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 2czs_1_A DATA FIRST_RESID 28 DATA SEQUENCE VRTKKVPLDT NHKRFYDAFA QGAGKLDLDR QCVECHHEKP GGIPFPKNHP DATA SEQUENCE VKPADGPMRC LFCHKFKLEH 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 28 V HA 0.000 nan 4.120 nan 0.000 0.000 28 V C 0.000 176.068 176.094 -0.043 0.000 0.000 28 V CA 0.000 62.281 62.300 -0.032 0.000 0.000 28 V CB 0.000 31.811 31.823 -0.021 0.000 0.000 29 R N 0.934 121.412 120.500 -0.036 0.000 2.438 29 R HA 0.570 4.966 4.340 0.094 0.000 0.287 29 R C 0.126 176.401 176.300 -0.041 0.000 1.077 29 R CA 0.216 56.289 56.100 -0.045 0.000 1.034 29 R CB 1.169 31.450 30.300 -0.033 0.000 0.993 29 R HN 0.922 nan 8.270 nan 0.000 0.459 30 T N 1.051 115.564 114.554 -0.068 0.000 2.909 30 T HA 0.219 4.625 4.350 0.094 0.000 0.286 30 T C -0.001 174.704 174.700 0.008 0.000 1.002 30 T CA -0.875 61.192 62.100 -0.055 0.000 1.074 30 T CB 0.735 69.500 68.868 -0.172 0.000 0.984 30 T HN 0.370 nan 8.240 nan 0.000 0.495 31 K N 3.162 123.629 120.400 0.111 0.000 2.382 31 K HA 0.227 4.603 4.320 0.094 0.000 0.275 31 K C 0.415 177.092 176.600 0.128 0.000 1.009 31 K CA -0.255 56.093 56.287 0.102 0.000 0.970 31 K CB 0.622 33.162 32.500 0.068 0.000 0.934 31 K HN 0.554 nan 8.250 nan 0.000 0.479 32 K N 0.870 121.290 120.400 0.033 0.000 2.107 32 K HA 0.174 4.550 4.320 0.094 0.000 0.251 32 K C -0.360 176.204 176.600 -0.061 0.000 1.012 32 K CA -0.677 55.609 56.287 -0.002 0.000 0.920 32 K CB 0.901 33.417 32.500 0.026 0.000 1.033 32 K HN 0.199 nan 8.250 nan 0.000 0.478 33 V N 3.931 123.775 119.914 -0.117 0.000 2.485 33 V HA 0.034 4.210 4.120 0.094 0.000 0.287 33 V C -2.113 173.981 176.094 -0.001 0.000 1.022 33 V CA -1.331 60.861 62.300 -0.181 0.000 1.067 33 V CB 0.178 31.846 31.823 -0.260 0.000 0.967 33 V HN 0.640 nan 8.190 nan 0.000 0.479 34 P HA 0.026 nan 4.420 nan 0.000 0.265 34 P C -0.426 176.954 177.300 0.133 0.000 1.193 34 P CA -0.267 62.809 63.100 -0.040 0.000 0.765 34 P CB 0.374 32.021 31.700 -0.088 0.000 0.823 35 L N 5.166 126.418 121.223 0.048 0.000 2.358 35 L HA 0.341 4.737 4.340 0.094 0.000 0.274 35 L C -0.254 176.591 176.870 -0.042 0.000 1.136 35 L CA 0.265 55.004 54.840 -0.167 0.000 0.970 35 L CB -1.244 40.589 42.059 -0.376 0.000 1.314 35 L HN 0.347 nan 8.230 nan 0.000 0.427 36 D N 0.121 120.569 120.400 0.080 0.000 2.664 36 D HA 0.281 4.977 4.640 0.094 0.000 0.292 36 D C 0.628 176.995 176.300 0.111 0.000 1.214 36 D CA -0.185 53.872 54.000 0.096 0.000 0.932 36 D CB 0.570 41.452 40.800 0.136 0.000 1.420 36 D HN 0.064 nan 8.370 nan 0.000 0.471 37 T N -0.464 114.130 114.554 0.066 0.000 2.803 37 T HA -0.117 4.289 4.350 0.094 0.000 0.269 37 T C 1.255 175.969 174.700 0.024 0.000 1.052 37 T CA 1.291 63.410 62.100 0.032 0.000 1.136 37 T CB -0.417 68.455 68.868 0.008 0.000 0.864 37 T HN 0.383 nan 8.240 nan 0.000 0.467 38 N N 0.795 119.513 118.700 0.029 0.000 2.381 38 N HA -0.052 4.744 4.740 0.094 0.000 0.182 38 N C 1.036 176.419 175.510 -0.212 0.000 1.025 38 N CA 0.978 53.955 53.050 -0.122 0.000 0.888 38 N CB -0.092 38.268 38.487 -0.212 0.000 0.965 38 N HN 0.614 nan 8.380 nan 0.000 0.438 39 H N -1.573 117.654 119.070 0.263 0.000 3.233 39 H HA 0.231 4.842 4.556 0.092 0.000 0.263 39 H C 1.476 177.073 175.328 0.448 0.000 1.168 39 H CA -0.174 56.179 56.048 0.508 0.000 1.159 39 H CB 0.679 30.771 29.762 0.549 0.000 1.593 39 H HN 0.003 nan 8.280 nan 0.000 0.580 40 K N 2.179 122.748 120.400 0.282 0.000 2.074 40 K HA -0.223 4.153 4.320 0.094 0.000 0.209 40 K C 2.165 178.838 176.600 0.121 0.000 1.048 40 K CA 1.931 58.321 56.287 0.172 0.000 0.926 40 K CB 0.124 32.646 32.500 0.036 0.000 0.713 40 K HN 0.397 nan 8.250 nan 0.000 0.444 41 R N -0.355 120.082 120.500 -0.104 0.000 2.120 41 R HA -0.135 4.261 4.340 0.094 0.000 0.234 41 R C 1.883 178.064 176.300 -0.198 0.000 1.123 41 R CA 1.699 57.656 56.100 -0.238 0.000 0.975 41 R CB -0.681 29.370 30.300 -0.414 0.000 0.866 41 R HN 0.204 nan 8.270 nan 0.000 0.446 42 F N 0.062 120.163 119.950 0.251 0.000 2.206 42 F HA 0.007 4.593 4.527 0.098 0.000 0.298 42 F C 1.900 177.769 175.800 0.115 0.000 1.090 42 F CA 0.627 58.790 58.000 0.272 0.000 1.323 42 F CB -0.556 38.681 39.000 0.395 0.000 1.028 42 F HN -0.169 nan 8.300 nan 0.000 0.492 43 Y N 1.048 121.441 120.300 0.156 0.000 2.128 43 Y HA -0.275 4.330 4.550 0.092 0.000 0.284 43 Y C 2.257 178.113 175.900 -0.073 0.000 1.154 43 Y CA 1.681 59.685 58.100 -0.161 0.000 1.149 43 Y CB -0.662 37.790 38.460 -0.013 0.000 0.976 43 Y HN 0.011 nan 8.280 nan 0.000 0.505 44 D N -0.609 119.883 120.400 0.153 0.000 2.097 44 D HA -0.157 4.539 4.640 0.094 0.000 0.197 44 D C 2.281 178.613 176.300 0.055 0.000 0.984 44 D CA 1.404 55.447 54.000 0.073 0.000 0.826 44 D CB -0.632 40.191 40.800 0.038 0.000 0.973 44 D HN 0.337 nan 8.370 nan 0.000 0.460 45 A N 0.632 123.503 122.820 0.086 0.000 1.877 45 A HA -0.191 4.185 4.320 0.094 0.000 0.216 45 A C 2.121 179.783 177.584 0.128 0.000 1.186 45 A CA 1.059 53.162 52.037 0.109 0.000 0.620 45 A CB -1.044 18.059 19.000 0.171 0.000 0.822 45 A HN 0.211 nan 8.150 nan 0.000 0.443 46 F N 1.124 121.047 119.950 -0.044 0.000 2.095 46 F HA -0.148 4.438 4.527 0.099 0.000 0.298 46 F C 2.530 178.277 175.800 -0.088 0.000 1.104 46 F CA 1.122 59.058 58.000 -0.105 0.000 1.232 46 F CB -0.625 38.121 39.000 -0.423 0.000 0.987 46 F HN 0.241 nan 8.300 nan 0.000 0.475 47 A N -0.604 122.132 122.820 -0.141 0.000 2.070 47 A HA -0.210 4.166 4.320 0.094 0.000 0.220 47 A C 1.994 179.490 177.584 -0.146 0.000 1.159 47 A CA 1.710 53.645 52.037 -0.169 0.000 0.656 47 A CB -0.687 18.285 19.000 -0.046 0.000 0.800 47 A HN 0.638 nan 8.150 nan 0.000 0.453 48 Q N -2.058 117.687 119.800 -0.093 0.000 2.360 48 Q HA 0.311 4.707 4.340 0.094 0.000 0.202 48 Q C 1.038 176.997 176.000 -0.068 0.000 0.915 48 Q CA 0.387 56.154 55.803 -0.059 0.000 0.943 48 Q CB 0.395 29.123 28.738 -0.017 0.000 1.064 48 Q HN 0.830 nan 8.270 nan 0.000 0.511 49 G N 0.371 109.099 108.800 -0.120 0.000 2.179 49 G HA2 -0.237 3.779 3.960 0.094 0.000 0.220 49 G HA3 -0.237 3.779 3.960 0.094 0.000 0.220 49 G C 0.241 175.133 174.900 -0.014 0.000 0.990 49 G CA -0.249 44.792 45.100 -0.098 0.000 0.646 49 G HN 0.482 nan 8.290 nan 0.000 0.517 50 A N 0.557 123.406 122.820 0.048 0.000 2.540 50 A HA 0.580 4.956 4.320 0.094 0.000 0.239 50 A C 1.291 178.994 177.584 0.198 0.000 1.061 50 A CA 1.104 53.220 52.037 0.133 0.000 0.758 50 A CB 0.242 19.354 19.000 0.185 0.000 0.991 50 A HN 1.849 nan 8.150 nan 0.000 0.502 51 G N 1.056 109.955 108.800 0.164 0.000 2.442 51 G HA2 0.326 4.342 3.960 0.094 0.000 0.249 51 G HA3 0.326 4.342 3.960 0.094 0.000 0.249 51 G C 0.651 175.679 174.900 0.213 0.000 1.263 51 G CA -0.414 44.792 45.100 0.177 0.000 0.846 51 G HN 0.842 nan 8.290 nan 0.000 0.555 52 K N 1.403 121.936 120.400 0.222 0.000 2.147 52 K HA -0.024 4.353 4.320 0.094 0.000 0.205 52 K C 2.390 179.043 176.600 0.089 0.000 1.049 52 K CA 0.693 57.076 56.287 0.161 0.000 0.936 52 K CB -0.110 32.464 32.500 0.123 0.000 0.722 52 K HN 0.423 nan 8.250 nan 0.000 0.446 53 L N 1.028 122.296 121.223 0.074 0.000 2.056 53 L HA -0.212 4.184 4.340 0.094 0.000 0.207 53 L C 1.770 178.676 176.870 0.060 0.000 1.078 53 L CA 1.120 55.987 54.840 0.046 0.000 0.749 53 L CB -0.402 41.675 42.059 0.029 0.000 0.901 53 L HN 0.203 nan 8.230 nan 0.000 0.433 54 D N 0.127 120.578 120.400 0.085 0.000 2.117 54 D HA -0.160 4.536 4.640 0.094 0.000 0.197 54 D C 2.377 178.749 176.300 0.120 0.000 0.987 54 D CA 1.161 55.219 54.000 0.097 0.000 0.829 54 D CB -0.148 40.715 40.800 0.106 0.000 0.961 54 D HN 0.273 nan 8.370 nan 0.000 0.460 55 L N 0.898 122.208 121.223 0.145 0.000 2.046 55 L HA -0.160 4.236 4.340 0.094 0.000 0.208 55 L C 2.012 178.888 176.870 0.010 0.000 1.077 55 L CA 0.989 55.920 54.840 0.151 0.000 0.747 55 L CB -0.364 41.830 42.059 0.224 0.000 0.896 55 L HN -0.089 nan 8.230 nan 0.000 0.432 56 D N 0.321 120.719 120.400 -0.003 0.000 2.149 56 D HA -0.179 4.517 4.640 0.094 0.000 0.198 56 D C 2.297 178.596 176.300 -0.001 0.000 0.990 56 D CA 1.208 55.188 54.000 -0.034 0.000 0.839 56 D CB -0.142 40.654 40.800 -0.006 0.000 0.948 56 D HN 0.353 nan 8.370 nan 0.000 0.460 57 R N 0.430 120.950 120.500 0.034 0.000 2.096 57 R HA -0.088 4.309 4.340 0.094 0.000 0.235 57 R C 2.307 178.646 176.300 0.065 0.000 1.127 57 R CA 0.894 57.026 56.100 0.052 0.000 0.968 57 R CB -0.267 30.069 30.300 0.059 0.000 0.861 57 R HN 0.318 nan 8.270 nan 0.000 0.440 58 Q N 0.009 119.856 119.800 0.078 0.000 2.297 58 Q HA -0.082 4.315 4.340 0.094 0.000 0.204 58 Q C 2.150 178.185 176.000 0.059 0.000 0.962 58 Q CA 1.108 56.992 55.803 0.135 0.000 0.879 58 Q CB -0.030 28.913 28.738 0.341 0.000 0.947 58 Q HN 0.405 nan 8.270 nan 0.000 0.462 59 C N -0.212 119.041 119.300 -0.079 0.000 2.422 59 C HA -0.073 4.444 4.460 0.094 0.000 0.279 59 C C 2.475 177.538 174.990 0.122 0.000 1.305 59 C CA 0.265 59.251 59.018 -0.053 0.000 1.757 59 C CB -0.954 26.721 27.740 -0.109 0.000 1.962 59 C HN 0.323 nan 8.230 nan 0.000 0.499 60 V N 1.386 121.374 119.914 0.125 0.000 2.720 60 V HA -0.220 3.957 4.120 0.094 0.000 0.256 60 V C 2.291 178.497 176.094 0.186 0.000 1.082 60 V CA 1.750 64.155 62.300 0.174 0.000 1.101 60 V CB -0.930 30.974 31.823 0.137 0.000 0.693 60 V HN 0.616 nan 8.190 nan 0.000 0.479 61 E N -0.377 119.906 120.200 0.138 0.000 2.097 61 E HA -0.252 4.154 4.350 0.094 0.000 0.196 61 E C 2.109 178.812 176.600 0.170 0.000 1.000 61 E CA 1.997 58.471 56.400 0.125 0.000 0.804 61 E CB -0.201 29.566 29.700 0.112 0.000 0.740 61 E HN 0.690 nan 8.360 nan 0.000 0.454 62 C N -1.057 118.289 119.300 0.077 0.000 2.563 62 C HA 0.108 4.624 4.460 0.094 0.000 0.346 62 C C 0.900 175.657 174.990 -0.389 0.000 1.334 62 C CA -0.487 58.445 59.018 -0.143 0.000 1.938 62 C CB -0.264 27.310 27.740 -0.276 0.000 2.445 62 C HN 0.342 nan 8.230 nan 0.000 0.541 63 H N 2.874 121.839 119.070 -0.175 0.000 2.908 63 H HA 0.317 4.925 4.556 0.087 0.000 0.269 63 H C -0.017 175.097 175.328 -0.357 0.000 1.303 63 H CA 0.652 56.436 56.048 -0.440 0.000 1.341 63 H CB -0.370 29.149 29.762 -0.405 0.000 1.519 63 H HN 0.704 nan 8.280 nan 0.000 0.505 64 H N 0.147 119.047 119.070 -0.284 0.000 2.933 64 H HA 0.398 5.013 4.556 0.099 0.000 0.310 64 H C -0.921 174.370 175.328 -0.061 0.000 1.351 64 H CA -0.966 55.044 56.048 -0.063 0.000 1.137 64 H CB 1.155 30.923 29.762 0.011 0.000 1.853 64 H HN 0.225 nan 8.280 nan 0.000 0.539 65 E N 0.835 121.200 120.200 0.275 0.000 2.345 65 E HA 0.197 4.603 4.350 0.094 0.000 0.259 65 E C -0.283 176.435 176.600 0.197 0.000 1.117 65 E CA -0.649 55.860 56.400 0.183 0.000 0.913 65 E CB 0.900 30.715 29.700 0.190 0.000 1.057 65 E HN 0.296 nan 8.360 nan 0.000 0.432 66 K N 2.093 122.551 120.400 0.097 0.000 2.611 66 K HA -0.044 4.332 4.320 0.094 0.000 0.280 66 K C -1.936 174.727 176.600 0.103 0.000 0.964 66 K CA -0.382 55.953 56.287 0.081 0.000 1.029 66 K CB -0.191 32.337 32.500 0.047 0.000 0.862 66 K HN 0.399 nan 8.250 nan 0.000 0.501 67 P HA 0.337 nan 4.420 nan 0.000 0.285 67 P C -0.198 177.169 177.300 0.110 0.000 1.280 67 P CA -0.330 62.811 63.100 0.069 0.000 0.862 67 P CB 1.286 33.011 31.700 0.042 0.000 1.153 68 G N -0.586 108.243 108.800 0.048 0.000 2.855 68 G HA2 0.326 4.342 3.960 0.094 0.000 0.352 68 G HA3 0.326 4.342 3.960 0.094 0.000 0.352 68 G C 0.149 175.003 174.900 -0.077 0.000 1.415 68 G CA 0.172 45.292 45.100 0.034 0.000 0.871 68 G HN 1.249 nan 8.290 nan 0.000 0.543 69 G N -1.433 107.267 108.800 -0.167 0.000 2.645 69 G HA2 0.126 4.143 3.960 0.094 0.000 0.239 69 G HA3 0.126 4.143 3.960 0.094 0.000 0.239 69 G C 0.013 174.637 174.900 -0.459 0.000 1.331 69 G CA 0.215 45.022 45.100 -0.489 0.000 0.890 69 G HN 1.804 nan 8.290 nan 0.000 0.572 70 I N 2.859 123.074 120.570 -0.593 0.000 2.405 70 I HA 0.324 4.550 4.170 0.094 0.000 0.280 70 I C -1.895 173.934 176.117 -0.480 0.000 1.027 70 I CA -1.856 59.173 61.300 -0.451 0.000 1.161 70 I CB 1.996 39.706 38.000 -0.484 0.000 1.300 70 I HN 0.317 nan 8.210 nan 0.000 0.463 71 P HA 0.163 nan 4.420 nan 0.000 0.274 71 P C -0.555 176.574 177.300 -0.285 0.000 1.231 71 P CA -0.081 62.853 63.100 -0.277 0.000 0.790 71 P CB 0.615 32.251 31.700 -0.107 0.000 0.951 72 F N 1.593 121.482 119.950 -0.101 0.000 2.444 72 F HA 0.239 4.797 4.527 0.052 0.000 0.331 72 F C -1.123 174.652 175.800 -0.043 0.000 1.167 72 F CA -1.262 56.635 58.000 -0.170 0.000 1.262 72 F CB -0.919 37.904 39.000 -0.294 0.000 1.196 72 F HN 0.241 nan 8.300 nan 0.000 0.583 73 P HA 0.042 nan 4.420 nan 0.000 0.274 73 P C -0.970 176.434 177.300 0.173 0.000 1.256 73 P CA -0.771 62.423 63.100 0.157 0.000 0.795 73 P CB 0.397 32.189 31.700 0.153 0.000 1.038 74 K N 2.235 122.702 120.400 0.112 0.000 2.489 74 K HA -0.068 4.308 4.320 0.094 0.000 0.278 74 K C 0.203 176.860 176.600 0.094 0.000 1.000 74 K CA 0.471 56.813 56.287 0.092 0.000 1.012 74 K CB -0.466 32.070 32.500 0.059 0.000 0.903 74 K HN 0.544 nan 8.250 nan 0.000 0.485 75 N N 0.243 118.989 118.700 0.077 0.000 2.967 75 N HA -0.208 4.588 4.740 0.094 0.000 0.212 75 N C -0.186 175.345 175.510 0.035 0.000 0.884 75 N CA 1.016 54.092 53.050 0.043 0.000 1.030 75 N CB -1.448 37.053 38.487 0.025 0.000 1.018 75 N HN 0.895 nan 8.380 nan 0.000 0.596 76 H N 2.852 121.929 119.070 0.011 0.000 3.038 76 H HA 0.078 4.662 4.556 0.048 0.000 0.338 76 H C -1.813 173.445 175.328 -0.116 0.000 1.041 76 H CA 0.039 56.070 56.048 -0.028 0.000 1.394 76 H CB 0.400 30.178 29.762 0.026 0.000 1.357 76 H HN 0.054 nan 8.280 nan 0.000 0.600 77 P HA -0.064 nan 4.420 nan 0.000 0.267 77 P C -0.569 176.640 177.300 -0.153 0.000 1.201 77 P CA 0.001 62.933 63.100 -0.281 0.000 0.775 77 P CB 0.539 32.018 31.700 -0.369 0.000 0.854 78 V N 1.033 120.874 119.914 -0.122 0.000 3.093 78 V HA 0.379 4.555 4.120 0.094 0.000 0.320 78 V C 0.400 176.438 176.094 -0.094 0.000 1.093 78 V CA -1.006 61.229 62.300 -0.109 0.000 1.016 78 V CB 1.342 33.137 31.823 -0.047 0.000 1.096 78 V HN 0.441 nan 8.190 nan 0.000 0.452 79 K N 3.455 123.817 120.400 -0.063 0.000 2.326 79 K HA 0.318 4.694 4.320 0.094 0.000 0.275 79 K C -2.103 174.482 176.600 -0.024 0.000 1.018 79 K CA -0.574 55.693 56.287 -0.033 0.000 0.962 79 K CB 0.336 32.839 32.500 0.005 0.000 0.953 79 K HN 0.575 nan 8.250 nan 0.000 0.475 80 P HA 0.113 nan 4.420 nan 0.000 0.275 80 P C -0.324 176.968 177.300 -0.014 0.000 1.266 80 P CA -0.460 62.626 63.100 -0.023 0.000 0.793 80 P CB 1.135 32.818 31.700 -0.029 0.000 1.074 81 A N 0.304 123.116 122.820 -0.014 0.000 1.898 81 A HA -0.029 4.347 4.320 0.094 0.000 0.214 81 A C 0.388 177.967 177.584 -0.009 0.000 1.183 81 A CA 1.173 53.204 52.037 -0.009 0.000 0.622 81 A CB -0.950 18.044 19.000 -0.010 0.000 0.824 81 A HN 0.633 nan 8.150 nan 0.000 0.444 82 D N -0.956 119.435 120.400 -0.014 0.000 2.373 82 D HA 0.490 5.186 4.640 0.094 0.000 0.227 82 D C 0.426 176.717 176.300 -0.016 0.000 1.091 82 D CA 1.109 55.100 54.000 -0.014 0.000 0.840 82 D CB 1.005 41.794 40.800 -0.019 0.000 1.060 82 D HN 0.652 nan 8.370 nan 0.000 0.502 83 G N 3.147 111.941 108.800 -0.009 0.000 2.829 83 G HA2 -0.154 3.862 3.960 0.094 0.000 0.628 83 G HA3 -0.154 3.862 3.960 0.094 0.000 0.628 83 G C -2.681 172.218 174.900 -0.003 0.000 1.412 83 G CA -1.275 43.821 45.100 -0.007 0.000 0.864 83 G HN 0.383 nan 8.290 nan 0.000 0.544 84 P HA 0.316 nan 4.420 nan 0.000 0.274 84 P C 0.443 177.746 177.300 0.005 0.000 1.237 84 P CA -0.493 62.615 63.100 0.014 0.000 0.793 84 P CB 0.631 32.345 31.700 0.023 0.000 0.977 85 M N 2.201 121.811 119.600 0.016 0.000 2.260 85 M HA -0.032 4.504 4.480 0.094 0.000 0.348 85 M C 0.661 176.974 176.300 0.020 0.000 1.342 85 M CA 0.586 55.891 55.300 0.009 0.000 1.040 85 M CB -0.001 32.604 32.600 0.009 0.000 1.810 85 M HN 0.219 nan 8.290 nan 0.000 0.453 86 R N 4.229 124.738 120.500 0.015 0.000 3.701 86 R HA 0.137 4.533 4.340 0.094 0.000 0.210 86 R C 0.901 177.242 176.300 0.068 0.000 1.598 86 R CA -0.551 55.566 56.100 0.027 0.000 1.427 86 R CB -0.437 29.859 30.300 -0.006 0.000 1.339 86 R HN 0.892 nan 8.270 nan 0.000 0.720 87 C N 0.522 119.848 119.300 0.042 0.000 2.398 87 C HA -0.152 4.364 4.460 0.094 0.000 0.276 87 C C 2.228 177.224 174.990 0.009 0.000 1.222 87 C CA 0.550 59.606 59.018 0.063 0.000 1.746 87 C CB -0.520 27.205 27.740 -0.025 0.000 2.039 87 C HN 0.702 nan 8.230 nan 0.000 0.470 88 L N -0.454 120.721 121.223 -0.081 0.000 2.552 88 L HA -0.018 4.378 4.340 0.094 0.000 0.227 88 L C 2.196 179.019 176.870 -0.078 0.000 1.146 88 L CA 0.490 55.208 54.840 -0.203 0.000 0.858 88 L CB -0.535 41.336 42.059 -0.314 0.000 0.969 88 L HN 0.297 nan 8.230 nan 0.000 0.451 89 F N -0.145 119.715 119.950 -0.150 0.000 2.234 89 F HA -0.123 4.460 4.527 0.093 0.000 0.296 89 F C 2.174 177.876 175.800 -0.163 0.000 1.089 89 F CA 1.037 58.960 58.000 -0.128 0.000 1.343 89 F CB -0.203 38.739 39.000 -0.097 0.000 1.040 89 F HN 0.026 nan 8.300 nan 0.000 0.498 90 C N -0.806 118.330 119.300 -0.274 0.000 2.558 90 C HA 0.146 4.662 4.460 0.094 0.000 0.288 90 C C 0.487 175.172 174.990 -0.508 0.000 1.338 90 C CA -0.134 58.596 59.018 -0.480 0.000 1.760 90 C CB -1.010 26.430 27.740 -0.500 0.000 2.159 90 C HN 0.204 nan 8.230 nan 0.000 0.518 91 H N 2.031 120.974 119.070 -0.212 0.000 2.690 91 H HA 0.275 4.878 4.556 0.078 0.000 0.280 91 H C -0.353 174.770 175.328 -0.342 0.000 1.138 91 H CA -0.182 55.723 56.048 -0.239 0.000 1.241 91 H CB 0.430 30.053 29.762 -0.231 0.000 1.394 91 H HN 0.204 nan 8.280 nan 0.000 0.489 92 K N 2.295 122.577 120.400 -0.196 0.000 2.355 92 K HA 0.127 4.503 4.320 0.094 0.000 0.270 92 K C 0.359 176.793 176.600 -0.275 0.000 1.003 92 K CA -0.228 55.917 56.287 -0.237 0.000 0.957 92 K CB 0.480 32.910 32.500 -0.117 0.000 0.939 92 K HN 0.302 nan 8.250 nan 0.000 0.482 93 F N 1.708 121.510 119.950 -0.246 0.000 2.506 93 F HA 0.015 4.602 4.527 0.100 0.000 0.351 93 F C 1.562 177.349 175.800 -0.022 0.000 1.136 93 F CA 0.226 58.053 58.000 -0.288 0.000 1.298 93 F CB 0.505 39.192 39.000 -0.522 0.000 1.145 93 F HN 0.214 nan 8.300 nan 0.000 0.593 94 K N 1.727 122.372 120.400 0.408 0.000 2.140 94 K HA 0.395 4.772 4.320 0.094 0.000 0.237 94 K C 0.269 177.110 176.600 0.400 0.000 1.045 94 K CA -0.614 55.878 56.287 0.341 0.000 0.896 94 K CB 0.240 32.920 32.500 0.300 0.000 1.122 94 K HN 0.606 nan 8.250 nan 0.000 0.503 95 L N -0.890 120.488 121.223 0.258 0.000 4.040 95 L HA -0.231 4.165 4.340 0.094 0.000 0.410 95 L C -0.321 176.684 176.870 0.226 0.000 1.187 95 L CA 0.426 55.400 54.840 0.224 0.000 0.956 95 L CB -1.490 40.711 42.059 0.238 0.000 2.022 95 L HN 0.601 nan 8.230 nan 0.000 0.897 96 E N -0.667 119.658 120.200 0.208 0.000 2.222 96 E HA 0.693 5.099 4.350 0.094 0.000 0.267 96 E C -0.626 176.083 176.600 0.181 0.000 0.963 96 E CA -0.467 56.061 56.400 0.213 0.000 0.837 96 E CB 2.252 32.089 29.700 0.229 0.000 1.183 96 E HN 0.286 nan 8.360 nan 0.000 0.403 97 H N 0.000 119.140 119.070 0.117 0.000 2.539 97 H HA 0.000 4.613 4.556 0.095 0.000 0.296 97 H CA 0.000 56.099 56.048 0.085 0.000 1.023 97 H CB 0.000 29.800 29.762 0.063 0.000 1.292 97 H HN 0.000 nan 8.280 nan 0.000 0.496