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 3i8g_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 R N 0.196 120.713 120.500 0.028 0.000 2.084 3 R HA 0.119 4.459 4.340 0.000 0.000 0.209 3 R C 2.007 178.329 176.300 0.036 0.000 1.173 3 R CA 1.186 57.307 56.100 0.034 0.000 1.053 3 R CB -0.094 30.224 30.300 0.030 0.000 0.948 3 R HN 0.343 nan 8.270 nan 0.000 0.460 4 K N 1.133 121.550 120.400 0.029 0.000 1.987 4 K HA -0.090 4.230 4.320 0.000 0.000 0.216 4 K C 1.724 178.342 176.600 0.029 0.000 1.051 4 K CA 2.246 58.548 56.287 0.026 0.000 0.942 4 K CB -0.645 31.867 32.500 0.020 0.000 0.722 4 K HN 0.260 nan 8.250 nan 0.000 0.444 5 A N 0.321 123.158 122.820 0.028 0.000 2.186 5 A HA -0.117 4.203 4.320 0.000 0.000 0.219 5 A C 2.195 179.805 177.584 0.043 0.000 1.159 5 A CA 1.438 53.493 52.037 0.030 0.000 0.680 5 A CB -0.582 18.434 19.000 0.026 0.000 0.787 5 A HN 0.418 nan 8.150 nan 0.000 0.467 6 L N -0.338 120.916 121.223 0.052 0.000 2.102 6 L HA 0.030 4.370 4.340 0.000 0.000 0.202 6 L C 2.289 179.216 176.870 0.094 0.000 1.076 6 L CA 1.180 56.069 54.840 0.080 0.000 0.761 6 L CB -0.222 41.885 42.059 0.081 0.000 0.921 6 L HN 0.632 nan 8.230 nan 0.000 0.444 7 I N -3.266 117.344 120.570 0.068 0.000 3.241 7 I HA -0.141 4.029 4.170 0.000 0.000 0.280 7 I C 1.650 177.781 176.117 0.022 0.000 1.320 7 I CA 0.733 62.061 61.300 0.047 0.000 1.413 7 I CB -0.271 37.749 38.000 0.034 0.000 1.060 7 I HN 0.167 nan 8.210 nan 0.000 0.500 8 E N 2.025 122.244 120.200 0.032 0.000 2.285 8 E HA -0.037 4.313 4.350 0.000 0.000 0.194 8 E C 1.703 178.311 176.600 0.014 0.000 0.997 8 E CA 0.980 57.392 56.400 0.019 0.000 0.845 8 E CB 0.076 29.790 29.700 0.024 0.000 0.782 8 E HN 0.588 nan 8.360 nan 0.000 0.491 9 K N -1.043 119.376 120.400 0.032 0.000 2.354 9 K HA 0.286 4.606 4.320 0.000 0.000 0.194 9 K C 1.705 178.268 176.600 -0.062 0.000 1.038 9 K CA 0.496 56.800 56.287 0.028 0.000 1.052 9 K CB 0.674 33.238 32.500 0.107 0.000 0.861 9 K HN -0.001 nan 8.250 nan 0.000 0.535 10 A N 1.638 124.390 122.820 -0.113 0.000 1.968 10 A HA -0.135 4.185 4.320 0.000 0.000 0.217 10 A C 2.055 179.519 177.584 -0.200 0.000 1.169 10 A CA 1.584 53.436 52.037 -0.308 0.000 0.638 10 A CB -0.046 18.823 19.000 -0.218 0.000 0.812 10 A HN 0.055 nan 8.150 nan 0.000 0.446 11 K N -0.097 120.242 120.400 -0.102 0.000 2.308 11 K HA 0.124 4.444 4.320 0.000 0.000 0.197 11 K C 1.948 178.514 176.600 -0.056 0.000 1.049 11 K CA 0.807 57.052 56.287 -0.070 0.000 0.991 11 K CB -0.254 32.221 32.500 -0.041 0.000 0.836 11 K HN 0.346 nan 8.250 nan 0.000 0.500 12 R N 0.945 121.417 120.500 -0.047 0.000 2.096 12 R HA -0.078 4.262 4.340 0.000 0.000 0.235 12 R C -0.310 175.968 176.300 -0.037 0.000 1.127 12 R CA 1.687 57.768 56.100 -0.031 0.000 0.968 12 R CB -0.934 29.356 30.300 -0.016 0.000 0.861 12 R HN 0.338 nan 8.270 nan 0.000 0.440 13 T N -0.466 114.057 114.554 -0.052 0.000 2.797 13 T HA -0.143 4.207 4.350 0.000 0.000 0.451 13 T C -1.903 172.780 174.700 -0.027 0.000 0.776 13 T CA 0.387 62.459 62.100 -0.047 0.000 2.987 13 T CB -0.922 67.903 68.868 -0.071 0.000 1.333 13 T HN 0.435 nan 8.240 nan 0.000 0.423 14 P HA 0.328 nan 4.420 nan 0.000 0.172 14 P C 0.236 177.505 177.300 -0.052 0.000 1.002 14 P CA -0.128 62.949 63.100 -0.038 0.000 0.826 14 P CB 0.274 31.948 31.700 -0.044 0.000 0.751 15 K N 0.469 120.820 120.400 -0.083 0.000 2.539 15 K HA -0.127 4.193 4.320 0.000 0.000 0.271 15 K C -0.637 175.926 176.600 -0.062 0.000 1.004 15 K CA 0.310 56.493 56.287 -0.174 0.000 1.117 15 K CB -1.421 31.027 32.500 -0.086 0.000 0.815 15 K HN 0.104 nan 8.250 nan 0.000 0.481 16 F N 2.468 122.429 119.950 0.017 0.000 1.953 16 F HA -0.312 4.215 4.527 0.000 0.000 0.174 16 F C 1.370 177.183 175.800 0.022 0.000 0.999 16 F CA 1.480 59.491 58.000 0.018 0.000 0.691 16 F CB -0.775 38.237 39.000 0.020 0.000 0.923 16 F HN 0.729 nan 8.300 nan 0.000 0.748 17 K N 0.661 121.161 120.400 0.167 0.000 2.242 17 K HA -0.221 4.099 4.320 0.000 0.000 0.206 17 K C 1.457 178.125 176.600 0.113 0.000 1.045 17 K CA 2.094 58.443 56.287 0.104 0.000 0.930 17 K CB -0.558 31.985 32.500 0.072 0.000 0.726 17 K HN 0.560 nan 8.250 nan 0.000 0.462 18 V N -0.169 119.830 119.914 0.141 0.000 2.343 18 V HA -0.165 3.955 4.120 0.000 0.000 0.247 18 V C 1.791 177.962 176.094 0.128 0.000 1.051 18 V CA 1.373 63.736 62.300 0.106 0.000 1.036 18 V CB -0.880 30.984 31.823 0.068 0.000 0.654 18 V HN 0.255 nan 8.190 nan 0.000 0.451 19 R N 1.583 122.184 120.500 0.168 0.000 2.526 19 R HA 0.378 4.718 4.340 0.000 0.000 0.223 19 R C 0.594 177.025 176.300 0.217 0.000 1.250 19 R CA 0.541 56.758 56.100 0.196 0.000 1.227 19 R CB -0.411 30.014 30.300 0.208 0.000 1.109 19 R HN 0.576 nan 8.270 nan 0.000 0.499 20 A N 1.379 124.295 122.820 0.159 0.000 2.801 20 A HA 0.260 4.580 4.320 0.000 0.000 0.344 20 A C -0.416 177.220 177.584 0.087 0.000 1.322 20 A CA -0.828 51.253 52.037 0.074 0.000 0.913 20 A CB -0.208 18.812 19.000 0.033 0.000 1.140 20 A HN 0.354 nan 8.150 nan 0.000 0.487 21 Y N 0.152 120.468 120.300 0.026 0.000 2.408 21 Y HA 0.739 5.289 4.550 0.000 0.000 0.324 21 Y C 0.861 176.774 175.900 0.022 0.000 1.302 21 Y CA -0.516 57.597 58.100 0.021 0.000 1.384 21 Y CB -0.306 38.165 38.460 0.019 0.000 1.367 21 Y HN 0.388 nan 8.280 nan 0.000 0.525 22 T N -0.547 114.044 114.554 0.062 0.000 2.889 22 T HA 0.562 4.912 4.350 0.000 0.000 0.340 22 T C -0.499 174.175 174.700 -0.043 0.000 1.145 22 T CA -0.516 61.569 62.100 -0.026 0.000 0.986 22 T CB 0.461 69.361 68.868 0.053 0.000 1.461 22 T HN 0.938 nan 8.240 nan 0.000 0.541 23 R N -0.958 119.553 120.500 0.019 0.000 4.963 23 R HA 0.184 4.524 4.340 0.000 0.000 0.301 23 R C -0.697 175.633 176.300 0.050 0.000 0.836 23 R CA -0.189 55.944 56.100 0.055 0.000 1.344 23 R CB -0.611 29.677 30.300 -0.021 0.000 1.336 23 R HN 1.121 nan 8.270 nan 0.000 0.587 24 C N 3.598 122.945 119.300 0.079 0.000 2.522 24 C HA 0.141 4.601 4.460 0.000 0.000 0.394 24 C C 1.428 176.453 174.990 0.058 0.000 1.359 24 C CA 0.564 59.631 59.018 0.081 0.000 1.667 24 C CB -0.236 27.554 27.740 0.083 0.000 2.595 24 C HN 0.594 nan 8.230 nan 0.000 0.604 25 V N 6.360 126.310 119.914 0.059 0.000 3.578 25 V HA 0.138 4.258 4.120 0.000 0.000 0.290 25 V C 2.166 178.284 176.094 0.040 0.000 1.376 25 V CA 0.945 63.270 62.300 0.042 0.000 1.083 25 V CB -1.030 30.815 31.823 0.038 0.000 0.911 25 V HN 0.935 nan 8.190 nan 0.000 0.433 26 R N 0.478 121.006 120.500 0.046 0.000 2.156 26 R HA 0.091 4.431 4.340 0.000 0.000 0.207 26 R C 1.003 177.322 176.300 0.032 0.000 1.040 26 R CA 1.317 57.439 56.100 0.036 0.000 1.013 26 R CB 0.584 30.904 30.300 0.034 0.000 0.931 26 R HN 0.661 nan 8.270 nan 0.000 0.465 27 C N -3.588 115.735 119.300 0.038 0.000 3.307 27 C HA 0.742 5.202 4.460 0.000 0.000 0.350 27 C C 1.827 176.843 174.990 0.043 0.000 1.549 27 C CA -0.423 58.617 59.018 0.036 0.000 1.396 27 C CB 1.009 28.771 27.740 0.035 0.000 1.970 27 C HN 0.331 nan 8.230 nan 0.000 0.441 28 G N -0.058 108.768 108.800 0.044 0.000 2.575 28 G HA2 0.147 4.107 3.960 0.000 0.000 0.215 28 G HA3 0.147 4.107 3.960 0.000 0.000 0.215 28 G C 0.475 175.415 174.900 0.068 0.000 1.262 28 G CA 0.929 46.062 45.100 0.054 0.000 0.807 28 G HN 1.200 nan 8.290 nan 0.000 0.567 29 R N -0.481 120.058 120.500 0.065 0.000 1.868 29 R HA -0.103 4.237 4.340 0.000 0.000 0.335 29 R C 0.638 176.998 176.300 0.099 0.000 1.224 29 R CA 0.659 56.802 56.100 0.073 0.000 1.206 29 R CB -0.843 29.500 30.300 0.073 0.000 3.358 29 R HN 0.595 nan 8.270 nan 0.000 0.492 30 A N 4.532 127.412 122.820 0.099 0.000 2.465 30 A HA 0.312 4.632 4.320 0.000 0.000 0.255 30 A C 0.379 178.020 177.584 0.095 0.000 1.274 30 A CA 0.154 52.275 52.037 0.140 0.000 0.920 30 A CB 0.321 19.387 19.000 0.109 0.000 1.033 30 A HN 0.513 nan 8.150 nan 0.000 0.516 31 R N -0.595 119.946 120.500 0.069 0.000 2.774 31 R HA 0.408 4.748 4.340 0.000 0.000 0.272 31 R C -0.295 176.030 176.300 0.041 0.000 1.000 31 R CA 0.102 56.228 56.100 0.043 0.000 0.906 31 R CB 1.610 31.925 30.300 0.025 0.000 1.227 31 R HN 0.662 nan 8.270 nan 0.000 0.468 32 S N -0.727 114.978 115.700 0.009 0.000 3.292 32 S HA -0.128 4.342 4.470 0.000 0.000 0.360 32 S C -0.478 174.128 174.600 0.010 0.000 0.930 32 S CA 0.212 58.399 58.200 -0.022 0.000 1.317 32 S CB -1.599 61.614 63.200 0.021 0.000 0.920 32 S HN 0.304 nan 8.310 nan 0.000 0.540 33 V N 2.919 122.817 119.914 -0.027 0.000 2.540 33 V HA 0.533 4.653 4.120 0.000 0.000 0.302 33 V C -0.251 175.848 176.094 0.008 0.000 1.035 33 V CA -1.071 61.282 62.300 0.087 0.000 0.873 33 V CB 1.296 33.185 31.823 0.110 0.000 0.992 33 V HN 0.538 nan 8.190 nan 0.000 0.428 34 Y N 4.519 124.906 120.300 0.145 0.000 2.504 34 Y HA 0.295 4.845 4.550 0.000 0.000 0.351 34 Y C 1.794 177.829 175.900 0.225 0.000 0.988 34 Y CA -0.869 57.355 58.100 0.206 0.000 1.239 34 Y CB 0.494 39.146 38.460 0.320 0.000 1.128 34 Y HN 0.701 nan 8.280 nan 0.000 0.525 35 R N 1.122 121.760 120.500 0.231 0.000 2.134 35 R HA -0.330 4.010 4.340 0.000 0.000 0.248 35 R C 1.684 178.105 176.300 0.202 0.000 1.143 35 R CA 2.253 58.454 56.100 0.168 0.000 0.957 35 R CB -1.088 29.276 30.300 0.105 0.000 0.867 35 R HN 0.569 nan 8.270 nan 0.000 0.441 36 F N 1.095 121.084 119.950 0.064 0.000 2.120 36 F HA -0.161 4.366 4.527 0.000 0.000 0.300 36 F C 1.606 177.287 175.800 -0.199 0.000 1.095 36 F CA 1.301 59.240 58.000 -0.101 0.000 1.249 36 F CB -0.165 38.728 39.000 -0.177 0.000 0.995 36 F HN -0.045 nan 8.300 nan 0.000 0.480 37 F N -0.440 119.805 119.950 0.493 0.000 2.437 37 F HA 0.303 4.830 4.527 0.000 0.000 0.288 37 F C 2.160 178.058 175.800 0.163 0.000 1.085 37 F CA 0.912 59.103 58.000 0.318 0.000 1.430 37 F CB -0.594 38.538 39.000 0.219 0.000 1.120 37 F HN 0.027 nan 8.300 nan 0.000 0.556 38 G N 1.210 110.217 108.800 0.346 0.000 2.136 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 38 G C -0.141 174.876 174.900 0.196 0.000 0.989 38 G CA 0.105 45.328 45.100 0.205 0.000 0.682 38 G HN 0.261 nan 8.290 nan 0.000 0.522 39 L N 0.059 121.435 121.223 0.254 0.000 2.354 39 L HA 0.613 4.953 4.340 0.000 0.000 0.269 39 L C 1.574 178.565 176.870 0.202 0.000 1.005 39 L CA -1.081 53.853 54.840 0.157 0.000 0.819 39 L CB 1.782 43.870 42.059 0.048 0.000 1.311 39 L HN 0.471 nan 8.230 nan 0.000 0.423 40 C N 0.567 119.951 119.300 0.140 0.000 2.640 40 C HA 0.266 4.726 4.460 0.000 0.000 0.330 40 C C 2.064 177.159 174.990 0.175 0.000 1.416 40 C CA -0.436 58.683 59.018 0.169 0.000 2.396 40 C CB 0.454 28.255 27.740 0.102 0.000 2.330 40 C HN 1.059 nan 8.230 nan 0.000 0.704 41 R N 0.438 121.072 120.500 0.224 0.000 2.127 41 R HA -0.075 4.265 4.340 0.000 0.000 0.238 41 R C 1.536 177.857 176.300 0.034 0.000 1.134 41 R CA 1.910 58.128 56.100 0.196 0.000 0.975 41 R CB -0.380 30.038 30.300 0.196 0.000 0.865 41 R HN 0.696 nan 8.270 nan 0.000 0.447 42 I N 0.813 121.404 120.570 0.036 0.000 2.339 42 I HA -0.136 4.034 4.170 0.000 0.000 0.245 42 I C 2.401 178.505 176.117 -0.021 0.000 1.096 42 I CA 0.400 61.706 61.300 0.009 0.000 1.408 42 I CB -1.116 36.899 38.000 0.025 0.000 1.092 42 I HN 0.304 nan 8.210 nan 0.000 0.423 43 C N 1.345 120.637 119.300 -0.014 0.000 2.393 43 C HA -0.201 4.259 4.460 0.000 0.000 0.276 43 C C 2.892 177.822 174.990 -0.099 0.000 1.215 43 C CA 1.302 60.302 59.018 -0.031 0.000 1.743 43 C CB -1.357 26.382 27.740 -0.002 0.000 2.044 43 C HN 0.618 nan 8.230 nan 0.000 0.464 44 L N 2.347 123.466 121.223 -0.172 0.000 2.012 44 L HA -0.118 4.222 4.340 0.000 0.000 0.210 44 L C 2.517 179.173 176.870 -0.356 0.000 1.073 44 L CA 2.457 57.082 54.840 -0.359 0.000 0.748 44 L CB -1.331 40.360 42.059 -0.614 0.000 0.891 44 L HN 0.337 nan 8.230 nan 0.000 0.431 45 R N -0.168 120.166 120.500 -0.277 0.000 2.119 45 R HA -0.252 4.088 4.340 0.000 0.000 0.246 45 R C 2.056 178.197 176.300 -0.265 0.000 1.146 45 R CA 2.215 58.162 56.100 -0.255 0.000 0.962 45 R CB -0.379 29.872 30.300 -0.080 0.000 0.863 45 R HN 0.696 nan 8.270 nan 0.000 0.442 46 E N 0.547 120.684 120.200 -0.104 0.000 1.996 46 E HA -0.201 4.149 4.350 0.000 0.000 0.197 46 E C 2.139 178.693 176.600 -0.077 0.000 1.002 46 E CA 1.780 58.177 56.400 -0.005 0.000 0.840 46 E CB -0.323 29.379 29.700 0.003 0.000 0.786 46 E HN 0.270 nan 8.360 nan 0.000 0.469 47 L N 0.950 122.114 121.223 -0.098 0.000 2.054 47 L HA -0.351 3.989 4.340 0.000 0.000 0.220 47 L C 2.625 179.410 176.870 -0.143 0.000 1.081 47 L CA 1.348 56.133 54.840 -0.092 0.000 0.780 47 L CB -0.898 41.103 42.059 -0.096 0.000 0.893 47 L HN 0.240 nan 8.230 nan 0.000 0.438 48 A N -0.565 122.085 122.820 -0.283 0.000 1.940 48 A HA -0.274 4.046 4.320 0.000 0.000 0.221 48 A C 2.042 179.449 177.584 -0.295 0.000 1.190 48 A CA 2.234 54.057 52.037 -0.358 0.000 0.647 48 A CB -0.844 17.826 19.000 -0.550 0.000 0.821 48 A HN 0.568 nan 8.150 nan 0.000 0.457 49 H N -1.320 117.717 119.070 -0.054 0.000 2.525 49 H HA 0.112 4.668 4.556 0.000 0.000 0.275 49 H C 1.326 176.640 175.328 -0.024 0.000 0.984 49 H CA 0.972 56.999 56.048 -0.034 0.000 1.264 49 H CB 0.053 29.796 29.762 -0.032 0.000 1.432 49 H HN 0.336 nan 8.280 nan 0.000 0.549 50 K N 0.329 120.763 120.400 0.057 0.000 2.459 50 K HA 0.045 4.365 4.320 0.000 0.000 0.193 50 K C 1.300 177.910 176.600 0.016 0.000 1.030 50 K CA 0.606 56.913 56.287 0.034 0.000 1.026 50 K CB 0.263 32.773 32.500 0.017 0.000 0.809 50 K HN 0.516 nan 8.250 nan 0.000 0.504 51 G N 1.340 110.142 108.800 0.002 0.000 2.267 51 G HA2 -0.352 3.608 3.960 0.000 0.000 0.257 51 G HA3 -0.352 3.608 3.960 0.000 0.000 0.257 51 G C 0.487 175.392 174.900 0.007 0.000 0.998 51 G CA 0.400 45.502 45.100 0.005 0.000 0.620 51 G HN 0.457 nan 8.290 nan 0.000 0.529 52 Q N 0.002 119.804 119.800 0.004 0.000 2.294 52 Q HA 0.448 4.788 4.340 0.000 0.000 0.207 52 Q C 0.161 176.182 176.000 0.034 0.000 0.887 52 Q CA 0.389 56.203 55.803 0.018 0.000 0.987 52 Q CB -0.186 28.560 28.738 0.014 0.000 1.101 52 Q HN 0.571 nan 8.270 nan 0.000 0.447 53 L N 0.804 122.049 121.223 0.038 0.000 2.492 53 L HA 0.341 4.681 4.340 0.000 0.000 0.259 53 L C -2.492 174.443 176.870 0.108 0.000 1.229 53 L CA -1.970 52.926 54.840 0.095 0.000 0.903 53 L CB 1.397 43.454 42.059 -0.003 0.000 1.114 53 L HN -0.066 nan 8.230 nan 0.000 0.494 54 P HA 0.041 nan 4.420 nan 0.000 0.260 54 P C 1.051 178.413 177.300 0.103 0.000 1.172 54 P CA 1.194 64.349 63.100 0.091 0.000 0.760 54 P CB 0.772 32.522 31.700 0.083 0.000 0.773 55 G N 1.476 110.316 108.800 0.066 0.000 2.267 55 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 55 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 55 G C 0.199 175.125 174.900 0.043 0.000 0.998 55 G CA 0.046 45.179 45.100 0.055 0.000 0.620 55 G HN 0.548 nan 8.290 nan 0.000 0.529 56 V N 1.186 121.133 119.914 0.055 0.000 2.583 56 V HA 0.741 4.861 4.120 0.000 0.000 0.287 56 V C 0.644 176.728 176.094 -0.017 0.000 1.051 56 V CA 0.431 62.739 62.300 0.012 0.000 1.010 56 V CB 1.444 33.259 31.823 -0.014 0.000 0.988 56 V HN 0.671 nan 8.190 nan 0.000 0.478 57 R N 2.352 122.839 120.500 -0.023 0.000 2.733 57 R HA 0.339 4.679 4.340 0.000 0.000 0.272 57 R C -0.969 175.339 176.300 0.012 0.000 1.029 57 R CA -1.029 55.068 56.100 -0.005 0.000 0.888 57 R CB 1.211 31.519 30.300 0.013 0.000 1.251 57 R HN 0.452 nan 8.270 nan 0.000 0.464 58 K N 1.741 122.163 120.400 0.037 0.000 2.315 58 K HA 0.118 4.438 4.320 0.000 0.000 0.281 58 K C -0.948 175.704 176.600 0.086 0.000 1.086 58 K CA 0.260 56.585 56.287 0.063 0.000 1.042 58 K CB 0.303 32.844 32.500 0.069 0.000 0.949 58 K HN 0.577 nan 8.250 nan 0.000 0.450 59 A N 3.708 126.599 122.820 0.119 0.000 2.457 59 A HA 0.191 4.511 4.320 0.000 0.000 0.298 59 A C -0.075 177.687 177.584 0.297 0.000 1.288 59 A CA -0.082 52.083 52.037 0.213 0.000 0.956 59 A CB 0.057 19.217 19.000 0.267 0.000 1.135 59 A HN 0.528 nan 8.150 nan 0.000 0.535 60 S N 1.639 117.494 115.700 0.258 0.000 2.509 60 S HA 0.784 5.254 4.470 0.000 0.000 0.297 60 S C -0.587 174.236 174.600 0.372 0.000 1.118 60 S CA -0.326 57.997 58.200 0.205 0.000 1.074 60 S CB 0.923 64.185 63.200 0.104 0.000 1.038 60 S HN 1.180 nan 8.310 nan 0.000 0.498 61 W N 0.000 121.302 121.300 0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.003 0.000 1.226 61 W CB 0.000 29.462 29.460 0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535