948 176.600 0.030 0.000 1.007 91 E CA 1.149 57.577 56.400 0.046 0.000 0.849 91 E CB 0.173 29.897 29.700 0.039 0.000 0.774 91 E HN 0.677 nan 8.360 nan 0.000 0.506 92 D N 0.313 120.729 120.400 0.026 0.000 2.368 92 D HA 0.226 4.866 4.640 0.000 0.000 0.218 92 D C 1.490 177.793 176.300 0.006 0.000 1.112 92 D CA 0.496 54.502 54.000 0.011 0.000 0.834 92 D CB 0.296 41.098 40.800 0.002 0.000 0.953 92 D HN 0.188 nan 8.370 nan 0.000 0.505 93 A N 1.192 124.020 122.820 0.013 0.000 1.997 93 A HA -0.103 4.217 4.320 0.000 0.000 0.221 93 A C 2.332 179.914 177.584 -0.003 0.000 1.172 93 A CA 2.035 54.075 52.037 0.005 0.000 0.645 93 A CB -0.739 18.268 19.000 0.012 0.000 0.813 93 A HN 0.397 nan 8.150 nan 0.000 0.454 94 A N -0.732 122.087 122.820 -0.002 0.000 2.119 94 A HA 0.204 4.524 4.320 0.000 0.000 0.217 94 A C 1.588 179.167 177.584 -0.009 0.000 1.153 94 A CA 0.965 52.999 52.037 -0.005 0.000 0.692 94 A CB -0.646 18.353 19.000 -0.002 0.000 0.799 94 A HN 0.586 nan 8.150 nan 0.000 0.458 95 S N 0.427 116.120 115.700 -0.011 0.000 2.560 95 S HA 0.212 4.682 4.470 0.000 0.000 0.284 95 S C -1.030 173.557 174.600 -0.021 0.000 1.327 95 S CA -0.697 57.493 58.200 -0.017 0.000 1.055 95 S CB 0.809 63.997 63.200 -0.020 0.000 0.868 95 S HN 0.292 nan 8.310 nan 0.000 0.506 96 P HA 0.113 nan 4.420 nan 0.000 0.235 96 P C -0.316 176.964 177.300 -0.033 0.000 1.177 96 P CA 0.663 63.749 63.100 -0.024 0.000 0.785 96 P CB 0.221 31.910 31.700 -0.020 0.000 0.885 97 K N -0.886 119.490 120.400 -0.040 0.000 2.267 97 K HA 0.396 4.716 4.320 0.000 0.000 0.246 97 K C -0.874 175.686 176.600 -0.067 0.000 0.954 97 K CA -0.753 55.501 56.287 -0.055 0.000 0.824 97 K CB 1.940 34.404 32.500 -0.060 0.000 1.167 97 K HN -0.193 nan 8.250 nan 0.000 0.431 98 c N 4.223 122.771 118.600 -0.088 0.000 2.192 98 c HA 0.354 4.924 4.570 0.000 0.000 0.337 98 c C -0.330 173.667 174.090 -0.154 0.000 1.103 98 c CA -0.661 55.603 56.329 -0.107 0.000 1.581 98 c CB -1.367 41.075 42.510 -0.113 0.000 2.070 98 c HN 0.445 nan 8.230 nan 0.000 0.485 99 I N 7.259 127.752 120.570 -0.129 0.000 2.306 99 I HA 0.245 4.415 4.170 0.000 0.000 0.288 99 I C 0.417 176.444 176.117 -0.152 0.000 1.036 99 I CA -0.369 60.840 61.300 -0.151 0.000 1.221 99 I CB 0.724 38.671 38.000 -0.089 0.000 1.385 99 I HN 0.480 nan 8.210 nan 0.000 0.472 100 M N 6.459 125.889 119.600 -0.284 0.000 2.252 100 M HA 0.100 4.580 4.480 0.000 0.000 0.348 100 M C 0.155 176.516 176.300 0.103 0.000 1.334 100 M CA 0.626 55.803 55.300 -0.204 0.000 1.071 100 M CB -0.307 31.851 32.600 -0.738 0.000 1.763 100 M HN 0.389 nan 8.290 nan 0.000 0.452 101 K N 1.932 122.439 120.400 0.178 0.000 2.378 101 K HA 0.356 4.676 4.320 0.000 0.000 0.252 101 K C -0.604 175.961 176.600 -0.059 0.000 0.931 101 K CA -0.744 55.617 56.287 0.124 0.000 0.794 101 K CB 2.445 34.954 32.500 0.014 0.000 1.181 101 K HN 0.544 nan 8.250 nan 0.000 0.425 102 E N 2.596 122.548 120.200 -0.414 0.000 2.373 102 E HA 0.046 4.396 4.350 0.000 0.000 0.267 102 E C -0.716 175.618 176.600 -0.444 0.000 1.032 102 E CA -0.173 55.687 56.400 -0.901 0.000 0.889 102 E CB 0.635 29.729 29.700 -1.010 0.000 0.984 102 E HN 0.180 nan 8.360 nan 0.000 0.425 103 K N 2.958 123.127 120.400 -0.384 0.000 2.318 103 K HA 0.260 4.580 4.320 0.000 0.000 0.249 103 K C -0.583 175.814 176.600 -0.339 0.000 0.942 103 K CA -0.975 54.987 56.287 -0.541 0.000 0.808 103 K CB 1.598 33.401 32.500 -1.162 0.000 1.189 103 K HN 0.309 nan 8.250 nan 0.000 0.428 104 K N 2.605 122.857 120.400 -0.246 0.000 2.349 104 K HA 0.120 4.440 4.320 0.000 0.000 0.288 104 K C -0.978 175.596 176.600 -0.043 0.000 1.058 104 K CA 0.161 56.392 56.287 -0.094 0.000 0.953 104 K CB 0.271 32.747 32.500 -0.040 0.000 0.997 104 K HN 0.555 nan 8.250 nan 0.000 0.477 105 K N 6.203 126.585 120.400 -0.030 0.000 2.615 105 K HA 0.337 4.657 4.320 0.000 0.000 0.249 105 K C -2.619 173.991 176.600 0.016 0.000 0.977 105 K CA -1.446 54.830 56.287 -0.018 0.000 0.833 105 K CB 1.457 33.917 32.500 -0.068 0.000 1.208 105 K HN 0.360 nan 8.250 nan 0.000 0.443 106 P HA 0.140 nan 4.420 nan 0.000 0.271 106 P C 0.390 177.707 177.300 0.027 0.000 1.216 106 P CA 0.630 63.741 63.100 0.017 0.000 0.776 106 P CB 1.104 32.809 31.700 0.007 0.000 0.881 107 G N 1.414 110.232 108.800 0.031 0.000 2.143 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.249 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.249 107 G C -0.108 174.819 174.900 0.044 0.000 0.981 107 G CA 0.597 45.717 45.100 0.033 0.000 0.665 107 G HN 0.938 nan 8.290 nan 0.000 0.528 108 E N -2.008 118.230 120.200 0.064 0.000 2.432 108 E HA 0.618 4.968 4.350 0.000 0.000 0.279 108 E C -1.198 175.477 176.600 0.125 0.000 1.099 108 E CA -0.772 55.676 56.400 0.079 0.000 0.859 108 E CB 0.409 30.158 29.700 0.082 0.000 1.402 108 E HN 0.109 nan 8.360 nan 0.000 0.451 109 T N 1.252 115.903 114.554 0.163 0.000 2.779 109 T HA 0.536 4.886 4.350 0.000 0.000 0.280 109 T C -1.621 173.308 174.700 0.381 0.000 0.987 109 T CA -0.430 61.843 62.100 0.289 0.000 0.966 109 T CB 0.330 69.453 68.868 0.424 0.000 0.933 109 T HN 0.361 nan 8.240 nan 0.000 0.442 110 F N 4.049 124.097 119.950 0.163 0.000 2.518 110 F HA 0.734 5.261 4.527 0.000 0.000 0.323 110 F C -1.893 173.956 175.800 0.081 0.000 1.129 110 F CA -1.669 56.419 58.000 0.147 0.000 0.920 110 F CB 0.854 39.858 39.000 0.008 0.000 1.160 110 F HN 0.461 nan 8.300 nan 0.000 0.440 111 F N 6.535 126.571 119.950 0.142 0.000 2.565 111 F HA 0.690 5.217 4.527 0.000 0.000 0.313 111 F C -0.399 175.377 175.800 -0.041 0.000 1.091 111 F CA -0.695 57.401 58.000 0.161 0.000 0.915 111 F CB 2.333 41.494 39.000 0.268 0.000 1.208 111 F HN 0.478 nan 8.300 nan 0.000 0.453 112 M N 3.692 123.401 119.600 0.182 0.000 2.520 112 M HA 0.754 5.234 4.480 0.000 0.000 0.283 112 M C -1.886 174.450 176.300 0.060 0.000 1.237 112 M CA -0.296 55.066 55.300 0.103 0.000 0.885 112 M CB 1.987 34.717 32.600 0.217 0.000 1.727 112 M HN 0.852 nan 8.290 nan 0.000 0.468 113 c N 0.391 119.004 118.600 0.022 0.000 3.239 113 c HA 0.996 5.566 4.570 0.000 0.000 0.317 113 c C -0.601 173.485 174.090 -0.007 0.000 1.310 113 c CA -0.560 55.762 56.329 -0.012 0.000 1.371 113 c CB 1.207 43.667 42.510 -0.083 0.000 1.714 113 c HN 1.024 nan 8.230 nan 0.000 0.473 114 S N -0.082 115.613 115.700 -0.009 0.000 2.632 114 S HA 0.981 5.451 4.470 0.000 0.000 0.289 114 S C -0.413 174.171 174.600 -0.027 0.000 1.115 114 S CA -0.126 58.064 58.200 -0.017 0.000 0.889 114 S CB 1.075 64.280 63.200 0.009 0.000 1.116 114 S HN 2.555 nan 8.310 nan 0.000 0.486 115 c N -0.544 118.036 118.600 -0.033 0.000 3.292 115 c HA 0.880 5.450 4.570 0.000 0.000 0.338 115 c C -0.389 173.683 174.090 -0.031 0.000 1.323 115 c CA -0.270 56.040 56.329 -0.032 0.000 1.232 115 c CB 0.830 43.315 42.510 -0.042 0.000 1.517 115 c HN 1.399 nan 8.230 nan 0.000 0.470 116 S N 0.049 115.734 115.700 -0.025 0.000 2.327 116 S HA 0.653 5.123 4.470 0.000 0.000 0.203 116 S C -0.360 174.228 174.600 -0.019 0.000 1.326 116 S CA 0.219 58.405 58.200 -0.022 0.000 1.248 116 S CB -0.384 62.806 63.200 -0.018 0.000 1.199 116 S HN 1.957 nan 8.310 nan 0.000 0.422 117 S N -0.218 115.469 115.700 -0.021 0.000 2.570 117 S HA 0.632 5.103 4.470 0.000 0.000 0.286 117 S C -1.150 173.441 174.600 -0.016 0.000 1.099 117 S CA -0.826 57.364 58.200 -0.016 0.000 0.913 117 S CB 0.899 64.088 63.200 -0.017 0.000 1.085 117 S HN 0.187 nan 8.310 nan 0.000 0.480 118 D N 1.816 122.210 120.400 -0.010 0.000 2.533 118 D HA 0.112 4.752 4.640 0.000 0.000 0.236 118 D C 0.564 176.859 176.300 -0.008 0.000 1.137 118 D CA 1.062 55.058 54.000 -0.006 0.000 0.867 118 D CB -0.067 40.732 40.800 -0.002 0.000 1.170 118 D HN 0.789 nan 8.370 nan 0.000 0.474 119 E N -0.081 120.116 120.200 -0.006 0.000 2.805 119 E HA -0.321 4.029 4.350 0.000 0.000 0.266 119 E C 1.323 177.913 176.600 -0.017 0.000 1.092 119 E CA 0.644 57.040 56.400 -0.006 0.000 0.781 119 E CB -1.921 27.780 29.700 0.001 0.000 1.379 119 E HN 0.738 nan 8.360 nan 0.000 0.433 120 c N 0.370 118.955 118.600 -0.025 0.000 2.419 120 c HA -0.103 4.467 4.570 0.000 0.000 0.283 120 c C 1.876 175.939 174.090 -0.045 0.000 1.373 120 c CA 0.726 57.034 56.329 -0.035 0.000 1.781 120 c CB -0.905 41.582 42.510 -0.037 0.000 1.886 120 c HN 0.557 nan 8.230 nan 0.000 0.520 121 N N 0.977 119.650 118.700 -0.045 0.000 2.434 121 N HA -0.028 4.712 4.740 0.000 0.000 0.196 121 N C 0.725 176.213 175.510 -0.036 0.000 1.183 121 N CA 1.011 54.029 53.050 -0.052 0.000 0.849 121 N CB -0.811 37.639 38.487 -0.062 0.000 0.992 121 N HN 0.627 nan 8.380 nan 0.000 0.460 122 D N 0.336 120.721 120.400 -0.026 0.000 2.289 122 D HA -0.032 4.609 4.640 0.000 0.000 0.207 122 D C -0.410 175.878 176.300 -0.020 0.000 0.966 122 D CA 0.432 54.425 54.000 -0.012 0.000 0.868 122 D CB 0.016 40.813 40.800 -0.005 0.000 0.943 122 D HN 0.380 nan 8.370 nan 0.000 0.514 123 N N 0.322 118.998 118.700 -0.040 0.000 2.524 123 N HA 0.213 4.953 4.740 0.000 0.000 0.261 123 N C -0.828 174.624 175.510 -0.097 0.000 0.998 123 N CA -0.511 52.506 53.050 -0.054 0.000 0.915 123 N CB 0.860 39.316 38.487 -0.053 0.000 1.187 123 N HN 0.064 nan 8.380 nan 0.000 0.507 124 I N 1.525 122.022 120.570 -0.122 0.000 2.359 124 I HA 0.537 4.707 4.170 0.000 0.000 0.294 124 I C -0.731 175.189 176.117 -0.328 0.000 0.987 124 I CA -0.797 60.356 61.300 -0.245 0.000 1.225 124 I CB 1.299 39.123 38.000 -0.295 0.000 1.366 124 I HN 0.280 nan 8.210 nan 0.000 0.466 125 I N 5.953 126.288 120.570 -0.392 0.000 2.378 125 I HA 0.387 4.557 4.170 0.000 0.000 0.291 125 I C -0.766 175.057 176.117 -0.490 0.000 0.992 125 I CA -0.331 60.765 61.300 -0.340 0.000 1.154 125 I CB 1.359 39.225 38.000 -0.223 0.000 1.315 125 I HN 0.458 nan 8.210 nan 0.000 0.448 126 F N 4.530 124.314 119.950 -0.278 0.000 2.404 126 F HA 0.499 5.027 4.527 0.000 0.000 0.339 126 F C 1.016 176.692 175.800 -0.206 0.000 1.105 126 F CA 0.081 57.894 58.000 -0.311 0.000 1.087 126 F CB 1.541 40.253 39.000 -0.479 0.000 1.143 126 F HN 0.628 nan 8.300 nan 0.000 0.491 127 S N 1.222 116.944 115.700 0.037 0.000 3.769 127 S HA -0.167 4.303 4.470 0.000 0.000 0.656 127 S C -0.360 174.225 174.600 -0.025 0.000 1.960 127 S CA -0.355 57.867 58.200 0.036 0.000 2.104 127 S CB -0.233 62.998 63.200 0.052 0.000 0.328 127 S HN 0.662 nan 8.310 nan 0.000 1.640 128 E N 1.796 121.995 120.200 -0.001 0.000 2.374 128 E HA 0.244 4.594 4.350 0.000 0.000 0.260 128 E C 0.415 176.967 176.600 -0.080 0.000 1.101 128 E CA -0.277 56.109 56.400 -0.023 0.000 0.907 128 E CB 0.273 29.987 29.700 0.024 0.000 1.014 128 E HN 0.613 nan 8.360 nan 0.000 0.427 129 E N 1.023 121.168 120.200 -0.092 0.000 2.404 129 E HA 0.059 4.409 4.350 0.000 0.000 0.261 129 E C -0.107 176.498 176.600 0.009 0.000 1.074 129 E CA 0.178 56.489 56.400 -0.147 0.000 0.917 129 E CB 0.398 30.046 29.700 -0.085 0.000 0.965 129 E HN 0.394 nan 8.360 nan 0.000 0.433 130 Y N 0.000 120.294 120.300 -0.011 0.000 2.660 130 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 130 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 130 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758