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 1lfd_1_A DATA FIRST_RESID 14 DATA SEQUENCE GDCCIIRVSL DVDNGNMYKS ILVTSQDKAP TVIRKAMDKH NLDEDEPEDY DATA SEQUENCE ELLQIISEDH KLKIPENANV FYAMNSAANY DFILKKR 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.842 174.900 -0.097 0.000 0.946 14 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 15 D N 1.122 121.425 120.400 -0.161 0.000 2.414 15 D HA 0.479 5.119 4.640 -0.000 0.000 0.242 15 D C 0.863 177.031 176.300 -0.220 0.000 1.129 15 D CA 0.811 54.709 54.000 -0.170 0.000 0.885 15 D CB 1.770 42.408 40.800 -0.269 0.000 1.198 15 D HN 0.589 nan 8.370 nan 0.000 0.437 16 C N -0.206 119.119 119.300 0.042 0.000 3.292 16 C HA 0.725 5.185 4.460 -0.000 0.000 0.338 16 C C -0.639 174.482 174.990 0.218 0.000 1.323 16 C CA -1.391 57.707 59.018 0.133 0.000 1.232 16 C CB 0.614 28.365 27.740 0.019 0.000 1.517 16 C HN 0.881 nan 8.230 nan 0.000 0.470 17 C N 0.085 119.493 119.300 0.180 0.000 2.994 17 C HA 0.826 5.286 4.460 -0.000 0.000 0.305 17 C C -0.667 174.393 174.990 0.115 0.000 1.251 17 C CA -0.733 58.382 59.018 0.160 0.000 1.478 17 C CB 0.137 27.973 27.740 0.161 0.000 1.922 17 C HN 1.001 nan 8.230 nan 0.000 0.472 18 I N 3.144 123.809 120.570 0.158 0.000 2.337 18 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 18 I C 0.296 176.522 176.117 0.181 0.000 1.046 18 I CA 0.046 61.416 61.300 0.117 0.000 1.324 18 I CB 0.525 38.577 38.000 0.087 0.000 1.409 18 I HN 0.727 nan 8.210 nan 0.000 0.494 19 I N 3.774 124.400 120.570 0.093 0.000 2.693 19 I HA 0.608 4.778 4.170 -0.000 0.000 0.303 19 I C -0.523 175.648 176.117 0.089 0.000 1.025 19 I CA -0.975 60.402 61.300 0.127 0.000 1.086 19 I CB 1.653 39.613 38.000 -0.067 0.000 1.268 19 I HN 0.451 nan 8.210 nan 0.000 0.440 20 R N 4.094 124.663 120.500 0.115 0.000 2.229 20 R HA 0.641 4.981 4.340 -0.000 0.000 0.328 20 R C -1.237 175.170 176.300 0.179 0.000 1.009 20 R CA -0.746 55.368 56.100 0.023 0.000 0.864 20 R CB 1.941 32.021 30.300 -0.366 0.000 1.085 20 R HN 0.514 nan 8.270 nan 0.000 0.453 21 V N 2.810 122.867 119.914 0.238 0.000 2.417 21 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 21 V C 0.022 176.339 176.094 0.373 0.000 1.024 21 V CA -0.624 61.849 62.300 0.289 0.000 0.861 21 V CB 1.596 33.570 31.823 0.252 0.000 0.985 21 V HN 0.925 nan 8.190 nan 0.000 0.436 22 S N 5.240 121.081 115.700 0.235 0.000 2.578 22 S HA 0.841 5.311 4.470 -0.000 0.000 0.301 22 S C -0.933 173.638 174.600 -0.048 0.000 1.091 22 S CA -0.746 57.547 58.200 0.157 0.000 1.032 22 S CB 2.070 65.368 63.200 0.164 0.000 1.064 22 S HN 0.435 nan 8.310 nan 0.000 0.508 23 L N 1.906 123.033 121.223 -0.161 0.000 2.334 23 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 23 L C 0.778 177.621 176.870 -0.044 0.000 1.036 23 L CA -0.250 54.474 54.840 -0.193 0.000 0.807 23 L CB 1.290 43.160 42.059 -0.315 0.000 1.231 23 L HN 0.925 nan 8.230 nan 0.000 0.438 24 D N 2.239 122.632 120.400 -0.010 0.000 2.338 24 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 24 D C 0.466 176.772 176.300 0.009 0.000 1.095 24 D CA 0.247 54.252 54.000 0.009 0.000 0.888 24 D CB -0.377 40.432 40.800 0.015 0.000 0.899 24 D HN 0.254 nan 8.370 nan 0.000 0.525 25 V N -1.854 118.064 119.914 0.005 0.000 3.488 25 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 25 V C -0.613 175.490 176.094 0.016 0.000 1.163 25 V CA -0.905 61.403 62.300 0.013 0.000 0.971 25 V CB 1.303 33.136 31.823 0.017 0.000 1.245 25 V HN -0.085 nan 8.190 nan 0.000 0.456 26 D N -0.112 120.299 120.400 0.018 0.000 2.405 26 D HA 0.336 4.976 4.640 -0.000 0.000 0.264 26 D C 0.071 176.383 176.300 0.020 0.000 1.240 26 D CA 0.044 54.055 54.000 0.018 0.000 0.893 26 D CB -0.171 40.638 40.800 0.015 0.000 1.198 26 D HN 0.847 nan 8.370 nan 0.000 0.514 27 N N 1.904 120.619 118.700 0.024 0.000 2.241 27 N HA 0.266 5.006 4.740 -0.000 0.000 0.238 27 N C 1.165 176.687 175.510 0.021 0.000 1.244 27 N CA -0.292 52.773 53.050 0.025 0.000 0.880 27 N CB 1.184 39.692 38.487 0.035 0.000 1.179 27 N HN 0.358 nan 8.380 nan 0.000 0.513 28 G N 1.276 110.086 108.800 0.016 0.000 2.241 28 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 28 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 28 G C -0.332 174.567 174.900 -0.001 0.000 0.998 28 G CA -0.070 45.033 45.100 0.006 0.000 0.621 28 G HN 0.536 nan 8.290 nan 0.000 0.519 29 N N 0.631 119.341 118.700 0.016 0.000 2.455 29 N HA 0.424 5.164 4.740 -0.000 0.000 0.280 29 N C 1.512 177.035 175.510 0.021 0.000 1.055 29 N CA -0.508 52.548 53.050 0.010 0.000 0.961 29 N CB 0.513 39.039 38.487 0.066 0.000 1.121 29 N HN 0.024 nan 8.380 nan 0.000 0.476 30 M N 2.553 122.128 119.600 -0.043 0.000 2.299 30 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 30 M C -0.072 176.317 176.300 0.149 0.000 1.095 30 M CA 1.170 56.478 55.300 0.015 0.000 1.165 30 M CB -0.857 31.716 32.600 -0.046 0.000 1.349 30 M HN 0.645 nan 8.290 nan 0.000 0.446 31 Y N -2.503 117.862 120.300 0.109 0.000 2.741 31 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 31 Y C -1.539 174.422 175.900 0.101 0.000 1.226 31 Y CA -2.107 56.082 58.100 0.148 0.000 1.072 31 Y CB 0.667 39.196 38.460 0.114 0.000 1.331 31 Y HN -0.104 nan 8.280 nan 0.000 0.453 32 K N 1.565 122.182 120.400 0.361 0.000 2.535 32 K HA 0.584 4.904 4.320 -0.000 0.000 0.250 32 K C -1.369 175.349 176.600 0.196 0.000 0.948 32 K CA -0.930 55.429 56.287 0.120 0.000 0.796 32 K CB 2.446 34.789 32.500 -0.262 0.000 1.216 32 K HN 0.731 nan 8.250 nan 0.000 0.432 33 S N 3.259 119.077 115.700 0.197 0.000 2.545 33 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 33 S C 0.261 174.888 174.600 0.045 0.000 1.299 33 S CA -0.651 57.626 58.200 0.127 0.000 1.048 33 S CB 0.159 63.439 63.200 0.133 0.000 0.938 33 S HN 0.548 nan 8.310 nan 0.000 0.496 34 I N -0.559 120.024 120.570 0.021 0.000 3.239 34 I HA 0.719 4.889 4.170 -0.000 0.000 0.314 34 I C -1.484 174.622 176.117 -0.018 0.000 1.126 34 I CA -1.422 59.870 61.300 -0.013 0.000 0.973 34 I CB 1.318 39.296 38.000 -0.037 0.000 1.252 34 I HN 0.349 nan 8.210 nan 0.000 0.463 35 L N 2.608 123.815 121.223 -0.026 0.000 2.317 35 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 35 L C -0.754 176.091 176.870 -0.042 0.000 1.024 35 L CA -0.440 54.389 54.840 -0.019 0.000 0.810 35 L CB 1.768 43.822 42.059 -0.008 0.000 1.240 35 L HN 0.463 nan 8.230 nan 0.000 0.427 36 V N 3.519 123.413 119.914 -0.032 0.000 2.304 36 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 36 V C 0.269 176.387 176.094 0.040 0.000 1.018 36 V CA -0.533 61.747 62.300 -0.034 0.000 0.814 36 V CB 1.313 33.078 31.823 -0.098 0.000 1.021 36 V HN 0.902 nan 8.190 nan 0.000 0.440 37 T N 1.065 115.606 114.554 -0.022 0.000 2.874 37 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 37 T C 1.363 175.935 174.700 -0.214 0.000 0.994 37 T CA 0.134 62.170 62.100 -0.105 0.000 1.015 37 T CB 1.436 70.242 68.868 -0.104 0.000 1.028 37 T HN 0.694 nan 8.240 nan 0.000 0.523 38 S N 0.267 115.634 115.700 -0.555 0.000 2.595 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 38 S C 1.378 175.867 174.600 -0.184 0.000 0.974 38 S CA 0.370 58.132 58.200 -0.730 0.000 0.942 38 S CB -0.593 62.008 63.200 -0.998 0.000 0.766 38 S HN 0.809 nan 8.310 nan 0.000 0.536 39 Q N 0.358 120.088 119.800 -0.116 0.000 2.319 39 Q HA 0.203 4.543 4.340 -0.000 0.000 0.209 39 Q C -0.812 175.183 176.000 -0.008 0.000 0.884 39 Q CA -0.133 55.650 55.803 -0.034 0.000 0.938 39 Q CB 0.196 28.908 28.738 -0.043 0.000 1.098 39 Q HN 0.467 nan 8.270 nan 0.000 0.517 40 D N 2.406 122.798 120.400 -0.013 0.000 2.358 40 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 40 D C -0.425 175.888 176.300 0.022 0.000 1.223 40 D CA 0.496 54.494 54.000 -0.004 0.000 0.886 40 D CB 0.660 41.447 40.800 -0.022 0.000 1.120 40 D HN -0.070 nan 8.370 nan 0.000 0.482 41 K N 1.298 121.709 120.400 0.018 0.000 2.106 41 K HA 0.539 4.859 4.320 -0.000 0.000 0.246 41 K C 1.101 177.709 176.600 0.013 0.000 0.987 41 K CA -0.876 55.428 56.287 0.029 0.000 0.904 41 K CB 1.310 33.826 32.500 0.027 0.000 1.071 41 K HN 0.286 nan 8.250 nan 0.000 0.453 42 A N 2.410 125.242 122.820 0.021 0.000 1.915 42 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 42 A C -0.726 176.864 177.584 0.011 0.000 1.198 42 A CA 1.803 53.850 52.037 0.016 0.000 0.647 42 A CB -1.543 17.477 19.000 0.034 0.000 0.825 42 A HN 0.602 nan 8.150 nan 0.000 0.456 43 P HA -0.098 nan 4.420 nan 0.000 0.216 43 P C 1.486 178.786 177.300 -0.000 0.000 1.150 43 P CA 1.834 64.942 63.100 0.014 0.000 0.837 43 P CB -0.225 31.484 31.700 0.016 0.000 0.786 44 T N -0.879 113.671 114.554 -0.006 0.000 2.737 44 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 44 T C 1.816 176.497 174.700 -0.032 0.000 1.038 44 T CA 1.336 63.426 62.100 -0.017 0.000 1.144 44 T CB -1.015 67.843 68.868 -0.016 0.000 0.866 44 T HN -0.107 nan 8.240 nan 0.000 0.434 45 V N 1.329 121.218 119.914 -0.042 0.000 2.427 45 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 45 V C 2.364 178.422 176.094 -0.060 0.000 1.051 45 V CA 1.243 63.501 62.300 -0.070 0.000 1.048 45 V CB -0.660 31.094 31.823 -0.115 0.000 0.666 45 V HN 0.472 nan 8.190 nan 0.000 0.456 46 I N 0.095 120.643 120.570 -0.036 0.000 2.252 46 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 46 I C 2.737 178.817 176.117 -0.061 0.000 1.102 46 I CA 1.456 62.738 61.300 -0.030 0.000 1.385 46 I CB -0.340 37.669 38.000 0.015 0.000 1.064 46 I HN 0.256 nan 8.210 nan 0.000 0.414 47 R N 1.724 122.196 120.500 -0.046 0.000 2.115 47 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 47 R C 2.056 178.324 176.300 -0.053 0.000 1.111 47 R CA 1.603 57.672 56.100 -0.053 0.000 0.976 47 R CB -0.466 29.815 30.300 -0.031 0.000 0.870 47 R HN 0.211 nan 8.270 nan 0.000 0.445 48 K N -0.572 119.800 120.400 -0.047 0.000 2.097 48 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 48 K C 1.789 178.365 176.600 -0.039 0.000 1.050 48 K CA 1.268 57.529 56.287 -0.044 0.000 0.938 48 K CB -0.161 32.311 32.500 -0.047 0.000 0.718 48 K HN 0.242 nan 8.250 nan 0.000 0.442 49 A N 0.957 123.758 122.820 -0.031 0.000 1.897 49 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 49 A C 2.088 179.701 177.584 0.048 0.000 1.181 49 A CA 1.322 53.375 52.037 0.028 0.000 0.620 49 A CB -0.392 18.627 19.000 0.031 0.000 0.821 49 A HN 0.274 nan 8.150 nan 0.000 0.443 50 M N -0.364 119.194 119.600 -0.070 0.000 2.080 50 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 50 M C 1.636 177.902 176.300 -0.056 0.000 1.068 50 M CA 1.829 57.044 55.300 -0.142 0.000 1.109 50 M CB -0.593 31.847 32.600 -0.267 0.000 1.342 50 M HN 0.298 nan 8.290 nan 0.000 0.405 51 D N 0.357 120.726 120.400 -0.052 0.000 2.104 51 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 51 D C 1.841 178.117 176.300 -0.040 0.000 0.994 51 D CA 1.303 55.280 54.000 -0.039 0.000 0.830 51 D CB -0.361 40.416 40.800 -0.039 0.000 0.959 51 D HN 0.114 nan 8.370 nan 0.000 0.452 52 K N 0.393 120.759 120.400 -0.057 0.000 2.103 52 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 52 K C 1.217 177.701 176.600 -0.193 0.000 1.048 52 K CA 1.402 57.614 56.287 -0.126 0.000 0.930 52 K CB -0.422 31.983 32.500 -0.157 0.000 0.716 52 K HN 0.297 nan 8.250 nan 0.000 0.444 53 H N 0.357 119.405 119.070 -0.036 0.000 2.517 53 H HA 0.289 4.845 4.556 -0.000 0.000 0.282 53 H C -0.609 174.700 175.328 -0.031 0.000 1.023 53 H CA 0.143 56.174 56.048 -0.028 0.000 1.169 53 H CB -0.018 29.728 29.762 -0.027 0.000 1.454 53 H HN 0.240 nan 8.280 nan 0.000 0.556 54 N N 1.018 119.742 118.700 0.039 0.000 2.708 54 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 54 N C -0.822 174.697 175.510 0.016 0.000 1.046 54 N CA 0.488 53.549 53.050 0.017 0.000 0.715 54 N CB -1.252 37.247 38.487 0.019 0.000 0.895 54 N HN 0.468 nan 8.380 nan 0.000 0.545 55 L N -0.119 121.096 121.223 -0.013 0.000 3.096 55 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 55 L C 0.720 177.563 176.870 -0.045 0.000 1.311 55 L CA -0.387 54.431 54.840 -0.038 0.000 0.943 55 L CB 0.442 42.421 42.059 -0.134 0.000 1.348 55 L HN -0.044 nan 8.230 nan 0.000 0.562 56 D N 0.038 120.427 120.400 -0.019 0.000 2.178 56 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 56 D C 1.931 178.231 176.300 -0.000 0.000 0.974 56 D CA 0.909 54.900 54.000 -0.015 0.000 0.841 56 D CB 0.450 41.245 40.800 -0.009 0.000 0.953 56 D HN 0.464 nan 8.370 nan 0.000 0.478 57 E N 0.767 120.974 120.200 0.012 0.000 2.072 57 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 57 E C -0.001 176.623 176.600 0.039 0.000 0.985 57 E CA 0.601 57.015 56.400 0.024 0.000 0.801 57 E CB 0.204 29.922 29.700 0.029 0.000 0.750 57 E HN 0.165 nan 8.360 nan 0.000 0.452 58 D N 1.393 121.827 120.400 0.057 0.000 2.362 58 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 58 D C -0.352 176.004 176.300 0.093 0.000 1.212 58 D CA 0.599 54.666 54.000 0.112 0.000 0.902 58 D CB 0.482 41.414 40.800 0.220 0.000 1.180 58 D HN 0.128 nan 8.370 nan 0.000 0.445 59 E N 0.388 120.673 120.200 0.141 0.000 2.179 59 E HA 0.205 4.555 4.350 -0.000 0.000 0.275 59 E C -1.752 174.957 176.600 0.181 0.000 0.945 59 E CA -1.745 54.722 56.400 0.112 0.000 0.792 59 E CB 1.665 31.415 29.700 0.084 0.000 1.125 59 E HN 0.112 nan 8.360 nan 0.000 0.397 60 P HA -0.171 nan 4.420 nan 0.000 0.228 60 P C 0.671 178.065 177.300 0.157 0.000 1.151 60 P CA 0.931 64.106 63.100 0.126 0.000 0.770 60 P CB 0.333 32.062 31.700 0.048 0.000 0.786 61 E N -0.267 120.004 120.200 0.117 0.000 2.072 61 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 61 E C 1.403 178.045 176.600 0.070 0.000 0.985 61 E CA 1.268 57.716 56.400 0.079 0.000 0.801 61 E CB -0.895 28.837 29.700 0.053 0.000 0.750 61 E HN 0.335 nan 8.360 nan 0.000 0.452 62 D N -1.021 119.426 120.400 0.078 0.000 2.349 62 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 62 D C -0.536 175.663 176.300 -0.168 0.000 1.029 62 D CA 0.094 54.070 54.000 -0.041 0.000 0.879 62 D CB 0.095 40.847 40.800 -0.080 0.000 0.906 62 D HN -0.002 nan 8.370 nan 0.000 0.528 63 Y N 0.528 120.834 120.300 0.010 0.000 2.457 63 Y HA 0.453 5.003 4.550 -0.000 0.000 0.333 63 Y C 0.303 176.212 175.900 0.016 0.000 1.119 63 Y CA -0.875 57.232 58.100 0.012 0.000 1.143 63 Y CB 1.496 39.963 38.460 0.012 0.000 1.230 63 Y HN -0.232 nan 8.280 nan 0.000 0.469 64 E N 1.766 122.063 120.200 0.162 0.000 2.288 64 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 64 E C -2.070 174.611 176.600 0.135 0.000 0.885 64 E CA -1.034 55.432 56.400 0.109 0.000 0.767 64 E CB 1.744 31.476 29.700 0.052 0.000 1.220 64 E HN 0.487 nan 8.360 nan 0.000 0.427 65 L N 5.016 126.311 121.223 0.120 0.000 2.319 65 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 65 L C -1.842 175.127 176.870 0.165 0.000 1.005 65 L CA -0.595 54.336 54.840 0.152 0.000 0.828 65 L CB 1.128 43.266 42.059 0.131 0.000 1.227 65 L HN 0.429 nan 8.230 nan 0.000 0.415 66 L N 4.227 125.547 121.223 0.163 0.000 2.346 66 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 66 L C -0.153 176.696 176.870 -0.035 0.000 1.006 66 L CA -0.354 54.527 54.840 0.069 0.000 0.817 66 L CB 1.595 43.668 42.059 0.022 0.000 1.272 66 L HN 0.655 nan 8.230 nan 0.000 0.421 67 Q N 2.742 122.388 119.800 -0.257 0.000 2.303 67 Q HA 0.457 4.797 4.340 -0.000 0.000 0.257 67 Q C -0.703 175.031 176.000 -0.442 0.000 0.941 67 Q CA -0.470 54.897 55.803 -0.727 0.000 0.931 67 Q CB 1.184 29.412 28.738 -0.851 0.000 1.215 67 Q HN 0.564 nan 8.270 nan 0.000 0.437 68 I N 6.379 126.716 120.570 -0.389 0.000 2.311 68 I HA -0.010 4.160 4.170 -0.000 0.000 0.297 68 I C 0.868 176.849 176.117 -0.226 0.000 1.131 68 I CA -0.400 60.765 61.300 -0.226 0.000 1.289 68 I CB 0.282 38.202 38.000 -0.133 0.000 1.446 68 I HN 0.719 nan 8.210 nan 0.000 0.524 69 I N 3.268 123.689 120.570 -0.248 0.000 2.353 69 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 69 I C 1.252 177.317 176.117 -0.087 0.000 1.119 69 I CA 1.112 62.286 61.300 -0.209 0.000 1.417 69 I CB -1.008 36.782 38.000 -0.351 0.000 1.078 69 I HN 0.726 nan 8.210 nan 0.000 0.421 70 S N -0.396 115.277 115.700 -0.046 0.000 2.694 70 S HA 0.175 4.645 4.470 -0.000 0.000 0.273 70 S C 0.395 174.998 174.600 0.006 0.000 1.180 70 S CA -0.362 57.836 58.200 -0.004 0.000 0.864 70 S CB 1.068 64.287 63.200 0.030 0.000 1.198 70 S HN 0.281 nan 8.310 nan 0.000 0.499 71 E N 0.043 120.250 120.200 0.012 0.000 2.418 71 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 71 E C -0.033 176.580 176.600 0.022 0.000 1.026 71 E CA 1.057 57.465 56.400 0.013 0.000 0.862 71 E CB -0.380 29.326 29.700 0.010 0.000 0.799 71 E HN 0.588 nan 8.360 nan 0.000 0.518 72 D N -0.502 119.921 120.400 0.039 0.000 2.479 72 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 72 D C -0.330 176.025 176.300 0.091 0.000 1.110 72 D CA 0.092 54.117 54.000 0.042 0.000 0.841 72 D CB 0.489 41.301 40.800 0.020 0.000 1.040 72 D HN 0.110 nan 8.370 nan 0.000 0.505 73 H N 1.295 120.348 119.070 -0.027 0.000 2.609 73 H HA 0.448 5.004 4.556 -0.000 0.000 0.344 73 H C -1.030 174.270 175.328 -0.046 0.000 1.040 73 H CA -0.272 55.756 56.048 -0.033 0.000 1.216 73 H CB 0.878 30.620 29.762 -0.033 0.000 1.529 73 H HN -0.322 nan 8.280 nan 0.000 0.519 74 K N 4.745 125.205 120.400 0.099 0.000 2.541 74 K HA 0.242 4.562 4.320 -0.000 0.000 0.250 74 K C -1.195 175.337 176.600 -0.113 0.000 0.950 74 K CA -1.134 55.097 56.287 -0.093 0.000 0.805 74 K CB 2.688 35.174 32.500 -0.024 0.000 1.166 74 K HN 0.274 nan 8.250 nan 0.000 0.430 75 L N 3.686 124.773 121.223 -0.227 0.000 2.260 75 L HA 0.237 4.577 4.340 -0.000 0.000 0.289 75 L C -0.731 176.106 176.870 -0.054 0.000 1.057 75 L CA 0.001 54.756 54.840 -0.142 0.000 0.811 75 L CB 0.285 42.225 42.059 -0.199 0.000 1.184 75 L HN 0.391 nan 8.230 nan 0.000 0.429 76 K N 6.786 127.186 120.400 -0.000 0.000 2.349 76 K HA 0.316 4.636 4.320 -0.000 0.000 0.289 76 K C -0.642 175.984 176.600 0.042 0.000 1.064 76 K CA -0.391 55.912 56.287 0.027 0.000 0.947 76 K CB 0.678 33.196 32.500 0.031 0.000 1.007 76 K HN 0.480 nan 8.250 nan 0.000 0.478 77 I N 5.526 126.137 120.570 0.069 0.000 2.379 77 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 77 I C -1.935 174.220 176.117 0.063 0.000 1.063 77 I CA -2.702 58.646 61.300 0.081 0.000 1.351 77 I CB 0.083 38.157 38.000 0.123 0.000 1.410 77 I HN 0.313 nan 8.210 nan 0.000 0.505 78 P HA -0.014 nan 4.420 nan 0.000 0.265 78 P C 0.956 178.283 177.300 0.045 0.000 1.187 78 P CA -0.037 63.089 63.100 0.044 0.000 0.766 78 P CB 0.483 32.208 31.700 0.041 0.000 0.820 79 E N 1.764 121.988 120.200 0.040 0.000 2.219 79 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 79 E C 0.196 176.817 176.600 0.036 0.000 0.998 79 E CA 1.729 58.153 56.400 0.039 0.000 0.818 79 E CB -0.581 29.140 29.700 0.034 0.000 0.741 79 E HN 0.477 nan 8.360 nan 0.000 0.477 80 N N -0.055 118.665 118.700 0.034 0.000 2.197 80 N HA 0.270 5.010 4.740 -0.000 0.000 0.228 80 N C -0.696 174.838 175.510 0.039 0.000 1.212 80 N CA 0.105 53.174 53.050 0.032 0.000 0.883 80 N CB 1.353 39.856 38.487 0.026 0.000 1.107 80 N HN 0.237 nan 8.380 nan 0.000 0.519 81 A N 0.834 123.682 122.820 0.047 0.000 2.366 81 A HA 0.198 4.518 4.320 -0.000 0.000 0.249 81 A C 0.096 177.725 177.584 0.076 0.000 1.084 81 A CA -0.210 51.863 52.037 0.061 0.000 0.794 81 A CB 0.074 19.113 19.000 0.064 0.000 1.034 81 A HN 0.396 nan 8.150 nan 0.000 0.491 82 N N 1.370 120.138 118.700 0.113 0.000 2.402 82 N HA 0.252 4.992 4.740 -0.000 0.000 0.252 82 N C 0.919 176.520 175.510 0.152 0.000 1.118 82 N CA -0.389 52.755 53.050 0.158 0.000 0.945 82 N CB 0.564 39.217 38.487 0.275 0.000 1.147 82 N HN 0.291 nan 8.380 nan 0.000 0.495 83 V N 4.128 124.092 119.914 0.084 0.000 2.324 83 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 83 V C 1.796 177.898 176.094 0.014 0.000 1.060 83 V CA 1.679 63.998 62.300 0.032 0.000 1.042 83 V CB -1.060 30.730 31.823 -0.055 0.000 0.650 83 V HN 0.724 nan 8.190 nan 0.000 0.450 84 F N 0.209 120.072 119.950 -0.145 0.000 2.120 84 F HA -0.258 4.269 4.527 0.000 0.000 0.300 84 F C 2.142 177.744 175.800 -0.330 0.000 1.095 84 F CA 1.931 59.757 58.000 -0.292 0.000 1.249 84 F CB -0.289 38.464 39.000 -0.412 0.000 0.995 84 F HN 0.194 nan 8.300 nan 0.000 0.480 85 Y N -0.697 119.709 120.300 0.177 0.000 2.517 85 Y HA 0.253 4.803 4.550 -0.000 0.000 0.281 85 Y C 2.235 178.138 175.900 0.006 0.000 1.125 85 Y CA 0.522 58.673 58.100 0.084 0.000 1.283 85 Y CB -0.830 37.722 38.460 0.154 0.000 1.042 85 Y HN 0.132 nan 8.280 nan 0.000 0.547 86 A N 0.702 123.599 122.820 0.129 0.000 1.935 86 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 86 A C 1.409 179.009 177.584 0.027 0.000 1.178 86 A CA 0.200 52.286 52.037 0.080 0.000 0.640 86 A CB -0.730 18.321 19.000 0.085 0.000 0.825 86 A HN 0.383 nan 8.150 nan 0.000 0.447 87 M N -0.391 119.209 119.600 -0.000 0.000 2.250 87 M HA 0.099 4.579 4.480 -0.000 0.000 0.325 87 M C -0.166 176.081 176.300 -0.087 0.000 1.084 87 M CA 0.336 55.627 55.300 -0.016 0.000 1.161 87 M CB -0.327 32.303 32.600 0.050 0.000 1.481 87 M HN 0.311 nan 8.290 nan 0.000 0.449 88 N N 1.367 120.008 118.700 -0.099 0.000 2.415 88 N HA 0.069 4.809 4.740 -0.000 0.000 0.250 88 N C 0.771 176.246 175.510 -0.057 0.000 1.127 88 N CA -0.153 52.851 53.050 -0.076 0.000 0.945 88 N CB 0.715 39.149 38.487 -0.088 0.000 1.196 88 N HN 0.812 nan 8.380 nan 0.000 0.499 89 S N 2.351 118.013 115.700 -0.063 0.000 2.447 89 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 89 S C 1.646 176.347 174.600 0.170 0.000 1.006 89 S CA 0.621 58.832 58.200 0.017 0.000 0.957 89 S CB 0.001 63.148 63.200 -0.088 0.000 0.773 89 S HN 0.583 nan 8.310 nan 0.000 0.507 90 A N 0.751 123.612 122.820 0.068 0.000 2.238 90 A HA 0.738 5.058 4.320 -0.000 0.000 0.208 90 A C 1.043 178.649 177.584 0.037 0.000 1.177 90 A CA 0.331 52.396 52.037 0.046 0.000 0.804 90 A CB -0.561 18.451 19.000 0.020 0.000 0.823 90 A HN 0.777 nan 8.150 nan 0.000 0.482 91 A N -0.287 122.572 122.820 0.063 0.000 2.392 91 A HA 0.608 4.928 4.320 -0.000 0.000 0.283 91 A C -0.218 177.412 177.584 0.077 0.000 1.197 91 A CA -0.874 51.176 52.037 0.023 0.000 0.895 91 A CB 0.214 19.190 19.000 -0.041 0.000 1.400 91 A HN 0.428 nan 8.150 nan 0.000 0.461 92 N N -0.048 118.655 118.700 0.006 0.000 2.492 92 N HA 0.180 4.920 4.740 -0.000 0.000 0.262 92 N C -1.090 174.514 175.510 0.157 0.000 1.202 92 N CA 0.161 53.218 53.050 0.012 0.000 0.926 92 N CB 0.210 38.665 38.487 -0.054 0.000 1.078 92 N HN 0.508 nan 8.380 nan 0.000 0.454 93 Y N 0.906 121.168 120.300 -0.064 0.000 2.871 93 Y HA 0.129 4.679 4.550 -0.000 0.000 0.378 93 Y C -0.213 175.747 175.900 0.100 0.000 1.069 93 Y CA -0.529 57.612 58.100 0.068 0.000 1.662 93 Y CB -1.020 37.499 38.460 0.098 0.000 1.561 93 Y HN 0.385 nan 8.280 nan 0.000 0.483 94 D N 0.335 120.754 120.400 0.032 0.000 2.280 94 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 94 D C -0.549 175.656 176.300 -0.158 0.000 1.082 94 D CA 0.049 54.048 54.000 -0.002 0.000 0.834 94 D CB 0.919 41.678 40.800 -0.069 0.000 1.100 94 D HN -0.072 nan 8.370 nan 0.000 0.486 95 F N 0.982 120.930 119.950 -0.002 0.000 2.593 95 F HA 0.535 5.062 4.527 0.000 0.000 0.320 95 F C 0.055 175.869 175.800 0.024 0.000 1.060 95 F CA -1.142 56.860 58.000 0.003 0.000 0.940 95 F CB 1.880 40.881 39.000 0.001 0.000 1.268 95 F HN 0.115 nan 8.300 nan 0.000 0.475 96 I N 3.061 123.750 120.570 0.198 0.000 2.466 96 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 96 I C -1.876 174.319 176.117 0.130 0.000 1.026 96 I CA -1.040 60.334 61.300 0.124 0.000 1.078 96 I CB 1.528 39.567 38.000 0.065 0.000 1.249 96 I HN 0.520 nan 8.210 nan 0.000 0.429 97 L N 9.170 130.450 121.223 0.095 0.000 2.264 97 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 97 L C -0.794 176.172 176.870 0.161 0.000 1.044 97 L CA 0.255 55.168 54.840 0.122 0.000 0.807 97 L CB 0.570 42.658 42.059 0.047 0.000 1.192 97 L HN 0.690 nan 8.230 nan 0.000 0.425 98 K N 3.181 123.702 120.400 0.202 0.000 2.533 98 K HA 0.563 4.883 4.320 -0.000 0.000 0.272 98 K C -1.239 175.328 176.600 -0.055 0.000 0.985 98 K CA -1.069 55.280 56.287 0.104 0.000 0.876 98 K CB 1.394 33.915 32.500 0.034 0.000 1.452 98 K HN 0.278 nan 8.250 nan 0.000 0.439 99 K N 1.631 121.866 120.400 -0.276 0.000 2.322 99 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 99 K C 0.050 176.528 176.600 -0.203 0.000 1.042 99 K CA -0.417 55.599 56.287 -0.451 0.000 0.958 99 K CB 1.156 33.396 32.500 -0.433 0.000 0.984 99 K HN 0.430 nan 8.250 nan 0.000 0.473 100 R N 0.000 120.400 120.500 -0.166 0.000 2.786 100 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 100 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 100 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535