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 1rp3_1_F DATA FIRST_RESID 4 DATA SEQUENCE RIELSRLIGL LLETXXXXXX XXXXXXXXXX XDKVTLSKIA QELSKNDXXX DATA SEQUENCE XDLEKKVKEL KEKIEKGEYE VSDEKVVKGL IEFFT 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.299 176.300 -0.002 0.000 0.893 4 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 4 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 5 I N 0.063 120.632 120.570 -0.002 0.000 3.790 5 I HA 0.421 4.591 4.170 -0.000 0.000 0.305 5 I C 1.961 178.077 176.117 -0.002 0.000 1.253 5 I CA 1.714 63.013 61.300 -0.002 0.000 1.355 5 I CB 0.777 38.777 38.000 -0.001 0.000 1.137 5 I HN 0.453 nan 8.210 nan 0.000 0.435 6 E N 1.514 121.713 120.200 -0.002 0.000 2.204 6 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 6 E C 2.010 178.609 176.600 -0.002 0.000 0.989 6 E CA 1.894 58.294 56.400 -0.002 0.000 0.824 6 E CB -0.508 29.192 29.700 -0.002 0.000 0.756 6 E HN 0.751 nan 8.360 nan 0.000 0.477 7 L N -0.065 121.157 121.223 -0.002 0.000 2.093 7 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 7 L C 2.671 179.539 176.870 -0.002 0.000 1.085 7 L CA 2.441 57.279 54.840 -0.002 0.000 0.755 7 L CB -1.712 40.345 42.059 -0.003 0.000 0.904 7 L HN 0.361 nan 8.230 nan 0.000 0.435 8 S N -0.975 114.724 115.700 -0.002 0.000 2.399 8 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 8 S C 2.577 177.176 174.600 -0.002 0.000 1.022 8 S CA 2.254 60.452 58.200 -0.002 0.000 0.983 8 S CB -0.371 62.828 63.200 -0.002 0.000 0.803 8 S HN 0.899 nan 8.310 nan 0.000 0.480 9 R N 1.053 121.551 120.500 -0.002 0.000 2.062 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.226 9 R C 2.326 178.625 176.300 -0.002 0.000 1.125 9 R CA 1.347 57.446 56.100 -0.002 0.000 0.966 9 R CB -1.544 28.755 30.300 -0.001 0.000 0.861 9 R HN 0.560 nan 8.270 nan 0.000 0.433 10 L N 0.528 121.750 121.223 -0.002 0.000 2.079 10 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 10 L C 2.608 179.477 176.870 -0.002 0.000 1.081 10 L CA 1.043 55.882 54.840 -0.002 0.000 0.752 10 L CB -0.502 41.556 42.059 -0.002 0.000 0.896 10 L HN 0.255 nan 8.230 nan 0.000 0.433 11 I N 0.237 120.805 120.570 -0.002 0.000 2.179 11 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 11 I C 2.673 178.789 176.117 -0.002 0.000 1.088 11 I CA 1.850 63.148 61.300 -0.003 0.000 1.357 11 I CB -1.833 36.165 38.000 -0.003 0.000 1.051 11 I HN 0.258 nan 8.210 nan 0.000 0.409 12 G N 1.147 109.946 108.800 -0.002 0.000 2.440 12 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 12 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 12 G C 1.867 176.766 174.900 -0.002 0.000 1.154 12 G CA 1.623 46.722 45.100 -0.002 0.000 0.767 12 G HN 0.420 nan 8.290 nan 0.000 0.552 13 L N -0.083 121.139 121.223 -0.002 0.000 2.191 13 L HA 0.355 4.695 4.340 -0.000 0.000 0.212 13 L C 2.784 179.653 176.870 -0.002 0.000 1.103 13 L CA 2.279 57.118 54.840 -0.001 0.000 0.769 13 L CB -1.128 40.930 42.059 -0.001 0.000 0.908 13 L HN 0.357 nan 8.230 nan 0.000 0.438 14 L N -1.255 119.967 121.223 -0.002 0.000 2.095 14 L HA 0.036 4.376 4.340 -0.000 0.000 0.204 14 L C 2.325 179.194 176.870 -0.002 0.000 1.080 14 L CA 1.408 56.246 54.840 -0.002 0.000 0.759 14 L CB -0.242 41.816 42.059 -0.002 0.000 0.914 14 L HN 0.404 nan 8.230 nan 0.000 0.439 15 L N -0.315 120.907 121.223 -0.002 0.000 2.291 15 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 15 L C 2.888 179.757 176.870 -0.002 0.000 1.120 15 L CA 1.005 55.843 54.840 -0.002 0.000 0.799 15 L CB -1.141 40.916 42.059 -0.002 0.000 0.925 15 L HN 0.449 nan 8.230 nan 0.000 0.446 16 E N 0.587 120.787 120.200 -0.001 0.000 2.106 16 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 16 E C 1.335 177.935 176.600 -0.001 0.000 0.984 16 E CA 1.437 57.837 56.400 -0.001 0.000 0.806 16 E CB -1.030 28.670 29.700 -0.001 0.000 0.750 16 E HN 0.588 nan 8.360 nan 0.000 0.458 36 K N 0.248 120.648 120.400 -0.001 0.000 2.365 36 K HA 0.629 4.949 4.320 -0.000 0.000 0.199 36 K C 2.635 179.234 176.600 -0.001 0.000 1.045 36 K CA 2.263 58.550 56.287 -0.001 0.000 0.962 36 K CB -1.319 31.181 32.500 -0.001 0.000 0.759 36 K HN 1.660 nan 8.250 nan 0.000 0.469 37 V N 1.572 121.485 119.914 -0.001 0.000 2.307 37 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 37 V C 2.716 178.809 176.094 -0.001 0.000 1.045 37 V CA 3.053 65.352 62.300 -0.001 0.000 1.024 37 V CB -1.344 30.479 31.823 -0.001 0.000 0.651 37 V HN 0.635 nan 8.190 nan 0.000 0.449 38 T N -1.981 112.572 114.554 -0.001 0.000 2.867 38 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 38 T C 2.007 176.705 174.700 -0.002 0.000 1.057 38 T CA 1.685 63.784 62.100 -0.002 0.000 1.136 38 T CB -0.269 68.598 68.868 -0.002 0.000 0.874 38 T HN 0.420 nan 8.240 nan 0.000 0.466 39 L N 1.594 122.816 121.223 -0.002 0.000 2.027 39 L HA 0.096 4.435 4.340 -0.000 0.000 0.206 39 L C 2.710 179.578 176.870 -0.002 0.000 1.074 39 L CA 1.567 56.406 54.840 -0.002 0.000 0.745 39 L CB -0.972 41.085 42.059 -0.002 0.000 0.898 39 L HN 0.215 nan 8.230 nan 0.000 0.433 40 S N -0.236 115.463 115.700 -0.002 0.000 2.383 40 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 40 S C 2.205 176.804 174.600 -0.002 0.000 1.030 40 S CA 1.639 59.838 58.200 -0.002 0.000 1.002 40 S CB -0.553 62.646 63.200 -0.001 0.000 0.829 40 S HN 0.643 nan 8.310 nan 0.000 0.467 41 K N 1.288 121.687 120.400 -0.002 0.000 2.097 41 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 41 K C 1.827 178.426 176.600 -0.002 0.000 1.050 41 K CA 1.378 57.664 56.287 -0.002 0.000 0.938 41 K CB -1.074 31.425 32.500 -0.002 0.000 0.718 41 K HN 0.484 nan 8.250 nan 0.000 0.442 42 I N 0.634 121.202 120.570 -0.003 0.000 2.252 42 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 42 I C 3.030 179.144 176.117 -0.004 0.000 1.102 42 I CA 1.086 62.384 61.300 -0.003 0.000 1.385 42 I CB -0.297 37.701 38.000 -0.004 0.000 1.064 42 I HN 0.385 nan 8.210 nan 0.000 0.414 43 A N 0.273 123.091 122.820 -0.004 0.000 1.902 43 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 43 A C 2.248 179.830 177.584 -0.003 0.000 1.181 43 A CA 2.033 54.068 52.037 -0.004 0.000 0.623 43 A CB -0.649 18.348 19.000 -0.003 0.000 0.818 43 A HN 0.415 nan 8.150 nan 0.000 0.443 44 Q N -0.183 119.615 119.800 -0.002 0.000 2.050 44 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 44 Q C 1.930 177.928 176.000 -0.002 0.000 0.980 44 Q CA 2.292 58.094 55.803 -0.002 0.000 0.840 44 Q CB -0.314 28.423 28.738 -0.002 0.000 0.898 44 Q HN 0.655 nan 8.270 nan 0.000 0.424 45 E N -0.459 119.740 120.200 -0.002 0.000 2.110 45 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 45 E C 1.736 178.334 176.600 -0.003 0.000 0.988 45 E CA 1.204 57.603 56.400 -0.002 0.000 0.804 45 E CB -0.247 29.451 29.700 -0.002 0.000 0.745 45 E HN 0.496 nan 8.360 nan 0.000 0.458 46 L N 0.294 121.515 121.223 -0.003 0.000 2.179 46 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 46 L C 2.358 179.226 176.870 -0.004 0.000 1.096 46 L CA 1.082 55.919 54.840 -0.004 0.000 0.779 46 L CB -0.457 41.599 42.059 -0.005 0.000 0.922 46 L HN 0.198 nan 8.230 nan 0.000 0.443 47 S N -0.010 115.688 115.700 -0.003 0.000 2.537 47 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 47 S C 1.277 175.875 174.600 -0.002 0.000 0.981 47 S CA 0.758 58.956 58.200 -0.003 0.000 0.948 47 S CB -0.915 62.284 63.200 -0.002 0.000 0.759 47 S HN 0.329 nan 8.310 nan 0.000 0.531 48 K N 1.718 122.117 120.400 -0.002 0.000 2.165 48 K HA 0.424 4.744 4.320 -0.000 0.000 0.270 48 K C 0.174 176.773 176.600 -0.002 0.000 1.091 48 K CA 0.473 56.759 56.287 -0.002 0.000 1.019 48 K CB -2.295 30.204 32.500 -0.002 0.000 1.101 48 K HN 0.823 nan 8.250 nan 0.000 0.397 49 N N 1.358 120.057 118.700 -0.001 0.000 2.236 49 N HA 0.402 5.142 4.740 -0.000 0.000 0.274 49 N C 0.351 175.861 175.510 -0.001 0.000 1.339 49 N CA 0.766 53.816 53.050 -0.001 0.000 0.845 49 N CB -0.632 37.855 38.487 -0.001 0.000 1.091 49 N HN 1.273 nan 8.380 nan 0.000 0.489 56 L N 1.804 123.023 121.223 -0.007 0.000 2.217 56 L HA 0.273 4.613 4.340 -0.000 0.000 0.211 56 L C 2.617 179.478 176.870 -0.015 0.000 1.107 56 L CA 2.918 57.751 54.840 -0.011 0.000 0.783 56 L CB -2.146 39.906 42.059 -0.012 0.000 0.919 56 L HN 0.413 nan 8.230 nan 0.000 0.442 57 E N 0.584 120.776 120.200 -0.013 0.000 2.118 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 57 E C 2.481 179.072 176.600 -0.015 0.000 0.992 57 E CA 2.780 59.171 56.400 -0.015 0.000 0.804 57 E CB -1.090 28.603 29.700 -0.012 0.000 0.741 57 E HN 0.901 nan 8.360 nan 0.000 0.458 58 K N 0.228 120.620 120.400 -0.012 0.000 2.025 58 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 58 K C 2.730 179.322 176.600 -0.014 0.000 1.049 58 K CA 2.511 58.792 56.287 -0.010 0.000 0.933 58 K CB -1.439 31.057 32.500 -0.006 0.000 0.714 58 K HN 0.746 nan 8.250 nan 0.000 0.438 59 K N 0.643 121.034 120.400 -0.015 0.000 2.097 59 K HA 0.064 4.383 4.320 -0.000 0.000 0.206 59 K C 2.471 179.049 176.600 -0.037 0.000 1.049 59 K CA 1.569 57.845 56.287 -0.020 0.000 0.933 59 K CB -1.068 31.423 32.500 -0.016 0.000 0.717 59 K HN 0.265 nan 8.250 nan 0.000 0.442 60 V N 1.140 121.031 119.914 -0.038 0.000 2.270 60 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 60 V C 3.176 179.239 176.094 -0.051 0.000 1.043 60 V CA 2.674 64.944 62.300 -0.050 0.000 1.014 60 V CB -0.757 31.042 31.823 -0.041 0.000 0.645 60 V HN 0.767 nan 8.190 nan 0.000 0.447 61 K N 0.083 120.462 120.400 -0.035 0.000 2.032 61 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 61 K C 2.197 178.779 176.600 -0.030 0.000 1.048 61 K CA 2.447 58.717 56.287 -0.029 0.000 0.927 61 K CB -1.418 31.070 32.500 -0.019 0.000 0.712 61 K HN 0.703 nan 8.250 nan 0.000 0.441 62 E N 0.787 120.971 120.200 -0.027 0.000 2.023 62 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 62 E C 2.160 178.738 176.600 -0.037 0.000 1.003 62 E CA 1.476 57.865 56.400 -0.019 0.000 0.809 62 E CB -0.732 28.963 29.700 -0.007 0.000 0.755 62 E HN 0.303 nan 8.360 nan 0.000 0.449 63 L N 0.908 122.086 121.223 -0.075 0.000 2.042 63 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 63 L C 2.571 179.344 176.870 -0.161 0.000 1.076 63 L CA 2.493 57.233 54.840 -0.167 0.000 0.749 63 L CB -0.743 41.172 42.059 -0.240 0.000 0.893 63 L HN 0.477 nan 8.230 nan 0.000 0.432 64 K N -0.415 119.920 120.400 -0.109 0.000 2.057 64 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 64 K C 2.078 178.647 176.600 -0.051 0.000 1.049 64 K CA 1.778 58.016 56.287 -0.082 0.000 0.931 64 K CB 0.088 32.553 32.500 -0.058 0.000 0.714 64 K HN 0.416 nan 8.250 nan 0.000 0.440 65 E N 1.574 121.753 120.200 -0.035 0.000 2.072 65 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 65 E C 1.776 178.377 176.600 0.001 0.000 0.985 65 E CA 1.649 58.041 56.400 -0.013 0.000 0.801 65 E CB -0.430 29.266 29.700 -0.007 0.000 0.750 65 E HN 0.477 nan 8.360 nan 0.000 0.452 66 K N -0.243 120.161 120.400 0.007 0.000 2.057 66 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 66 K C 2.306 178.951 176.600 0.075 0.000 1.049 66 K CA 1.412 57.733 56.287 0.055 0.000 0.931 66 K CB -0.264 32.300 32.500 0.107 0.000 0.714 66 K HN 0.381 nan 8.250 nan 0.000 0.440 67 I N 1.375 121.962 120.570 0.029 0.000 2.286 67 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 67 I C 1.963 178.101 176.117 0.035 0.000 1.115 67 I CA 1.395 62.721 61.300 0.044 0.000 1.392 67 I CB -0.270 37.704 38.000 -0.042 0.000 1.065 67 I HN 0.232 nan 8.210 nan 0.000 0.418 68 E N 1.071 121.279 120.200 0.013 0.000 2.107 68 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 68 E C 2.143 178.754 176.600 0.019 0.000 0.982 68 E CA 1.168 57.575 56.400 0.011 0.000 0.809 68 E CB -0.110 29.591 29.700 0.001 0.000 0.756 68 E HN 0.461 nan 8.360 nan 0.000 0.459 69 K N 0.728 121.142 120.400 0.024 0.000 2.504 69 K HA 0.189 4.509 4.320 -0.000 0.000 0.199 69 K C 1.250 177.869 176.600 0.032 0.000 1.028 69 K CA 0.587 56.889 56.287 0.024 0.000 1.164 69 K CB -0.790 31.723 32.500 0.022 0.000 0.877 69 K HN 0.293 nan 8.250 nan 0.000 0.508 70 G N -1.435 107.390 108.800 0.041 0.000 2.212 70 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 70 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 70 G C 1.141 176.072 174.900 0.052 0.000 1.002 70 G CA 1.666 46.794 45.100 0.046 0.000 0.729 70 G HN 1.042 nan 8.290 nan 0.000 0.517 71 E N -1.254 118.987 120.200 0.067 0.000 2.158 71 E HA 0.203 4.553 4.350 -0.000 0.000 0.191 71 E C 1.091 177.746 176.600 0.091 0.000 0.982 71 E CA 0.699 57.139 56.400 0.065 0.000 0.823 71 E CB -0.133 29.605 29.700 0.063 0.000 0.766 71 E HN 0.950 nan 8.360 nan 0.000 0.468 72 Y N 1.305 121.605 120.300 -0.000 0.000 2.442 72 Y HA 0.415 4.965 4.550 0.000 0.000 0.330 72 Y C 0.472 176.372 175.900 0.000 0.000 1.129 72 Y CA 0.286 58.385 58.100 -0.000 0.000 1.365 72 Y CB 0.266 38.725 38.460 -0.001 0.000 1.233 72 Y HN 0.258 nan 8.280 nan 0.000 0.529 73 E N 5.050 124.929 120.200 -0.535 0.000 2.176 73 E HA 0.636 4.986 4.350 -0.000 0.000 0.267 73 E C -1.537 174.758 176.600 -0.509 0.000 0.893 73 E CA -0.857 55.320 56.400 -0.372 0.000 0.761 73 E CB 1.494 31.060 29.700 -0.223 0.000 1.133 73 E HN 0.582 nan 8.360 nan 0.000 0.409 74 V N 2.075 121.841 119.914 -0.246 0.000 2.498 74 V HA 0.653 4.773 4.120 -0.000 0.000 0.279 74 V C 0.486 176.517 176.094 -0.104 0.000 1.048 74 V CA -0.155 62.059 62.300 -0.143 0.000 0.967 74 V CB 1.225 33.039 31.823 -0.014 0.000 0.988 74 V HN 0.772 nan 8.190 nan 0.000 0.473 75 S N 2.237 117.885 115.700 -0.087 0.000 2.536 75 S HA 0.399 4.869 4.470 -0.000 0.000 0.287 75 S C 0.324 174.909 174.600 -0.025 0.000 1.101 75 S CA -0.675 57.492 58.200 -0.056 0.000 0.950 75 S CB 1.879 65.038 63.200 -0.068 0.000 1.056 75 S HN 0.726 nan 8.310 nan 0.000 0.481 76 D N 2.649 123.039 120.400 -0.016 0.000 2.178 76 D HA 0.055 4.695 4.640 -0.000 0.000 0.202 76 D C 2.259 178.560 176.300 0.002 0.000 0.974 76 D CA 1.793 55.791 54.000 -0.003 0.000 0.841 76 D CB -0.207 40.592 40.800 -0.002 0.000 0.953 76 D HN 0.809 nan 8.370 nan 0.000 0.478 77 E N 1.446 121.643 120.200 -0.005 0.000 2.077 77 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 77 E C 1.886 178.490 176.600 0.006 0.000 0.989 77 E CA 1.393 57.793 56.400 0.000 0.000 0.800 77 E CB -0.686 29.010 29.700 -0.007 0.000 0.746 77 E HN 0.292 nan 8.360 nan 0.000 0.452 78 K N -0.228 120.170 120.400 -0.003 0.000 2.025 78 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 78 K C 2.378 178.994 176.600 0.027 0.000 1.049 78 K CA 1.212 57.503 56.287 0.007 0.000 0.933 78 K CB -0.281 32.211 32.500 -0.013 0.000 0.714 78 K HN 0.254 nan 8.250 nan 0.000 0.438 79 V N 1.174 121.103 119.914 0.026 0.000 2.287 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 79 V C 2.303 178.428 176.094 0.052 0.000 1.053 79 V CA 1.546 63.870 62.300 0.039 0.000 1.027 79 V CB -0.334 31.509 31.823 0.033 0.000 0.646 79 V HN 0.100 nan 8.190 nan 0.000 0.447 80 V N -0.035 119.904 119.914 0.043 0.000 2.282 80 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 80 V C 2.446 178.579 176.094 0.066 0.000 1.057 80 V CA 2.592 64.922 62.300 0.051 0.000 1.032 80 V CB -0.691 31.152 31.823 0.033 0.000 0.645 80 V HN 0.587 nan 8.190 nan 0.000 0.447 81 K N 0.006 120.439 120.400 0.054 0.000 2.026 81 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 81 K C 2.181 178.829 176.600 0.080 0.000 1.048 81 K CA 1.748 58.070 56.287 0.059 0.000 0.929 81 K CB -0.662 31.864 32.500 0.042 0.000 0.713 81 K HN 0.492 nan 8.250 nan 0.000 0.439 82 G N 1.404 110.251 108.800 0.078 0.000 2.440 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 82 G C 1.524 176.509 174.900 0.142 0.000 1.154 82 G CA 0.846 45.999 45.100 0.088 0.000 0.767 82 G HN 0.221 nan 8.290 nan 0.000 0.552 83 L N 0.010 121.333 121.223 0.167 0.000 2.027 83 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 83 L C 2.891 179.992 176.870 0.385 0.000 1.074 83 L CA 0.777 55.799 54.840 0.304 0.000 0.745 83 L CB -0.359 41.848 42.059 0.246 0.000 0.898 83 L HN 0.184 nan 8.230 nan 0.000 0.433 84 I N -0.319 120.390 120.570 0.232 0.000 2.226 84 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 84 I C 2.404 178.623 176.117 0.171 0.000 1.100 84 I CA 1.370 62.785 61.300 0.193 0.000 1.374 84 I CB -0.295 37.772 38.000 0.111 0.000 1.057 84 I HN 0.318 nan 8.210 nan 0.000 0.413 85 E N 0.198 120.482 120.200 0.141 0.000 2.204 85 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 85 E C 1.988 178.639 176.600 0.086 0.000 0.989 85 E CA 1.113 57.569 56.400 0.095 0.000 0.824 85 E CB -0.087 29.661 29.700 0.079 0.000 0.756 85 E HN 0.435 nan 8.360 nan 0.000 0.477 86 F N 0.184 120.123 119.950 -0.020 0.000 2.128 86 F HA -0.105 4.421 4.527 -0.000 0.000 0.295 86 F C 1.652 177.313 175.800 -0.231 0.000 1.100 86 F CA 1.280 59.177 58.000 -0.170 0.000 1.260 86 F CB -0.077 38.736 39.000 -0.310 0.000 1.009 86 F HN -0.118 nan 8.300 nan 0.000 0.476 87 F N 0.201 120.190 119.950 0.064 0.000 2.416 87 F HA 0.060 4.587 4.527 -0.000 0.000 0.296 87 F C 1.530 177.286 175.800 -0.073 0.000 1.099 87 F CA 0.928 58.909 58.000 -0.031 0.000 1.427 87 F CB -0.840 38.222 39.000 0.103 0.000 1.079 87 F HN -0.043 nan 8.300 nan 0.000 0.536 88 T N 0.000 114.623 114.554 0.115 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 88 T CA 0.000 62.132 62.100 0.052 0.000 1.349 88 T CB 0.000 68.908 68.868 0.067 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658