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 3hd7_1_E DATA FIRST_RESID 26 DATA SEQUENCE GSHMRRLQQT QAQVDEVVDI MRVNVDKVLE RDQKLSELDD RADALQAGAS DATA SEQUENCE QFETSAAKLK RKYWWKNLKM MIILGVICAI ILIIIIVYFS 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 26 G C 0.000 174.942 174.900 0.071 0.000 0.946 26 G CA 0.000 45.147 45.100 0.079 0.000 0.502 27 S N 0.781 116.516 115.700 0.059 0.000 2.603 27 S HA 0.047 4.517 4.470 -0.000 0.000 0.229 27 S C 1.128 175.671 174.600 -0.096 0.000 0.972 27 S CA 0.449 58.632 58.200 -0.029 0.000 0.935 27 S CB -0.295 62.861 63.200 -0.075 0.000 0.769 27 S HN 0.530 nan 8.310 nan 0.000 0.536 28 H N -0.308 118.762 119.070 -0.000 0.000 2.645 28 H HA 0.353 4.909 4.556 -0.000 0.000 0.300 28 H C 1.008 176.336 175.328 -0.000 0.000 1.065 28 H CA 0.292 56.339 56.048 -0.000 0.000 1.173 28 H CB 0.147 29.909 29.762 -0.000 0.000 1.383 28 H HN 0.185 nan 8.280 nan 0.000 0.566 29 M N -1.494 118.142 119.600 0.059 0.000 2.075 29 M HA 0.157 4.637 4.480 -0.000 0.000 0.358 29 M C 1.232 177.538 176.300 0.010 0.000 0.855 29 M CA 0.382 55.705 55.300 0.037 0.000 1.148 29 M CB 0.704 33.326 32.600 0.038 0.000 2.163 29 M HN -0.088 nan 8.290 nan 0.000 0.734 30 R N 0.170 120.667 120.500 -0.005 0.000 2.119 30 R HA 0.205 4.545 4.340 -0.000 0.000 0.222 30 R C 1.743 178.027 176.300 -0.028 0.000 1.088 30 R CA 0.880 56.970 56.100 -0.016 0.000 0.984 30 R CB -0.198 30.088 30.300 -0.022 0.000 0.884 30 R HN 0.413 nan 8.270 nan 0.000 0.447 31 R N 0.201 120.673 120.500 -0.046 0.000 2.115 31 R HA 0.035 4.375 4.340 -0.000 0.000 0.230 31 R C 2.269 178.555 176.300 -0.024 0.000 1.111 31 R CA 0.844 56.912 56.100 -0.053 0.000 0.976 31 R CB -0.180 30.060 30.300 -0.101 0.000 0.870 31 R HN 0.154 nan 8.270 nan 0.000 0.445 32 L N 0.365 121.583 121.223 -0.008 0.000 2.072 32 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 32 L C 2.726 179.596 176.870 -0.001 0.000 1.079 32 L CA 1.202 56.044 54.840 0.003 0.000 0.752 32 L CB -0.499 41.569 42.059 0.014 0.000 0.906 32 L HN 0.268 nan 8.230 nan 0.000 0.436 33 Q N -0.358 119.441 119.800 -0.002 0.000 2.119 33 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 33 Q C 2.270 178.266 176.000 -0.006 0.000 0.972 33 Q CA 1.257 57.058 55.803 -0.003 0.000 0.847 33 Q CB 0.231 28.968 28.738 -0.002 0.000 0.903 33 Q HN 0.452 nan 8.270 nan 0.000 0.433 34 Q N -0.545 119.249 119.800 -0.010 0.000 2.062 34 Q HA -0.068 4.272 4.340 -0.000 0.000 0.196 34 Q C 2.130 178.125 176.000 -0.009 0.000 0.967 34 Q CA 1.795 57.591 55.803 -0.011 0.000 0.832 34 Q CB -0.406 28.322 28.738 -0.017 0.000 0.899 34 Q HN 0.369 nan 8.270 nan 0.000 0.442 35 T N 1.510 116.058 114.554 -0.010 0.000 2.746 35 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 35 T C 1.820 176.518 174.700 -0.004 0.000 1.039 35 T CA 1.654 63.750 62.100 -0.007 0.000 1.142 35 T CB -0.127 68.737 68.868 -0.007 0.000 0.866 35 T HN 0.183 nan 8.240 nan 0.000 0.444 36 Q N 0.813 120.612 119.800 -0.003 0.000 2.291 36 Q HA 0.146 4.486 4.340 -0.000 0.000 0.205 36 Q C 2.102 178.101 176.000 -0.002 0.000 0.970 36 Q CA 1.204 57.006 55.803 -0.001 0.000 0.876 36 Q CB -0.408 28.330 28.738 0.001 0.000 0.935 36 Q HN 0.524 nan 8.270 nan 0.000 0.455 37 A N -0.298 122.520 122.820 -0.003 0.000 1.872 37 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 37 A C 1.992 179.575 177.584 -0.003 0.000 1.187 37 A CA 1.259 53.295 52.037 -0.003 0.000 0.614 37 A CB -0.513 18.485 19.000 -0.004 0.000 0.826 37 A HN 0.417 nan 8.150 nan 0.000 0.442 38 Q N -0.241 119.557 119.800 -0.004 0.000 2.014 38 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 38 Q C 2.139 178.137 176.000 -0.003 0.000 0.993 38 Q CA 2.335 58.136 55.803 -0.004 0.000 0.850 38 Q CB -0.654 28.081 28.738 -0.005 0.000 0.916 38 Q HN 0.419 nan 8.270 nan 0.000 0.417 39 V N 1.407 121.320 119.914 -0.002 0.000 2.231 39 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 39 V C 1.668 177.761 176.094 -0.001 0.000 1.054 39 V CA 2.239 64.538 62.300 -0.001 0.000 1.015 39 V CB -0.755 31.068 31.823 -0.001 0.000 0.638 39 V HN 0.438 nan 8.190 nan 0.000 0.444 40 D N -0.611 119.789 120.400 -0.001 0.000 2.158 40 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 40 D C 2.135 178.435 176.300 -0.001 0.000 0.995 40 D CA 1.698 55.697 54.000 -0.001 0.000 0.846 40 D CB -0.230 40.569 40.800 -0.001 0.000 0.941 40 D HN 0.691 nan 8.370 nan 0.000 0.456 41 E N 0.677 120.876 120.200 -0.002 0.000 2.015 41 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 41 E C 2.174 178.773 176.600 -0.002 0.000 0.991 41 E CA 0.994 57.393 56.400 -0.002 0.000 0.802 41 E CB 0.100 29.798 29.700 -0.002 0.000 0.759 41 E HN 0.016 nan 8.360 nan 0.000 0.447 42 V N 1.114 121.027 119.914 -0.002 0.000 2.332 42 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 42 V C 2.570 178.663 176.094 -0.001 0.000 1.055 42 V CA 1.606 63.905 62.300 -0.002 0.000 1.038 42 V CB -0.477 31.345 31.823 -0.002 0.000 0.651 42 V HN 0.221 nan 8.190 nan 0.000 0.450 43 V N 0.253 120.166 119.914 -0.001 0.000 2.343 43 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 43 V C 2.267 178.360 176.094 -0.001 0.000 1.051 43 V CA 2.163 64.463 62.300 -0.001 0.000 1.036 43 V CB -0.783 31.040 31.823 -0.000 0.000 0.654 43 V HN 0.531 nan 8.190 nan 0.000 0.451 44 D N 0.135 120.535 120.400 -0.001 0.000 2.144 44 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 44 D C 2.057 178.356 176.300 -0.001 0.000 0.984 44 D CA 1.269 55.269 54.000 -0.001 0.000 0.834 44 D CB -0.216 40.583 40.800 -0.001 0.000 0.955 44 D HN 0.409 nan 8.370 nan 0.000 0.465 45 I N 0.394 120.963 120.570 -0.001 0.000 2.179 45 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 45 I C 2.204 178.320 176.117 -0.001 0.000 1.088 45 I CA 0.806 62.105 61.300 -0.001 0.000 1.357 45 I CB -0.188 37.812 38.000 -0.001 0.000 1.051 45 I HN -0.016 nan 8.210 nan 0.000 0.409 46 M N 0.028 119.628 119.600 -0.001 0.000 2.296 46 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 46 M C 2.271 178.571 176.300 -0.001 0.000 1.064 46 M CA 1.436 56.735 55.300 -0.001 0.000 1.109 46 M CB -1.243 31.357 32.600 -0.001 0.000 1.396 46 M HN 0.217 nan 8.290 nan 0.000 0.430 47 R N -0.366 120.133 120.500 -0.001 0.000 2.105 47 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 47 R C 2.282 178.582 176.300 -0.001 0.000 1.135 47 R CA 1.177 57.276 56.100 -0.001 0.000 0.967 47 R CB -0.453 29.847 30.300 -0.001 0.000 0.861 47 R HN 0.221 nan 8.270 nan 0.000 0.442 48 V N 1.566 121.479 119.914 -0.001 0.000 2.379 48 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 48 V C 1.601 177.694 176.094 -0.001 0.000 1.044 48 V CA 1.644 63.943 62.300 -0.001 0.000 1.036 48 V CB -0.451 31.371 31.823 -0.001 0.000 0.664 48 V HN 0.312 nan 8.190 nan 0.000 0.453 49 N N 0.165 118.864 118.700 -0.001 0.000 2.223 49 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 49 N C 1.596 177.105 175.510 -0.001 0.000 1.016 49 N CA 1.146 54.196 53.050 -0.001 0.000 0.863 49 N CB -0.424 38.062 38.487 -0.001 0.000 0.983 49 N HN 0.347 nan 8.380 nan 0.000 0.429 50 V N 1.034 120.948 119.914 -0.001 0.000 2.667 50 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 50 V C 1.283 177.377 176.094 -0.001 0.000 1.065 50 V CA 1.333 63.632 62.300 -0.001 0.000 1.083 50 V CB -0.319 31.503 31.823 -0.001 0.000 0.692 50 V HN 0.180 nan 8.190 nan 0.000 0.468 51 D N 0.070 120.470 120.400 -0.001 0.000 2.234 51 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 51 D C 2.191 178.490 176.300 -0.001 0.000 0.962 51 D CA 0.872 54.871 54.000 -0.001 0.000 0.855 51 D CB -0.005 40.795 40.800 -0.001 0.000 0.951 51 D HN 0.421 nan 8.370 nan 0.000 0.500 52 K N 0.102 120.501 120.400 -0.001 0.000 2.116 52 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 52 K C 2.078 178.678 176.600 -0.001 0.000 1.052 52 K CA 0.263 56.549 56.287 -0.001 0.000 0.952 52 K CB 0.138 32.637 32.500 -0.001 0.000 0.729 52 K HN -0.079 nan 8.250 nan 0.000 0.446 53 V N 1.821 121.734 119.914 -0.001 0.000 2.427 53 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 53 V C 2.097 178.190 176.094 -0.001 0.000 1.051 53 V CA 1.209 63.508 62.300 -0.001 0.000 1.048 53 V CB -0.241 31.581 31.823 -0.001 0.000 0.666 53 V HN 0.335 nan 8.190 nan 0.000 0.456 54 L N -0.053 121.169 121.223 -0.001 0.000 2.083 54 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 54 L C 2.457 179.326 176.870 -0.001 0.000 1.083 54 L CA 1.986 56.825 54.840 -0.001 0.000 0.752 54 L CB -0.942 41.116 42.059 -0.001 0.000 0.899 54 L HN 0.474 nan 8.230 nan 0.000 0.433 55 E N -0.846 119.354 120.200 -0.001 0.000 2.107 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 55 E C 2.158 178.757 176.600 -0.001 0.000 0.982 55 E CA 0.449 56.848 56.400 -0.001 0.000 0.809 55 E CB -0.004 29.695 29.700 -0.001 0.000 0.756 55 E HN 0.361 nan 8.360 nan 0.000 0.459 56 R N 0.981 121.480 120.500 -0.001 0.000 2.127 56 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 56 R C 1.929 178.229 176.300 -0.001 0.000 1.134 56 R CA 1.426 57.525 56.100 -0.001 0.000 0.975 56 R CB -0.015 30.285 30.300 -0.001 0.000 0.865 56 R HN 0.088 nan 8.270 nan 0.000 0.447 57 D N 0.101 120.500 120.400 -0.001 0.000 2.144 57 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 57 D C 1.647 177.946 176.300 -0.001 0.000 0.978 57 D CA 1.307 55.306 54.000 -0.001 0.000 0.833 57 D CB 0.165 40.965 40.800 -0.001 0.000 0.961 57 D HN 0.353 nan 8.370 nan 0.000 0.470 58 Q N -0.166 119.633 119.800 -0.001 0.000 2.049 58 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 58 Q C 2.181 178.180 176.000 -0.001 0.000 0.971 58 Q CA 0.750 56.552 55.803 -0.001 0.000 0.833 58 Q CB 0.081 28.818 28.738 -0.001 0.000 0.896 58 Q HN 0.098 nan 8.270 nan 0.000 0.434 59 K N 0.603 121.002 120.400 -0.002 0.000 2.152 59 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 59 K C 1.945 178.544 176.600 -0.002 0.000 1.048 59 K CA 0.840 57.126 56.287 -0.002 0.000 0.933 59 K CB -0.196 32.303 32.500 -0.002 0.000 0.721 59 K HN 0.149 nan 8.250 nan 0.000 0.447 60 L N 0.665 121.887 121.223 -0.002 0.000 2.249 60 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 60 L C 2.396 179.265 176.870 -0.001 0.000 1.090 60 L CA 1.120 55.959 54.840 -0.001 0.000 0.802 60 L CB -0.332 41.726 42.059 -0.001 0.000 0.947 60 L HN 0.012 nan 8.230 nan 0.000 0.453 61 S N -0.970 114.729 115.700 -0.001 0.000 2.406 61 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 61 S C 1.983 176.582 174.600 -0.001 0.000 1.020 61 S CA 1.362 59.561 58.200 -0.001 0.000 0.965 61 S CB -0.165 63.035 63.200 -0.001 0.000 0.798 61 S HN 0.588 nan 8.310 nan 0.000 0.488 62 E N -0.125 120.074 120.200 -0.001 0.000 2.158 62 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 62 E C 1.919 178.518 176.600 -0.002 0.000 0.982 62 E CA 0.720 57.119 56.400 -0.002 0.000 0.823 62 E CB -0.123 29.576 29.700 -0.002 0.000 0.766 62 E HN 0.459 nan 8.360 nan 0.000 0.468 63 L N 1.170 122.392 121.223 -0.002 0.000 2.313 63 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 63 L C 1.694 178.563 176.870 -0.001 0.000 1.119 63 L CA 1.567 56.406 54.840 -0.002 0.000 0.809 63 L CB -0.086 41.971 42.059 -0.002 0.000 0.933 63 L HN 0.082 nan 8.230 nan 0.000 0.449 64 D N -0.749 119.651 120.400 -0.001 0.000 2.178 64 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 64 D C 1.491 177.791 176.300 -0.000 0.000 0.974 64 D CA 1.149 55.149 54.000 -0.000 0.000 0.841 64 D CB 0.133 40.933 40.800 -0.000 0.000 0.953 64 D HN 0.375 nan 8.370 nan 0.000 0.478 65 D N -0.339 120.060 120.400 -0.000 0.000 2.103 65 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 65 D C 2.198 178.498 176.300 -0.000 0.000 0.978 65 D CA 0.663 54.663 54.000 -0.000 0.000 0.829 65 D CB -0.201 40.598 40.800 -0.001 0.000 0.981 65 D HN 0.249 nan 8.370 nan 0.000 0.464 66 R N 0.773 121.272 120.500 -0.001 0.000 2.115 66 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 66 R C 2.141 178.441 176.300 -0.001 0.000 1.111 66 R CA 1.005 57.104 56.100 -0.002 0.000 0.976 66 R CB -0.226 30.072 30.300 -0.003 0.000 0.870 66 R HN 0.098 nan 8.270 nan 0.000 0.445 67 A N 1.320 124.140 122.820 -0.000 0.000 1.898 67 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 67 A C 1.803 179.389 177.584 0.003 0.000 1.181 67 A CA 1.660 53.698 52.037 0.001 0.000 0.620 67 A CB -0.294 18.706 19.000 0.001 0.000 0.819 67 A HN 0.146 nan 8.150 nan 0.000 0.442 68 D N -0.260 120.141 120.400 0.003 0.000 2.137 68 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 68 D C 1.962 178.265 176.300 0.005 0.000 0.970 68 D CA 1.261 55.263 54.000 0.004 0.000 0.837 68 D CB -0.202 40.599 40.800 0.003 0.000 0.981 68 D HN 0.293 nan 8.370 nan 0.000 0.475 69 A N -0.214 122.608 122.820 0.004 0.000 2.216 69 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 69 A C 1.873 179.460 177.584 0.005 0.000 1.160 69 A CA 0.630 52.670 52.037 0.004 0.000 0.725 69 A CB -0.242 18.759 19.000 0.002 0.000 0.784 69 A HN 0.316 nan 8.150 nan 0.000 0.472 70 L N -0.904 120.323 121.223 0.006 0.000 2.388 70 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 70 L C 2.398 179.278 176.870 0.016 0.000 1.061 70 L CA 1.902 56.746 54.840 0.007 0.000 0.834 70 L CB -0.469 41.592 42.059 0.002 0.000 1.029 70 L HN 0.531 nan 8.230 nan 0.000 0.473 71 Q N -0.295 119.513 119.800 0.015 0.000 2.224 71 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 71 Q C 1.861 177.875 176.000 0.022 0.000 0.970 71 Q CA 1.747 57.561 55.803 0.019 0.000 0.865 71 Q CB -0.826 27.919 28.738 0.012 0.000 0.922 71 Q HN 0.363 nan 8.270 nan 0.000 0.445 72 A N 1.286 124.117 122.820 0.019 0.000 1.841 72 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 72 A C 2.443 180.046 177.584 0.033 0.000 1.195 72 A CA 1.351 53.401 52.037 0.021 0.000 0.611 72 A CB -1.499 17.510 19.000 0.015 0.000 0.835 72 A HN 0.544 nan 8.150 nan 0.000 0.443 73 G N -0.846 107.974 108.800 0.034 0.000 2.470 73 G HA2 0.089 4.049 3.960 -0.000 0.000 0.220 73 G HA3 0.089 4.049 3.960 -0.000 0.000 0.220 73 G C 1.540 176.492 174.900 0.087 0.000 1.121 73 G CA 1.307 46.436 45.100 0.049 0.000 0.766 73 G HN 0.775 nan 8.290 nan 0.000 0.553 74 A N 0.331 123.198 122.820 0.077 0.000 1.930 74 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 74 A C 2.545 180.195 177.584 0.111 0.000 1.176 74 A CA 1.926 54.033 52.037 0.116 0.000 0.632 74 A CB -0.506 18.539 19.000 0.076 0.000 0.819 74 A HN 0.353 nan 8.150 nan 0.000 0.445 75 S N -1.052 114.685 115.700 0.062 0.000 2.406 75 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 75 S C 2.131 176.748 174.600 0.029 0.000 1.020 75 S CA 1.394 59.613 58.200 0.032 0.000 0.965 75 S CB -0.271 62.938 63.200 0.016 0.000 0.798 75 S HN 0.683 nan 8.310 nan 0.000 0.488 76 Q N -0.375 119.459 119.800 0.057 0.000 1.990 76 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 76 Q C 1.831 177.882 176.000 0.084 0.000 0.980 76 Q CA 1.726 57.565 55.803 0.059 0.000 0.832 76 Q CB -0.399 28.381 28.738 0.069 0.000 0.897 76 Q HN 0.633 nan 8.270 nan 0.000 0.427 77 F N 1.820 121.766 119.950 -0.007 0.000 2.408 77 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 77 F C 1.887 177.681 175.800 -0.010 0.000 1.090 77 F CA 1.659 59.655 58.000 -0.007 0.000 1.427 77 F CB -0.087 38.909 39.000 -0.006 0.000 1.070 77 F HN 0.264 nan 8.300 nan 0.000 0.549 78 E N 0.105 120.227 120.200 -0.131 0.000 2.047 78 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 78 E C 1.912 178.380 176.600 -0.221 0.000 0.987 78 E CA 2.354 58.629 56.400 -0.208 0.000 0.799 78 E CB -0.881 28.777 29.700 -0.071 0.000 0.752 78 E HN 0.329 nan 8.360 nan 0.000 0.449 79 T N -0.123 114.348 114.554 -0.138 0.000 2.770 79 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 79 T C 2.055 176.672 174.700 -0.140 0.000 1.039 79 T CA 1.317 63.347 62.100 -0.117 0.000 1.142 79 T CB -0.479 68.348 68.868 -0.067 0.000 0.868 79 T HN 0.115 nan 8.240 nan 0.000 0.435 80 S N 1.504 117.123 115.700 -0.134 0.000 2.402 80 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 80 S C 2.476 176.964 174.600 -0.186 0.000 1.030 80 S CA 0.994 59.129 58.200 -0.109 0.000 1.003 80 S CB -0.490 62.697 63.200 -0.021 0.000 0.813 80 S HN 0.600 nan 8.310 nan 0.000 0.477 81 A N 1.526 124.118 122.820 -0.381 0.000 1.872 81 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 81 A C 2.397 179.854 177.584 -0.211 0.000 1.187 81 A CA 1.400 53.201 52.037 -0.393 0.000 0.614 81 A CB -1.170 17.426 19.000 -0.673 0.000 0.826 81 A HN 0.501 nan 8.150 nan 0.000 0.442 82 A N 0.109 122.811 122.820 -0.197 0.000 1.948 82 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 82 A C 2.100 179.617 177.584 -0.112 0.000 1.177 82 A CA 1.988 53.941 52.037 -0.140 0.000 0.636 82 A CB -0.475 18.444 19.000 -0.135 0.000 0.815 82 A HN 0.568 nan 8.150 nan 0.000 0.449 83 K N -0.338 119.999 120.400 -0.105 0.000 1.985 83 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 83 K C 1.876 178.460 176.600 -0.028 0.000 1.047 83 K CA 1.510 57.748 56.287 -0.082 0.000 0.932 83 K CB -0.520 31.940 32.500 -0.066 0.000 0.716 83 K HN 0.472 nan 8.250 nan 0.000 0.439 84 L N 1.444 122.674 121.223 0.010 0.000 2.129 84 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 84 L C 2.679 179.655 176.870 0.177 0.000 1.087 84 L CA 1.441 56.353 54.840 0.120 0.000 0.757 84 L CB -0.611 41.495 42.059 0.079 0.000 0.896 84 L HN 0.310 nan 8.230 nan 0.000 0.434 85 K N 0.105 120.542 120.400 0.061 0.000 1.984 85 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 85 K C 2.416 179.089 176.600 0.121 0.000 1.046 85 K CA 0.998 57.330 56.287 0.073 0.000 0.934 85 K CB 0.014 32.506 32.500 -0.014 0.000 0.717 85 K HN 0.068 nan 8.250 nan 0.000 0.438 86 R N 1.333 121.837 120.500 0.007 0.000 2.091 86 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 86 R C 2.313 178.617 176.300 0.006 0.000 1.136 86 R CA 1.669 57.740 56.100 -0.047 0.000 0.959 86 R CB -0.552 29.594 30.300 -0.256 0.000 0.856 86 R HN 0.391 nan 8.270 nan 0.000 0.437 87 K N -0.146 120.254 120.400 0.000 0.000 2.044 87 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 87 K C 1.796 178.429 176.600 0.055 0.000 1.049 87 K CA 1.835 58.128 56.287 0.009 0.000 0.927 87 K CB -0.280 32.207 32.500 -0.021 0.000 0.713 87 K HN 0.168 nan 8.250 nan 0.000 0.443 88 Y N -1.381 119.000 120.300 0.136 0.000 2.475 88 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 88 Y C 2.025 178.042 175.900 0.194 0.000 1.121 88 Y CA 0.734 58.918 58.100 0.140 0.000 1.257 88 Y CB -0.141 38.377 38.460 0.097 0.000 1.026 88 Y HN 0.326 nan 8.280 nan 0.000 0.555 89 W N -0.345 121.072 121.300 0.195 0.000 2.378 89 W HA -0.208 4.452 4.660 0.000 0.000 0.313 89 W C 1.566 178.230 176.519 0.243 0.000 1.197 89 W CA 1.356 58.803 57.345 0.171 0.000 1.304 89 W CB -0.716 28.816 29.460 0.120 0.000 1.148 89 W HN 0.097 nan 8.180 nan 0.000 0.494 90 W N 1.253 122.594 121.300 0.069 0.000 2.317 90 W HA -0.236 4.424 4.660 0.000 0.000 0.318 90 W C 2.562 178.947 176.519 -0.223 0.000 1.227 90 W CA 2.425 59.675 57.345 -0.158 0.000 1.269 90 W CB -1.414 28.066 29.460 0.033 0.000 1.155 90 W HN -0.109 nan 8.180 nan 0.000 0.484 91 K N 0.191 120.647 120.400 0.093 0.000 2.103 91 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 91 K C 1.855 178.417 176.600 -0.063 0.000 1.048 91 K CA 1.868 58.133 56.287 -0.035 0.000 0.930 91 K CB -0.558 31.864 32.500 -0.129 0.000 0.716 91 K HN 0.070 nan 8.250 nan 0.000 0.444 92 N N -0.269 118.393 118.700 -0.063 0.000 2.171 92 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 92 N C 1.508 176.897 175.510 -0.200 0.000 1.021 92 N CA 0.865 53.858 53.050 -0.094 0.000 0.854 92 N CB -0.197 38.254 38.487 -0.060 0.000 0.994 92 N HN 0.150 nan 8.380 nan 0.000 0.426 93 L N 1.444 122.447 121.223 -0.367 0.000 1.970 93 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 93 L C 1.793 178.506 176.870 -0.262 0.000 1.071 93 L CA 1.878 56.469 54.840 -0.415 0.000 0.751 93 L CB -0.991 40.675 42.059 -0.655 0.000 0.889 93 L HN 0.129 nan 8.230 nan 0.000 0.432 94 K N -1.252 119.001 120.400 -0.244 0.000 2.059 94 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 94 K C 1.985 178.508 176.600 -0.128 0.000 1.050 94 K CA 1.967 58.143 56.287 -0.185 0.000 0.927 94 K CB -0.354 32.043 32.500 -0.172 0.000 0.714 94 K HN 0.317 nan 8.250 nan 0.000 0.447 95 M N 0.218 119.754 119.600 -0.107 0.000 2.108 95 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 95 M C 2.308 178.567 176.300 -0.069 0.000 1.066 95 M CA 1.627 56.884 55.300 -0.072 0.000 1.107 95 M CB -0.843 31.726 32.600 -0.051 0.000 1.356 95 M HN 0.308 nan 8.290 nan 0.000 0.406 96 M N 0.055 119.604 119.600 -0.084 0.000 2.156 96 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 96 M C 2.101 178.360 176.300 -0.068 0.000 1.067 96 M CA 1.365 56.623 55.300 -0.070 0.000 1.131 96 M CB -0.032 32.523 32.600 -0.076 0.000 1.368 96 M HN 0.109 nan 8.290 nan 0.000 0.416 97 I N 0.670 121.186 120.570 -0.089 0.000 2.053 97 I HA -0.405 3.765 4.170 -0.000 0.000 0.236 97 I C 2.314 178.394 176.117 -0.062 0.000 1.038 97 I CA 1.816 63.068 61.300 -0.080 0.000 1.304 97 I CB -0.548 37.390 38.000 -0.103 0.000 1.023 97 I HN 0.335 nan 8.210 nan 0.000 0.395 98 I N 0.034 120.564 120.570 -0.066 0.000 2.248 98 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 98 I C 2.499 178.592 176.117 -0.039 0.000 1.107 98 I CA 1.261 62.531 61.300 -0.051 0.000 1.373 98 I CB -0.254 37.715 38.000 -0.053 0.000 1.055 98 I HN 0.309 nan 8.210 nan 0.000 0.418 99 L N 0.984 122.184 121.223 -0.039 0.000 2.027 99 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 99 L C 2.438 179.293 176.870 -0.025 0.000 1.074 99 L CA 2.270 57.093 54.840 -0.029 0.000 0.745 99 L CB -1.325 40.718 42.059 -0.028 0.000 0.898 99 L HN 0.181 nan 8.230 nan 0.000 0.433 100 G N -1.097 107.686 108.800 -0.028 0.000 2.440 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 100 G C 1.522 176.411 174.900 -0.020 0.000 1.154 100 G CA 1.276 46.362 45.100 -0.023 0.000 0.767 100 G HN 0.344 nan 8.290 nan 0.000 0.552 101 V N 1.197 121.096 119.914 -0.024 0.000 2.233 101 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 101 V C 2.583 178.669 176.094 -0.014 0.000 1.050 101 V CA 1.760 64.048 62.300 -0.020 0.000 1.010 101 V CB -0.578 31.230 31.823 -0.026 0.000 0.637 101 V HN 0.441 nan 8.190 nan 0.000 0.444 102 I N -0.577 119.984 120.570 -0.015 0.000 2.454 102 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 102 I C 2.158 178.272 176.117 -0.006 0.000 1.156 102 I CA 1.602 62.895 61.300 -0.010 0.000 1.433 102 I CB -0.074 37.918 38.000 -0.013 0.000 1.082 102 I HN 0.428 nan 8.210 nan 0.000 0.432 103 C N 0.592 119.887 119.300 -0.008 0.000 2.485 103 C HA 0.156 4.616 4.460 -0.000 0.000 0.278 103 C C 3.042 178.031 174.990 -0.002 0.000 1.356 103 C CA 0.504 59.518 59.018 -0.006 0.000 1.747 103 C CB -1.164 26.571 27.740 -0.010 0.000 2.001 103 C HN 0.653 nan 8.230 nan 0.000 0.501 104 A N 1.162 123.980 122.820 -0.003 0.000 1.908 104 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 104 A C 2.023 179.613 177.584 0.011 0.000 1.181 104 A CA 1.584 53.622 52.037 0.002 0.000 0.627 104 A CB -0.631 18.368 19.000 -0.002 0.000 0.818 104 A HN 0.587 nan 8.150 nan 0.000 0.445 105 I N -0.135 120.441 120.570 0.010 0.000 2.118 105 I HA -0.307 3.863 4.170 -0.000 0.000 0.241 105 I C 2.332 178.468 176.117 0.032 0.000 1.070 105 I CA 1.732 63.044 61.300 0.020 0.000 1.327 105 I CB -0.436 37.572 38.000 0.013 0.000 1.034 105 I HN 0.330 nan 8.210 nan 0.000 0.405 106 I N 0.031 120.615 120.570 0.023 0.000 2.286 106 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 106 I C 2.536 178.676 176.117 0.039 0.000 1.115 106 I CA 1.069 62.386 61.300 0.028 0.000 1.392 106 I CB -0.309 37.698 38.000 0.012 0.000 1.065 106 I HN 0.255 nan 8.210 nan 0.000 0.418 107 L N 1.148 122.386 121.223 0.026 0.000 1.961 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 107 L C 2.395 179.294 176.870 0.049 0.000 1.072 107 L CA 1.792 56.647 54.840 0.025 0.000 0.749 107 L CB -0.472 41.592 42.059 0.010 0.000 0.889 107 L HN 0.049 nan 8.230 nan 0.000 0.432 108 I N -0.584 120.014 120.570 0.046 0.000 2.141 108 I HA -0.451 3.719 4.170 -0.000 0.000 0.243 108 I C 2.408 178.587 176.117 0.104 0.000 1.035 108 I CA 2.196 63.529 61.300 0.056 0.000 1.302 108 I CB -0.399 37.630 38.000 0.047 0.000 1.006 108 I HN 0.311 nan 8.210 nan 0.000 0.413 109 I N -0.050 120.607 120.570 0.145 0.000 2.163 109 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 109 I C 2.442 178.772 176.117 0.355 0.000 1.081 109 I CA 1.427 62.895 61.300 0.280 0.000 1.353 109 I CB -0.224 37.903 38.000 0.211 0.000 1.054 109 I HN 0.228 nan 8.210 nan 0.000 0.407 110 I N 0.715 121.418 120.570 0.221 0.000 2.953 110 I HA -0.263 3.907 4.170 -0.000 0.000 0.271 110 I C 2.016 178.287 176.117 0.255 0.000 1.286 110 I CA 1.263 62.701 61.300 0.231 0.000 1.449 110 I CB 0.141 38.169 38.000 0.046 0.000 1.086 110 I HN 0.216 nan 8.210 nan 0.000 0.483 111 I N -1.158 119.532 120.570 0.199 0.000 2.729 111 I HA -0.127 4.043 4.170 -0.000 0.000 0.256 111 I C 2.327 178.523 176.117 0.132 0.000 1.115 111 I CA 0.549 61.936 61.300 0.145 0.000 1.446 111 I CB -0.096 37.945 38.000 0.069 0.000 1.176 111 I HN 0.090 nan 8.210 nan 0.000 0.446 112 V N 0.836 120.786 119.914 0.060 0.000 2.343 112 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 112 V C 1.442 177.397 176.094 -0.232 0.000 1.051 112 V CA 1.825 64.033 62.300 -0.153 0.000 1.036 112 V CB -0.597 31.018 31.823 -0.347 0.000 0.654 112 V HN 0.427 nan 8.190 nan 0.000 0.451 113 Y N -0.852 119.492 120.300 0.073 0.000 2.676 113 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 113 Y C 0.680 176.472 175.900 -0.179 0.000 1.128 113 Y CA -0.069 58.007 58.100 -0.039 0.000 1.360 113 Y CB -0.128 38.303 38.460 -0.047 0.000 1.176 113 Y HN 0.293 nan 8.280 nan 0.000 0.518 114 F N -1.947 118.051 119.950 0.079 0.000 3.087 114 F HA 0.093 4.620 4.527 0.000 0.000 0.371 114 F C 0.841 176.652 175.800 0.018 0.000 1.144 114 F CA -0.571 57.460 58.000 0.053 0.000 1.030 114 F CB 0.150 39.184 39.000 0.056 0.000 1.366 114 F HN -0.053 nan 8.300 nan 0.000 0.522 115 S N 0.000 115.773 115.700 0.122 0.000 2.498 115 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 115 S CA 0.000 58.238 58.200 0.063 0.000 1.107 115 S CB 0.000 63.222 63.200 0.036 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517