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 2rji_1_B DATA FIRST_RESID 3 DATA SEQUENCE STTKELIKKL AEINKcENEI SAKYcDHMIH XXXPLKTcTK EKTRNLccAV DATA SEQUENCE SDYcMSYFTY DSEEYYDcTK REFDDPSYTc FR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.573 174.600 -0.045 0.000 1.055 3 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 3 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 4 T N 1.804 116.346 114.554 -0.019 0.000 2.708 4 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 4 T C 1.816 176.512 174.700 -0.008 0.000 1.037 4 T CA 2.406 64.504 62.100 -0.003 0.000 1.146 4 T CB -0.662 68.219 68.868 0.020 0.000 0.865 4 T HN 0.541 nan 8.240 nan 0.000 0.435 5 T N 2.663 117.207 114.554 -0.018 0.000 2.665 5 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 5 T C 2.032 176.689 174.700 -0.072 0.000 1.035 5 T CA 1.087 63.142 62.100 -0.075 0.000 1.151 5 T CB -0.184 68.625 68.868 -0.097 0.000 0.862 5 T HN 0.379 nan 8.240 nan 0.000 0.438 6 K N 1.014 121.374 120.400 -0.066 0.000 2.057 6 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 6 K C 2.284 178.882 176.600 -0.004 0.000 1.049 6 K CA 0.954 57.202 56.287 -0.064 0.000 0.931 6 K CB -0.310 32.029 32.500 -0.269 0.000 0.714 6 K HN 0.308 nan 8.250 nan 0.000 0.440 7 E N 1.288 121.474 120.200 -0.024 0.000 2.077 7 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 7 E C 2.079 178.686 176.600 0.012 0.000 0.989 7 E CA 0.629 57.026 56.400 -0.005 0.000 0.800 7 E CB -0.474 29.221 29.700 -0.008 0.000 0.746 7 E HN 0.179 nan 8.360 nan 0.000 0.452 8 L N 0.835 122.063 121.223 0.008 0.000 1.989 8 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 8 L C 2.079 178.963 176.870 0.024 0.000 1.071 8 L CA 1.550 56.403 54.840 0.022 0.000 0.749 8 L CB -0.562 41.517 42.059 0.033 0.000 0.890 8 L HN 0.025 nan 8.230 nan 0.000 0.431 9 I N -0.118 120.452 120.570 0.001 0.000 2.163 9 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 9 I C 2.640 178.797 176.117 0.067 0.000 1.085 9 I CA 1.340 62.660 61.300 0.034 0.000 1.347 9 I CB -1.586 36.454 38.000 0.067 0.000 1.044 9 I HN 0.226 nan 8.210 nan 0.000 0.408 10 K N 0.325 120.772 120.400 0.077 0.000 2.097 10 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 10 K C 2.117 178.739 176.600 0.037 0.000 1.049 10 K CA 1.274 57.594 56.287 0.055 0.000 0.933 10 K CB -0.442 32.083 32.500 0.041 0.000 0.717 10 K HN 0.237 nan 8.250 nan 0.000 0.442 11 K N 0.762 121.182 120.400 0.033 0.000 2.062 11 K HA 0.147 4.467 4.320 -0.001 0.000 0.205 11 K C 1.982 178.603 176.600 0.034 0.000 1.051 11 K CA 1.121 57.425 56.287 0.028 0.000 0.941 11 K CB -0.492 32.023 32.500 0.025 0.000 0.719 11 K HN 0.165 nan 8.250 nan 0.000 0.440 12 L N -0.008 121.242 121.223 0.045 0.000 2.079 12 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 12 L C 2.295 179.196 176.870 0.052 0.000 1.081 12 L CA 1.434 56.306 54.840 0.053 0.000 0.752 12 L CB -0.525 41.579 42.059 0.074 0.000 0.896 12 L HN 0.241 nan 8.230 nan 0.000 0.433 13 A N -0.598 122.254 122.820 0.053 0.000 1.902 13 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 13 A C 2.281 179.886 177.584 0.035 0.000 1.181 13 A CA 1.885 53.952 52.037 0.050 0.000 0.623 13 A CB -0.484 18.543 19.000 0.045 0.000 0.818 13 A HN 0.474 nan 8.150 nan 0.000 0.443 14 E N -0.381 119.836 120.200 0.028 0.000 2.072 14 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 14 E C 1.888 178.500 176.600 0.020 0.000 0.985 14 E CA 1.227 57.639 56.400 0.020 0.000 0.801 14 E CB -0.149 29.560 29.700 0.015 0.000 0.750 14 E HN 0.691 nan 8.360 nan 0.000 0.452 15 I N 0.924 121.508 120.570 0.023 0.000 2.277 15 I HA -0.175 3.995 4.170 -0.001 0.000 0.243 15 I C 1.796 177.925 176.117 0.021 0.000 1.094 15 I CA 0.709 62.021 61.300 0.020 0.000 1.393 15 I CB -0.138 37.874 38.000 0.020 0.000 1.078 15 I HN 0.049 nan 8.210 nan 0.000 0.417 16 N N 0.342 119.059 118.700 0.028 0.000 2.415 16 N HA 0.058 4.797 4.740 -0.001 0.000 0.174 16 N C 0.520 176.049 175.510 0.032 0.000 1.048 16 N CA 0.156 53.223 53.050 0.029 0.000 0.895 16 N CB 0.180 38.688 38.487 0.035 0.000 1.036 16 N HN 0.200 nan 8.380 nan 0.000 0.449 17 K N -0.588 119.834 120.400 0.037 0.000 1.939 17 K HA -0.236 4.084 4.320 -0.001 0.000 0.165 17 K C -0.256 176.374 176.600 0.049 0.000 1.508 17 K CA 1.531 57.841 56.287 0.039 0.000 0.525 17 K CB -1.130 31.387 32.500 0.028 0.000 0.615 17 K HN 0.159 nan 8.250 nan 0.000 0.888 18 c N 1.819 120.445 118.600 0.043 0.000 2.336 18 c HA 0.253 4.823 4.570 -0.001 0.000 0.332 18 c C 1.965 176.076 174.090 0.035 0.000 1.375 18 c CA 0.324 56.682 56.329 0.049 0.000 1.785 18 c CB -1.302 41.238 42.510 0.049 0.000 2.407 18 c HN 0.702 nan 8.230 nan 0.000 0.562 19 E N 0.969 121.186 120.200 0.028 0.000 2.209 19 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 19 E C 0.895 177.503 176.600 0.012 0.000 0.993 19 E CA 0.901 57.312 56.400 0.018 0.000 0.819 19 E CB -0.199 29.509 29.700 0.014 0.000 0.745 19 E HN 0.713 nan 8.360 nan 0.000 0.477 20 N N 0.391 119.101 118.700 0.018 0.000 2.408 20 N HA 0.218 4.958 4.740 -0.001 0.000 0.257 20 N C 1.076 176.586 175.510 -0.001 0.000 1.064 20 N CA 0.893 53.945 53.050 0.004 0.000 0.952 20 N CB 1.311 39.802 38.487 0.007 0.000 1.093 20 N HN 0.409 nan 8.380 nan 0.000 0.490 21 E N 4.599 124.789 120.200 -0.018 0.000 2.077 21 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 21 E C 1.872 178.450 176.600 -0.036 0.000 0.989 21 E CA 1.195 57.585 56.400 -0.017 0.000 0.800 21 E CB -0.652 29.036 29.700 -0.020 0.000 0.746 21 E HN 0.811 nan 8.360 nan 0.000 0.452 22 I N 0.976 121.483 120.570 -0.105 0.000 2.163 22 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 22 I C 2.783 178.815 176.117 -0.141 0.000 1.085 22 I CA 1.691 62.848 61.300 -0.237 0.000 1.347 22 I CB -0.184 37.542 38.000 -0.456 0.000 1.044 22 I HN 0.209 nan 8.210 nan 0.000 0.408 23 S N 0.613 116.296 115.700 -0.028 0.000 2.368 23 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 23 S C 2.262 176.980 174.600 0.197 0.000 1.030 23 S CA 1.282 59.574 58.200 0.152 0.000 0.999 23 S CB -0.395 62.896 63.200 0.151 0.000 0.844 23 S HN 0.548 nan 8.310 nan 0.000 0.459 24 A N 1.795 124.680 122.820 0.109 0.000 1.877 24 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 24 A C 2.267 179.919 177.584 0.113 0.000 1.186 24 A CA 2.302 54.395 52.037 0.093 0.000 0.620 24 A CB -1.210 17.821 19.000 0.051 0.000 0.822 24 A HN 0.534 nan 8.150 nan 0.000 0.443 25 K N -1.154 119.324 120.400 0.129 0.000 2.026 25 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 25 K C 2.047 178.877 176.600 0.382 0.000 1.048 25 K CA 1.791 58.196 56.287 0.198 0.000 0.929 25 K CB -1.364 31.240 32.500 0.173 0.000 0.713 25 K HN 0.722 nan 8.250 nan 0.000 0.439 26 Y N 0.306 120.758 120.300 0.253 0.000 2.181 26 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 26 Y C 2.423 178.503 175.900 0.300 0.000 1.146 26 Y CA 1.452 59.767 58.100 0.357 0.000 1.164 26 Y CB -0.620 38.106 38.460 0.443 0.000 0.982 26 Y HN 0.333 nan 8.280 nan 0.000 0.515 27 c N 0.480 119.149 118.600 0.115 0.000 2.464 27 c HA -0.090 4.480 4.570 -0.001 0.000 0.278 27 c C 2.289 176.330 174.090 -0.081 0.000 1.375 27 c CA 0.863 57.154 56.329 -0.062 0.000 1.761 27 c CB -0.933 41.613 42.510 0.061 0.000 1.944 27 c HN 0.565 nan 8.230 nan 0.000 0.509 28 D N 0.219 120.603 120.400 -0.026 0.000 2.178 28 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 28 D C 1.643 177.832 176.300 -0.185 0.000 0.980 28 D CA 1.454 55.388 54.000 -0.109 0.000 0.842 28 D CB -0.341 40.380 40.800 -0.132 0.000 0.948 28 D HN 0.630 nan 8.370 nan 0.000 0.472 29 H N -0.773 118.262 119.070 -0.057 0.000 2.343 29 H HA 0.058 4.615 4.556 0.001 0.000 0.303 29 H C 1.837 177.090 175.328 -0.125 0.000 1.068 29 H CA 0.825 56.841 56.048 -0.053 0.000 1.359 29 H CB 0.006 29.768 29.762 0.000 0.000 1.402 29 H HN -0.043 nan 8.280 nan 0.000 0.515 30 M N 0.920 120.425 119.600 -0.159 0.000 2.213 30 M HA -0.057 4.423 4.480 -0.001 0.000 0.263 30 M C 1.410 177.462 176.300 -0.413 0.000 1.062 30 M CA 1.151 56.246 55.300 -0.342 0.000 1.105 30 M CB -0.320 31.890 32.600 -0.650 0.000 1.385 30 M HN 0.409 nan 8.290 nan 0.000 0.417 31 I N -2.068 118.299 120.570 -0.338 0.000 3.616 31 I HA 0.090 4.259 4.170 -0.001 0.000 0.306 31 I C -0.393 175.544 176.117 -0.300 0.000 1.232 31 I CA -0.165 60.912 61.300 -0.372 0.000 1.182 31 I CB -1.633 36.241 38.000 -0.211 0.000 1.007 31 I HN 0.379 nan 8.210 nan 0.000 0.479 37 L N 1.864 123.079 121.223 -0.014 0.000 3.186 37 L HA 0.277 4.617 4.340 -0.001 0.000 0.292 37 L C 1.259 178.132 176.870 0.005 0.000 1.303 37 L CA -0.463 54.372 54.840 -0.009 0.000 0.940 37 L CB 0.427 42.473 42.059 -0.021 0.000 1.358 37 L HN 0.167 nan 8.230 nan 0.000 0.581 38 K N -0.047 120.362 120.400 0.015 0.000 2.044 38 K HA 0.121 4.441 4.320 -0.001 0.000 0.204 38 K C 1.833 178.439 176.600 0.011 0.000 1.045 38 K CA 1.180 57.477 56.287 0.016 0.000 0.951 38 K CB -0.188 32.327 32.500 0.024 0.000 0.738 38 K HN 0.126 nan 8.250 nan 0.000 0.443 39 T N 0.733 115.294 114.554 0.012 0.000 2.937 39 T HA 0.034 4.384 4.350 -0.001 0.000 0.260 39 T C 1.216 175.913 174.700 -0.006 0.000 1.051 39 T CA 0.465 62.568 62.100 0.005 0.000 1.141 39 T CB 0.006 68.879 68.868 0.009 0.000 0.879 39 T HN 0.085 nan 8.240 nan 0.000 0.459 40 c N 2.026 120.619 118.600 -0.012 0.000 2.630 40 c HA 0.664 5.234 4.570 -0.001 0.000 0.346 40 c C 0.994 175.075 174.090 -0.014 0.000 1.245 40 c CA -1.297 55.020 56.329 -0.020 0.000 1.804 40 c CB 1.377 43.863 42.510 -0.040 0.000 2.279 40 c HN 0.572 nan 8.230 nan 0.000 0.498 41 T N -0.494 114.052 114.554 -0.014 0.000 2.903 41 T HA 0.095 4.444 4.350 -0.001 0.000 0.314 41 T C 0.899 175.593 174.700 -0.011 0.000 1.078 41 T CA -0.023 62.070 62.100 -0.010 0.000 1.114 41 T CB 0.490 69.352 68.868 -0.009 0.000 0.987 41 T HN 0.789 nan 8.240 nan 0.000 0.548 42 K N 0.813 121.207 120.400 -0.011 0.000 2.032 42 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 42 K C 2.313 178.908 176.600 -0.009 0.000 1.048 42 K CA 1.988 58.267 56.287 -0.013 0.000 0.927 42 K CB -0.221 32.270 32.500 -0.015 0.000 0.712 42 K HN 0.892 nan 8.250 nan 0.000 0.441 43 E N 0.605 120.801 120.200 -0.006 0.000 2.058 43 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 43 E C 1.967 178.568 176.600 0.002 0.000 0.997 43 E CA 1.731 58.130 56.400 -0.001 0.000 0.801 43 E CB -0.026 29.673 29.700 -0.001 0.000 0.746 43 E HN 0.224 nan 8.360 nan 0.000 0.450 44 K N -0.441 119.957 120.400 -0.004 0.000 2.097 44 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 44 K C 2.035 178.630 176.600 -0.010 0.000 1.049 44 K CA 1.857 58.139 56.287 -0.009 0.000 0.933 44 K CB -0.076 32.412 32.500 -0.020 0.000 0.717 44 K HN 0.094 nan 8.250 nan 0.000 0.442 45 T N 0.497 115.047 114.554 -0.007 0.000 2.746 45 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 45 T C 1.793 176.536 174.700 0.072 0.000 1.039 45 T CA 1.318 63.430 62.100 0.020 0.000 1.142 45 T CB -0.206 68.676 68.868 0.023 0.000 0.866 45 T HN 0.309 nan 8.240 nan 0.000 0.444 46 R N 1.068 121.589 120.500 0.035 0.000 2.073 46 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 46 R C 2.161 178.505 176.300 0.074 0.000 1.134 46 R CA 1.503 57.626 56.100 0.040 0.000 0.952 46 R CB -0.209 30.099 30.300 0.014 0.000 0.850 46 R HN 0.269 nan 8.270 nan 0.000 0.433 47 N N 0.796 119.530 118.700 0.058 0.000 2.166 47 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 47 N C 1.604 177.171 175.510 0.094 0.000 1.019 47 N CA 0.889 53.978 53.050 0.065 0.000 0.856 47 N CB -0.297 38.213 38.487 0.039 0.000 0.993 47 N HN 0.161 nan 8.380 nan 0.000 0.426 48 L N 0.484 121.764 121.223 0.095 0.000 2.056 48 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 48 L C 2.542 179.598 176.870 0.310 0.000 1.078 48 L CA 1.261 56.175 54.840 0.124 0.000 0.749 48 L CB -0.840 41.187 42.059 -0.053 0.000 0.901 48 L HN 0.249 nan 8.230 nan 0.000 0.433 49 c N -1.209 117.604 118.600 0.355 0.000 2.413 49 c HA -0.236 4.334 4.570 -0.001 0.000 0.276 49 c C 3.052 177.348 174.090 0.343 0.000 1.236 49 c CA 1.165 57.727 56.329 0.388 0.000 1.735 49 c CB -1.325 41.272 42.510 0.144 0.000 2.031 49 c HN 0.754 nan 8.230 nan 0.000 0.474 50 c N 0.998 119.740 118.600 0.237 0.000 2.425 50 c HA 0.026 4.595 4.570 -0.001 0.000 0.277 50 c C 3.138 177.349 174.090 0.201 0.000 1.280 50 c CA 1.223 57.680 56.329 0.215 0.000 1.744 50 c CB -1.634 40.962 42.510 0.143 0.000 1.989 50 c HN 0.777 nan 8.230 nan 0.000 0.491 51 A N 0.403 123.329 122.820 0.176 0.000 1.877 51 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 51 A C 2.289 179.983 177.584 0.184 0.000 1.186 51 A CA 2.167 54.296 52.037 0.153 0.000 0.620 51 A CB -0.787 18.282 19.000 0.115 0.000 0.822 51 A HN 0.354 nan 8.150 nan 0.000 0.443 52 V N -0.298 119.729 119.914 0.189 0.000 2.287 52 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 52 V C 2.837 179.044 176.094 0.188 0.000 1.053 52 V CA 2.423 64.804 62.300 0.134 0.000 1.027 52 V CB -0.937 30.887 31.823 0.001 0.000 0.646 52 V HN 0.683 nan 8.190 nan 0.000 0.447 53 S N -0.306 115.552 115.700 0.264 0.000 2.359 53 S HA -0.259 4.210 4.470 -0.001 0.000 0.224 53 S C 1.783 176.557 174.600 0.290 0.000 1.035 53 S CA 2.050 60.445 58.200 0.326 0.000 1.018 53 S CB -0.497 62.982 63.200 0.465 0.000 0.876 53 S HN 0.661 nan 8.310 nan 0.000 0.448 54 D N -0.325 120.207 120.400 0.219 0.000 2.117 54 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 54 D C 1.625 178.005 176.300 0.133 0.000 0.987 54 D CA 1.389 55.475 54.000 0.145 0.000 0.829 54 D CB -0.642 40.224 40.800 0.111 0.000 0.961 54 D HN 0.644 nan 8.370 nan 0.000 0.460 55 Y N 1.198 121.526 120.300 0.048 0.000 2.097 55 Y HA -0.285 4.265 4.550 -0.001 0.000 0.282 55 Y C 2.392 178.319 175.900 0.045 0.000 1.152 55 Y CA 1.430 59.545 58.100 0.025 0.000 1.136 55 Y CB -0.570 37.940 38.460 0.082 0.000 0.975 55 Y HN -0.006 nan 8.280 nan 0.000 0.498 56 c N 0.622 119.309 118.600 0.145 0.000 2.425 56 c HA -0.206 4.364 4.570 -0.001 0.000 0.277 56 c C 2.788 176.976 174.090 0.162 0.000 1.280 56 c CA 1.467 57.873 56.329 0.128 0.000 1.744 56 c CB -1.294 41.252 42.510 0.059 0.000 1.989 56 c HN 0.655 nan 8.230 nan 0.000 0.491 57 M N 1.416 121.127 119.600 0.185 0.000 2.374 57 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 57 M C 2.329 178.555 176.300 -0.123 0.000 1.067 57 M CA 1.610 56.963 55.300 0.089 0.000 1.103 57 M CB -0.349 32.288 32.600 0.061 0.000 1.402 57 M HN 0.619 nan 8.290 nan 0.000 0.444 58 S N -0.494 115.025 115.700 -0.300 0.000 2.474 58 S HA -0.121 4.348 4.470 -0.001 0.000 0.235 58 S C 1.288 175.454 174.600 -0.723 0.000 0.997 58 S CA 0.826 58.717 58.200 -0.515 0.000 0.949 58 S CB -0.389 62.429 63.200 -0.636 0.000 0.766 58 S HN 0.523 nan 8.310 nan 0.000 0.517 59 Y N -0.085 119.900 120.300 -0.525 0.000 2.558 59 Y HA 0.516 5.065 4.550 -0.001 0.000 0.273 59 Y C 0.110 175.517 175.900 -0.821 0.000 1.100 59 Y CA -0.910 56.654 58.100 -0.893 0.000 1.276 59 Y CB 0.304 37.790 38.460 -1.625 0.000 1.196 59 Y HN 0.198 nan 8.280 nan 0.000 0.527 60 F N -0.775 119.233 119.950 0.098 0.000 2.565 60 F HA 0.443 4.969 4.527 -0.001 0.000 0.313 60 F C 0.148 175.951 175.800 0.005 0.000 1.091 60 F CA -2.034 56.005 58.000 0.066 0.000 0.915 60 F CB 0.946 40.006 39.000 0.099 0.000 1.208 60 F HN -0.428 nan 8.300 nan 0.000 0.453 61 T N 2.071 116.714 114.554 0.147 0.000 2.902 61 T HA -0.040 4.309 4.350 -0.001 0.000 0.301 61 T C -0.429 174.160 174.700 -0.184 0.000 1.012 61 T CA 0.184 62.279 62.100 -0.008 0.000 1.151 61 T CB -0.242 68.622 68.868 -0.006 0.000 0.946 61 T HN 0.407 nan 8.240 nan 0.000 0.542 62 Y N 3.593 123.622 120.300 -0.452 0.000 2.895 62 Y HA -0.103 4.446 4.550 -0.001 0.000 0.334 62 Y C 1.303 176.834 175.900 -0.615 0.000 1.261 62 Y CA 1.096 58.672 58.100 -0.874 0.000 1.560 62 Y CB -0.051 38.041 38.460 -0.613 0.000 1.253 62 Y HN 0.899 nan 8.280 nan 0.000 0.582 63 D N 1.192 120.669 120.400 -1.539 0.000 2.876 63 D HA -0.215 4.425 4.640 -0.001 0.000 0.196 63 D C -0.013 176.143 176.300 -0.239 0.000 1.014 63 D CA 1.259 54.774 54.000 -0.808 0.000 1.012 63 D CB -1.459 39.038 40.800 -0.506 0.000 1.080 63 D HN 0.616 nan 8.370 nan 0.000 0.438 64 S N -0.220 115.323 115.700 -0.263 0.000 2.614 64 S HA 0.403 4.873 4.470 -0.001 0.000 0.265 64 S C 1.494 176.114 174.600 0.033 0.000 1.303 64 S CA 0.180 58.344 58.200 -0.059 0.000 1.000 64 S CB 1.501 64.677 63.200 -0.041 0.000 0.935 64 S HN 0.116 nan 8.310 nan 0.000 0.551 65 E N 0.877 121.103 120.200 0.044 0.000 2.085 65 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 65 E C 1.762 178.321 176.600 -0.068 0.000 0.994 65 E CA 1.512 57.941 56.400 0.049 0.000 0.801 65 E CB -0.235 29.459 29.700 -0.010 0.000 0.743 65 E HN 0.770 nan 8.360 nan 0.000 0.453 66 E N -0.245 119.810 120.200 -0.242 0.000 2.106 66 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 66 E C 1.708 177.985 176.600 -0.538 0.000 0.984 66 E CA 0.736 56.780 56.400 -0.592 0.000 0.806 66 E CB -0.296 28.713 29.700 -1.152 0.000 0.750 66 E HN 0.458 nan 8.360 nan 0.000 0.458 67 Y N -0.458 119.612 120.300 -0.383 0.000 2.145 67 Y HA -0.302 4.247 4.550 -0.001 0.000 0.286 67 Y C 1.617 177.338 175.900 -0.298 0.000 1.145 67 Y CA 1.858 59.812 58.100 -0.243 0.000 1.148 67 Y CB -0.461 37.783 38.460 -0.361 0.000 0.981 67 Y HN 0.083 nan 8.280 nan 0.000 0.507 68 Y N 0.775 120.994 120.300 -0.135 0.000 2.224 68 Y HA -0.215 4.334 4.550 -0.001 0.000 0.289 68 Y C 2.369 178.163 175.900 -0.177 0.000 1.146 68 Y CA 1.526 59.521 58.100 -0.174 0.000 1.182 68 Y CB -0.755 37.688 38.460 -0.028 0.000 0.983 68 Y HN 0.198 nan 8.280 nan 0.000 0.524 69 D N -0.937 119.439 120.400 -0.040 0.000 2.117 69 D HA -0.218 4.422 4.640 -0.001 0.000 0.197 69 D C 2.369 178.609 176.300 -0.101 0.000 0.987 69 D CA 1.449 55.405 54.000 -0.074 0.000 0.829 69 D CB -0.816 39.909 40.800 -0.125 0.000 0.961 69 D HN 0.392 nan 8.370 nan 0.000 0.460 70 c N 1.043 119.557 118.600 -0.142 0.000 2.436 70 c HA -0.161 4.408 4.570 -0.001 0.000 0.277 70 c C 3.074 177.066 174.090 -0.163 0.000 1.241 70 c CA 2.409 58.706 56.329 -0.052 0.000 1.721 70 c CB -1.140 41.441 42.510 0.118 0.000 2.043 70 c HN 0.525 nan 8.230 nan 0.000 0.472 71 T N -1.091 113.245 114.554 -0.363 0.000 2.777 71 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 71 T C 1.772 176.056 174.700 -0.693 0.000 1.040 71 T CA 1.680 63.404 62.100 -0.627 0.000 1.141 71 T CB -0.429 68.079 68.868 -0.600 0.000 0.868 71 T HN 0.472 nan 8.240 nan 0.000 0.444 72 K N 0.911 121.164 120.400 -0.244 0.000 2.097 72 K HA 0.108 4.428 4.320 -0.001 0.000 0.206 72 K C 2.561 179.122 176.600 -0.066 0.000 1.049 72 K CA 1.023 57.279 56.287 -0.051 0.000 0.933 72 K CB -0.333 32.201 32.500 0.057 0.000 0.717 72 K HN 0.346 nan 8.250 nan 0.000 0.442 73 R N 0.587 121.042 120.500 -0.074 0.000 2.091 73 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 73 R C 1.656 177.970 176.300 0.024 0.000 1.136 73 R CA 1.602 57.699 56.100 -0.006 0.000 0.959 73 R CB 0.029 30.337 30.300 0.012 0.000 0.856 73 R HN 0.149 nan 8.270 nan 0.000 0.437 74 E N 0.043 120.196 120.200 -0.078 0.000 2.028 74 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 74 E C 1.898 178.521 176.600 0.038 0.000 0.988 74 E CA 1.135 57.534 56.400 -0.001 0.000 0.799 74 E CB -0.438 29.135 29.700 -0.212 0.000 0.755 74 E HN 0.305 nan 8.360 nan 0.000 0.447 75 F N 1.798 121.626 119.950 -0.203 0.000 2.269 75 F HA -0.115 4.413 4.527 0.002 0.000 0.301 75 F C 1.706 177.460 175.800 -0.077 0.000 1.082 75 F CA 0.906 58.628 58.000 -0.464 0.000 1.360 75 F CB -0.591 38.116 39.000 -0.489 0.000 1.041 75 F HN -0.028 nan 8.300 nan 0.000 0.512 76 D N -0.903 119.613 120.400 0.193 0.000 2.349 76 D HA -0.053 4.586 4.640 -0.001 0.000 0.215 76 D C 0.393 176.813 176.300 0.201 0.000 1.016 76 D CA 0.418 54.521 54.000 0.172 0.000 0.870 76 D CB -0.307 40.562 40.800 0.115 0.000 0.917 76 D HN 0.075 nan 8.370 nan 0.000 0.524 77 D N 1.002 121.574 120.400 0.287 0.000 2.336 77 D HA 0.032 4.672 4.640 -0.001 0.000 0.249 77 D C -1.524 174.950 176.300 0.289 0.000 1.213 77 D CA -1.836 52.328 54.000 0.272 0.000 0.870 77 D CB 1.595 42.588 40.800 0.322 0.000 1.076 77 D HN 0.006 nan 8.370 nan 0.000 0.483 78 P HA -0.112 nan 4.420 nan 0.000 0.231 78 P C 1.281 178.625 177.300 0.074 0.000 1.158 78 P CA 0.374 63.553 63.100 0.131 0.000 0.763 78 P CB 0.341 32.090 31.700 0.081 0.000 0.805 79 S N -0.823 114.882 115.700 0.008 0.000 2.382 79 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 79 S C 0.641 175.133 174.600 -0.181 0.000 1.027 79 S CA 0.450 58.570 58.200 -0.133 0.000 0.991 79 S CB -0.987 62.059 63.200 -0.256 0.000 0.823 79 S HN 0.060 nan 8.310 nan 0.000 0.469 80 Y N 2.972 123.284 120.300 0.020 0.000 2.531 80 Y HA 0.173 4.723 4.550 -0.001 0.000 0.347 80 Y C 2.032 177.872 175.900 -0.100 0.000 1.024 80 Y CA 0.207 58.251 58.100 -0.093 0.000 1.306 80 Y CB 0.202 38.548 38.460 -0.189 0.000 1.149 80 Y HN 0.297 nan 8.280 nan 0.000 0.527 81 T N -2.344 112.214 114.554 0.008 0.000 2.759 81 T HA -0.237 4.113 4.350 -0.001 0.000 0.269 81 T C 1.760 176.447 174.700 -0.021 0.000 1.042 81 T CA 1.555 63.653 62.100 -0.003 0.000 1.140 81 T CB -0.781 68.074 68.868 -0.022 0.000 0.864 81 T HN 0.748 nan 8.240 nan 0.000 0.455 82 c N 0.492 119.014 118.600 -0.129 0.000 2.446 82 c HA 0.223 4.792 4.570 -0.001 0.000 0.279 82 c C 2.056 176.131 174.090 -0.025 0.000 1.366 82 c CA -0.259 55.976 56.329 -0.156 0.000 1.763 82 c CB -1.744 40.582 42.510 -0.306 0.000 1.929 82 c HN 0.504 nan 8.230 nan 0.000 0.509 83 F N 0.927 120.924 119.950 0.077 0.000 2.789 83 F HA 0.198 4.724 4.527 -0.002 0.000 0.300 83 F C 1.611 177.442 175.800 0.052 0.000 1.132 83 F CA -0.303 57.725 58.000 0.048 0.000 1.404 83 F CB -0.909 38.155 39.000 0.107 0.000 1.114 83 F HN 0.149 nan 8.300 nan 0.000 0.584 84 R N 0.000 120.628 120.500 0.214 0.000 2.786 84 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 84 R CA 0.000 56.185 56.100 0.141 0.000 0.921 84 R CB 0.000 30.356 30.300 0.093 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535