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 3m9q_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRDETPLFHK GEIVLCYEPD KSKARVLYTS KVLNVFERRN EHGLRFYEYK DATA SEQUENCE IHFQGWRPSY DRAVRATVLL KDTEENRQLQ RELAEAAKL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.866 176.870 -0.006 0.000 1.165 4 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 4 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 5 R N -0.372 120.141 120.500 0.022 0.000 2.766 5 R HA 0.632 4.973 4.340 0.001 0.000 0.270 5 R C -1.826 174.515 176.300 0.068 0.000 1.035 5 R CA -0.549 55.574 56.100 0.039 0.000 0.911 5 R CB 0.608 30.931 30.300 0.039 0.000 1.243 5 R HN 0.084 nan 8.270 nan 0.000 0.460 6 D N 1.821 122.265 120.400 0.073 0.000 2.488 6 D HA 0.045 4.685 4.640 0.001 0.000 0.238 6 D C -0.175 176.208 176.300 0.139 0.000 1.138 6 D CA 0.562 54.622 54.000 0.100 0.000 0.873 6 D CB 0.679 41.534 40.800 0.092 0.000 1.183 6 D HN 0.267 nan 8.370 nan 0.000 0.458 7 E N 0.378 120.701 120.200 0.204 0.000 2.392 7 E HA 0.188 4.539 4.350 0.001 0.000 0.256 7 E C -0.159 176.635 176.600 0.323 0.000 1.145 7 E CA -0.006 56.561 56.400 0.279 0.000 0.929 7 E CB 0.737 30.688 29.700 0.419 0.000 0.998 7 E HN 0.270 nan 8.360 nan 0.000 0.442 8 T N 3.027 117.701 114.554 0.200 0.000 2.859 8 T HA 0.315 4.666 4.350 0.001 0.000 0.281 8 T C -2.348 172.270 174.700 -0.136 0.000 1.005 8 T CA -1.503 60.630 62.100 0.055 0.000 1.025 8 T CB 1.307 70.180 68.868 0.009 0.000 0.977 8 T HN 0.307 nan 8.240 nan 0.000 0.458 9 P HA 0.269 nan 4.420 nan 0.000 0.276 9 P C -0.090 177.094 177.300 -0.193 0.000 1.235 9 P CA -0.208 62.534 63.100 -0.597 0.000 0.772 9 P CB 0.907 32.117 31.700 -0.817 0.000 0.871 10 L N 1.538 122.712 121.223 -0.081 0.000 2.701 10 L HA 0.304 4.645 4.340 0.001 0.000 0.238 10 L C 0.219 176.642 176.870 -0.745 0.000 1.106 10 L CA 0.316 54.902 54.840 -0.423 0.000 0.898 10 L CB 0.033 41.742 42.059 -0.583 0.000 1.188 10 L HN 0.243 nan 8.230 nan 0.000 0.508 11 F N -0.943 119.032 119.950 0.040 0.000 2.603 11 F HA 0.464 4.991 4.527 0.000 0.000 0.317 11 F C 0.140 176.028 175.800 0.147 0.000 1.066 11 F CA -1.034 56.959 58.000 -0.012 0.000 0.941 11 F CB 1.298 40.152 39.000 -0.243 0.000 1.291 11 F HN -0.094 nan 8.300 nan 0.000 0.472 12 H N -0.599 118.627 119.070 0.261 0.000 2.797 12 H HA 0.422 4.979 4.556 0.001 0.000 0.372 12 H C -0.994 174.429 175.328 0.157 0.000 1.168 12 H CA -1.281 54.870 56.048 0.172 0.000 1.163 12 H CB 1.796 31.612 29.762 0.090 0.000 1.778 12 H HN 0.624 nan 8.280 nan 0.000 0.551 13 K N 0.388 120.935 120.400 0.246 0.000 2.511 13 K HA 0.087 4.408 4.320 0.001 0.000 0.280 13 K C 0.915 177.623 176.600 0.180 0.000 1.008 13 K CA 1.637 58.021 56.287 0.162 0.000 1.050 13 K CB -0.279 32.301 32.500 0.133 0.000 0.889 13 K HN 1.001 nan 8.250 nan 0.000 0.484 14 G N 2.656 111.506 108.800 0.083 0.000 2.241 14 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 14 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 14 G C 0.022 174.934 174.900 0.020 0.000 0.998 14 G CA 0.283 45.428 45.100 0.075 0.000 0.621 14 G HN 0.711 nan 8.290 nan 0.000 0.519 15 E N 0.974 121.093 120.200 -0.134 0.000 2.392 15 E HA 0.365 4.716 4.350 0.001 0.000 0.264 15 E C 0.390 176.925 176.600 -0.109 0.000 1.024 15 E CA -0.647 55.608 56.400 -0.242 0.000 0.903 15 E CB 0.212 29.532 29.700 -0.633 0.000 0.963 15 E HN 0.170 nan 8.360 nan 0.000 0.432 16 I N 5.637 126.174 120.570 -0.054 0.000 2.371 16 I HA 0.122 4.293 4.170 0.001 0.000 0.290 16 I C 0.336 176.418 176.117 -0.059 0.000 1.028 16 I CA -0.161 61.116 61.300 -0.039 0.000 1.345 16 I CB 0.261 38.259 38.000 -0.003 0.000 1.407 16 I HN 0.320 nan 8.210 nan 0.000 0.501 17 V N 5.506 125.357 119.914 -0.105 0.000 3.102 17 V HA 0.658 4.778 4.120 0.001 0.000 0.312 17 V C -0.730 175.282 176.094 -0.136 0.000 1.135 17 V CA -1.032 61.170 62.300 -0.162 0.000 1.022 17 V CB 2.562 34.150 31.823 -0.392 0.000 1.056 17 V HN 0.449 nan 8.190 nan 0.000 0.436 18 L N 2.151 123.282 121.223 -0.152 0.000 2.296 18 L HA 0.655 4.996 4.340 0.001 0.000 0.286 18 L C -0.417 176.341 176.870 -0.186 0.000 1.023 18 L CA -0.305 54.451 54.840 -0.139 0.000 0.812 18 L CB 1.541 43.505 42.059 -0.160 0.000 1.223 18 L HN 0.892 nan 8.230 nan 0.000 0.421 19 C N 3.362 122.614 119.300 -0.080 0.000 2.322 19 C HA 0.497 4.958 4.460 0.001 0.000 0.324 19 C C 0.006 175.003 174.990 0.012 0.000 1.284 19 C CA -0.613 58.408 59.018 0.006 0.000 1.606 19 C CB 0.231 28.095 27.740 0.207 0.000 2.251 19 C HN 0.598 nan 8.230 nan 0.000 0.502 20 Y N 3.020 123.349 120.300 0.049 0.000 2.511 20 Y HA 0.243 4.793 4.550 -0.000 0.000 0.332 20 Y C 0.885 176.831 175.900 0.078 0.000 1.177 20 Y CA 0.804 58.911 58.100 0.011 0.000 1.422 20 Y CB 0.398 38.860 38.460 0.002 0.000 1.271 20 Y HN 0.748 nan 8.280 nan 0.000 0.550 21 E N 6.166 126.493 120.200 0.211 0.000 2.558 21 E HA -0.060 4.291 4.350 0.001 0.000 0.255 21 E C -1.823 174.872 176.600 0.159 0.000 0.968 21 E CA -0.814 55.723 56.400 0.229 0.000 0.939 21 E CB 0.608 30.380 29.700 0.120 0.000 0.921 21 E HN 0.333 nan 8.360 nan 0.000 0.477 22 P HA -0.012 nan 4.420 nan 0.000 0.230 22 P C -0.299 177.024 177.300 0.039 0.000 1.168 22 P CA 0.222 63.368 63.100 0.076 0.000 0.793 22 P CB 0.197 31.936 31.700 0.065 0.000 0.851 23 D N 1.208 121.627 120.400 0.031 0.000 2.346 23 D HA 0.017 4.658 4.640 0.001 0.000 0.260 23 D C 0.858 177.164 176.300 0.010 0.000 1.252 23 D CA 0.103 54.111 54.000 0.012 0.000 0.895 23 D CB 0.657 41.460 40.800 0.005 0.000 1.097 23 D HN -0.029 nan 8.370 nan 0.000 0.489 24 K N 1.368 121.769 120.400 0.001 0.000 2.504 24 K HA -0.052 4.269 4.320 0.001 0.000 0.195 24 K C 1.607 178.201 176.600 -0.009 0.000 1.036 24 K CA 0.446 56.728 56.287 -0.009 0.000 0.984 24 K CB 0.175 32.667 32.500 -0.013 0.000 0.788 24 K HN 0.363 nan 8.250 nan 0.000 0.488 25 S N 0.072 115.769 115.700 -0.005 0.000 2.558 25 S HA 0.075 4.546 4.470 0.001 0.000 0.217 25 S C 0.530 175.128 174.600 -0.002 0.000 0.975 25 S CA 0.006 58.204 58.200 -0.004 0.000 0.912 25 S CB 0.170 63.368 63.200 -0.004 0.000 0.776 25 S HN -0.059 nan 8.310 nan 0.000 0.526 26 K N 2.083 122.483 120.400 0.001 0.000 2.123 26 K HA 0.658 4.979 4.320 0.001 0.000 0.259 26 K C -0.078 176.522 176.600 0.001 0.000 0.960 26 K CA -0.441 55.849 56.287 0.004 0.000 0.872 26 K CB 1.327 33.836 32.500 0.014 0.000 1.079 26 K HN 0.231 nan 8.250 nan 0.000 0.440 27 A N 3.092 125.912 122.820 -0.000 0.000 2.565 27 A HA -0.010 4.311 4.320 0.001 0.000 0.237 27 A C 0.172 177.756 177.584 -0.000 0.000 1.053 27 A CA 0.207 52.243 52.037 -0.002 0.000 0.755 27 A CB -0.127 18.872 19.000 -0.002 0.000 0.980 27 A HN 0.596 nan 8.150 nan 0.000 0.506 28 R N 0.362 120.866 120.500 0.006 0.000 2.489 28 R HA 0.351 4.692 4.340 0.001 0.000 0.287 28 R C -0.013 176.310 176.300 0.038 0.000 1.053 28 R CA 0.384 56.509 56.100 0.041 0.000 1.036 28 R CB 0.330 30.654 30.300 0.041 0.000 0.966 28 R HN 0.715 nan 8.270 nan 0.000 0.432 29 V N 0.584 120.497 119.914 -0.002 0.000 3.159 29 V HA 0.614 4.734 4.120 0.001 0.000 0.308 29 V C -0.876 175.021 176.094 -0.328 0.000 1.190 29 V CA -1.241 60.956 62.300 -0.171 0.000 1.037 29 V CB 2.148 33.802 31.823 -0.281 0.000 1.060 29 V HN 0.535 nan 8.190 nan 0.000 0.437 30 L N 2.002 122.958 121.223 -0.445 0.000 2.346 30 L HA 0.652 4.993 4.340 0.001 0.000 0.276 30 L C -1.427 175.157 176.870 -0.476 0.000 1.006 30 L CA -0.508 54.042 54.840 -0.482 0.000 0.817 30 L CB 2.025 43.841 42.059 -0.405 0.000 1.272 30 L HN 0.684 nan 8.230 nan 0.000 0.421 31 Y N 0.449 120.735 120.300 -0.023 0.000 2.341 31 Y HA 0.325 4.877 4.550 0.003 0.000 0.337 31 Y C 0.567 176.511 175.900 0.074 0.000 1.014 31 Y CA -0.984 57.156 58.100 0.065 0.000 1.111 31 Y CB 1.686 40.231 38.460 0.141 0.000 1.194 31 Y HN 0.430 nan 8.280 nan 0.000 0.462 32 T N 3.218 117.904 114.554 0.220 0.000 2.817 32 T HA 0.383 4.734 4.350 0.001 0.000 0.295 32 T C -0.131 174.651 174.700 0.137 0.000 0.958 32 T CA -0.082 62.092 62.100 0.122 0.000 1.157 32 T CB 0.042 68.965 68.868 0.092 0.000 0.898 32 T HN 0.596 nan 8.240 nan 0.000 0.536 33 S N 2.309 118.030 115.700 0.035 0.000 2.627 33 S HA 0.636 5.107 4.470 0.001 0.000 0.283 33 S C -0.726 173.834 174.600 -0.067 0.000 1.127 33 S CA -1.086 57.075 58.200 -0.066 0.000 0.863 33 S CB 2.303 65.381 63.200 -0.202 0.000 1.121 33 S HN 0.681 nan 8.310 nan 0.000 0.479 34 K N 1.419 121.782 120.400 -0.061 0.000 2.397 34 K HA 0.583 4.904 4.320 0.001 0.000 0.253 34 K C -1.406 175.165 176.600 -0.047 0.000 0.932 34 K CA -0.600 55.673 56.287 -0.024 0.000 0.795 34 K CB 1.308 33.838 32.500 0.051 0.000 1.159 34 K HN 0.441 nan 8.250 nan 0.000 0.424 35 V N 6.617 126.501 119.914 -0.050 0.000 2.470 35 V HA 0.066 4.187 4.120 0.001 0.000 0.276 35 V C 1.200 177.310 176.094 0.026 0.000 1.040 35 V CA -0.020 62.273 62.300 -0.010 0.000 1.008 35 V CB 0.883 32.715 31.823 0.014 0.000 0.990 35 V HN 0.833 nan 8.190 nan 0.000 0.477 36 L N 3.437 124.682 121.223 0.035 0.000 2.298 36 L HA 0.316 4.657 4.340 0.001 0.000 0.209 36 L C 0.985 177.883 176.870 0.048 0.000 1.084 36 L CA 0.626 55.485 54.840 0.032 0.000 0.816 36 L CB 0.133 42.206 42.059 0.023 0.000 0.967 36 L HN 0.773 nan 8.230 nan 0.000 0.460 37 N N -0.720 118.024 118.700 0.073 0.000 2.636 37 N HA 0.250 4.991 4.740 0.001 0.000 0.261 37 N C -1.841 173.734 175.510 0.109 0.000 1.195 37 N CA -0.271 52.825 53.050 0.077 0.000 0.902 37 N CB 2.854 41.363 38.487 0.037 0.000 1.627 37 N HN -0.306 nan 8.380 nan 0.000 0.491 38 V N 3.213 123.192 119.914 0.108 0.000 2.407 38 V HA 0.498 4.619 4.120 0.001 0.000 0.291 38 V C -0.899 175.284 176.094 0.147 0.000 1.018 38 V CA -0.666 61.670 62.300 0.061 0.000 0.842 38 V CB 0.820 32.689 31.823 0.076 0.000 0.996 38 V HN 0.530 nan 8.190 nan 0.000 0.426 39 F N 4.071 123.968 119.950 -0.089 0.000 2.426 39 F HA 0.537 5.064 4.527 0.001 0.000 0.348 39 F C 0.134 175.821 175.800 -0.188 0.000 1.124 39 F CA -1.232 56.709 58.000 -0.098 0.000 1.008 39 F CB 1.465 40.401 39.000 -0.106 0.000 1.139 39 F HN 0.626 nan 8.300 nan 0.000 0.452 40 E N 6.769 126.690 120.200 -0.464 0.000 2.229 40 E HA 0.408 4.759 4.350 0.001 0.000 0.283 40 E C -0.784 175.103 176.600 -1.189 0.000 1.030 40 E CA -0.379 55.531 56.400 -0.817 0.000 0.836 40 E CB 0.709 30.183 29.700 -0.377 0.000 1.068 40 E HN 0.727 nan 8.360 nan 0.000 0.401 41 R N 3.235 122.956 120.500 -1.297 0.000 2.867 41 R HA 0.548 4.889 4.340 0.001 0.000 0.268 41 R C -0.576 175.200 176.300 -0.873 0.000 1.014 41 R CA -1.006 54.386 56.100 -1.181 0.000 0.946 41 R CB 1.902 31.308 30.300 -1.491 0.000 1.208 41 R HN 0.432 nan 8.270 nan 0.000 0.477 42 R N 1.004 121.230 120.500 -0.457 0.000 2.562 42 R HA 0.240 4.581 4.340 0.001 0.000 0.298 42 R C -0.279 176.080 176.300 0.098 0.000 0.961 42 R CA -0.910 55.104 56.100 -0.144 0.000 0.881 42 R CB 1.423 31.662 30.300 -0.102 0.000 1.159 42 R HN 0.694 nan 8.270 nan 0.000 0.450 43 N N 0.596 119.449 118.700 0.255 0.000 2.381 43 N HA -0.055 4.686 4.740 0.001 0.000 0.289 43 N C 0.591 176.108 175.510 0.013 0.000 1.288 43 N CA -0.355 52.804 53.050 0.183 0.000 0.960 43 N CB 0.211 38.751 38.487 0.087 0.000 1.116 43 N HN 0.637 nan 8.380 nan 0.000 0.557 44 E N -2.075 118.044 120.200 -0.134 0.000 2.268 44 E HA -0.167 4.183 4.350 0.001 0.000 0.195 44 E C 0.450 176.904 176.600 -0.243 0.000 0.995 44 E CA 0.992 57.254 56.400 -0.230 0.000 0.836 44 E CB -0.443 29.047 29.700 -0.351 0.000 0.763 44 E HN 0.535 nan 8.360 nan 0.000 0.491 45 H N 0.042 119.121 119.070 0.016 0.000 2.539 45 H HA 0.198 4.755 4.556 0.001 0.000 0.269 45 H C 1.307 176.643 175.328 0.014 0.000 0.980 45 H CA 0.650 56.705 56.048 0.011 0.000 1.152 45 H CB 1.008 30.775 29.762 0.008 0.000 1.407 45 H HN 0.447 nan 8.280 nan 0.000 0.564 46 G N 1.037 109.890 108.800 0.089 0.000 2.143 46 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 46 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 46 G C 0.099 175.031 174.900 0.054 0.000 0.991 46 G CA 0.139 45.270 45.100 0.052 0.000 0.689 46 G HN 0.275 nan 8.290 nan 0.000 0.522 47 L N -0.277 121.001 121.223 0.092 0.000 2.344 47 L HA 0.617 4.958 4.340 0.001 0.000 0.272 47 L C 1.134 178.050 176.870 0.076 0.000 1.035 47 L CA -1.171 53.717 54.840 0.081 0.000 0.807 47 L CB 1.142 43.264 42.059 0.104 0.000 1.237 47 L HN 0.076 nan 8.230 nan 0.000 0.442 48 R N 1.780 122.290 120.500 0.016 0.000 2.441 48 R HA 0.510 4.851 4.340 0.001 0.000 0.284 48 R C -0.943 175.335 176.300 -0.037 0.000 1.070 48 R CA -0.092 55.932 56.100 -0.127 0.000 1.047 48 R CB 0.732 30.924 30.300 -0.181 0.000 1.016 48 R HN 0.444 nan 8.270 nan 0.000 0.477 49 F N -0.576 119.134 119.950 -0.399 0.000 2.643 49 F HA 0.551 5.079 4.527 0.001 0.000 0.314 49 F C -1.532 173.856 175.800 -0.687 0.000 1.096 49 F CA -1.508 56.294 58.000 -0.330 0.000 0.953 49 F CB 1.109 40.046 39.000 -0.105 0.000 1.345 49 F HN 0.253 nan 8.300 nan 0.000 0.468 50 Y N 0.451 120.773 120.300 0.036 0.000 2.364 50 Y HA 0.460 5.011 4.550 0.001 0.000 0.340 50 Y C -0.538 175.253 175.900 -0.181 0.000 0.975 50 Y CA -0.872 57.079 58.100 -0.249 0.000 1.089 50 Y CB 1.954 40.208 38.460 -0.342 0.000 1.192 50 Y HN 0.556 nan 8.280 nan 0.000 0.454 51 E N 3.153 123.258 120.200 -0.157 0.000 2.133 51 E HA 0.252 4.603 4.350 0.001 0.000 0.274 51 E C -1.618 174.926 176.600 -0.093 0.000 0.930 51 E CA -0.759 55.656 56.400 0.025 0.000 0.770 51 E CB 1.103 30.895 29.700 0.153 0.000 1.104 51 E HN 0.542 nan 8.360 nan 0.000 0.403 52 Y N 2.228 122.639 120.300 0.186 0.000 2.434 52 Y HA 0.183 4.734 4.550 0.002 0.000 0.341 52 Y C 0.503 176.444 175.900 0.068 0.000 0.965 52 Y CA -0.675 57.498 58.100 0.122 0.000 1.205 52 Y CB 0.805 39.309 38.460 0.073 0.000 1.121 52 Y HN 0.239 nan 8.280 nan 0.000 0.507 53 K N 5.879 126.374 120.400 0.157 0.000 2.349 53 K HA 0.417 4.738 4.320 0.001 0.000 0.288 53 K C -0.620 176.005 176.600 0.042 0.000 1.058 53 K CA -0.220 56.120 56.287 0.088 0.000 0.953 53 K CB 0.256 32.792 32.500 0.059 0.000 0.997 53 K HN 0.827 nan 8.250 nan 0.000 0.477 54 I N 0.527 121.072 120.570 -0.041 0.000 2.785 54 I HA 0.420 4.591 4.170 0.001 0.000 0.302 54 I C -1.097 174.855 176.117 -0.275 0.000 1.069 54 I CA -1.147 60.044 61.300 -0.180 0.000 1.045 54 I CB 1.834 39.641 38.000 -0.323 0.000 1.236 54 I HN 0.606 nan 8.210 nan 0.000 0.429 55 H N 3.713 122.572 119.070 -0.351 0.000 2.457 55 H HA 0.564 5.121 4.556 0.001 0.000 0.335 55 H C -1.714 173.370 175.328 -0.406 0.000 1.115 55 H CA -0.640 55.243 56.048 -0.274 0.000 1.219 55 H CB 1.280 30.998 29.762 -0.074 0.000 1.471 55 H HN 0.472 nan 8.280 nan 0.000 0.491 56 F N 3.703 123.376 119.950 -0.461 0.000 2.421 56 F HA 0.185 4.713 4.527 0.001 0.000 0.358 56 F C 0.424 176.073 175.800 -0.252 0.000 1.115 56 F CA -0.708 57.138 58.000 -0.256 0.000 1.160 56 F CB 0.821 39.657 39.000 -0.272 0.000 1.123 56 F HN 0.409 nan 8.300 nan 0.000 0.508 57 Q N 2.199 122.062 119.800 0.104 0.000 2.263 57 Q HA 0.213 4.554 4.340 0.001 0.000 0.289 57 Q C 1.243 177.297 176.000 0.089 0.000 1.061 57 Q CA 0.977 56.862 55.803 0.137 0.000 0.927 57 Q CB 0.641 29.457 28.738 0.129 0.000 1.154 57 Q HN 1.057 nan 8.270 nan 0.000 0.378 58 G N 2.163 110.979 108.800 0.027 0.000 2.175 58 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 58 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 58 G C -0.542 174.085 174.900 -0.455 0.000 0.982 58 G CA -0.243 44.733 45.100 -0.207 0.000 0.641 58 G HN 0.529 nan 8.290 nan 0.000 0.527 59 W N 1.407 122.663 121.300 -0.072 0.000 2.639 59 W HA 0.730 5.390 4.660 0.001 0.000 0.347 59 W C 1.038 177.625 176.519 0.113 0.000 1.067 59 W CA -1.153 56.126 57.345 -0.111 0.000 1.218 59 W CB 0.720 29.974 29.460 -0.344 0.000 1.393 59 W HN 0.367 nan 8.180 nan 0.000 0.557 60 R N 1.484 122.284 120.500 0.500 0.000 2.738 60 R HA 0.246 4.587 4.340 0.001 0.000 0.268 60 R C -1.960 174.648 176.300 0.513 0.000 1.062 60 R CA -0.861 55.509 56.100 0.451 0.000 1.158 60 R CB 0.021 30.535 30.300 0.357 0.000 1.046 60 R HN 0.143 nan 8.270 nan 0.000 0.493 61 P HA -0.145 nan 4.420 nan 0.000 0.225 61 P C 0.963 178.401 177.300 0.230 0.000 1.148 61 P CA 1.472 64.771 63.100 0.332 0.000 0.779 61 P CB 0.054 31.860 31.700 0.178 0.000 0.780 62 S N -2.315 113.472 115.700 0.145 0.000 2.469 62 S HA -0.177 4.293 4.470 0.001 0.000 0.238 62 S C 1.512 176.059 174.600 -0.090 0.000 0.998 62 S CA 0.895 59.079 58.200 -0.027 0.000 0.957 62 S CB -1.485 61.625 63.200 -0.150 0.000 0.764 62 S HN 0.190 nan 8.310 nan 0.000 0.514 63 Y N 1.834 122.196 120.300 0.103 0.000 2.511 63 Y HA 0.266 4.817 4.550 0.002 0.000 0.279 63 Y C 0.403 176.419 175.900 0.192 0.000 1.157 63 Y CA -0.649 57.490 58.100 0.066 0.000 1.300 63 Y CB -0.264 38.184 38.460 -0.020 0.000 1.052 63 Y HN 0.191 nan 8.280 nan 0.000 0.529 64 D N 1.526 122.104 120.400 0.297 0.000 2.472 64 D HA 0.133 4.774 4.640 0.001 0.000 0.237 64 D C 0.109 176.516 176.300 0.179 0.000 1.141 64 D CA 0.620 54.749 54.000 0.214 0.000 0.875 64 D CB 0.565 41.466 40.800 0.169 0.000 1.192 64 D HN 0.216 nan 8.370 nan 0.000 0.450 65 R N 0.348 120.941 120.500 0.154 0.000 2.740 65 R HA 0.697 5.038 4.340 0.001 0.000 0.273 65 R C -1.051 175.313 176.300 0.108 0.000 0.998 65 R CA -1.031 55.163 56.100 0.156 0.000 0.900 65 R CB 1.971 32.427 30.300 0.259 0.000 1.223 65 R HN 0.417 nan 8.270 nan 0.000 0.466 66 A N 1.902 124.792 122.820 0.117 0.000 2.290 66 A HA 0.621 4.942 4.320 0.001 0.000 0.310 66 A C -0.070 177.613 177.584 0.165 0.000 1.202 66 A CA -0.502 51.617 52.037 0.137 0.000 0.837 66 A CB 0.619 19.701 19.000 0.136 0.000 1.139 66 A HN 0.510 nan 8.150 nan 0.000 0.509 67 V N 0.370 120.404 119.914 0.200 0.000 3.141 67 V HA 0.768 4.889 4.120 0.001 0.000 0.312 67 V C -0.438 175.844 176.094 0.315 0.000 1.157 67 V CA -1.396 61.033 62.300 0.214 0.000 1.041 67 V CB 1.699 33.623 31.823 0.170 0.000 1.071 67 V HN 0.856 nan 8.190 nan 0.000 0.441 68 R N 1.005 121.671 120.500 0.278 0.000 2.549 68 R HA 0.676 5.016 4.340 0.001 0.000 0.267 68 R C 1.321 177.806 176.300 0.308 0.000 1.045 68 R CA -0.054 56.258 56.100 0.353 0.000 1.115 68 R CB 1.274 31.716 30.300 0.237 0.000 1.121 68 R HN 1.062 nan 8.270 nan 0.000 0.543 69 A N 0.558 123.613 122.820 0.392 0.000 2.070 69 A HA -0.175 4.146 4.320 0.001 0.000 0.220 69 A C 2.033 179.727 177.584 0.184 0.000 1.159 69 A CA 2.254 54.430 52.037 0.232 0.000 0.656 69 A CB -0.611 18.619 19.000 0.382 0.000 0.800 69 A HN 0.819 nan 8.150 nan 0.000 0.453 70 T N -0.705 113.957 114.554 0.180 0.000 2.881 70 T HA -0.108 4.243 4.350 0.001 0.000 0.270 70 T C 1.459 176.248 174.700 0.148 0.000 1.068 70 T CA 2.217 64.403 62.100 0.143 0.000 1.131 70 T CB -0.611 68.322 68.868 0.109 0.000 0.871 70 T HN 0.794 nan 8.240 nan 0.000 0.479 71 V N -1.092 118.908 119.914 0.143 0.000 3.621 71 V HA 0.505 4.625 4.120 0.001 0.000 0.285 71 V C 0.503 176.683 176.094 0.143 0.000 1.346 71 V CA -0.394 62.031 62.300 0.207 0.000 1.104 71 V CB -0.690 31.244 31.823 0.184 0.000 0.913 71 V HN 0.325 nan 8.190 nan 0.000 0.432 72 L N 1.316 122.537 121.223 -0.003 0.000 2.331 72 L HA 0.654 4.995 4.340 0.001 0.000 0.275 72 L C -0.624 176.208 176.870 -0.064 0.000 1.022 72 L CA -0.564 54.129 54.840 -0.245 0.000 0.812 72 L CB 2.002 43.559 42.059 -0.836 0.000 1.257 72 L HN 0.122 nan 8.230 nan 0.000 0.435 73 L N 2.497 123.652 121.223 -0.114 0.000 2.370 73 L HA 0.486 4.826 4.340 0.001 0.000 0.266 73 L C -0.257 176.670 176.870 0.095 0.000 1.002 73 L CA -1.138 53.729 54.840 0.045 0.000 0.818 73 L CB 2.080 44.112 42.059 -0.045 0.000 1.325 73 L HN 0.468 nan 8.230 nan 0.000 0.418 74 K N 0.845 121.376 120.400 0.218 0.000 2.414 74 K HA -0.013 4.308 4.320 0.001 0.000 0.272 74 K C -0.233 176.406 176.600 0.065 0.000 0.993 74 K CA -0.056 56.338 56.287 0.179 0.000 0.964 74 K CB 0.620 33.192 32.500 0.120 0.000 0.925 74 K HN 0.460 nan 8.250 nan 0.000 0.487 75 D N 1.947 122.377 120.400 0.050 0.000 3.032 75 D HA -0.022 4.619 4.640 0.001 0.000 0.241 75 D C -0.207 176.104 176.300 0.019 0.000 1.196 75 D CA -0.081 53.931 54.000 0.018 0.000 0.927 75 D CB -0.192 40.617 40.800 0.015 0.000 1.129 75 D HN 0.433 nan 8.370 nan 0.000 0.458 76 T N -2.771 111.795 114.554 0.019 0.000 2.849 76 T HA 0.127 4.478 4.350 0.001 0.000 0.284 76 T C 1.350 176.054 174.700 0.007 0.000 1.004 76 T CA -0.673 61.436 62.100 0.015 0.000 1.021 76 T CB 1.695 70.573 68.868 0.017 0.000 1.013 76 T HN 0.004 nan 8.240 nan 0.000 0.527 77 E N 0.715 120.919 120.200 0.007 0.000 2.085 77 E HA -0.195 4.156 4.350 0.001 0.000 0.194 77 E C 1.749 178.350 176.600 0.001 0.000 0.994 77 E CA 1.713 58.115 56.400 0.004 0.000 0.801 77 E CB -0.430 29.273 29.700 0.005 0.000 0.743 77 E HN 0.777 nan 8.360 nan 0.000 0.453 78 E N 0.217 120.420 120.200 0.004 0.000 2.077 78 E HA -0.100 4.251 4.350 0.001 0.000 0.193 78 E C 1.744 178.344 176.600 -0.001 0.000 0.989 78 E CA 1.262 57.664 56.400 0.004 0.000 0.800 78 E CB -0.244 29.461 29.700 0.008 0.000 0.746 78 E HN 0.300 nan 8.360 nan 0.000 0.452 79 N N 0.264 118.962 118.700 -0.004 0.000 2.331 79 N HA -0.034 4.707 4.740 0.001 0.000 0.180 79 N C 1.537 177.026 175.510 -0.035 0.000 1.019 79 N CA 0.560 53.598 53.050 -0.020 0.000 0.881 79 N CB -0.040 38.433 38.487 -0.022 0.000 0.972 79 N HN 0.121 nan 8.380 nan 0.000 0.435 80 R N 0.643 121.129 120.500 -0.023 0.000 2.081 80 R HA -0.020 4.321 4.340 0.001 0.000 0.235 80 R C 1.916 178.203 176.300 -0.022 0.000 1.131 80 R CA 0.936 57.022 56.100 -0.023 0.000 0.960 80 R CB -0.040 30.254 30.300 -0.011 0.000 0.856 80 R HN 0.266 nan 8.270 nan 0.000 0.436 81 Q N 0.554 120.345 119.800 -0.014 0.000 2.079 81 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 81 Q C 2.215 178.207 176.000 -0.014 0.000 0.974 81 Q CA 0.976 56.773 55.803 -0.011 0.000 0.840 81 Q CB -0.322 28.413 28.738 -0.004 0.000 0.898 81 Q HN 0.218 nan 8.270 nan 0.000 0.430 82 L N 1.350 122.564 121.223 -0.016 0.000 2.042 82 L HA -0.227 4.114 4.340 0.001 0.000 0.210 82 L C 2.492 179.342 176.870 -0.034 0.000 1.076 82 L CA 2.047 56.878 54.840 -0.015 0.000 0.749 82 L CB -0.744 41.310 42.059 -0.008 0.000 0.893 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 Q N -0.643 119.121 119.800 -0.060 0.000 2.096 83 Q HA -0.265 4.075 4.340 0.001 0.000 0.204 83 Q C 2.343 178.310 176.000 -0.055 0.000 0.982 83 Q CA 2.029 57.783 55.803 -0.083 0.000 0.850 83 Q CB -0.091 28.592 28.738 -0.091 0.000 0.901 83 Q HN 0.523 nan 8.270 nan 0.000 0.422 84 R N 0.072 120.552 120.500 -0.034 0.000 2.092 84 R HA -0.141 4.200 4.340 0.001 0.000 0.231 84 R C 2.327 178.617 176.300 -0.018 0.000 1.119 84 R CA 1.495 57.582 56.100 -0.022 0.000 0.970 84 R CB -0.181 30.111 30.300 -0.014 0.000 0.864 84 R HN 0.434 nan 8.270 nan 0.000 0.440 85 E N 1.097 121.288 120.200 -0.015 0.000 2.051 85 E HA -0.179 4.172 4.350 0.001 0.000 0.192 85 E C 1.892 178.487 176.600 -0.009 0.000 0.991 85 E CA 0.977 57.372 56.400 -0.008 0.000 0.799 85 E CB 0.013 29.712 29.700 -0.002 0.000 0.748 85 E HN 0.265 nan 8.360 nan 0.000 0.449 86 L N 0.392 121.607 121.223 -0.013 0.000 2.093 86 L HA -0.133 4.208 4.340 0.001 0.000 0.208 86 L C 2.679 179.534 176.870 -0.025 0.000 1.085 86 L CA 0.974 55.806 54.840 -0.013 0.000 0.755 86 L CB -0.449 41.602 42.059 -0.013 0.000 0.904 86 L HN 0.241 nan 8.230 nan 0.000 0.435 87 A N -0.231 122.569 122.820 -0.035 0.000 1.898 87 A HA -0.250 4.071 4.320 0.001 0.000 0.216 87 A C 2.272 179.848 177.584 -0.014 0.000 1.181 87 A CA 1.793 53.811 52.037 -0.031 0.000 0.620 87 A CB -0.451 18.532 19.000 -0.029 0.000 0.819 87 A HN 0.470 nan 8.150 nan 0.000 0.442 88 E N -0.158 120.036 120.200 -0.010 0.000 2.072 88 E HA -0.086 4.265 4.350 0.001 0.000 0.191 88 E C 2.063 178.661 176.600 -0.003 0.000 0.985 88 E CA 0.919 57.316 56.400 -0.004 0.000 0.801 88 E CB -0.230 29.468 29.700 -0.004 0.000 0.750 88 E HN 0.527 nan 8.360 nan 0.000 0.452 89 A N 0.807 123.624 122.820 -0.004 0.000 2.015 89 A HA 0.022 4.343 4.320 0.001 0.000 0.219 89 A C 2.184 179.767 177.584 -0.002 0.000 1.163 89 A CA 1.391 53.427 52.037 -0.002 0.000 0.646 89 A CB -0.349 18.650 19.000 -0.001 0.000 0.806 89 A HN 0.355 nan 8.150 nan 0.000 0.448 90 A N -1.005 121.812 122.820 -0.004 0.000 2.251 90 A HA 0.179 4.500 4.320 0.001 0.000 0.209 90 A C 1.721 179.306 177.584 0.002 0.000 1.187 90 A CA 0.677 52.712 52.037 -0.003 0.000 0.823 90 A CB -0.183 18.811 19.000 -0.011 0.000 0.846 90 A HN 0.463 nan 8.150 nan 0.000 0.486 91 K N -0.724 119.677 120.400 0.003 0.000 2.393 91 K HA 0.266 4.587 4.320 0.001 0.000 0.193 91 K C 1.034 177.637 176.600 0.006 0.000 1.026 91 K CA 0.402 56.693 56.287 0.006 0.000 1.064 91 K CB -0.215 32.289 32.500 0.006 0.000 0.833 91 K HN 0.475 nan 8.250 nan 0.000 0.521 92 L N 0.000 121.225 121.223 0.004 0.000 2.949 92 L HA 0.000 4.341 4.340 0.001 0.000 0.249 92 L CA 0.000 54.842 54.840 0.004 0.000 0.813 92 L CB 0.000 42.060 42.059 0.002 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502