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 2wrq_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.304 30.300 0.006 0.000 0.687 9 N N 1.348 120.053 118.700 0.008 0.000 2.478 9 N HA 0.368 5.108 4.740 0.000 0.000 0.275 9 N C -0.590 174.926 175.510 0.010 0.000 1.221 9 N CA -0.401 52.656 53.050 0.011 0.000 0.979 9 N CB 1.306 39.801 38.487 0.014 0.000 1.202 9 N HN -0.006 nan 8.380 nan 0.000 0.564 10 L N -0.625 120.605 121.223 0.013 0.000 2.354 10 L HA 0.380 4.720 4.340 0.000 0.000 0.269 10 L C 0.096 176.976 176.870 0.015 0.000 1.005 10 L CA -0.349 54.498 54.840 0.012 0.000 0.819 10 L CB 1.940 44.005 42.059 0.009 0.000 1.311 10 L HN 0.412 nan 8.230 nan 0.000 0.423 11 S N 2.989 118.697 115.700 0.014 0.000 3.919 11 S HA 0.602 5.072 4.470 0.000 0.000 0.245 11 S C 0.560 175.171 174.600 0.019 0.000 1.344 11 S CA 0.401 58.611 58.200 0.016 0.000 0.896 11 S CB -0.655 62.552 63.200 0.012 0.000 1.557 11 S HN 0.888 nan 8.310 nan 0.000 0.468 12 A N 3.657 126.492 122.820 0.025 0.000 2.425 12 A HA 0.325 4.645 4.320 0.000 0.000 0.201 12 A C 1.501 179.115 177.584 0.049 0.000 1.431 12 A CA -0.162 51.891 52.037 0.028 0.000 1.066 12 A CB -0.116 18.894 19.000 0.017 0.000 1.318 12 A HN 0.630 nan 8.150 nan 0.000 0.534 13 L N 0.509 121.767 121.223 0.058 0.000 2.131 13 L HA -0.178 4.162 4.340 0.000 0.000 0.210 13 L C 2.437 179.358 176.870 0.085 0.000 1.092 13 L CA 1.888 56.787 54.840 0.098 0.000 0.759 13 L CB -0.530 41.572 42.059 0.072 0.000 0.903 13 L HN 0.526 nan 8.230 nan 0.000 0.435 14 K N 0.510 120.940 120.400 0.049 0.000 2.089 14 K HA -0.226 4.094 4.320 0.000 0.000 0.210 14 K C 2.208 178.836 176.600 0.047 0.000 1.048 14 K CA 1.430 57.738 56.287 0.034 0.000 0.926 14 K CB -0.011 32.503 32.500 0.024 0.000 0.714 14 K HN 0.127 nan 8.250 nan 0.000 0.448 15 R N -0.427 120.109 120.500 0.059 0.000 2.307 15 R HA -0.046 4.294 4.340 0.000 0.000 0.199 15 R C 1.796 178.168 176.300 0.120 0.000 1.000 15 R CA 0.889 57.028 56.100 0.065 0.000 1.023 15 R CB -0.298 30.028 30.300 0.043 0.000 0.908 15 R HN 0.586 nan 8.270 nan 0.000 0.473 16 H N -0.158 118.914 119.070 0.003 0.000 2.379 16 H HA 0.111 4.667 4.556 -0.000 0.000 0.308 16 H C 1.640 176.969 175.328 0.003 0.000 1.047 16 H CA 0.280 56.329 56.048 0.003 0.000 1.371 16 H CB 0.539 30.303 29.762 0.003 0.000 1.449 16 H HN -0.020 nan 8.280 nan 0.000 0.564 17 R N 0.695 121.169 120.500 -0.044 0.000 2.083 17 R HA -0.155 4.185 4.340 0.000 0.000 0.237 17 R C 2.258 178.535 176.300 -0.038 0.000 1.137 17 R CA 1.523 57.553 56.100 -0.117 0.000 0.951 17 R CB -0.296 29.961 30.300 -0.071 0.000 0.851 17 R HN 0.435 nan 8.270 nan 0.000 0.434 18 Q N 0.025 119.830 119.800 0.008 0.000 2.576 18 Q HA -0.107 4.233 4.340 0.000 0.000 0.218 18 Q C 1.375 177.396 176.000 0.034 0.000 0.983 18 Q CA 0.805 56.620 55.803 0.020 0.000 0.920 18 Q CB 0.161 28.916 28.738 0.028 0.000 0.973 18 Q HN 0.212 nan 8.270 nan 0.000 0.528 19 S N -1.280 114.450 115.700 0.050 0.000 3.066 19 S HA 0.103 4.573 4.470 0.000 0.000 0.235 19 S C 1.532 176.160 174.600 0.047 0.000 0.995 19 S CA -0.281 57.965 58.200 0.076 0.000 0.835 19 S CB -0.173 63.127 63.200 0.167 0.000 0.814 19 S HN 0.409 nan 8.310 nan 0.000 0.594 20 L N 1.867 123.102 121.223 0.020 0.000 2.211 20 L HA -0.234 4.106 4.340 0.000 0.000 0.216 20 L C 2.339 179.204 176.870 -0.008 0.000 1.092 20 L CA 1.427 56.261 54.840 -0.011 0.000 0.767 20 L CB -0.673 41.334 42.059 -0.088 0.000 0.894 20 L HN 0.379 nan 8.230 nan 0.000 0.437 21 K N 0.397 120.792 120.400 -0.009 0.000 1.979 21 K HA -0.124 4.196 4.320 0.000 0.000 0.213 21 K C 2.107 178.708 176.600 0.003 0.000 1.036 21 K CA 1.420 57.703 56.287 -0.006 0.000 0.954 21 K CB -0.257 32.239 32.500 -0.006 0.000 0.743 21 K HN 0.282 nan 8.250 nan 0.000 0.443 22 R N 1.348 121.854 120.500 0.009 0.000 2.139 22 R HA -0.122 4.218 4.340 0.000 0.000 0.243 22 R C 2.286 178.593 176.300 0.012 0.000 1.145 22 R CA 1.149 57.255 56.100 0.011 0.000 0.976 22 R CB -0.528 29.782 30.300 0.018 0.000 0.866 22 R HN 0.158 nan 8.270 nan 0.000 0.449 23 R N 1.773 122.284 120.500 0.019 0.000 2.211 23 R HA -0.119 4.221 4.340 0.000 0.000 0.240 23 R C 1.613 177.921 176.300 0.013 0.000 1.144 23 R CA 1.500 57.613 56.100 0.023 0.000 0.992 23 R CB -0.235 30.086 30.300 0.035 0.000 0.869 23 R HN 0.466 nan 8.270 nan 0.000 0.462 24 L N -0.114 121.113 121.223 0.006 0.000 2.433 24 L HA 0.082 4.422 4.340 0.000 0.000 0.200 24 L C 2.381 179.250 176.870 -0.002 0.000 1.059 24 L CA 0.911 55.752 54.840 0.001 0.000 0.835 24 L CB -0.735 41.323 42.059 -0.002 0.000 1.076 24 L HN 0.104 nan 8.230 nan 0.000 0.481 25 R N 1.277 121.776 120.500 -0.003 0.000 2.165 25 R HA -0.255 4.085 4.340 0.000 0.000 0.254 25 R C 1.696 177.991 176.300 -0.010 0.000 1.153 25 R CA 2.765 58.862 56.100 -0.006 0.000 0.971 25 R CB -0.359 29.938 30.300 -0.004 0.000 0.878 25 R HN 0.784 nan 8.270 nan 0.000 0.449 26 N N -1.129 117.565 118.700 -0.010 0.000 2.325 26 N HA -0.069 4.671 4.740 0.000 0.000 0.182 26 N C 1.451 176.953 175.510 -0.013 0.000 1.088 26 N CA -0.223 52.816 53.050 -0.017 0.000 0.879 26 N CB 0.054 38.528 38.487 -0.022 0.000 0.983 26 N HN -0.000 nan 8.380 nan 0.000 0.471 27 K N 2.269 122.666 120.400 -0.006 0.000 2.026 27 K HA 0.010 4.330 4.320 0.000 0.000 0.208 27 K C 2.019 178.615 176.600 -0.006 0.000 1.048 27 K CA 1.484 57.768 56.287 -0.004 0.000 0.929 27 K CB -0.523 31.977 32.500 -0.000 0.000 0.713 27 K HN 0.215 nan 8.250 nan 0.000 0.439 28 A N 1.834 124.650 122.820 -0.007 0.000 1.851 28 A HA -0.186 4.134 4.320 0.000 0.000 0.216 28 A C 2.090 179.668 177.584 -0.010 0.000 1.195 28 A CA 2.101 54.134 52.037 -0.007 0.000 0.622 28 A CB -0.535 18.460 19.000 -0.007 0.000 0.831 28 A HN 0.419 nan 8.150 nan 0.000 0.444 29 K N -0.519 119.873 120.400 -0.013 0.000 2.228 29 K HA -0.234 4.086 4.320 0.000 0.000 0.205 29 K C 2.046 178.636 176.600 -0.017 0.000 1.045 29 K CA 1.779 58.055 56.287 -0.017 0.000 0.931 29 K CB -0.145 32.340 32.500 -0.024 0.000 0.727 29 K HN 0.348 nan 8.250 nan 0.000 0.458 30 K N 0.957 121.348 120.400 -0.015 0.000 1.968 30 K HA -0.089 4.231 4.320 0.000 0.000 0.215 30 K C 2.051 178.646 176.600 -0.010 0.000 1.040 30 K CA 1.839 58.118 56.287 -0.013 0.000 0.959 30 K CB -0.393 32.101 32.500 -0.010 0.000 0.740 30 K HN 0.128 nan 8.250 nan 0.000 0.443 31 S N 0.118 115.814 115.700 -0.007 0.000 2.512 31 S HA -0.187 4.283 4.470 0.000 0.000 0.253 31 S C 1.860 176.456 174.600 -0.006 0.000 0.984 31 S CA 1.078 59.275 58.200 -0.005 0.000 0.962 31 S CB -0.542 62.655 63.200 -0.004 0.000 0.747 31 S HN 0.358 nan 8.310 nan 0.000 0.525 32 A N 1.954 124.770 122.820 -0.007 0.000 1.903 32 A HA 0.302 4.622 4.320 0.000 0.000 0.213 32 A C 2.108 179.688 177.584 -0.007 0.000 1.185 32 A CA 0.876 52.909 52.037 -0.007 0.000 0.628 32 A CB -0.527 18.468 19.000 -0.008 0.000 0.830 32 A HN 0.573 nan 8.150 nan 0.000 0.446 33 I N -0.374 120.191 120.570 -0.008 0.000 2.493 33 I HA -0.219 3.951 4.170 0.000 0.000 0.254 33 I C 2.255 178.368 176.117 -0.006 0.000 1.160 33 I CA 1.182 62.477 61.300 -0.008 0.000 1.445 33 I CB -0.273 37.721 38.000 -0.010 0.000 1.086 33 I HN 0.267 nan 8.210 nan 0.000 0.433 34 K N 0.883 121.280 120.400 -0.005 0.000 1.991 34 K HA -0.100 4.220 4.320 0.000 0.000 0.207 34 K C 2.127 178.725 176.600 -0.003 0.000 1.045 34 K CA 1.995 58.280 56.287 -0.004 0.000 0.937 34 K CB -0.521 31.977 32.500 -0.003 0.000 0.720 34 K HN 0.376 nan 8.250 nan 0.000 0.438 35 T N 0.617 115.169 114.554 -0.003 0.000 3.051 35 T HA -0.049 4.301 4.350 0.000 0.000 0.269 35 T C 1.635 176.334 174.700 -0.003 0.000 1.127 35 T CA 0.488 62.586 62.100 -0.003 0.000 1.107 35 T CB -0.025 68.841 68.868 -0.003 0.000 0.898 35 T HN -0.014 nan 8.240 nan 0.000 0.517 36 L N 1.318 122.539 121.223 -0.004 0.000 2.056 36 L HA 0.181 4.521 4.340 0.000 0.000 0.202 36 L C 2.458 179.326 176.870 -0.003 0.000 1.086 36 L CA 1.560 56.398 54.840 -0.003 0.000 0.758 36 L CB -1.271 40.786 42.059 -0.004 0.000 0.912 36 L HN 0.263 nan 8.230 nan 0.000 0.446 37 S N 0.645 116.344 115.700 -0.003 0.000 2.378 37 S HA -0.275 4.195 4.470 0.000 0.000 0.229 37 S C 1.789 176.388 174.600 -0.002 0.000 1.052 37 S CA 1.987 60.185 58.200 -0.002 0.000 1.084 37 S CB -0.241 62.957 63.200 -0.002 0.000 0.950 37 S HN 0.395 nan 8.310 nan 0.000 0.440 38 K N 1.058 121.457 120.400 -0.002 0.000 1.977 38 K HA -0.131 4.189 4.320 0.000 0.000 0.218 38 K C 2.122 178.722 176.600 -0.001 0.000 1.051 38 K CA 1.397 57.684 56.287 -0.001 0.000 0.953 38 K CB -0.271 32.229 32.500 -0.001 0.000 0.727 38 K HN 0.184 nan 8.250 nan 0.000 0.445 39 K N 0.459 120.858 120.400 -0.002 0.000 2.589 39 K HA -0.154 4.166 4.320 0.000 0.000 0.195 39 K C 1.419 178.018 176.600 -0.001 0.000 1.042 39 K CA 0.756 57.042 56.287 -0.001 0.000 0.940 39 K CB 0.054 32.553 32.500 -0.002 0.000 0.776 39 K HN 0.248 nan 8.250 nan 0.000 0.487 40 A N 1.190 124.009 122.820 -0.001 0.000 1.972 40 A HA 0.027 4.347 4.320 0.000 0.000 0.219 40 A C 1.876 179.460 177.584 -0.001 0.000 1.467 40 A CA 0.541 52.577 52.037 -0.001 0.000 0.631 40 A CB -0.564 18.435 19.000 -0.001 0.000 1.143 40 A HN 0.323 nan 8.150 nan 0.000 0.502 41 I N -1.224 119.346 120.570 -0.001 0.000 2.315 41 I HA -0.313 3.857 4.170 0.000 0.000 0.251 41 I C 2.378 178.495 176.117 -0.001 0.000 1.125 41 I CA 2.236 63.536 61.300 -0.001 0.000 1.392 41 I CB -0.856 37.144 38.000 -0.000 0.000 1.065 41 I HN 0.423 nan 8.210 nan 0.000 0.424 42 Q N 1.377 121.176 119.800 -0.001 0.000 2.308 42 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 42 Q C 1.864 177.864 176.000 -0.001 0.000 0.985 42 Q CA 1.620 57.422 55.803 -0.001 0.000 0.881 42 Q CB 0.008 28.746 28.738 -0.001 0.000 0.917 42 Q HN 0.693 nan 8.270 nan 0.000 0.443 43 L N -2.390 118.832 121.223 -0.001 0.000 2.717 43 L HA 0.348 4.688 4.340 0.000 0.000 0.239 43 L C 1.821 178.690 176.870 -0.000 0.000 1.086 43 L CA 0.508 55.348 54.840 -0.001 0.000 0.897 43 L CB -0.126 41.932 42.059 -0.001 0.000 1.214 43 L HN 0.104 nan 8.230 nan 0.000 0.508 44 A N 0.483 123.303 122.820 -0.000 0.000 2.119 44 A HA -0.157 4.163 4.320 0.000 0.000 0.217 44 A C 2.193 179.777 177.584 -0.000 0.000 1.153 44 A CA 1.272 53.309 52.037 -0.000 0.000 0.692 44 A CB -0.197 18.803 19.000 -0.000 0.000 0.799 44 A HN 0.475 nan 8.150 nan 0.000 0.458 45 Q N -0.036 119.764 119.800 -0.000 0.000 2.373 45 Q HA 0.024 4.364 4.340 0.000 0.000 0.210 45 Q C 1.460 177.460 176.000 -0.000 0.000 0.913 45 Q CA 1.366 57.169 55.803 -0.000 0.000 0.911 45 Q CB -0.305 28.433 28.738 -0.000 0.000 1.040 45 Q HN 0.697 nan 8.270 nan 0.000 0.521 46 E N 0.539 120.739 120.200 -0.000 0.000 2.152 46 E HA -0.010 4.340 4.350 0.000 0.000 0.192 46 E C 0.224 176.824 176.600 -0.000 0.000 0.983 46 E CA 1.241 57.641 56.400 -0.000 0.000 0.818 46 E CB -0.030 29.669 29.700 -0.000 0.000 0.758 46 E HN 0.608 nan 8.360 nan 0.000 0.467 47 G N 0.619 109.419 108.800 -0.000 0.000 2.157 47 G HA2 -0.118 3.842 3.960 0.000 0.000 0.118 47 G HA3 -0.118 3.842 3.960 0.000 0.000 0.118 47 G C 0.039 174.939 174.900 -0.000 0.000 1.032 47 G CA -0.055 45.045 45.100 -0.000 0.000 0.697 47 G HN 0.002 nan 8.290 nan 0.000 0.495 48 K N 0.888 121.288 120.400 -0.000 0.000 2.708 48 K HA 0.582 4.902 4.320 0.000 0.000 0.219 48 K C 2.115 178.715 176.600 -0.000 0.000 1.068 48 K CA 0.538 56.825 56.287 -0.000 0.000 1.212 48 K CB 0.074 32.574 32.500 -0.001 0.000 0.978 48 K HN 0.750 nan 8.250 nan 0.000 0.475 49 A N 1.941 124.761 122.820 -0.000 0.000 1.827 49 A HA -0.397 3.923 4.320 0.000 0.000 0.262 49 A C 2.167 179.751 177.584 -0.000 0.000 2.408 49 A CA 2.640 54.677 52.037 -0.000 0.000 0.827 49 A CB -0.788 18.212 19.000 -0.000 0.000 0.840 49 A HN 0.607 nan 8.150 nan 0.000 0.513 50 E N 0.072 120.271 120.200 -0.000 0.000 1.997 50 E HA -0.236 4.114 4.350 0.000 0.000 0.201 50 E C 1.626 178.226 176.600 -0.001 0.000 1.011 50 E CA 1.341 57.741 56.400 -0.000 0.000 0.847 50 E CB -0.344 29.355 29.700 -0.000 0.000 0.787 50 E HN 0.814 nan 8.360 nan 0.000 0.472 51 E N -0.255 119.945 120.200 -0.001 0.000 2.385 51 E HA 0.012 4.362 4.350 0.000 0.000 0.201 51 E C 0.529 177.129 176.600 -0.001 0.000 1.250 51 E CA 0.322 56.722 56.400 -0.001 0.000 1.104 51 E CB 0.493 30.192 29.700 -0.001 0.000 1.174 51 E HN 0.326 nan 8.360 nan 0.000 0.461 52 A N 0.543 123.363 122.820 -0.001 0.000 1.989 52 A HA 0.179 4.499 4.320 0.000 0.000 0.201 52 A C 1.791 179.374 177.584 -0.001 0.000 1.720 52 A CA -0.170 51.866 52.037 -0.001 0.000 0.956 52 A CB -0.279 18.721 19.000 -0.001 0.000 1.094 52 A HN 0.233 nan 8.150 nan 0.000 0.561 53 L N 0.915 122.138 121.223 -0.001 0.000 2.042 53 L HA -0.202 4.138 4.340 0.000 0.000 0.210 53 L C 2.421 179.290 176.870 -0.001 0.000 1.076 53 L CA 2.121 56.961 54.840 -0.001 0.000 0.749 53 L CB -0.452 41.607 42.059 -0.001 0.000 0.893 53 L HN 0.531 nan 8.230 nan 0.000 0.432 54 K N 0.254 120.653 120.400 -0.001 0.000 2.117 54 K HA -0.286 4.034 4.320 0.000 0.000 0.215 54 K C 1.960 178.559 176.600 -0.001 0.000 1.053 54 K CA 2.175 58.461 56.287 -0.001 0.000 0.935 54 K CB -0.122 32.377 32.500 -0.001 0.000 0.719 54 K HN 0.224 nan 8.250 nan 0.000 0.460 55 I N 0.747 121.316 120.570 -0.001 0.000 2.286 55 I HA -0.221 3.949 4.170 0.000 0.000 0.245 55 I C 2.545 178.661 176.117 -0.002 0.000 1.104 55 I CA 1.205 62.504 61.300 -0.002 0.000 1.397 55 I CB -1.292 36.707 38.000 -0.002 0.000 1.072 55 I HN 0.425 nan 8.210 nan 0.000 0.417 56 M N 0.888 120.487 119.600 -0.002 0.000 2.279 56 M HA -0.207 4.273 4.480 0.000 0.000 0.264 56 M C 2.409 178.708 176.300 -0.002 0.000 1.062 56 M CA 1.522 56.821 55.300 -0.002 0.000 1.099 56 M CB -0.109 32.490 32.600 -0.001 0.000 1.394 56 M HN 0.150 nan 8.290 nan 0.000 0.426 57 R N 0.192 120.691 120.500 -0.002 0.000 2.193 57 R HA -0.144 4.196 4.340 0.000 0.000 0.213 57 R C 1.991 178.290 176.300 -0.002 0.000 1.055 57 R CA 1.337 57.436 56.100 -0.002 0.000 0.995 57 R CB 0.011 30.311 30.300 -0.001 0.000 0.893 57 R HN 0.196 nan 8.270 nan 0.000 0.459 58 K N 0.446 120.844 120.400 -0.002 0.000 2.098 58 K HA 0.123 4.443 4.320 0.000 0.000 0.203 58 K C 1.734 178.331 176.600 -0.004 0.000 1.051 58 K CA 1.274 57.559 56.287 -0.003 0.000 0.957 58 K CB -0.147 32.351 32.500 -0.003 0.000 0.738 58 K HN 0.200 nan 8.250 nan 0.000 0.447 59 A N 1.229 124.046 122.820 -0.004 0.000 1.841 59 A HA -0.250 4.070 4.320 0.000 0.000 0.216 59 A C 2.104 179.685 177.584 -0.005 0.000 1.199 59 A CA 2.032 54.066 52.037 -0.004 0.000 0.621 59 A CB -1.080 17.918 19.000 -0.004 0.000 0.835 59 A HN 0.582 nan 8.150 nan 0.000 0.445 60 E N -0.407 119.790 120.200 -0.004 0.000 2.172 60 E HA -0.305 4.045 4.350 0.000 0.000 0.213 60 E C 2.206 178.803 176.600 -0.005 0.000 1.051 60 E CA 1.844 58.242 56.400 -0.003 0.000 0.860 60 E CB -0.229 29.470 29.700 -0.002 0.000 0.755 60 E HN 0.589 nan 8.360 nan 0.000 0.462 61 S N 0.062 115.759 115.700 -0.005 0.000 2.354 61 S HA -0.177 4.293 4.470 0.000 0.000 0.219 61 S C 2.058 176.653 174.600 -0.008 0.000 1.035 61 S CA 1.462 59.659 58.200 -0.006 0.000 1.037 61 S CB -0.483 62.715 63.200 -0.005 0.000 0.956 61 S HN 0.463 nan 8.310 nan 0.000 0.428 62 L N 0.750 121.968 121.223 -0.009 0.000 2.187 62 L HA -0.052 4.288 4.340 0.000 0.000 0.213 62 L C 2.005 178.866 176.870 -0.015 0.000 1.100 62 L CA 1.190 56.023 54.840 -0.012 0.000 0.765 62 L CB -0.285 41.768 42.059 -0.010 0.000 0.904 62 L HN 0.476 nan 8.230 nan 0.000 0.437 63 I N -0.800 119.762 120.570 -0.013 0.000 2.235 63 I HA -0.251 3.919 4.170 0.000 0.000 0.241 63 I C 1.897 178.002 176.117 -0.020 0.000 1.085 63 I CA 1.240 62.531 61.300 -0.016 0.000 1.378 63 I CB -0.452 37.542 38.000 -0.011 0.000 1.076 63 I HN 0.152 nan 8.210 nan 0.000 0.415 64 D N 1.363 121.754 120.400 -0.015 0.000 2.104 64 D HA -0.168 4.472 4.640 0.000 0.000 0.194 64 D C 2.146 178.432 176.300 -0.022 0.000 0.994 64 D CA 1.277 55.269 54.000 -0.014 0.000 0.830 64 D CB -0.103 40.693 40.800 -0.006 0.000 0.959 64 D HN 0.204 nan 8.370 nan 0.000 0.452 65 K N 0.394 120.781 120.400 -0.021 0.000 2.218 65 K HA -0.119 4.201 4.320 0.000 0.000 0.205 65 K C 2.067 178.641 176.600 -0.043 0.000 1.046 65 K CA 1.064 57.336 56.287 -0.025 0.000 0.933 65 K CB -0.127 32.362 32.500 -0.019 0.000 0.728 65 K HN 0.089 nan 8.250 nan 0.000 0.454 66 A N 1.697 124.487 122.820 -0.049 0.000 1.902 66 A HA -0.109 4.210 4.320 0.000 0.000 0.217 66 A C 2.429 179.937 177.584 -0.126 0.000 1.181 66 A CA 1.720 53.713 52.037 -0.073 0.000 0.623 66 A CB -0.665 18.299 19.000 -0.059 0.000 0.818 66 A HN 0.327 nan 8.150 nan 0.000 0.443 67 A N 0.214 122.972 122.820 -0.104 0.000 1.908 67 A HA -0.215 4.105 4.320 0.000 0.000 0.218 67 A C 2.003 179.495 177.584 -0.153 0.000 1.181 67 A CA 1.842 53.801 52.037 -0.130 0.000 0.627 67 A CB -0.546 18.433 19.000 -0.035 0.000 0.818 67 A HN 0.558 nan 8.150 nan 0.000 0.445 68 K N -0.540 119.814 120.400 -0.076 0.000 2.293 68 K HA -0.108 4.212 4.320 0.000 0.000 0.204 68 K C 1.075 177.640 176.600 -0.058 0.000 1.045 68 K CA 0.763 57.029 56.287 -0.035 0.000 0.933 68 K CB -0.315 32.172 32.500 -0.020 0.000 0.736 68 K HN 0.518 nan 8.250 nan 0.000 0.463 69 G N -0.880 107.815 108.800 -0.175 0.000 2.788 69 G HA2 0.171 4.131 3.960 0.000 0.000 0.293 69 G HA3 0.171 4.131 3.960 0.000 0.000 0.293 69 G C 0.214 174.873 174.900 -0.402 0.000 1.305 69 G CA -0.648 44.350 45.100 -0.170 0.000 1.005 69 G HN -0.096 nan 8.290 nan 0.000 0.496 70 S N -0.359 115.299 115.700 -0.070 0.000 2.528 70 S HA -0.069 4.401 4.470 0.000 0.000 0.244 70 S C 1.877 176.446 174.600 -0.052 0.000 0.982 70 S CA 1.337 59.588 58.200 0.085 0.000 0.953 70 S CB -0.362 62.904 63.200 0.111 0.000 0.754 70 S HN 0.665 nan 8.310 nan 0.000 0.529 71 T N 2.232 116.683 114.554 -0.171 0.000 5.978 71 T HA 0.123 4.473 4.350 0.000 0.000 0.355 71 T C 0.760 175.377 174.700 -0.138 0.000 0.861 71 T CA -0.138 61.893 62.100 -0.115 0.000 1.159 71 T CB -0.241 68.563 68.868 -0.107 0.000 1.192 71 T HN 0.154 nan 8.240 nan 0.000 0.306 72 L N 1.640 122.791 121.223 -0.119 0.000 2.462 72 L HA 0.146 4.486 4.340 0.000 0.000 0.272 72 L C 0.876 177.660 176.870 -0.143 0.000 1.166 72 L CA -0.052 54.745 54.840 -0.072 0.000 0.880 72 L CB 0.177 42.209 42.059 -0.044 0.000 1.142 72 L HN 0.540 nan 8.230 nan 0.000 0.473 73 H N 3.777 122.848 119.070 0.002 0.000 3.560 73 H HA 0.291 4.847 4.556 0.000 0.000 0.243 73 H C 0.327 175.656 175.328 0.001 0.000 1.654 73 H CA -0.647 55.402 56.048 0.002 0.000 1.630 73 H CB 0.714 30.477 29.762 0.002 0.000 1.226 73 H HN 0.471 nan 8.280 nan 0.000 0.907 74 K N 0.695 121.222 120.400 0.211 0.000 2.595 74 K HA -0.331 3.989 4.320 0.000 0.000 0.103 74 K C 1.001 177.637 176.600 0.060 0.000 0.684 74 K CA 1.932 58.278 56.287 0.097 0.000 0.836 74 K CB -1.379 31.155 32.500 0.056 0.000 0.267 74 K HN 0.589 nan 8.250 nan 0.000 1.064 75 N N 1.973 120.699 118.700 0.043 0.000 2.364 75 N HA -0.079 4.661 4.740 0.000 0.000 0.183 75 N C 1.967 177.493 175.510 0.027 0.000 1.022 75 N CA 1.269 54.336 53.050 0.028 0.000 0.883 75 N CB -0.477 38.023 38.487 0.021 0.000 0.965 75 N HN 0.601 nan 8.380 nan 0.000 0.438 76 A N 1.317 124.159 122.820 0.037 0.000 1.985 76 A HA -0.201 4.119 4.320 0.000 0.000 0.223 76 A C 2.337 179.928 177.584 0.012 0.000 1.189 76 A CA 2.473 54.526 52.037 0.027 0.000 0.658 76 A CB -0.570 18.452 19.000 0.036 0.000 0.820 76 A HN 0.438 nan 8.150 nan 0.000 0.464 77 A N -1.771 121.055 122.820 0.011 0.000 1.993 77 A HA 0.550 4.870 4.320 0.000 0.000 0.207 77 A C 2.343 179.930 177.584 0.006 0.000 1.224 77 A CA 1.184 53.222 52.037 0.002 0.000 0.749 77 A CB -0.808 18.189 19.000 -0.005 0.000 0.884 77 A HN 1.171 nan 8.150 nan 0.000 0.467 78 A N 0.191 123.018 122.820 0.011 0.000 2.084 78 A HA -0.196 4.124 4.320 0.000 0.000 0.221 78 A C 2.145 179.734 177.584 0.008 0.000 1.161 78 A CA 1.808 53.851 52.037 0.010 0.000 0.653 78 A CB -0.448 18.561 19.000 0.014 0.000 0.802 78 A HN 0.529 nan 8.150 nan 0.000 0.457 79 R N -0.966 119.539 120.500 0.009 0.000 2.054 79 R HA 0.003 4.343 4.340 0.000 0.000 0.223 79 R C 2.352 178.655 176.300 0.005 0.000 1.176 79 R CA 1.166 57.270 56.100 0.007 0.000 0.934 79 R CB -0.274 30.031 30.300 0.008 0.000 0.828 79 R HN 0.431 nan 8.270 nan 0.000 0.441 80 R N 0.594 121.096 120.500 0.004 0.000 2.226 80 R HA -0.194 4.146 4.340 0.000 0.000 0.246 80 R C 2.127 178.428 176.300 0.001 0.000 1.161 80 R CA 1.727 57.828 56.100 0.001 0.000 0.997 80 R CB -0.053 30.246 30.300 -0.001 0.000 0.870 80 R HN 0.222 nan 8.270 nan 0.000 0.465 81 K N -0.166 120.234 120.400 0.001 0.000 1.980 81 K HA -0.044 4.276 4.320 0.000 0.000 0.208 81 K C 1.831 178.432 176.600 0.002 0.000 1.043 81 K CA 1.512 57.799 56.287 0.001 0.000 0.938 81 K CB -0.096 32.405 32.500 0.002 0.000 0.724 81 K HN 0.147 nan 8.250 nan 0.000 0.438 82 S N 1.106 116.807 115.700 0.003 0.000 2.693 82 S HA -0.082 4.388 4.470 0.000 0.000 0.243 82 S C 1.298 175.899 174.600 0.002 0.000 0.973 82 S CA 0.824 59.026 58.200 0.003 0.000 0.969 82 S CB -0.301 62.901 63.200 0.003 0.000 0.771 82 S HN 0.234 nan 8.310 nan 0.000 0.542 83 R N -1.551 118.950 120.500 0.002 0.000 2.470 83 R HA 0.341 4.681 4.340 0.000 0.000 0.210 83 R C 1.686 177.986 176.300 0.001 0.000 0.873 83 R CA 0.066 56.166 56.100 0.001 0.000 1.015 83 R CB -0.450 29.851 30.300 0.002 0.000 1.348 83 R HN 0.310 nan 8.270 nan 0.000 0.650 84 L N 2.128 123.352 121.223 0.000 0.000 1.950 84 L HA -0.034 4.306 4.340 0.000 0.000 0.210 84 L C 2.037 178.907 176.870 0.000 0.000 1.079 84 L CA 1.990 56.830 54.840 -0.000 0.000 0.754 84 L CB -0.627 41.432 42.059 -0.001 0.000 0.889 84 L HN 0.143 nan 8.230 nan 0.000 0.433 85 M N -1.178 118.423 119.600 0.000 0.000 2.539 85 M HA -0.112 4.368 4.480 0.000 0.000 0.261 85 M C 2.173 178.474 176.300 0.001 0.000 1.069 85 M CA 1.485 56.785 55.300 0.000 0.000 1.081 85 M CB -0.849 31.751 32.600 0.001 0.000 1.412 85 M HN 0.336 nan 8.290 nan 0.000 0.482 86 R N 1.772 122.272 120.500 0.001 0.000 2.052 86 R HA -0.106 4.234 4.340 0.000 0.000 0.224 86 R C 2.237 178.537 176.300 0.001 0.000 1.165 86 R CA 1.595 57.696 56.100 0.001 0.000 0.939 86 R CB -0.197 30.104 30.300 0.001 0.000 0.834 86 R HN 0.116 nan 8.270 nan 0.000 0.435 87 K N 0.640 121.040 120.400 0.001 0.000 2.059 87 K HA -0.134 4.186 4.320 0.000 0.000 0.212 87 K C 1.941 178.541 176.600 0.000 0.000 1.050 87 K CA 2.000 58.287 56.287 0.000 0.000 0.927 87 K CB -0.742 31.758 32.500 0.000 0.000 0.714 87 K HN 0.164 nan 8.250 nan 0.000 0.447 88 V N 0.897 120.811 119.914 0.000 0.000 2.217 88 V HA -0.353 3.767 4.120 0.000 0.000 0.248 88 V C 2.538 178.632 176.094 0.000 0.000 1.050 88 V CA 2.548 64.848 62.300 0.000 0.000 1.007 88 V CB -0.639 31.184 31.823 -0.000 0.000 0.639 88 V HN 0.489 nan 8.190 nan 0.000 0.452 89 R N -0.138 120.362 120.500 0.000 0.000 2.133 89 R HA -0.223 4.117 4.340 0.000 0.000 0.247 89 R C 2.063 178.363 176.300 0.000 0.000 1.151 89 R CA 1.719 57.819 56.100 0.000 0.000 0.971 89 R CB -0.240 30.061 30.300 0.000 0.000 0.866 89 R HN 0.572 nan 8.270 nan 0.000 0.447 90 Q N -0.006 119.794 119.800 0.000 0.000 2.515 90 Q HA -0.053 4.287 4.340 0.000 0.000 0.214 90 Q C 1.341 177.342 176.000 0.000 0.000 0.971 90 Q CA 0.694 56.497 55.803 0.000 0.000 0.952 90 Q CB 0.305 29.044 28.738 0.001 0.000 0.999 90 Q HN 0.495 nan 8.270 nan 0.000 0.524 91 L N -1.459 119.764 121.223 0.000 0.000 2.694 91 L HA 0.159 4.499 4.340 0.000 0.000 0.228 91 L C 0.848 177.718 176.870 0.000 0.000 1.048 91 L CA -0.021 54.819 54.840 0.000 0.000 0.887 91 L CB 0.305 42.364 42.059 0.000 0.000 1.265 91 L HN 0.050 nan 8.230 nan 0.000 0.492 92 L N 2.808 124.031 121.223 0.000 0.000 2.511 92 L HA 0.032 4.372 4.340 0.000 0.000 0.239 92 L C 0.982 177.852 176.870 0.000 0.000 1.400 92 L CA 0.392 55.233 54.840 0.000 0.000 1.226 92 L CB -0.285 41.774 42.059 0.000 0.000 1.475 92 L HN 0.362 nan 8.230 nan 0.000 0.428 93 E N 0.241 120.441 120.200 0.000 0.000 2.534 93 E HA 0.032 4.382 4.350 0.000 0.000 0.179 93 E C 0.571 177.171 176.600 0.000 0.000 0.916 93 E CA 0.412 56.812 56.400 0.000 0.000 1.354 93 E CB 0.076 29.776 29.700 0.000 0.000 1.321 93 E HN 0.239 nan 8.360 nan 0.000 0.663 94 A N 1.404 124.224 122.820 0.000 0.000 2.327 94 A HA 0.678 4.998 4.320 0.000 0.000 0.228 94 A C 1.049 178.633 177.584 0.000 0.000 1.275 94 A CA 0.678 52.715 52.037 0.000 0.000 0.875 94 A CB -0.470 18.530 19.000 0.000 0.000 0.925 94 A HN 1.117 nan 8.150 nan 0.000 0.493 95 A N -2.535 120.285 122.820 0.000 0.000 4.488 95 A HA 0.190 4.510 4.320 0.000 0.000 0.192 95 A C 0.969 178.553 177.584 0.000 0.000 1.150 95 A CA 0.694 52.731 52.037 0.000 0.000 0.874 95 A CB -1.465 17.535 19.000 0.000 0.000 0.886 95 A HN 1.458 nan 8.150 nan 0.000 0.476 96 G N -0.097 108.703 108.800 0.000 0.000 2.834 96 G HA2 0.747 4.707 3.960 0.000 0.000 0.204 96 G HA3 0.747 4.707 3.960 0.000 0.000 0.204 96 G C 0.997 175.897 174.900 0.000 0.000 1.176 96 G CA 1.586 46.686 45.100 0.000 0.000 0.818 96 G HN 2.612 nan 8.290 nan 0.000 0.638 97 A N 0.316 123.136 122.820 0.000 0.000 2.302 97 A HA 0.069 4.389 4.320 0.000 0.000 0.634 97 A C -2.101 175.483 177.584 0.000 0.000 0.278 97 A CA 0.224 52.261 52.037 0.000 0.000 0.218 97 A CB -1.610 17.390 19.000 0.000 0.000 3.675 97 A HN 0.467 nan 8.150 nan 0.000 0.507 98 P HA 0.141 nan 4.420 nan 0.000 0.248 98 P C 1.331 178.631 177.300 0.000 0.000 1.550 98 P CA 0.202 63.302 63.100 0.000 0.000 1.252 98 P CB -0.038 31.662 31.700 0.000 0.000 1.869 99 L N 2.355 123.578 121.223 -0.000 0.000 1.925 99 L HA -0.200 4.140 4.340 0.000 0.000 0.232 99 L C 1.244 178.114 176.870 -0.000 0.000 1.089 99 L CA 1.324 56.164 54.840 -0.000 0.000 0.806 99 L CB -0.789 41.270 42.059 -0.000 0.000 0.899 99 L HN 0.152 nan 8.230 nan 0.000 0.435 100 I N 1.505 122.075 120.570 -0.000 0.000 2.800 100 I HA -0.044 4.126 4.170 0.000 0.000 0.309 100 I C 1.283 177.400 176.117 -0.000 0.000 1.182 100 I CA 0.282 61.582 61.300 -0.000 0.000 1.794 100 I CB -0.546 37.454 38.000 -0.000 0.000 1.548 100 I HN 0.175 nan 8.210 nan 0.000 0.850 101 G N 4.950 113.750 108.800 -0.000 0.000 3.211 101 G HA2 0.106 4.066 3.960 0.000 0.000 0.235 101 G HA3 0.106 4.066 3.960 0.000 0.000 0.235 101 G C 1.252 176.152 174.900 0.000 0.000 1.032 101 G CA 0.364 45.464 45.100 0.000 0.000 1.819 101 G HN 0.724 nan 8.290 nan 0.000 0.590 102 G N 1.163 109.962 108.800 -0.000 0.000 2.879 102 G HA2 0.060 4.020 3.960 0.000 0.000 0.200 102 G HA3 0.060 4.020 3.960 0.000 0.000 0.200 102 G C 1.707 176.607 174.900 -0.000 0.000 1.437 102 G CA 1.053 46.152 45.100 -0.000 0.000 0.835 102 G HN 0.488 nan 8.290 nan 0.000 0.640 103 G N 0.102 108.901 108.800 -0.000 0.000 2.464 103 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 103 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 103 G C 1.013 175.913 174.900 0.000 0.000 1.218 103 G CA 0.376 45.476 45.100 -0.000 0.000 0.794 103 G HN 0.419 nan 8.290 nan 0.000 0.542 104 L N 1.098 122.321 121.223 0.000 0.000 2.483 104 L HA 0.339 4.679 4.340 0.000 0.000 0.277 104 L C 0.522 177.392 176.870 0.000 0.000 1.248 104 L CA 0.022 54.862 54.840 0.000 0.000 0.825 104 L CB 0.873 42.932 42.059 0.000 0.000 1.096 104 L HN 0.387 nan 8.230 nan 0.000 0.512 105 S N 1.996 117.696 115.700 0.001 0.000 2.536 105 S HA 0.820 5.290 4.470 0.000 0.000 0.287 105 S C -0.547 174.053 174.600 0.001 0.000 1.101 105 S CA -0.495 57.706 58.200 0.001 0.000 0.950 105 S CB 1.847 65.048 63.200 0.001 0.000 1.056 105 S HN 0.854 nan 8.310 nan 0.000 0.481 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486