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 1n34_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 0.000 176.302 176.300 0.004 0.000 0.893 8 R CA 0.000 56.102 56.100 0.003 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 0.091 118.794 118.700 0.005 0.000 3.886 9 N HA -0.141 4.599 4.740 0.000 0.000 0.294 9 N C -1.086 174.429 175.510 0.008 0.000 2.109 9 N CA 0.270 53.323 53.050 0.007 0.000 2.630 9 N CB -0.255 38.235 38.487 0.005 0.000 0.502 9 N HN 0.523 nan 8.380 nan 0.000 0.624 10 L N 2.409 123.639 121.223 0.011 0.000 2.704 10 L HA -0.001 4.339 4.340 0.000 0.000 0.279 10 L C 1.494 178.373 176.870 0.015 0.000 1.147 10 L CA 0.875 55.722 54.840 0.013 0.000 0.994 10 L CB -0.646 41.422 42.059 0.016 0.000 1.332 10 L HN 0.589 nan 8.230 nan 0.000 0.471 11 S N 2.536 118.243 115.700 0.011 0.000 2.465 11 S HA -0.149 4.321 4.470 0.000 0.000 0.241 11 S C 1.913 176.523 174.600 0.016 0.000 1.000 11 S CA 0.959 59.166 58.200 0.011 0.000 0.964 11 S CB 0.041 63.246 63.200 0.008 0.000 0.763 11 S HN 0.769 nan 8.310 nan 0.000 0.512 12 A N 1.921 124.751 122.820 0.016 0.000 2.216 12 A HA 0.070 4.390 4.320 0.000 0.000 0.214 12 A C 1.957 179.558 177.584 0.028 0.000 1.160 12 A CA 0.808 52.856 52.037 0.018 0.000 0.725 12 A CB -0.775 18.233 19.000 0.013 0.000 0.784 12 A HN 0.575 nan 8.150 nan 0.000 0.472 13 L N -0.612 120.632 121.223 0.035 0.000 2.450 13 L HA -0.208 4.132 4.340 0.000 0.000 0.225 13 L C 1.900 178.817 176.870 0.077 0.000 1.145 13 L CA 2.235 57.111 54.840 0.060 0.000 0.801 13 L CB -1.267 40.825 42.059 0.055 0.000 0.924 13 L HN 0.512 nan 8.230 nan 0.000 0.447 14 K N -0.231 120.199 120.400 0.049 0.000 2.071 14 K HA -0.285 4.035 4.320 0.000 0.000 0.217 14 K C 2.023 178.663 176.600 0.067 0.000 1.054 14 K CA 1.711 58.026 56.287 0.047 0.000 0.937 14 K CB -0.851 31.666 32.500 0.029 0.000 0.719 14 K HN 0.264 nan 8.250 nan 0.000 0.454 15 R N 0.368 120.898 120.500 0.051 0.000 2.208 15 R HA -0.226 4.114 4.340 0.000 0.000 0.262 15 R C 2.329 178.666 176.300 0.063 0.000 1.166 15 R CA 1.944 58.067 56.100 0.038 0.000 0.987 15 R CB -1.137 29.171 30.300 0.014 0.000 0.887 15 R HN 0.577 nan 8.270 nan 0.000 0.459 16 H N 1.246 120.317 119.070 0.002 0.000 2.256 16 H HA -0.034 4.522 4.556 0.000 0.000 0.299 16 H C 2.087 177.416 175.328 0.002 0.000 1.071 16 H CA 2.067 58.116 56.048 0.002 0.000 1.280 16 H CB -0.023 29.740 29.762 0.001 0.000 1.370 16 H HN 0.141 nan 8.280 nan 0.000 0.490 17 R N 0.270 120.892 120.500 0.204 0.000 2.134 17 R HA -0.214 4.126 4.340 0.000 0.000 0.248 17 R C 2.533 178.889 176.300 0.093 0.000 1.143 17 R CA 1.893 58.052 56.100 0.098 0.000 0.957 17 R CB -0.311 30.016 30.300 0.045 0.000 0.867 17 R HN 0.496 nan 8.270 nan 0.000 0.441 18 Q N 0.667 120.513 119.800 0.077 0.000 1.985 18 Q HA -0.208 4.132 4.340 0.000 0.000 0.207 18 Q C 2.474 178.500 176.000 0.043 0.000 0.996 18 Q CA 2.263 58.094 55.803 0.047 0.000 0.851 18 Q CB -0.466 28.292 28.738 0.033 0.000 0.921 18 Q HN 0.513 nan 8.270 nan 0.000 0.418 19 S N 1.297 117.017 115.700 0.034 0.000 2.404 19 S HA -0.248 4.222 4.470 0.000 0.000 0.230 19 S C 2.151 176.772 174.600 0.035 0.000 1.046 19 S CA 1.681 59.886 58.200 0.008 0.000 1.135 19 S CB -1.148 62.017 63.200 -0.057 0.000 1.056 19 S HN 0.320 nan 8.310 nan 0.000 0.426 20 L N 1.688 122.961 121.223 0.083 0.000 2.026 20 L HA -0.311 4.029 4.340 0.000 0.000 0.231 20 L C 2.945 179.844 176.870 0.048 0.000 1.095 20 L CA 2.451 57.341 54.840 0.083 0.000 0.810 20 L CB -0.695 41.434 42.059 0.117 0.000 0.909 20 L HN 0.402 nan 8.230 nan 0.000 0.444 21 K N -0.735 119.691 120.400 0.043 0.000 2.032 21 K HA -0.276 4.044 4.320 0.000 0.000 0.218 21 K C 2.200 178.814 176.600 0.023 0.000 1.054 21 K CA 1.993 58.297 56.287 0.028 0.000 0.941 21 K CB -0.308 32.207 32.500 0.025 0.000 0.720 21 K HN 0.266 nan 8.250 nan 0.000 0.449 22 R N 0.444 120.958 120.500 0.023 0.000 2.097 22 R HA -0.174 4.166 4.340 0.000 0.000 0.236 22 R C 2.503 178.813 176.300 0.016 0.000 1.135 22 R CA 1.755 57.865 56.100 0.018 0.000 0.934 22 R CB -0.347 29.962 30.300 0.015 0.000 0.846 22 R HN 0.202 nan 8.270 nan 0.000 0.431 23 R N 0.952 121.462 120.500 0.016 0.000 2.154 23 R HA -0.233 4.107 4.340 0.000 0.000 0.236 23 R C 2.320 178.628 176.300 0.014 0.000 1.121 23 R CA 2.207 58.315 56.100 0.014 0.000 0.915 23 R CB -0.704 29.606 30.300 0.016 0.000 0.856 23 R HN 0.163 nan 8.270 nan 0.000 0.431 24 L N 0.087 121.320 121.223 0.017 0.000 2.064 24 L HA -0.284 4.056 4.340 0.000 0.000 0.216 24 L C 2.842 179.719 176.870 0.011 0.000 1.077 24 L CA 1.961 56.809 54.840 0.014 0.000 0.766 24 L CB -0.493 41.575 42.059 0.015 0.000 0.890 24 L HN 0.275 nan 8.230 nan 0.000 0.435 25 R N 0.309 120.816 120.500 0.012 0.000 2.096 25 R HA -0.148 4.192 4.340 0.000 0.000 0.229 25 R C 2.259 178.564 176.300 0.009 0.000 1.134 25 R CA 1.810 57.916 56.100 0.010 0.000 0.917 25 R CB -0.414 29.893 30.300 0.012 0.000 0.832 25 R HN 0.332 nan 8.270 nan 0.000 0.430 26 N N 0.738 119.444 118.700 0.011 0.000 2.023 26 N HA -0.279 4.461 4.740 0.000 0.000 0.200 26 N C 1.594 177.107 175.510 0.007 0.000 1.048 26 N CA 1.826 54.882 53.050 0.010 0.000 0.872 26 N CB -0.499 37.996 38.487 0.013 0.000 1.070 26 N HN 0.217 nan 8.380 nan 0.000 0.441 27 K N 0.723 121.128 120.400 0.007 0.000 2.023 27 K HA -0.272 4.048 4.320 0.000 0.000 0.227 27 K C 2.046 178.648 176.600 0.004 0.000 1.054 27 K CA 2.395 58.686 56.287 0.006 0.000 0.977 27 K CB -0.420 32.084 32.500 0.007 0.000 0.733 27 K HN 0.215 nan 8.250 nan 0.000 0.451 28 A N 0.936 123.758 122.820 0.004 0.000 1.892 28 A HA -0.288 4.032 4.320 0.000 0.000 0.218 28 A C 2.126 179.710 177.584 -0.000 0.000 1.188 28 A CA 2.285 54.323 52.037 0.002 0.000 0.631 28 A CB -0.747 18.254 19.000 0.003 0.000 0.822 28 A HN 0.535 nan 8.150 nan 0.000 0.447 29 K N -0.371 120.029 120.400 -0.001 0.000 2.074 29 K HA -0.240 4.080 4.320 0.000 0.000 0.209 29 K C 2.215 178.810 176.600 -0.007 0.000 1.048 29 K CA 2.066 58.350 56.287 -0.005 0.000 0.926 29 K CB -0.175 32.321 32.500 -0.006 0.000 0.713 29 K HN 0.529 nan 8.250 nan 0.000 0.444 30 K N 0.218 120.616 120.400 -0.005 0.000 1.975 30 K HA -0.120 4.200 4.320 0.000 0.000 0.210 30 K C 2.162 178.760 176.600 -0.004 0.000 1.041 30 K CA 1.733 58.017 56.287 -0.005 0.000 0.942 30 K CB -0.250 32.249 32.500 -0.001 0.000 0.729 30 K HN 0.246 nan 8.250 nan 0.000 0.439 31 S N 1.166 116.866 115.700 -0.001 0.000 2.399 31 S HA -0.305 4.165 4.470 0.000 0.000 0.235 31 S C 2.122 176.720 174.600 -0.002 0.000 1.063 31 S CA 1.488 59.687 58.200 -0.001 0.000 1.070 31 S CB -1.001 62.200 63.200 0.000 0.000 0.904 31 S HN 0.478 nan 8.310 nan 0.000 0.456 32 A N 2.863 125.681 122.820 -0.003 0.000 1.863 32 A HA -0.150 4.170 4.320 0.000 0.000 0.218 32 A C 2.177 179.758 177.584 -0.005 0.000 1.233 32 A CA 2.016 54.050 52.037 -0.004 0.000 0.655 32 A CB -1.300 17.697 19.000 -0.006 0.000 0.839 32 A HN 0.583 nan 8.150 nan 0.000 0.454 33 I N -0.461 120.105 120.570 -0.007 0.000 2.109 33 I HA -0.444 3.726 4.170 0.000 0.000 0.233 33 I C 2.502 178.616 176.117 -0.006 0.000 1.005 33 I CA 2.475 63.770 61.300 -0.008 0.000 1.294 33 I CB -0.755 37.240 38.000 -0.010 0.000 1.005 33 I HN 0.449 nan 8.210 nan 0.000 0.392 34 K N 0.401 120.799 120.400 -0.004 0.000 1.987 34 K HA -0.321 3.999 4.320 0.000 0.000 0.232 34 K C 1.883 178.482 176.600 -0.003 0.000 1.034 34 K CA 3.132 59.417 56.287 -0.003 0.000 1.013 34 K CB -1.302 31.197 32.500 -0.002 0.000 0.736 34 K HN 0.584 nan 8.250 nan 0.000 0.446 35 T N 1.311 115.864 114.554 -0.002 0.000 2.714 35 T HA -0.209 4.141 4.350 0.000 0.000 0.268 35 T C 1.753 176.452 174.700 -0.002 0.000 1.036 35 T CA 1.532 63.630 62.100 -0.002 0.000 1.148 35 T CB -0.357 68.510 68.868 -0.002 0.000 0.856 35 T HN 0.148 nan 8.240 nan 0.000 0.462 36 L N 1.407 122.628 121.223 -0.003 0.000 2.023 36 L HA -0.014 4.326 4.340 0.000 0.000 0.205 36 L C 2.520 179.388 176.870 -0.004 0.000 1.073 36 L CA 2.079 56.917 54.840 -0.004 0.000 0.745 36 L CB -1.404 40.653 42.059 -0.005 0.000 0.900 36 L HN 0.338 nan 8.230 nan 0.000 0.435 37 S N 0.622 116.320 115.700 -0.004 0.000 2.365 37 S HA -0.244 4.226 4.470 0.000 0.000 0.225 37 S C 1.744 176.342 174.600 -0.003 0.000 1.039 37 S CA 1.731 59.929 58.200 -0.004 0.000 1.033 37 S CB -0.266 62.932 63.200 -0.004 0.000 0.887 37 S HN 0.447 nan 8.310 nan 0.000 0.447 38 K N 1.594 121.993 120.400 -0.002 0.000 1.988 38 K HA -0.226 4.094 4.320 0.000 0.000 0.221 38 K C 2.206 178.805 176.600 -0.002 0.000 1.053 38 K CA 1.693 57.978 56.287 -0.002 0.000 0.959 38 K CB -0.382 32.117 32.500 -0.001 0.000 0.728 38 K HN 0.309 nan 8.250 nan 0.000 0.447 39 K N 0.989 121.388 120.400 -0.002 0.000 2.044 39 K HA -0.326 3.994 4.320 0.000 0.000 0.224 39 K C 2.202 178.801 176.600 -0.002 0.000 1.056 39 K CA 2.136 58.422 56.287 -0.002 0.000 0.962 39 K CB -0.448 32.051 32.500 -0.002 0.000 0.730 39 K HN 0.239 nan 8.250 nan 0.000 0.453 40 A N 0.954 123.772 122.820 -0.002 0.000 1.896 40 A HA -0.241 4.079 4.320 0.000 0.000 0.220 40 A C 2.239 179.822 177.584 -0.002 0.000 1.206 40 A CA 2.349 54.384 52.037 -0.002 0.000 0.647 40 A CB -0.750 18.249 19.000 -0.003 0.000 0.828 40 A HN 0.506 nan 8.150 nan 0.000 0.455 41 I N -1.747 118.822 120.570 -0.002 0.000 2.400 41 I HA -0.171 3.999 4.170 0.000 0.000 0.248 41 I C 2.676 178.793 176.117 -0.001 0.000 1.109 41 I CA 0.860 62.159 61.300 -0.002 0.000 1.425 41 I CB -0.424 37.575 38.000 -0.001 0.000 1.094 41 I HN 0.351 nan 8.210 nan 0.000 0.425 42 Q N 0.934 120.733 119.800 -0.001 0.000 2.217 42 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 42 Q C 2.259 178.259 176.000 -0.001 0.000 0.988 42 Q CA 1.556 57.359 55.803 -0.001 0.000 0.878 42 Q CB -0.177 28.561 28.738 -0.001 0.000 0.909 42 Q HN 0.541 nan 8.270 nan 0.000 0.424 43 L N -0.712 120.511 121.223 -0.001 0.000 2.056 43 L HA -0.170 4.170 4.340 0.000 0.000 0.207 43 L C 2.461 179.330 176.870 -0.001 0.000 1.078 43 L CA 1.128 55.967 54.840 -0.001 0.000 0.749 43 L CB -1.177 40.882 42.059 -0.001 0.000 0.901 43 L HN 0.136 nan 8.230 nan 0.000 0.433 44 A N 0.274 123.093 122.820 -0.001 0.000 1.863 44 A HA -0.337 3.983 4.320 0.000 0.000 0.218 44 A C 2.177 179.760 177.584 -0.001 0.000 1.233 44 A CA 2.243 54.279 52.037 -0.001 0.000 0.655 44 A CB -0.924 18.076 19.000 -0.001 0.000 0.839 44 A HN 0.475 nan 8.150 nan 0.000 0.454 45 Q N -0.883 118.917 119.800 -0.001 0.000 2.103 45 Q HA -0.290 4.050 4.340 0.000 0.000 0.213 45 Q C 2.123 178.122 176.000 -0.001 0.000 1.008 45 Q CA 2.012 57.815 55.803 -0.001 0.000 0.879 45 Q CB -0.393 28.344 28.738 -0.001 0.000 0.946 45 Q HN 0.747 nan 8.270 nan 0.000 0.413 46 E N -1.103 119.096 120.200 -0.001 0.000 2.021 46 E HA -0.158 4.192 4.350 0.000 0.000 0.200 46 E C 1.302 177.901 176.600 -0.001 0.000 1.015 46 E CA 1.448 57.847 56.400 -0.001 0.000 0.824 46 E CB -0.236 29.464 29.700 -0.001 0.000 0.762 46 E HN 0.562 nan 8.360 nan 0.000 0.454 47 G N 1.247 110.047 108.800 -0.001 0.000 2.245 47 G HA2 -0.134 3.826 3.960 0.000 0.000 0.130 47 G HA3 -0.134 3.826 3.960 0.000 0.000 0.130 47 G C 0.269 175.169 174.900 -0.001 0.000 1.040 47 G CA 0.043 45.142 45.100 -0.001 0.000 0.713 47 G HN -0.027 nan 8.290 nan 0.000 0.488 48 K N 0.477 120.876 120.400 -0.001 0.000 2.687 48 K HA 0.340 4.660 4.320 0.000 0.000 0.197 48 K C 2.032 178.631 176.600 -0.001 0.000 1.018 48 K CA 1.281 57.567 56.287 -0.001 0.000 1.035 48 K CB -0.909 31.591 32.500 -0.001 0.000 0.834 48 K HN 1.706 nan 8.250 nan 0.000 0.496 49 A N 1.066 123.886 122.820 -0.001 0.000 5.251 49 A HA -0.447 3.873 4.320 0.000 0.000 0.334 49 A C 1.567 179.150 177.584 -0.001 0.000 1.764 49 A CA 2.087 54.123 52.037 -0.001 0.000 0.708 49 A CB -1.367 17.632 19.000 -0.001 0.000 1.420 49 A HN 0.499 nan 8.150 nan 0.000 0.394 50 E N 0.071 120.270 120.200 -0.001 0.000 1.983 50 E HA -0.287 4.063 4.350 0.000 0.000 0.208 50 E C 1.999 178.598 176.600 -0.002 0.000 1.006 50 E CA 1.762 58.162 56.400 -0.001 0.000 0.872 50 E CB -0.438 29.261 29.700 -0.001 0.000 0.806 50 E HN 0.791 nan 8.360 nan 0.000 0.510 51 E N 0.379 120.578 120.200 -0.002 0.000 2.277 51 E HA -0.357 3.993 4.350 0.000 0.000 0.216 51 E C 1.916 178.515 176.600 -0.002 0.000 1.068 51 E CA 1.679 58.078 56.400 -0.002 0.000 0.866 51 E CB -0.651 29.048 29.700 -0.002 0.000 0.749 51 E HN 0.363 nan 8.360 nan 0.000 0.465 52 A N 1.545 124.364 122.820 -0.002 0.000 1.917 52 A HA -0.187 4.133 4.320 0.000 0.000 0.219 52 A C 2.330 179.913 177.584 -0.002 0.000 1.182 52 A CA 1.851 53.887 52.037 -0.002 0.000 0.633 52 A CB -0.431 18.568 19.000 -0.002 0.000 0.819 52 A HN 0.309 nan 8.150 nan 0.000 0.448 53 L N -0.942 120.279 121.223 -0.002 0.000 2.049 53 L HA -0.077 4.263 4.340 0.000 0.000 0.203 53 L C 2.358 179.226 176.870 -0.003 0.000 1.074 53 L CA 1.991 56.829 54.840 -0.002 0.000 0.749 53 L CB -1.545 40.513 42.059 -0.002 0.000 0.907 53 L HN 0.460 nan 8.230 nan 0.000 0.439 54 K N 0.316 120.714 120.400 -0.003 0.000 2.117 54 K HA -0.257 4.063 4.320 0.000 0.000 0.215 54 K C 2.021 178.619 176.600 -0.003 0.000 1.053 54 K CA 1.884 58.169 56.287 -0.003 0.000 0.935 54 K CB -0.144 32.355 32.500 -0.002 0.000 0.719 54 K HN 0.207 nan 8.250 nan 0.000 0.460 55 I N 0.441 121.009 120.570 -0.003 0.000 2.072 55 I HA -0.342 3.828 4.170 0.000 0.000 0.235 55 I C 2.629 178.743 176.117 -0.004 0.000 1.058 55 I CA 1.451 62.749 61.300 -0.004 0.000 1.320 55 I CB -0.460 37.538 38.000 -0.003 0.000 1.047 55 I HN 0.381 nan 8.210 nan 0.000 0.397 56 M N 0.898 120.495 119.600 -0.004 0.000 2.177 56 M HA -0.365 4.115 4.480 0.000 0.000 0.248 56 M C 2.396 178.693 176.300 -0.005 0.000 1.091 56 M CA 2.110 57.407 55.300 -0.004 0.000 1.065 56 M CB -0.263 32.335 32.600 -0.004 0.000 1.345 56 M HN 0.177 nan 8.290 nan 0.000 0.397 57 R N 0.152 120.649 120.500 -0.005 0.000 2.078 57 R HA -0.101 4.239 4.340 0.000 0.000 0.224 57 R C 2.160 178.456 176.300 -0.007 0.000 1.149 57 R CA 2.042 58.139 56.100 -0.006 0.000 0.916 57 R CB -0.558 29.739 30.300 -0.005 0.000 0.821 57 R HN 0.402 nan 8.270 nan 0.000 0.434 58 K N 0.554 120.950 120.400 -0.006 0.000 2.189 58 K HA -0.253 4.067 4.320 0.000 0.000 0.207 58 K C 2.064 178.658 176.600 -0.009 0.000 1.046 58 K CA 1.590 57.873 56.287 -0.007 0.000 0.928 58 K CB -0.309 32.188 32.500 -0.006 0.000 0.720 58 K HN 0.245 nan 8.250 nan 0.000 0.458 59 A N 1.680 124.495 122.820 -0.008 0.000 1.822 59 A HA -0.253 4.067 4.320 0.000 0.000 0.214 59 A C 2.088 179.665 177.584 -0.011 0.000 1.245 59 A CA 1.599 53.631 52.037 -0.009 0.000 0.608 59 A CB -0.909 18.087 19.000 -0.007 0.000 0.896 59 A HN 0.446 nan 8.150 nan 0.000 0.457 60 E N -0.048 120.146 120.200 -0.010 0.000 2.196 60 E HA -0.337 4.013 4.350 0.000 0.000 0.222 60 E C 2.076 178.667 176.600 -0.014 0.000 1.072 60 E CA 2.406 58.800 56.400 -0.011 0.000 0.902 60 E CB -0.417 29.277 29.700 -0.008 0.000 0.780 60 E HN 0.545 nan 8.360 nan 0.000 0.467 61 S N 0.197 115.889 115.700 -0.013 0.000 2.462 61 S HA -0.245 4.225 4.470 0.000 0.000 0.219 61 S C 2.069 176.657 174.600 -0.021 0.000 1.048 61 S CA 1.637 59.828 58.200 -0.016 0.000 1.119 61 S CB -0.887 62.306 63.200 -0.013 0.000 1.100 61 S HN 0.488 nan 8.310 nan 0.000 0.411 62 L N 1.029 122.241 121.223 -0.019 0.000 2.064 62 L HA -0.280 4.060 4.340 0.000 0.000 0.234 62 L C 2.384 179.236 176.870 -0.030 0.000 1.103 62 L CA 2.520 57.347 54.840 -0.022 0.000 0.824 62 L CB -0.694 41.355 42.059 -0.017 0.000 0.919 62 L HN 0.584 nan 8.230 nan 0.000 0.447 63 I N -0.609 119.946 120.570 -0.026 0.000 2.074 63 I HA -0.442 3.728 4.170 0.000 0.000 0.238 63 I C 2.383 178.474 176.117 -0.044 0.000 1.037 63 I CA 2.126 63.408 61.300 -0.029 0.000 1.301 63 I CB -0.752 37.235 38.000 -0.021 0.000 1.016 63 I HN 0.482 nan 8.210 nan 0.000 0.400 64 D N 0.920 121.297 120.400 -0.039 0.000 2.104 64 D HA -0.197 4.443 4.640 0.000 0.000 0.194 64 D C 2.175 178.432 176.300 -0.071 0.000 0.994 64 D CA 1.501 55.472 54.000 -0.049 0.000 0.830 64 D CB -0.029 40.752 40.800 -0.032 0.000 0.959 64 D HN 0.269 nan 8.370 nan 0.000 0.452 65 K N 0.299 120.665 120.400 -0.056 0.000 2.059 65 K HA -0.205 4.115 4.320 0.000 0.000 0.212 65 K C 2.188 178.733 176.600 -0.091 0.000 1.050 65 K CA 1.372 57.623 56.287 -0.061 0.000 0.927 65 K CB -0.211 32.265 32.500 -0.040 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.447 66 A N 1.449 124.219 122.820 -0.084 0.000 1.869 66 A HA -0.251 4.069 4.320 0.000 0.000 0.218 66 A C 2.360 179.828 177.584 -0.193 0.000 1.203 66 A CA 2.379 54.357 52.037 -0.098 0.000 0.638 66 A CB -1.068 17.892 19.000 -0.066 0.000 0.831 66 A HN 0.422 nan 8.150 nan 0.000 0.450 67 A N -0.862 121.830 122.820 -0.212 0.000 2.093 67 A HA -0.239 4.081 4.320 0.000 0.000 0.222 67 A C 1.978 179.105 177.584 -0.762 0.000 1.162 67 A CA 2.536 54.352 52.037 -0.369 0.000 0.655 67 A CB -0.459 18.434 19.000 -0.179 0.000 0.805 67 A HN 0.490 nan 8.150 nan 0.000 0.461 68 K N -0.498 119.649 120.400 -0.420 0.000 2.147 68 K HA -0.005 4.315 4.320 0.000 0.000 0.205 68 K C 0.875 177.299 176.600 -0.292 0.000 1.049 68 K CA 1.170 57.283 56.287 -0.290 0.000 0.936 68 K CB -0.310 32.122 32.500 -0.113 0.000 0.722 68 K HN 0.427 nan 8.250 nan 0.000 0.446 69 G N -1.256 107.367 108.800 -0.294 0.000 2.643 69 G HA2 0.437 4.397 3.960 0.000 0.000 0.305 69 G HA3 0.437 4.397 3.960 0.000 0.000 0.305 69 G C -0.011 174.953 174.900 0.107 0.000 1.387 69 G CA -0.176 44.951 45.100 0.046 0.000 0.982 69 G HN 0.136 nan 8.290 nan 0.000 0.501 70 S N 1.060 117.013 115.700 0.422 0.000 3.510 70 S HA -0.399 4.071 4.470 0.000 0.000 0.538 70 S C 2.702 177.436 174.600 0.225 0.000 0.917 70 S CA 4.283 62.689 58.200 0.343 0.000 3.392 70 S CB -1.545 61.731 63.200 0.126 0.000 2.355 70 S HN 2.472 nan 8.310 nan 0.000 0.519 71 T N 0.849 115.458 114.554 0.093 0.000 12.137 71 T HA -0.354 3.996 4.350 0.000 0.000 0.392 71 T C 1.169 175.899 174.700 0.051 0.000 1.476 71 T CA 2.682 64.807 62.100 0.043 0.000 2.238 71 T CB -1.473 67.397 68.868 0.003 0.000 2.663 71 T HN 0.460 nan 8.240 nan 0.000 0.680 72 L N -0.261 120.975 121.223 0.023 0.000 2.296 72 L HA 0.267 4.607 4.340 0.000 0.000 0.193 72 L C 1.986 178.918 176.870 0.105 0.000 1.123 72 L CA 0.899 55.758 54.840 0.032 0.000 0.805 72 L CB -1.238 40.816 42.059 -0.010 0.000 1.004 72 L HN 0.696 nan 8.230 nan 0.000 0.478 73 H N 0.483 119.552 119.070 -0.002 0.000 1.452 73 H HA -0.208 4.348 4.556 0.000 0.000 0.090 73 H C 0.349 175.676 175.328 -0.002 0.000 2.327 73 H CA 1.140 57.187 56.048 -0.002 0.000 1.901 73 H CB -0.368 29.393 29.762 -0.002 0.000 2.257 73 H HN 0.131 nan 8.280 nan 0.000 0.961 74 K N -1.305 119.211 120.400 0.193 0.000 2.284 74 K HA -0.277 4.043 4.320 0.000 0.000 0.253 74 K C 1.186 177.820 176.600 0.057 0.000 1.569 74 K CA 1.649 57.990 56.287 0.089 0.000 0.772 74 K CB -1.183 31.354 32.500 0.062 0.000 0.801 74 K HN 0.688 nan 8.250 nan 0.000 0.913 75 N N 0.838 119.560 118.700 0.036 0.000 2.381 75 N HA -0.012 4.728 4.740 0.000 0.000 0.182 75 N C 1.647 177.169 175.510 0.020 0.000 1.025 75 N CA 1.365 54.429 53.050 0.023 0.000 0.888 75 N CB -0.274 38.223 38.487 0.016 0.000 0.965 75 N HN 0.570 nan 8.380 nan 0.000 0.438 76 A N 1.205 124.041 122.820 0.027 0.000 1.929 76 A HA -0.269 4.051 4.320 0.000 0.000 0.221 76 A C 2.288 179.878 177.584 0.011 0.000 1.211 76 A CA 2.298 54.348 52.037 0.021 0.000 0.657 76 A CB -1.318 17.701 19.000 0.031 0.000 0.827 76 A HN 0.366 nan 8.150 nan 0.000 0.462 77 A N -0.554 122.272 122.820 0.010 0.000 1.827 77 A HA 0.094 4.414 4.320 0.000 0.000 0.215 77 A C 2.628 180.211 177.584 -0.001 0.000 1.212 77 A CA 3.006 55.040 52.037 -0.005 0.000 0.624 77 A CB -1.592 17.402 19.000 -0.010 0.000 0.853 77 A HN 1.583 nan 8.150 nan 0.000 0.450 78 A N -0.582 122.240 122.820 0.003 0.000 1.900 78 A HA -0.358 3.962 4.320 0.000 0.000 0.225 78 A C 2.236 179.822 177.584 0.002 0.000 1.414 78 A CA 2.770 54.809 52.037 0.003 0.000 0.702 78 A CB -0.998 18.006 19.000 0.007 0.000 0.845 78 A HN 0.616 nan 8.150 nan 0.000 0.478 79 R N -1.218 119.284 120.500 0.004 0.000 2.369 79 R HA -0.246 4.094 4.340 0.000 0.000 0.208 79 R C 2.390 178.691 176.300 0.001 0.000 1.030 79 R CA 2.076 58.178 56.100 0.003 0.000 0.812 79 R CB -0.482 29.821 30.300 0.005 0.000 0.765 79 R HN 0.580 nan 8.270 nan 0.000 0.441 80 R N 0.578 121.078 120.500 0.000 0.000 2.261 80 R HA -0.281 4.059 4.340 0.000 0.000 0.252 80 R C 2.204 178.502 176.300 -0.003 0.000 1.116 80 R CA 2.446 58.545 56.100 -0.002 0.000 0.942 80 R CB -0.913 29.384 30.300 -0.005 0.000 0.932 80 R HN 0.474 nan 8.270 nan 0.000 0.441 81 K N 0.437 120.835 120.400 -0.004 0.000 1.963 81 K HA -0.130 4.190 4.320 0.000 0.000 0.216 81 K C 2.355 178.954 176.600 -0.003 0.000 1.045 81 K CA 1.863 58.147 56.287 -0.005 0.000 0.954 81 K CB -0.451 32.045 32.500 -0.006 0.000 0.732 81 K HN 0.339 nan 8.250 nan 0.000 0.442 82 S N 1.461 117.160 115.700 -0.002 0.000 2.393 82 S HA -0.311 4.159 4.470 0.000 0.000 0.234 82 S C 2.111 176.711 174.600 -0.001 0.000 1.064 82 S CA 1.720 59.919 58.200 -0.001 0.000 1.088 82 S CB -0.578 62.622 63.200 0.000 0.000 0.939 82 S HN 0.248 nan 8.310 nan 0.000 0.448 83 R N 0.468 120.967 120.500 -0.000 0.000 2.088 83 R HA -0.014 4.326 4.340 0.000 0.000 0.232 83 R C 2.572 178.872 176.300 -0.001 0.000 1.136 83 R CA 1.590 57.689 56.100 -0.000 0.000 0.926 83 R CB -0.792 29.508 30.300 -0.000 0.000 0.837 83 R HN 0.433 nan 8.270 nan 0.000 0.429 84 L N 1.035 122.257 121.223 -0.002 0.000 2.034 84 L HA -0.301 4.039 4.340 0.000 0.000 0.217 84 L C 2.111 178.979 176.870 -0.002 0.000 1.077 84 L CA 1.987 56.826 54.840 -0.002 0.000 0.769 84 L CB -0.729 41.328 42.059 -0.003 0.000 0.890 84 L HN 0.351 nan 8.230 nan 0.000 0.435 85 M N -0.343 119.255 119.600 -0.002 0.000 2.110 85 M HA -0.267 4.213 4.480 0.000 0.000 0.257 85 M C 2.280 178.579 176.300 -0.001 0.000 1.071 85 M CA 1.928 57.227 55.300 -0.002 0.000 1.096 85 M CB -1.228 31.371 32.600 -0.002 0.000 1.300 85 M HN 0.339 nan 8.290 nan 0.000 0.411 86 R N 0.426 120.925 120.500 -0.001 0.000 2.151 86 R HA -0.144 4.196 4.340 0.000 0.000 0.220 86 R C 2.129 178.428 176.300 -0.001 0.000 1.120 86 R CA 1.714 57.814 56.100 -0.001 0.000 0.882 86 R CB -0.690 29.609 30.300 -0.000 0.000 0.806 86 R HN 0.299 nan 8.270 nan 0.000 0.440 87 K N 0.091 120.490 120.400 -0.001 0.000 2.250 87 K HA -0.316 4.004 4.320 0.000 0.000 0.217 87 K C 2.076 178.675 176.600 -0.001 0.000 1.010 87 K CA 2.538 58.825 56.287 -0.001 0.000 0.937 87 K CB -0.869 31.630 32.500 -0.001 0.000 0.892 87 K HN 0.059 nan 8.250 nan 0.000 0.481 88 V N 0.463 120.376 119.914 -0.001 0.000 2.229 88 V HA -0.250 3.870 4.120 0.000 0.000 0.243 88 V C 2.474 178.568 176.094 -0.001 0.000 1.042 88 V CA 2.009 64.308 62.300 -0.001 0.000 1.000 88 V CB -0.553 31.269 31.823 -0.002 0.000 0.637 88 V HN 0.350 nan 8.190 nan 0.000 0.446 89 R N 0.245 120.744 120.500 -0.001 0.000 2.113 89 R HA -0.242 4.098 4.340 0.000 0.000 0.231 89 R C 2.357 178.656 176.300 -0.001 0.000 1.129 89 R CA 2.345 58.444 56.100 -0.001 0.000 0.915 89 R CB -0.492 29.808 30.300 -0.001 0.000 0.837 89 R HN 0.638 nan 8.270 nan 0.000 0.430 90 Q N 0.108 119.908 119.800 -0.001 0.000 2.522 90 Q HA -0.173 4.167 4.340 0.000 0.000 0.216 90 Q C 1.807 177.807 176.000 -0.000 0.000 0.986 90 Q CA 0.859 56.662 55.803 -0.000 0.000 0.901 90 Q CB -0.098 28.640 28.738 -0.000 0.000 0.954 90 Q HN 0.401 nan 8.270 nan 0.000 0.502 91 L N -0.359 120.863 121.223 -0.001 0.000 2.556 91 L HA 0.091 4.431 4.340 0.000 0.000 0.226 91 L C 0.929 177.799 176.870 -0.001 0.000 1.089 91 L CA 0.097 54.936 54.840 -0.001 0.000 0.864 91 L CB 0.521 42.580 42.059 -0.001 0.000 1.067 91 L HN 0.181 nan 8.230 nan 0.000 0.477 92 L N 0.947 122.170 121.223 -0.001 0.000 2.855 92 L HA 0.091 4.431 4.340 0.000 0.000 0.245 92 L C -0.126 176.744 176.870 -0.001 0.000 1.276 92 L CA -0.016 54.824 54.840 -0.001 0.000 1.118 92 L CB -0.501 41.558 42.059 -0.001 0.000 1.444 92 L HN 0.128 nan 8.230 nan 0.000 0.440 93 E N 1.927 122.127 120.200 -0.000 0.000 1.986 93 E HA 0.458 4.808 4.350 0.000 0.000 0.264 93 E C 0.343 176.942 176.600 -0.000 0.000 1.023 93 E CA -0.100 56.299 56.400 -0.000 0.000 0.834 93 E CB 1.503 31.203 29.700 -0.000 0.000 1.111 93 E HN 0.247 nan 8.360 nan 0.000 0.417 94 A N 1.653 124.473 122.820 -0.000 0.000 2.716 94 A HA 0.468 4.788 4.320 0.000 0.000 0.206 94 A C 0.608 178.192 177.584 -0.000 0.000 1.811 94 A CA -0.054 51.983 52.037 -0.000 0.000 1.537 94 A CB -0.603 18.397 19.000 -0.000 0.000 0.975 94 A HN 0.699 nan 8.150 nan 0.000 0.698 95 A N -1.068 121.752 122.820 -0.000 0.000 2.822 95 A HA -0.038 4.282 4.320 0.000 0.000 0.287 95 A C 2.072 179.656 177.584 -0.000 0.000 1.479 95 A CA 1.934 53.971 52.037 -0.000 0.000 0.779 95 A CB -1.767 17.233 19.000 -0.000 0.000 1.022 95 A HN 2.222 nan 8.150 nan 0.000 0.532 96 G N -0.469 108.331 108.800 -0.000 0.000 2.424 96 G HA2 0.454 4.414 3.960 0.000 0.000 0.214 96 G HA3 0.454 4.414 3.960 0.000 0.000 0.214 96 G C 1.184 176.083 174.900 -0.001 0.000 1.202 96 G CA 1.754 46.853 45.100 -0.001 0.000 0.793 96 G HN 2.641 nan 8.290 nan 0.000 0.534 97 A N -0.275 122.545 122.820 -0.001 0.000 1.822 97 A HA 0.035 4.355 4.320 0.000 0.000 0.430 97 A C -2.019 175.565 177.584 -0.001 0.000 0.670 97 A CA 0.346 52.383 52.037 -0.001 0.000 0.445 97 A CB -1.381 17.619 19.000 -0.001 0.000 2.517 97 A HN 0.458 nan 8.150 nan 0.000 0.345 98 P HA 0.279 nan 4.420 nan 0.000 0.263 98 P C 0.786 178.085 177.300 -0.001 0.000 1.601 98 P CA -0.128 62.971 63.100 -0.001 0.000 1.161 98 P CB 0.283 31.982 31.700 -0.001 0.000 1.730 99 L N 2.910 124.133 121.223 -0.001 0.000 2.261 99 L HA -0.120 4.220 4.340 0.000 0.000 0.216 99 L C 2.166 179.036 176.870 -0.001 0.000 1.114 99 L CA 1.792 56.632 54.840 -0.001 0.000 0.777 99 L CB -0.647 41.411 42.059 -0.001 0.000 0.910 99 L HN 0.367 nan 8.230 nan 0.000 0.440 100 I N -1.905 118.665 120.570 -0.001 0.000 3.570 100 I HA 0.243 4.413 4.170 0.000 0.000 0.270 100 I C 1.358 177.474 176.117 -0.001 0.000 1.162 100 I CA 0.607 61.906 61.300 -0.001 0.000 1.413 100 I CB 0.091 38.091 38.000 -0.001 0.000 1.437 100 I HN 0.184 nan 8.210 nan 0.000 0.457 101 G N 1.713 110.512 108.800 -0.001 0.000 2.424 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.290 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.290 101 G C 0.859 175.758 174.900 -0.002 0.000 0.912 101 G CA 0.625 45.724 45.100 -0.001 0.000 1.142 101 G HN 0.655 nan 8.290 nan 0.000 0.501 102 G N 0.634 109.433 108.800 -0.002 0.000 2.414 102 G HA2 0.135 4.095 3.960 0.000 0.000 0.215 102 G HA3 0.135 4.095 3.960 0.000 0.000 0.215 102 G C 1.633 176.531 174.900 -0.002 0.000 1.188 102 G CA 0.860 45.959 45.100 -0.002 0.000 0.783 102 G HN 1.376 nan 8.290 nan 0.000 0.537 103 G N -0.027 108.771 108.800 -0.002 0.000 3.229 103 G HA2 0.394 4.354 3.960 0.000 0.000 0.214 103 G HA3 0.394 4.354 3.960 0.000 0.000 0.214 103 G C -0.045 174.854 174.900 -0.002 0.000 1.256 103 G CA 0.092 45.191 45.100 -0.003 0.000 1.042 103 G HN 0.367 nan 8.290 nan 0.000 0.497 104 L N -1.810 119.412 121.223 -0.002 0.000 2.838 104 L HA 0.377 4.717 4.340 0.000 0.000 0.266 104 L C -0.378 176.491 176.870 -0.001 0.000 1.040 104 L CA -0.891 53.948 54.840 -0.001 0.000 0.906 104 L CB 1.973 44.031 42.059 -0.001 0.000 1.501 104 L HN -0.070 nan 8.230 nan 0.000 0.407 105 S N -0.646 115.053 115.700 -0.001 0.000 2.617 105 S HA 0.597 5.067 4.470 0.000 0.000 0.237 105 S C 0.058 174.658 174.600 -0.001 0.000 1.142 105 S CA -0.286 57.914 58.200 -0.001 0.000 1.167 105 S CB 0.934 64.133 63.200 -0.001 0.000 1.068 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 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 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486