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 3buk_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSHRGEYSVc DSESLWVTDK SSAIDIRGHQ VTVLGEIKTG NSPVKQYFYE DATA SEQUENCE TRcKEARPVK NGcRGIDDKH WNSQcKTSQT YVRALTSENN KLVGWRWIRI DATA SEQUENCE DTScVcALSR K 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.583 176.600 -0.028 0.000 0.988 5 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 5 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 6 S N -0.797 114.859 115.700 -0.073 0.000 2.851 6 S HA 0.839 5.310 4.470 0.001 0.000 0.313 6 S C -0.781 173.721 174.600 -0.164 0.000 1.163 6 S CA -0.599 57.569 58.200 -0.053 0.000 0.850 6 S CB 1.350 64.540 63.200 -0.017 0.000 1.245 6 S HN 0.627 nan 8.310 nan 0.000 0.558 7 H N 0.266 119.314 119.070 -0.038 0.000 3.766 7 H HA 0.576 5.133 4.556 0.002 0.000 0.346 7 H C -0.841 174.437 175.328 -0.083 0.000 1.689 7 H CA -0.610 55.409 56.048 -0.048 0.000 1.205 7 H CB 1.167 30.902 29.762 -0.045 0.000 1.575 7 H HN 0.366 nan 8.280 nan 0.000 0.704 8 R N -0.721 119.854 120.500 0.124 0.000 2.621 8 R HA 0.416 4.756 4.340 0.001 0.000 0.292 8 R C 0.261 176.514 176.300 -0.077 0.000 0.969 8 R CA 0.027 56.124 56.100 -0.004 0.000 0.887 8 R CB 2.178 32.504 30.300 0.044 0.000 1.180 8 R HN 0.945 nan 8.270 nan 0.000 0.450 9 G N 1.838 110.541 108.800 -0.161 0.000 2.345 9 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 9 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 9 G C -0.129 174.538 174.900 -0.387 0.000 1.058 9 G CA 0.110 45.098 45.100 -0.186 0.000 0.632 9 G HN 0.605 nan 8.290 nan 0.000 0.508 10 E N -0.261 119.674 120.200 -0.443 0.000 2.249 10 E HA 0.766 5.117 4.350 0.001 0.000 0.263 10 E C -0.977 175.149 176.600 -0.789 0.000 0.950 10 E CA -1.179 54.919 56.400 -0.503 0.000 0.827 10 E CB 1.325 30.919 29.700 -0.177 0.000 1.220 10 E HN 0.439 nan 8.360 nan 0.000 0.411 11 Y N -0.485 119.826 120.300 0.019 0.000 2.576 11 Y HA 0.414 4.965 4.550 0.001 0.000 0.346 11 Y C -0.133 175.773 175.900 0.010 0.000 1.018 11 Y CA -1.290 56.818 58.100 0.014 0.000 1.050 11 Y CB 2.189 40.655 38.460 0.011 0.000 1.280 11 Y HN 0.392 nan 8.280 nan 0.000 0.474 12 S N 0.673 116.468 115.700 0.159 0.000 2.584 12 S HA 0.177 4.647 4.470 0.001 0.000 0.273 12 S C 1.162 175.810 174.600 0.079 0.000 1.311 12 S CA -0.516 57.736 58.200 0.088 0.000 1.034 12 S CB 1.362 64.597 63.200 0.059 0.000 0.939 12 S HN 0.682 nan 8.310 nan 0.000 0.513 13 V N -0.641 119.300 119.914 0.045 0.000 2.591 13 V HA 0.122 4.242 4.120 0.001 0.000 0.249 13 V C 0.565 176.667 176.094 0.014 0.000 1.053 13 V CA 0.681 62.997 62.300 0.026 0.000 1.068 13 V CB -0.690 31.136 31.823 0.005 0.000 0.689 13 V HN 0.748 nan 8.190 nan 0.000 0.462 14 c N 1.066 119.672 118.600 0.011 0.000 2.626 14 c HA 0.641 5.211 4.570 0.001 0.000 0.310 14 c C -0.744 173.351 174.090 0.008 0.000 1.191 14 c CA -0.823 55.508 56.329 0.003 0.000 1.517 14 c CB 1.408 43.913 42.510 -0.008 0.000 2.102 14 c HN 0.515 nan 8.230 nan 0.000 0.479 15 D N 1.884 122.286 120.400 0.005 0.000 2.198 15 D HA 0.483 5.124 4.640 0.001 0.000 0.245 15 D C -0.128 176.168 176.300 -0.007 0.000 1.079 15 D CA 0.358 54.361 54.000 0.005 0.000 0.854 15 D CB 1.802 42.607 40.800 0.008 0.000 1.148 15 D HN 0.709 nan 8.370 nan 0.000 0.456 16 S N 0.921 116.615 115.700 -0.010 0.000 2.648 16 S HA 0.749 5.220 4.470 0.001 0.000 0.305 16 S C -0.412 174.169 174.600 -0.031 0.000 1.094 16 S CA -0.916 57.269 58.200 -0.026 0.000 0.983 16 S CB 2.361 65.542 63.200 -0.031 0.000 1.101 16 S HN 0.472 nan 8.310 nan 0.000 0.514 17 E N 0.211 120.379 120.200 -0.054 0.000 2.343 17 E HA 0.690 5.041 4.350 0.001 0.000 0.270 17 E C -1.339 175.187 176.600 -0.124 0.000 0.895 17 E CA -1.030 55.332 56.400 -0.063 0.000 0.767 17 E CB 1.864 31.535 29.700 -0.048 0.000 1.248 17 E HN 0.442 nan 8.360 nan 0.000 0.440 18 S N 1.115 116.724 115.700 -0.151 0.000 2.578 18 S HA 0.751 5.222 4.470 0.001 0.000 0.301 18 S C -0.503 173.911 174.600 -0.309 0.000 1.091 18 S CA -0.869 57.129 58.200 -0.337 0.000 1.032 18 S CB 0.893 63.868 63.200 -0.374 0.000 1.064 18 S HN 0.547 nan 8.310 nan 0.000 0.508 19 L N -1.551 119.386 121.223 -0.477 0.000 2.622 19 L HA 0.730 5.071 4.340 0.001 0.000 0.258 19 L C -2.327 174.338 176.870 -0.342 0.000 0.996 19 L CA -1.118 53.555 54.840 -0.278 0.000 0.858 19 L CB 1.315 43.319 42.059 -0.091 0.000 1.449 19 L HN 0.688 nan 8.230 nan 0.000 0.411 20 W N 1.736 123.091 121.300 0.092 0.000 2.308 20 W HA 0.651 5.310 4.660 -0.001 0.000 0.311 20 W C -0.624 175.983 176.519 0.146 0.000 1.088 20 W CA -0.640 56.818 57.345 0.187 0.000 1.309 20 W CB 1.890 31.446 29.460 0.161 0.000 1.229 20 W HN 0.169 nan 8.180 nan 0.000 0.427 21 V N 3.912 124.067 119.914 0.402 0.000 2.333 21 V HA 0.161 4.282 4.120 0.001 0.000 0.274 21 V C 0.802 177.122 176.094 0.376 0.000 1.028 21 V CA -0.275 62.205 62.300 0.300 0.000 0.851 21 V CB 0.987 32.945 31.823 0.226 0.000 1.000 21 V HN 0.731 nan 8.190 nan 0.000 0.456 22 T N -1.202 113.502 114.554 0.250 0.000 3.023 22 T HA 0.072 4.423 4.350 0.001 0.000 0.253 22 T C 0.597 175.399 174.700 0.171 0.000 1.038 22 T CA 0.397 62.621 62.100 0.206 0.000 0.962 22 T CB -0.015 68.890 68.868 0.063 0.000 1.018 22 T HN 0.692 nan 8.240 nan 0.000 0.521 23 D N 0.122 120.616 120.400 0.157 0.000 2.620 23 D HA 0.132 4.773 4.640 0.001 0.000 0.260 23 D C 0.120 176.483 176.300 0.105 0.000 1.367 23 D CA -0.542 53.523 54.000 0.109 0.000 0.805 23 D CB -0.225 40.619 40.800 0.073 0.000 1.096 23 D HN 0.329 nan 8.370 nan 0.000 0.488 24 K N 1.075 121.564 120.400 0.148 0.000 2.383 24 K HA 0.183 4.503 4.320 0.001 0.000 0.286 24 K C 0.835 177.487 176.600 0.087 0.000 1.051 24 K CA 0.187 56.532 56.287 0.096 0.000 0.974 24 K CB 0.636 33.186 32.500 0.083 0.000 0.968 24 K HN 0.026 nan 8.250 nan 0.000 0.475 25 S N 1.209 116.935 115.700 0.044 0.000 2.524 25 S HA 0.074 4.544 4.470 0.001 0.000 0.222 25 S C 0.079 174.688 174.600 0.016 0.000 1.040 25 S CA 0.040 58.261 58.200 0.036 0.000 0.915 25 S CB 0.185 63.402 63.200 0.028 0.000 0.831 25 S HN 0.572 nan 8.310 nan 0.000 0.492 26 S N 0.302 116.003 115.700 0.003 0.000 2.546 26 S HA 0.910 5.381 4.470 0.001 0.000 0.274 26 S C -0.719 173.867 174.600 -0.022 0.000 1.121 26 S CA -0.378 57.819 58.200 -0.005 0.000 0.887 26 S CB 1.713 64.915 63.200 0.002 0.000 1.094 26 S HN 0.981 nan 8.310 nan 0.000 0.474 27 A N 1.606 124.414 122.820 -0.020 0.000 2.564 27 A HA 0.814 5.134 4.320 0.001 0.000 0.288 27 A C -1.327 176.267 177.584 0.016 0.000 1.164 27 A CA -0.893 51.128 52.037 -0.027 0.000 0.712 27 A CB 0.925 19.882 19.000 -0.073 0.000 1.303 27 A HN 0.758 nan 8.150 nan 0.000 0.418 28 I N 2.598 123.190 120.570 0.036 0.000 2.315 28 I HA 0.266 4.436 4.170 0.001 0.000 0.291 28 I C -0.105 176.091 176.117 0.132 0.000 1.006 28 I CA -0.320 61.027 61.300 0.080 0.000 1.265 28 I CB 0.531 38.577 38.000 0.076 0.000 1.387 28 I HN 0.873 nan 8.210 nan 0.000 0.475 29 D N 5.335 125.818 120.400 0.139 0.000 2.447 29 D HA 0.082 4.723 4.640 0.001 0.000 0.265 29 D C 1.184 177.586 176.300 0.171 0.000 1.250 29 D CA -0.429 53.665 54.000 0.158 0.000 1.046 29 D CB 1.093 41.953 40.800 0.101 0.000 1.095 29 D HN 0.484 nan 8.370 nan 0.000 0.555 30 I N -0.933 119.679 120.570 0.069 0.000 2.614 30 I HA -0.127 4.043 4.170 0.001 0.000 0.258 30 I C 1.499 177.613 176.117 -0.005 0.000 1.189 30 I CA 0.599 61.841 61.300 -0.097 0.000 1.462 30 I CB 0.069 37.797 38.000 -0.453 0.000 1.092 30 I HN 0.131 nan 8.210 nan 0.000 0.442 31 R N 1.161 121.672 120.500 0.018 0.000 2.319 31 R HA 0.187 4.528 4.340 0.001 0.000 0.204 31 R C 1.302 177.713 176.300 0.184 0.000 0.954 31 R CA 0.647 56.767 56.100 0.033 0.000 1.066 31 R CB -0.953 29.277 30.300 -0.117 0.000 0.991 31 R HN 0.477 nan 8.270 nan 0.000 0.486 32 G N 1.442 110.350 108.800 0.180 0.000 2.179 32 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 32 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 32 G C -0.006 175.044 174.900 0.250 0.000 1.010 32 G CA 0.455 45.671 45.100 0.194 0.000 0.736 32 G HN 0.525 nan 8.290 nan 0.000 0.513 33 H N -0.895 118.199 119.070 0.039 0.000 2.517 33 H HA 0.495 5.052 4.556 0.001 0.000 0.346 33 H C 0.319 175.664 175.328 0.028 0.000 1.222 33 H CA -0.601 55.464 56.048 0.029 0.000 1.314 33 H CB 1.126 30.902 29.762 0.024 0.000 1.609 33 H HN 0.265 nan 8.280 nan 0.000 0.571 34 Q N 1.942 121.818 119.800 0.127 0.000 2.274 34 Q HA 0.343 4.684 4.340 0.001 0.000 0.256 34 Q C -1.146 174.899 176.000 0.074 0.000 0.927 34 Q CA -0.635 55.212 55.803 0.073 0.000 0.939 34 Q CB 0.842 29.599 28.738 0.031 0.000 1.201 34 Q HN 0.445 nan 8.270 nan 0.000 0.426 35 V N 0.958 120.904 119.914 0.052 0.000 2.823 35 V HA 0.670 4.791 4.120 0.001 0.000 0.312 35 V C -0.361 175.741 176.094 0.013 0.000 1.072 35 V CA -0.721 61.599 62.300 0.033 0.000 0.937 35 V CB 2.055 33.895 31.823 0.029 0.000 1.013 35 V HN 0.744 nan 8.190 nan 0.000 0.430 36 T N 3.272 117.829 114.554 0.004 0.000 2.907 36 T HA 0.519 4.870 4.350 0.001 0.000 0.298 36 T C -0.090 174.604 174.700 -0.009 0.000 1.017 36 T CA -0.149 61.950 62.100 -0.002 0.000 1.118 36 T CB 1.246 70.110 68.868 -0.005 0.000 0.948 36 T HN 0.764 nan 8.240 nan 0.000 0.531 37 V N 4.655 124.572 119.914 0.005 0.000 2.347 37 V HA 0.266 4.387 4.120 0.001 0.000 0.280 37 V C 0.160 176.266 176.094 0.021 0.000 1.021 37 V CA -0.884 61.430 62.300 0.022 0.000 0.847 37 V CB 0.886 32.753 31.823 0.073 0.000 0.990 37 V HN 0.660 nan 8.190 nan 0.000 0.444 38 L N 3.698 124.906 121.223 -0.025 0.000 2.483 38 L HA 0.253 4.593 4.340 0.001 0.000 0.276 38 L C 1.707 178.580 176.870 0.005 0.000 1.213 38 L CA 1.195 56.014 54.840 -0.035 0.000 0.843 38 L CB 0.569 42.569 42.059 -0.098 0.000 1.107 38 L HN 0.730 nan 8.230 nan 0.000 0.487 39 G N 1.419 110.227 108.800 0.012 0.000 2.623 39 G HA2 0.033 3.993 3.960 0.001 0.000 0.214 39 G HA3 0.033 3.993 3.960 0.001 0.000 0.214 39 G C 0.269 175.182 174.900 0.022 0.000 1.138 39 G CA 0.410 45.531 45.100 0.036 0.000 0.794 39 G HN 0.718 nan 8.290 nan 0.000 0.535 40 E N -1.174 119.018 120.200 -0.012 0.000 2.460 40 E HA 0.620 4.971 4.350 0.001 0.000 0.277 40 E C -1.613 174.953 176.600 -0.056 0.000 1.010 40 E CA -1.123 55.265 56.400 -0.019 0.000 0.838 40 E CB 1.263 30.963 29.700 -0.001 0.000 1.448 40 E HN 0.009 nan 8.360 nan 0.000 0.462 41 I N 1.039 121.588 120.570 -0.036 0.000 2.439 41 I HA 0.306 4.476 4.170 0.001 0.000 0.283 41 I C -0.876 175.245 176.117 0.006 0.000 1.023 41 I CA -1.197 60.084 61.300 -0.031 0.000 1.100 41 I CB 1.595 39.607 38.000 0.021 0.000 1.238 41 I HN 0.280 nan 8.210 nan 0.000 0.445 42 K N 3.926 124.326 120.400 0.001 0.000 2.436 42 K HA 0.246 4.566 4.320 0.001 0.000 0.282 42 K C 0.108 176.731 176.600 0.038 0.000 1.044 42 K CA 0.345 56.641 56.287 0.015 0.000 1.028 42 K CB 0.468 32.972 32.500 0.007 0.000 0.919 42 K HN 0.491 nan 8.250 nan 0.000 0.474 43 T N 1.049 115.621 114.554 0.031 0.000 2.893 43 T HA 0.327 4.678 4.350 0.001 0.000 0.279 43 T C 1.605 176.318 174.700 0.023 0.000 0.991 43 T CA -0.196 61.923 62.100 0.033 0.000 0.950 43 T CB 1.237 70.121 68.868 0.026 0.000 1.223 43 T HN 0.655 nan 8.240 nan 0.000 0.585 44 G N 1.176 109.988 108.800 0.019 0.000 2.679 44 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 44 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 44 G C 1.343 176.248 174.900 0.010 0.000 1.267 44 G CA 1.209 46.316 45.100 0.013 0.000 0.799 44 G HN 0.545 nan 8.290 nan 0.000 0.606 45 N N -0.249 118.456 118.700 0.008 0.000 2.234 45 N HA 0.114 4.855 4.740 0.001 0.000 0.217 45 N C 0.899 176.412 175.510 0.006 0.000 1.028 45 N CA 0.337 53.391 53.050 0.005 0.000 1.080 45 N CB -0.464 38.025 38.487 0.003 0.000 1.341 45 N HN 0.203 nan 8.380 nan 0.000 0.574 46 S N 1.601 117.304 115.700 0.005 0.000 2.548 46 S HA 0.339 4.809 4.470 0.001 0.000 0.277 46 S C -2.511 172.095 174.600 0.009 0.000 1.315 46 S CA -1.265 56.938 58.200 0.005 0.000 1.050 46 S CB 0.551 63.752 63.200 0.003 0.000 0.918 46 S HN 0.141 nan 8.310 nan 0.000 0.497 47 P HA 0.219 nan 4.420 nan 0.000 0.278 47 P C -0.703 176.606 177.300 0.015 0.000 1.238 47 P CA -0.476 62.630 63.100 0.011 0.000 0.794 47 P CB 0.786 32.489 31.700 0.006 0.000 0.955 48 V N 1.108 121.033 119.914 0.019 0.000 2.547 48 V HA 0.424 4.545 4.120 0.001 0.000 0.299 48 V C -0.020 176.094 176.094 0.033 0.000 1.040 48 V CA -0.919 61.396 62.300 0.026 0.000 0.913 48 V CB 1.280 33.115 31.823 0.020 0.000 0.992 48 V HN 0.321 nan 8.190 nan 0.000 0.449 49 K N 3.863 124.309 120.400 0.078 0.000 2.350 49 K HA 0.206 4.526 4.320 0.001 0.000 0.279 49 K C -0.244 176.421 176.600 0.109 0.000 1.027 49 K CA 0.019 56.379 56.287 0.122 0.000 0.969 49 K CB 1.069 33.678 32.500 0.181 0.000 0.954 49 K HN 0.924 nan 8.250 nan 0.000 0.474 50 Q N 3.972 123.796 119.800 0.041 0.000 2.331 50 Q HA 0.192 4.533 4.340 0.001 0.000 0.257 50 Q C -1.450 174.519 176.000 -0.051 0.000 0.957 50 Q CA -0.501 55.221 55.803 -0.135 0.000 0.923 50 Q CB 0.468 29.119 28.738 -0.146 0.000 1.212 50 Q HN 0.497 nan 8.270 nan 0.000 0.443 51 Y N 1.534 121.647 120.300 -0.311 0.000 2.715 51 Y HA 0.774 5.326 4.550 0.002 0.000 0.331 51 Y C -1.648 173.949 175.900 -0.505 0.000 1.197 51 Y CA -1.717 56.263 58.100 -0.199 0.000 1.079 51 Y CB 1.120 39.621 38.460 0.068 0.000 1.298 51 Y HN 0.356 nan 8.280 nan 0.000 0.477 52 F N 0.232 120.417 119.950 0.392 0.000 2.565 52 F HA 0.396 4.923 4.527 0.000 0.000 0.313 52 F C -1.247 174.731 175.800 0.297 0.000 1.091 52 F CA -1.092 57.066 58.000 0.265 0.000 0.915 52 F CB 1.807 40.894 39.000 0.145 0.000 1.208 52 F HN 0.542 nan 8.300 nan 0.000 0.453 53 Y N 2.933 123.331 120.300 0.164 0.000 2.454 53 Y HA 0.431 4.982 4.550 0.002 0.000 0.345 53 Y C -0.404 175.410 175.900 -0.143 0.000 0.970 53 Y CA -0.387 57.542 58.100 -0.285 0.000 1.204 53 Y CB 0.304 38.438 38.460 -0.542 0.000 1.122 53 Y HN 0.586 nan 8.280 nan 0.000 0.514 54 E N 2.873 122.755 120.200 -0.531 0.000 2.221 54 E HA 0.432 4.783 4.350 0.001 0.000 0.268 54 E C -0.901 175.375 176.600 -0.540 0.000 0.933 54 E CA -0.996 55.175 56.400 -0.382 0.000 0.809 54 E CB 2.026 31.622 29.700 -0.175 0.000 1.190 54 E HN 0.555 nan 8.360 nan 0.000 0.406 55 T N 1.230 115.583 114.554 -0.335 0.000 2.916 55 T HA 0.609 4.960 4.350 0.001 0.000 0.298 55 T C -1.170 173.439 174.700 -0.152 0.000 1.031 55 T CA -0.829 61.109 62.100 -0.271 0.000 0.993 55 T CB 0.941 69.651 68.868 -0.263 0.000 1.045 55 T HN 0.648 nan 8.240 nan 0.000 0.454 56 R N 1.775 122.201 120.500 -0.124 0.000 2.817 56 R HA 0.768 5.109 4.340 0.001 0.000 0.268 56 R C -0.877 175.386 176.300 -0.062 0.000 1.027 56 R CA -0.954 55.096 56.100 -0.083 0.000 0.928 56 R CB 0.403 30.657 30.300 -0.077 0.000 1.228 56 R HN 0.603 nan 8.270 nan 0.000 0.469 57 c N 2.037 120.609 118.600 -0.047 0.000 2.642 57 c HA 0.096 4.666 4.570 0.001 0.000 0.420 57 c C 1.794 175.865 174.090 -0.030 0.000 1.349 57 c CA -0.171 56.138 56.329 -0.034 0.000 1.821 57 c CB 0.173 42.666 42.510 -0.028 0.000 2.637 57 c HN 0.817 nan 8.230 nan 0.000 0.605 58 K N 1.354 121.741 120.400 -0.023 0.000 2.097 58 K HA -0.083 4.238 4.320 0.001 0.000 0.206 58 K C 0.879 177.471 176.600 -0.015 0.000 1.049 58 K CA 1.426 57.702 56.287 -0.018 0.000 0.933 58 K CB 0.158 32.651 32.500 -0.011 0.000 0.717 58 K HN 0.890 nan 8.250 nan 0.000 0.442 59 E N -2.747 117.445 120.200 -0.014 0.000 2.416 59 E HA 0.304 4.655 4.350 0.001 0.000 0.280 59 E C -0.390 176.203 176.600 -0.012 0.000 1.055 59 E CA -0.300 56.093 56.400 -0.011 0.000 0.825 59 E CB 1.183 30.878 29.700 -0.008 0.000 1.312 59 E HN -0.112 nan 8.360 nan 0.000 0.452 60 A N 0.935 123.749 122.820 -0.010 0.000 2.016 60 A HA -0.015 4.305 4.320 0.001 0.000 0.217 60 A C 0.760 178.341 177.584 -0.006 0.000 1.162 60 A CA 1.090 53.122 52.037 -0.009 0.000 0.662 60 A CB -0.297 18.698 19.000 -0.007 0.000 0.812 60 A HN 0.425 nan 8.150 nan 0.000 0.450 61 R N -1.204 119.293 120.500 -0.005 0.000 2.547 61 R HA 0.457 4.798 4.340 0.001 0.000 0.280 61 R C -2.851 173.446 176.300 -0.005 0.000 1.630 61 R CA -2.381 53.717 56.100 -0.003 0.000 1.470 61 R CB -0.716 29.584 30.300 -0.001 0.000 1.178 61 R HN 0.017 nan 8.270 nan 0.000 0.591 62 P HA -0.190 nan 4.420 nan 0.000 0.216 62 P C 0.277 177.571 177.300 -0.010 0.000 1.153 62 P CA 1.249 64.345 63.100 -0.006 0.000 0.858 62 P CB 0.188 31.885 31.700 -0.004 0.000 0.789 63 V N -7.404 112.504 119.914 -0.010 0.000 3.019 63 V HA 0.728 4.849 4.120 0.001 0.000 0.317 63 V C 1.663 177.752 176.094 -0.008 0.000 1.094 63 V CA -0.662 61.630 62.300 -0.013 0.000 1.000 63 V CB 0.517 32.329 31.823 -0.019 0.000 1.060 63 V HN -0.023 nan 8.190 nan 0.000 0.443 64 K N 1.365 121.759 120.400 -0.009 0.000 2.063 64 K HA -0.316 4.004 4.320 0.001 0.000 0.225 64 K C 1.349 177.948 176.600 -0.001 0.000 0.954 64 K CA 3.142 59.426 56.287 -0.006 0.000 0.988 64 K CB -1.997 30.499 32.500 -0.008 0.000 0.842 64 K HN 0.932 nan 8.250 nan 0.000 0.475 65 N N 0.367 119.069 118.700 0.003 0.000 2.412 65 N HA 0.265 5.005 4.740 0.001 0.000 0.184 65 N C 1.202 176.722 175.510 0.017 0.000 1.101 65 N CA 1.124 54.181 53.050 0.012 0.000 0.881 65 N CB 1.053 39.550 38.487 0.017 0.000 0.969 65 N HN 0.869 nan 8.380 nan 0.000 0.459 66 G N -0.063 108.743 108.800 0.011 0.000 2.152 66 G HA2 -0.113 3.847 3.960 0.001 0.000 0.058 66 G HA3 -0.113 3.847 3.960 0.001 0.000 0.058 66 G C -1.144 173.758 174.900 0.003 0.000 0.966 66 G CA -0.438 44.668 45.100 0.010 0.000 1.149 66 G HN 0.255 nan 8.290 nan 0.000 0.402 67 c N 1.461 120.062 118.600 0.001 0.000 2.605 67 c HA 0.702 5.272 4.570 0.001 0.000 0.404 67 c C 1.189 175.278 174.090 -0.001 0.000 1.284 67 c CA -0.281 56.045 56.329 -0.005 0.000 2.199 67 c CB 0.413 42.913 42.510 -0.017 0.000 2.647 67 c HN 0.729 nan 8.230 nan 0.000 0.604 68 R N 1.094 121.593 120.500 -0.001 0.000 2.538 68 R HA 0.377 4.718 4.340 0.001 0.000 0.282 68 R C 1.348 177.651 176.300 0.005 0.000 1.009 68 R CA 1.720 57.819 56.100 -0.003 0.000 1.063 68 R CB -0.169 30.132 30.300 0.002 0.000 0.945 68 R HN 1.180 nan 8.270 nan 0.000 0.414 69 G N 3.700 112.502 108.800 0.005 0.000 2.176 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 69 G C 0.066 174.982 174.900 0.028 0.000 0.979 69 G CA -0.085 45.026 45.100 0.017 0.000 0.641 69 G HN 0.456 nan 8.290 nan 0.000 0.530 70 I N 1.654 122.241 120.570 0.028 0.000 2.474 70 I HA 0.209 4.379 4.170 0.001 0.000 0.287 70 I C 0.440 176.621 176.117 0.107 0.000 1.048 70 I CA -0.926 60.407 61.300 0.054 0.000 1.383 70 I CB 1.091 39.116 38.000 0.042 0.000 1.412 70 I HN 0.064 nan 8.210 nan 0.000 0.531 71 D N 5.803 126.315 120.400 0.187 0.000 2.422 71 D HA -0.086 4.555 4.640 0.001 0.000 0.263 71 D C 1.257 177.678 176.300 0.202 0.000 1.334 71 D CA 0.081 54.204 54.000 0.204 0.000 1.105 71 D CB 0.202 41.192 40.800 0.317 0.000 1.107 71 D HN 0.507 nan 8.370 nan 0.000 0.522 72 D N 2.529 122.983 120.400 0.090 0.000 2.348 72 D HA -0.167 4.474 4.640 0.001 0.000 0.216 72 D C 1.353 177.642 176.300 -0.019 0.000 0.970 72 D CA 0.055 54.097 54.000 0.069 0.000 0.889 72 D CB 0.270 41.092 40.800 0.036 0.000 0.912 72 D HN 0.232 nan 8.370 nan 0.000 0.524 73 K N 0.652 120.972 120.400 -0.133 0.000 2.063 73 K HA -0.184 4.137 4.320 0.001 0.000 0.208 73 K C 1.157 177.525 176.600 -0.387 0.000 1.048 73 K CA 1.315 57.404 56.287 -0.330 0.000 0.928 73 K CB -0.172 31.989 32.500 -0.565 0.000 0.713 73 K HN 0.456 nan 8.250 nan 0.000 0.442 74 H N -3.504 115.510 119.070 -0.094 0.000 2.874 74 H HA 0.136 4.693 4.556 0.001 0.000 0.264 74 H C -0.485 174.543 175.328 -0.500 0.000 1.007 74 H CA -0.415 55.436 56.048 -0.329 0.000 1.207 74 H CB 0.417 29.906 29.762 -0.454 0.000 1.487 74 H HN 0.031 nan 8.280 nan 0.000 0.505 75 W N 1.184 122.532 121.300 0.080 0.000 3.022 75 W HA 0.367 5.028 4.660 0.001 0.000 0.335 75 W C -0.743 175.787 176.519 0.020 0.000 1.133 75 W CA -1.059 56.315 57.345 0.048 0.000 1.219 75 W CB 0.863 30.349 29.460 0.044 0.000 1.409 75 W HN -0.153 nan 8.180 nan 0.000 0.507 76 N N 1.571 120.438 118.700 0.278 0.000 2.503 76 N HA 0.487 5.228 4.740 0.001 0.000 0.267 76 N C -0.331 175.272 175.510 0.155 0.000 1.214 76 N CA 0.046 53.196 53.050 0.168 0.000 0.959 76 N CB 1.403 39.959 38.487 0.115 0.000 1.142 76 N HN 0.470 nan 8.380 nan 0.000 0.455 77 S N -0.256 115.493 115.700 0.082 0.000 2.570 77 S HA 0.549 5.020 4.470 0.001 0.000 0.270 77 S C -1.198 173.412 174.600 0.017 0.000 1.149 77 S CA -0.939 57.282 58.200 0.033 0.000 0.837 77 S CB 2.609 65.820 63.200 0.017 0.000 1.124 77 S HN 0.517 nan 8.310 nan 0.000 0.465 78 Q N 0.068 119.866 119.800 -0.003 0.000 2.386 78 Q HA 0.398 4.738 4.340 0.001 0.000 0.274 78 Q C -1.686 174.304 176.000 -0.016 0.000 1.011 78 Q CA -0.705 55.095 55.803 -0.005 0.000 0.867 78 Q CB 2.300 31.036 28.738 -0.002 0.000 1.409 78 Q HN 0.937 nan 8.270 nan 0.000 0.395 79 c N 2.900 121.492 118.600 -0.015 0.000 2.303 79 c HA 0.417 4.988 4.570 0.001 0.000 0.341 79 c C -0.023 174.055 174.090 -0.021 0.000 1.244 79 c CA -0.513 55.804 56.329 -0.019 0.000 1.765 79 c CB -0.595 41.905 42.510 -0.016 0.000 2.379 79 c HN 0.415 nan 8.230 nan 0.000 0.530 80 K N 2.258 122.642 120.400 -0.026 0.000 2.244 80 K HA 0.377 4.698 4.320 0.001 0.000 0.260 80 K C -0.158 176.422 176.600 -0.034 0.000 0.951 80 K CA -0.278 55.993 56.287 -0.028 0.000 0.826 80 K CB 1.688 34.172 32.500 -0.028 0.000 1.108 80 K HN 0.528 nan 8.250 nan 0.000 0.433 81 T N 2.172 116.704 114.554 -0.037 0.000 2.888 81 T HA 0.069 4.420 4.350 0.001 0.000 0.301 81 T C 0.250 174.921 174.700 -0.050 0.000 1.001 81 T CA -0.016 62.057 62.100 -0.045 0.000 1.147 81 T CB 0.281 69.120 68.868 -0.048 0.000 0.931 81 T HN 0.630 nan 8.240 nan 0.000 0.541 82 S N 3.794 119.461 115.700 -0.054 0.000 2.578 82 S HA 0.553 5.023 4.470 0.001 0.000 0.301 82 S C -0.555 173.998 174.600 -0.078 0.000 1.091 82 S CA -1.201 56.961 58.200 -0.063 0.000 1.032 82 S CB 1.582 64.747 63.200 -0.058 0.000 1.064 82 S HN 0.663 nan 8.310 nan 0.000 0.508 83 Q N 0.397 120.136 119.800 -0.102 0.000 2.193 83 Q HA 0.692 5.033 4.340 0.001 0.000 0.246 83 Q C -0.429 175.466 176.000 -0.176 0.000 0.959 83 Q CA -0.726 54.996 55.803 -0.134 0.000 0.904 83 Q CB 1.762 30.405 28.738 -0.158 0.000 1.238 83 Q HN 0.748 nan 8.270 nan 0.000 0.469 84 T N -0.571 113.872 114.554 -0.186 0.000 2.778 84 T HA 0.503 4.854 4.350 0.001 0.000 0.293 84 T C -1.746 172.823 174.700 -0.217 0.000 1.144 84 T CA -0.498 61.473 62.100 -0.216 0.000 1.010 84 T CB 0.689 69.525 68.868 -0.053 0.000 1.325 84 T HN 0.340 nan 8.240 nan 0.000 0.515 85 Y N 0.490 120.860 120.300 0.117 0.000 2.323 85 Y HA 0.689 5.240 4.550 0.001 0.000 0.331 85 Y C 0.215 176.385 175.900 0.449 0.000 1.092 85 Y CA -0.569 57.682 58.100 0.252 0.000 1.150 85 Y CB 1.397 39.989 38.460 0.221 0.000 1.200 85 Y HN 0.246 nan 8.280 nan 0.000 0.472 86 V N 4.206 124.513 119.914 0.654 0.000 2.962 86 V HA 0.483 4.603 4.120 0.001 0.000 0.313 86 V C -0.334 175.891 176.094 0.219 0.000 1.099 86 V CA -1.328 61.276 62.300 0.506 0.000 0.971 86 V CB 2.274 34.318 31.823 0.368 0.000 1.028 86 V HN 0.650 nan 8.190 nan 0.000 0.430 87 R N 1.878 122.203 120.500 -0.290 0.000 2.539 87 R HA 0.775 5.116 4.340 0.001 0.000 0.275 87 R C -0.343 176.022 176.300 0.109 0.000 1.077 87 R CA -0.005 55.797 56.100 -0.498 0.000 1.097 87 R CB 1.449 31.329 30.300 -0.700 0.000 1.018 87 R HN 0.859 nan 8.270 nan 0.000 0.483 88 A N 2.527 125.420 122.820 0.121 0.000 2.549 88 A HA 0.372 4.693 4.320 0.001 0.000 0.297 88 A C -1.503 175.895 177.584 -0.311 0.000 1.061 88 A CA -0.747 51.335 52.037 0.075 0.000 0.690 88 A CB 1.469 20.590 19.000 0.202 0.000 1.287 88 A HN 0.512 nan 8.150 nan 0.000 0.402 89 L N 2.467 123.280 121.223 -0.684 0.000 2.313 89 L HA 0.683 5.024 4.340 0.001 0.000 0.282 89 L C 0.430 177.065 176.870 -0.392 0.000 1.092 89 L CA 1.077 55.371 54.840 -0.910 0.000 0.831 89 L CB 0.592 42.024 42.059 -1.045 0.000 1.159 89 L HN 1.002 nan 8.230 nan 0.000 0.442 90 T N 0.885 115.255 114.554 -0.306 0.000 2.816 90 T HA 0.870 5.221 4.350 0.001 0.000 0.299 90 T C -0.540 174.089 174.700 -0.118 0.000 1.230 90 T CA -0.299 61.710 62.100 -0.151 0.000 1.007 90 T CB 1.568 70.381 68.868 -0.091 0.000 1.289 90 T HN 0.742 nan 8.240 nan 0.000 0.508 91 S N -0.540 115.120 115.700 -0.067 0.000 2.588 91 S HA 0.727 5.198 4.470 0.001 0.000 0.275 91 S C -1.485 173.104 174.600 -0.017 0.000 1.130 91 S CA -0.883 57.291 58.200 -0.044 0.000 0.855 91 S CB 2.208 65.383 63.200 -0.042 0.000 1.116 91 S HN 0.996 nan 8.310 nan 0.000 0.472 92 E N 0.951 121.148 120.200 -0.004 0.000 2.191 92 E HA 0.376 4.726 4.350 0.001 0.000 0.263 92 E C -0.757 175.852 176.600 0.015 0.000 0.881 92 E CA -0.665 55.745 56.400 0.017 0.000 0.757 92 E CB 0.588 30.306 29.700 0.030 0.000 1.147 92 E HN 0.715 nan 8.360 nan 0.000 0.414 93 N N 3.749 122.460 118.700 0.017 0.000 2.714 93 N HA -0.288 4.453 4.740 0.001 0.000 0.252 93 N C -0.167 175.346 175.510 0.005 0.000 1.014 93 N CA 1.186 54.243 53.050 0.012 0.000 0.735 93 N CB -1.210 37.287 38.487 0.016 0.000 0.924 93 N HN 0.875 nan 8.380 nan 0.000 0.540 94 N N -1.416 117.283 118.700 -0.001 0.000 2.732 94 N HA -0.233 4.508 4.740 0.001 0.000 0.250 94 N C 0.577 176.083 175.510 -0.008 0.000 1.097 94 N CA 1.988 55.034 53.050 -0.007 0.000 0.812 94 N CB -0.322 38.163 38.487 -0.004 0.000 1.148 94 N HN 0.606 nan 8.380 nan 0.000 0.572 95 K N -0.835 119.562 120.400 -0.005 0.000 2.425 95 K HA 0.299 4.620 4.320 0.001 0.000 0.201 95 K C -0.216 176.380 176.600 -0.007 0.000 1.128 95 K CA 0.199 56.484 56.287 -0.004 0.000 1.000 95 K CB 0.769 33.270 32.500 0.002 0.000 0.961 95 K HN 0.117 nan 8.250 nan 0.000 0.555 96 L N 2.442 123.659 121.223 -0.011 0.000 2.556 96 L HA 0.212 4.552 4.340 0.001 0.000 0.243 96 L C -0.454 176.400 176.870 -0.027 0.000 1.331 96 L CA -0.743 54.089 54.840 -0.013 0.000 0.927 96 L CB 1.556 43.611 42.059 -0.007 0.000 1.219 96 L HN -0.152 nan 8.230 nan 0.000 0.490 97 V N -0.820 119.072 119.914 -0.038 0.000 2.599 97 V HA 0.850 4.970 4.120 0.001 0.000 0.300 97 V C 0.583 176.632 176.094 -0.076 0.000 1.034 97 V CA 0.601 62.859 62.300 -0.071 0.000 1.115 97 V CB 0.430 32.207 31.823 -0.076 0.000 0.934 97 V HN 0.591 nan 8.190 nan 0.000 0.485 98 G N 3.603 112.321 108.800 -0.137 0.000 2.340 98 G HA2 0.372 4.332 3.960 0.001 0.000 0.299 98 G HA3 0.372 4.332 3.960 0.001 0.000 0.299 98 G C -1.825 172.928 174.900 -0.245 0.000 1.291 98 G CA -0.980 44.047 45.100 -0.121 0.000 0.841 98 G HN 0.823 nan 8.290 nan 0.000 0.500 99 W N 0.769 122.027 121.300 -0.070 0.000 2.365 99 W HA 0.807 5.467 4.660 0.001 0.000 0.316 99 W C 0.823 177.257 176.519 -0.143 0.000 1.164 99 W CA -0.275 56.993 57.345 -0.128 0.000 1.204 99 W CB 1.268 30.625 29.460 -0.170 0.000 1.213 99 W HN 0.320 nan 8.180 nan 0.000 0.539 100 R N 1.084 121.589 120.500 0.009 0.000 2.774 100 R HA 0.343 4.684 4.340 0.001 0.000 0.272 100 R C -1.619 174.625 176.300 -0.092 0.000 1.000 100 R CA -1.133 54.959 56.100 -0.013 0.000 0.906 100 R CB 1.768 32.076 30.300 0.013 0.000 1.227 100 R HN 0.465 nan 8.270 nan 0.000 0.468 101 W N 3.926 125.258 121.300 0.054 0.000 2.338 101 W HA 0.440 5.101 4.660 0.001 0.000 0.307 101 W C 0.405 176.987 176.519 0.105 0.000 1.167 101 W CA -0.323 57.055 57.345 0.055 0.000 1.208 101 W CB 0.720 30.115 29.460 -0.108 0.000 1.228 101 W HN 0.393 nan 8.180 nan 0.000 0.499 102 I N 0.441 121.254 120.570 0.406 0.000 2.846 102 I HA 0.658 4.829 4.170 0.001 0.000 0.307 102 I C -0.296 176.039 176.117 0.363 0.000 1.053 102 I CA -1.724 59.765 61.300 0.315 0.000 1.050 102 I CB 1.815 39.871 38.000 0.094 0.000 1.239 102 I HN 0.271 nan 8.210 nan 0.000 0.439 103 R N 4.935 125.554 120.500 0.197 0.000 2.254 103 R HA 0.687 5.027 4.340 0.001 0.000 0.318 103 R C -0.577 175.680 176.300 -0.071 0.000 1.031 103 R CA -0.496 55.592 56.100 -0.019 0.000 0.905 103 R CB 1.248 31.491 30.300 -0.095 0.000 1.050 103 R HN 0.773 nan 8.270 nan 0.000 0.456 104 I N -2.063 118.452 120.570 -0.092 0.000 2.969 104 I HA 0.427 4.597 4.170 0.001 0.000 0.307 104 I C -0.996 175.067 176.117 -0.091 0.000 1.149 104 I CA -1.432 59.803 61.300 -0.109 0.000 1.008 104 I CB 2.354 40.274 38.000 -0.134 0.000 1.232 104 I HN 0.210 nan 8.210 nan 0.000 0.435 105 D N 2.612 122.957 120.400 -0.091 0.000 2.417 105 D HA 0.202 4.843 4.640 0.001 0.000 0.250 105 D C 0.418 176.667 176.300 -0.085 0.000 1.166 105 D CA 0.362 54.309 54.000 -0.088 0.000 0.881 105 D CB 1.549 42.294 40.800 -0.092 0.000 1.164 105 D HN 0.753 nan 8.370 nan 0.000 0.467 106 T N -0.685 113.826 114.554 -0.072 0.000 2.992 106 T HA 0.143 4.493 4.350 0.001 0.000 0.255 106 T C 0.044 174.716 174.700 -0.046 0.000 0.938 106 T CA 0.358 62.427 62.100 -0.050 0.000 0.895 106 T CB 0.215 69.073 68.868 -0.017 0.000 1.221 106 T HN 0.496 nan 8.240 nan 0.000 0.512 107 S N -0.628 115.041 115.700 -0.051 0.000 2.672 107 S HA 0.600 5.070 4.470 0.001 0.000 0.271 107 S C -1.480 173.093 174.600 -0.044 0.000 1.171 107 S CA -0.863 57.312 58.200 -0.040 0.000 0.817 107 S CB 1.369 64.554 63.200 -0.026 0.000 1.150 107 S HN 0.204 nan 8.310 nan 0.000 0.478 108 c N 2.268 120.847 118.600 -0.035 0.000 2.396 108 c HA 0.900 5.471 4.570 0.001 0.000 0.321 108 c C -0.450 173.624 174.090 -0.027 0.000 1.233 108 c CA 0.310 56.619 56.329 -0.033 0.000 1.440 108 c CB -0.216 42.276 42.510 -0.030 0.000 2.110 108 c HN 1.343 nan 8.230 nan 0.000 0.473 109 V N 3.695 123.591 119.914 -0.031 0.000 3.040 109 V HA 0.765 4.886 4.120 0.001 0.000 0.312 109 V C -0.220 175.853 176.094 -0.036 0.000 1.115 109 V CA -0.664 61.617 62.300 -0.032 0.000 0.998 109 V CB 1.023 32.825 31.823 -0.036 0.000 1.042 109 V HN 1.019 nan 8.190 nan 0.000 0.433 110 c N 3.485 122.059 118.600 -0.043 0.000 2.330 110 c HA 0.902 5.472 4.570 0.001 0.000 0.344 110 c C 0.620 174.671 174.090 -0.066 0.000 1.273 110 c CA 0.504 56.803 56.329 -0.050 0.000 1.879 110 c CB -0.282 42.194 42.510 -0.056 0.000 2.376 110 c HN 1.580 nan 8.230 nan 0.000 0.534 111 A N 6.764 129.549 122.820 -0.057 0.000 2.331 111 A HA 0.767 5.088 4.320 0.001 0.000 0.320 111 A C -0.832 176.712 177.584 -0.067 0.000 1.138 111 A CA -0.516 51.484 52.037 -0.062 0.000 0.790 111 A CB 0.625 19.603 19.000 -0.036 0.000 1.206 111 A HN 0.934 nan 8.150 nan 0.000 0.470 112 L N 1.909 123.066 121.223 -0.109 0.000 2.360 112 L HA 0.716 5.057 4.340 0.001 0.000 0.271 112 L C 0.584 177.480 176.870 0.043 0.000 1.057 112 L CA -0.441 54.337 54.840 -0.105 0.000 0.803 112 L CB 1.904 43.714 42.059 -0.415 0.000 1.207 112 L HN 0.847 nan 8.230 nan 0.000 0.445 113 S N 1.527 117.340 115.700 0.189 0.000 2.546 113 S HA 0.509 4.980 4.470 0.001 0.000 0.274 113 S C -0.808 174.023 174.600 0.384 0.000 1.121 113 S CA -1.042 57.306 58.200 0.248 0.000 0.887 113 S CB 2.153 65.434 63.200 0.134 0.000 1.094 113 S HN 0.650 nan 8.310 nan 0.000 0.474 114 R N 1.695 122.378 120.500 0.304 0.000 2.491 114 R HA 0.290 4.630 4.340 0.001 0.000 0.283 114 R C 0.263 176.580 176.300 0.028 0.000 1.072 114 R CA -0.294 55.866 56.100 0.101 0.000 1.048 114 R CB 0.518 30.792 30.300 -0.044 0.000 0.983 114 R HN 0.690 nan 8.270 nan 0.000 0.450 115 K N 0.000 120.373 120.400 -0.044 0.000 2.780 115 K HA 0.000 4.321 4.320 0.001 0.000 0.191 115 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 115 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543