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 3pyu_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 9 N N 4.456 123.154 118.700 -0.003 0.000 2.744 9 N HA 0.058 4.798 4.740 0.000 0.000 0.290 9 N C -0.220 175.290 175.510 -0.000 0.000 1.206 9 N CA 0.065 53.114 53.050 -0.002 0.000 1.119 9 N CB 0.102 38.589 38.487 0.000 0.000 1.449 9 N HN 0.112 nan 8.380 nan 0.000 0.514 10 L N 0.859 122.081 121.223 -0.002 0.000 2.600 10 L HA 0.106 4.446 4.340 0.000 0.000 0.278 10 L C 0.079 176.951 176.870 0.004 0.000 1.139 10 L CA 0.217 55.057 54.840 0.000 0.000 0.933 10 L CB -0.573 41.485 42.059 -0.002 0.000 1.266 10 L HN 0.360 nan 8.230 nan 0.000 0.471 11 S N 4.802 120.506 115.700 0.007 0.000 3.397 11 S HA 0.078 4.548 4.470 0.000 0.000 0.242 11 S C 1.608 176.218 174.600 0.017 0.000 1.173 11 S CA 0.465 58.673 58.200 0.012 0.000 1.225 11 S CB -0.491 62.715 63.200 0.011 0.000 1.188 11 S HN 0.858 nan 8.310 nan 0.000 0.459 12 A N 0.576 123.406 122.820 0.017 0.000 2.169 12 A HA 0.123 4.443 4.320 0.000 0.000 0.212 12 A C 1.719 179.331 177.584 0.046 0.000 1.153 12 A CA 0.365 52.418 52.037 0.025 0.000 0.756 12 A CB -0.250 18.760 19.000 0.017 0.000 0.813 12 A HN 0.517 nan 8.150 nan 0.000 0.471 13 L N 0.501 121.750 121.223 0.044 0.000 2.013 13 L HA -0.246 4.094 4.340 0.000 0.000 0.212 13 L C 2.360 179.283 176.870 0.089 0.000 1.073 13 L CA 2.382 57.268 54.840 0.076 0.000 0.753 13 L CB -0.890 41.199 42.059 0.051 0.000 0.890 13 L HN 0.500 nan 8.230 nan 0.000 0.432 14 K N -0.581 119.850 120.400 0.051 0.000 2.089 14 K HA -0.255 4.065 4.320 0.000 0.000 0.210 14 K C 2.415 179.038 176.600 0.038 0.000 1.048 14 K CA 1.407 57.716 56.287 0.037 0.000 0.926 14 K CB -0.032 32.482 32.500 0.023 0.000 0.714 14 K HN 0.100 nan 8.250 nan 0.000 0.448 15 R N 0.060 120.589 120.500 0.049 0.000 2.096 15 R HA -0.133 4.207 4.340 0.000 0.000 0.235 15 R C 2.324 178.662 176.300 0.064 0.000 1.127 15 R CA 1.450 57.579 56.100 0.047 0.000 0.968 15 R CB -0.910 29.419 30.300 0.048 0.000 0.861 15 R HN 0.564 nan 8.270 nan 0.000 0.440 16 H N 0.819 119.889 119.070 0.002 0.000 2.284 16 H HA -0.002 4.554 4.556 0.000 0.000 0.304 16 H C 1.865 177.195 175.328 0.002 0.000 1.069 16 H CA 1.477 57.527 56.048 0.002 0.000 1.327 16 H CB 0.251 30.014 29.762 0.001 0.000 1.387 16 H HN 0.057 nan 8.280 nan 0.000 0.498 17 R N 0.447 120.921 120.500 -0.044 0.000 2.119 17 R HA -0.202 4.138 4.340 0.000 0.000 0.246 17 R C 2.628 178.863 176.300 -0.109 0.000 1.146 17 R CA 1.811 57.856 56.100 -0.090 0.000 0.962 17 R CB -0.322 29.980 30.300 0.002 0.000 0.863 17 R HN 0.580 nan 8.270 nan 0.000 0.442 18 Q N 0.252 120.013 119.800 -0.065 0.000 2.045 18 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 18 Q C 2.416 178.368 176.000 -0.079 0.000 0.991 18 Q CA 2.282 58.055 55.803 -0.051 0.000 0.851 18 Q CB -0.166 28.558 28.738 -0.023 0.000 0.911 18 Q HN 0.468 nan 8.270 nan 0.000 0.418 19 S N 0.700 116.333 115.700 -0.112 0.000 2.370 19 S HA -0.166 4.304 4.470 0.000 0.000 0.226 19 S C 2.011 176.530 174.600 -0.135 0.000 1.033 19 S CA 0.949 59.083 58.200 -0.110 0.000 1.011 19 S CB -0.713 62.423 63.200 -0.108 0.000 0.852 19 S HN 0.270 nan 8.310 nan 0.000 0.457 20 L N 1.260 122.352 121.223 -0.220 0.000 1.956 20 L HA -0.172 4.168 4.340 0.000 0.000 0.216 20 L C 2.955 179.770 176.870 -0.090 0.000 1.073 20 L CA 1.970 56.708 54.840 -0.169 0.000 0.762 20 L CB -0.637 41.305 42.059 -0.196 0.000 0.889 20 L HN 0.303 nan 8.230 nan 0.000 0.433 21 K N -0.457 119.896 120.400 -0.077 0.000 2.127 21 K HA -0.261 4.059 4.320 0.000 0.000 0.208 21 K C 2.280 178.859 176.600 -0.036 0.000 1.047 21 K CA 1.607 57.867 56.287 -0.046 0.000 0.927 21 K CB -0.144 32.333 32.500 -0.037 0.000 0.716 21 K HN 0.100 nan 8.250 nan 0.000 0.450 22 R N 0.819 121.295 120.500 -0.040 0.000 2.075 22 R HA -0.110 4.230 4.340 0.000 0.000 0.230 22 R C 2.261 178.547 176.300 -0.024 0.000 1.140 22 R CA 1.685 57.769 56.100 -0.027 0.000 0.928 22 R CB -0.294 29.990 30.300 -0.026 0.000 0.834 22 R HN 0.108 nan 8.270 nan 0.000 0.429 23 R N 0.232 120.713 120.500 -0.032 0.000 2.168 23 R HA -0.241 4.099 4.340 0.000 0.000 0.242 23 R C 1.915 178.204 176.300 -0.017 0.000 1.123 23 R CA 2.280 58.366 56.100 -0.024 0.000 0.928 23 R CB -0.653 29.627 30.300 -0.033 0.000 0.873 23 R HN 0.174 nan 8.270 nan 0.000 0.434 24 L N 0.746 121.956 121.223 -0.021 0.000 1.956 24 L HA -0.240 4.100 4.340 0.000 0.000 0.216 24 L C 2.733 179.596 176.870 -0.012 0.000 1.073 24 L CA 2.151 56.982 54.840 -0.015 0.000 0.762 24 L CB -1.583 40.466 42.059 -0.016 0.000 0.889 24 L HN 0.428 nan 8.230 nan 0.000 0.433 25 R N 0.517 121.009 120.500 -0.013 0.000 2.140 25 R HA -0.227 4.113 4.340 0.000 0.000 0.250 25 R C 1.892 178.187 176.300 -0.008 0.000 1.150 25 R CA 2.254 58.347 56.100 -0.010 0.000 0.966 25 R CB -0.156 30.139 30.300 -0.010 0.000 0.869 25 R HN 0.761 nan 8.270 nan 0.000 0.445 26 N N -0.935 117.762 118.700 -0.006 0.000 2.388 26 N HA -0.070 4.670 4.740 0.000 0.000 0.176 26 N C 1.617 177.125 175.510 -0.004 0.000 1.062 26 N CA -0.057 52.991 53.050 -0.004 0.000 0.895 26 N CB -0.072 38.416 38.487 0.001 0.000 1.018 26 N HN 0.094 nan 8.380 nan 0.000 0.456 27 K N 1.659 122.056 120.400 -0.005 0.000 2.044 27 K HA -0.172 4.148 4.320 0.000 0.000 0.210 27 K C 2.167 178.764 176.600 -0.005 0.000 1.049 27 K CA 1.641 57.925 56.287 -0.004 0.000 0.927 27 K CB -0.236 32.261 32.500 -0.005 0.000 0.713 27 K HN 0.220 nan 8.250 nan 0.000 0.443 28 A N 1.825 124.642 122.820 -0.006 0.000 1.851 28 A HA -0.203 4.117 4.320 0.000 0.000 0.216 28 A C 2.020 179.600 177.584 -0.007 0.000 1.195 28 A CA 1.901 53.934 52.037 -0.006 0.000 0.622 28 A CB -0.562 18.434 19.000 -0.007 0.000 0.831 28 A HN 0.291 nan 8.150 nan 0.000 0.444 29 K N -0.657 119.738 120.400 -0.008 0.000 2.113 29 K HA -0.180 4.140 4.320 0.000 0.000 0.208 29 K C 2.071 178.665 176.600 -0.010 0.000 1.047 29 K CA 1.432 57.713 56.287 -0.011 0.000 0.928 29 K CB -0.217 32.275 32.500 -0.013 0.000 0.716 29 K HN 0.216 nan 8.250 nan 0.000 0.446 30 K N 1.154 121.549 120.400 -0.008 0.000 2.025 30 K HA -0.070 4.250 4.320 0.000 0.000 0.207 30 K C 2.203 178.799 176.600 -0.006 0.000 1.049 30 K CA 1.736 58.019 56.287 -0.006 0.000 0.933 30 K CB -0.503 31.995 32.500 -0.003 0.000 0.714 30 K HN 0.208 nan 8.250 nan 0.000 0.438 31 S N 0.289 115.986 115.700 -0.005 0.000 2.399 31 S HA -0.099 4.372 4.470 0.000 0.000 0.231 31 S C 2.202 176.799 174.600 -0.005 0.000 1.022 31 S CA 1.207 59.405 58.200 -0.004 0.000 0.983 31 S CB -0.375 62.823 63.200 -0.003 0.000 0.803 31 S HN 0.274 nan 8.310 nan 0.000 0.480 32 A N 2.678 125.494 122.820 -0.006 0.000 1.908 32 A HA 0.010 4.330 4.320 0.000 0.000 0.218 32 A C 2.171 179.750 177.584 -0.007 0.000 1.181 32 A CA 1.573 53.606 52.037 -0.007 0.000 0.627 32 A CB -0.802 18.193 19.000 -0.008 0.000 0.818 32 A HN 0.485 nan 8.150 nan 0.000 0.445 33 I N 0.414 120.979 120.570 -0.008 0.000 2.053 33 I HA -0.335 3.835 4.170 0.000 0.000 0.236 33 I C 2.292 178.405 176.117 -0.006 0.000 1.038 33 I CA 2.201 63.495 61.300 -0.009 0.000 1.304 33 I CB -1.644 36.350 38.000 -0.009 0.000 1.023 33 I HN 0.390 nan 8.210 nan 0.000 0.395 34 K N 0.484 120.881 120.400 -0.005 0.000 2.001 34 K HA -0.218 4.102 4.320 0.000 0.000 0.214 34 K C 2.035 178.633 176.600 -0.003 0.000 1.050 34 K CA 2.593 58.878 56.287 -0.004 0.000 0.934 34 K CB -0.826 31.673 32.500 -0.003 0.000 0.718 34 K HN 0.608 nan 8.250 nan 0.000 0.443 35 T N 0.735 115.287 114.554 -0.004 0.000 2.746 35 T HA -0.098 4.252 4.350 0.000 0.000 0.267 35 T C 1.930 176.628 174.700 -0.004 0.000 1.039 35 T CA 0.843 62.941 62.100 -0.003 0.000 1.142 35 T CB -0.253 68.613 68.868 -0.003 0.000 0.866 35 T HN -0.062 nan 8.240 nan 0.000 0.444 36 L N 1.473 122.694 121.223 -0.004 0.000 2.046 36 L HA 0.015 4.355 4.340 0.000 0.000 0.208 36 L C 3.006 179.873 176.870 -0.004 0.000 1.077 36 L CA 1.452 56.289 54.840 -0.005 0.000 0.747 36 L CB -1.807 40.249 42.059 -0.006 0.000 0.896 36 L HN 0.347 nan 8.230 nan 0.000 0.432 37 S N -0.181 115.516 115.700 -0.005 0.000 2.370 37 S HA -0.209 4.261 4.470 0.000 0.000 0.226 37 S C 1.943 176.541 174.600 -0.003 0.000 1.033 37 S CA 1.414 59.611 58.200 -0.004 0.000 1.011 37 S CB -0.015 63.183 63.200 -0.004 0.000 0.852 37 S HN 0.438 nan 8.310 nan 0.000 0.457 38 K N 1.091 121.489 120.400 -0.003 0.000 1.984 38 K HA -0.015 4.305 4.320 0.000 0.000 0.209 38 K C 2.177 178.776 176.600 -0.002 0.000 1.046 38 K CA 0.983 57.269 56.287 -0.002 0.000 0.934 38 K CB -0.207 32.292 32.500 -0.002 0.000 0.717 38 K HN 0.125 nan 8.250 nan 0.000 0.438 39 K N 0.674 121.073 120.400 -0.002 0.000 2.362 39 K HA -0.178 4.142 4.320 0.000 0.000 0.202 39 K C 1.769 178.368 176.600 -0.002 0.000 1.045 39 K CA 0.978 57.264 56.287 -0.002 0.000 0.936 39 K CB -0.004 32.494 32.500 -0.003 0.000 0.747 39 K HN 0.215 nan 8.250 nan 0.000 0.467 40 A N 0.127 122.945 122.820 -0.003 0.000 1.832 40 A HA -0.070 4.250 4.320 0.000 0.000 0.214 40 A C 2.091 179.673 177.584 -0.002 0.000 1.242 40 A CA 1.156 53.192 52.037 -0.003 0.000 0.603 40 A CB -0.740 18.259 19.000 -0.003 0.000 0.902 40 A HN 0.082 nan 8.150 nan 0.000 0.455 41 V N 0.935 120.848 119.914 -0.002 0.000 2.370 41 V HA -0.357 3.763 4.120 0.000 0.000 0.252 41 V C 2.725 178.818 176.094 -0.002 0.000 1.068 41 V CA 2.657 64.956 62.300 -0.002 0.000 1.061 41 V CB -1.133 30.690 31.823 -0.002 0.000 0.656 41 V HN 0.786 nan 8.190 nan 0.000 0.455 42 Q N 0.943 120.742 119.800 -0.002 0.000 1.895 42 Q HA -0.224 4.116 4.340 0.000 0.000 0.217 42 Q C 2.005 178.004 176.000 -0.001 0.000 1.003 42 Q CA 2.350 58.152 55.803 -0.001 0.000 0.871 42 Q CB -0.824 27.913 28.738 -0.001 0.000 0.941 42 Q HN 0.568 nan 8.270 nan 0.000 0.421 43 L N 0.193 121.415 121.223 -0.002 0.000 2.189 43 L HA -0.207 4.133 4.340 0.000 0.000 0.214 43 L C 2.432 179.301 176.870 -0.001 0.000 1.097 43 L CA 0.876 55.715 54.840 -0.002 0.000 0.764 43 L CB -1.089 40.969 42.059 -0.002 0.000 0.900 43 L HN 0.439 nan 8.230 nan 0.000 0.436 44 A N -0.145 122.674 122.820 -0.002 0.000 1.841 44 A HA -0.268 4.052 4.320 0.000 0.000 0.216 44 A C 2.334 179.917 177.584 -0.001 0.000 1.199 44 A CA 1.807 53.843 52.037 -0.001 0.000 0.621 44 A CB -0.702 18.297 19.000 -0.002 0.000 0.835 44 A HN 0.391 nan 8.150 nan 0.000 0.445 45 Q N -0.125 119.674 119.800 -0.001 0.000 2.030 45 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 45 Q C 2.058 178.058 176.000 -0.001 0.000 0.986 45 Q CA 2.404 58.207 55.803 -0.001 0.000 0.843 45 Q CB -0.512 28.226 28.738 -0.001 0.000 0.904 45 Q HN 0.802 nan 8.270 nan 0.000 0.420 46 E N -1.370 118.829 120.200 -0.001 0.000 2.164 46 E HA -0.250 4.100 4.350 0.000 0.000 0.206 46 E C 1.044 177.644 176.600 -0.001 0.000 1.032 46 E CA 1.860 58.260 56.400 -0.001 0.000 0.832 46 E CB -0.122 29.577 29.700 -0.001 0.000 0.742 46 E HN 0.574 nan 8.360 nan 0.000 0.460 47 G N -0.086 108.713 108.800 -0.001 0.000 4.025 47 G HA2 -0.169 3.791 3.960 0.000 0.000 0.195 47 G HA3 -0.169 3.791 3.960 0.000 0.000 0.195 47 G C -0.655 174.245 174.900 -0.001 0.000 1.546 47 G CA -0.162 44.938 45.100 -0.001 0.000 1.007 47 G HN 0.130 nan 8.290 nan 0.000 0.388 48 K N 1.917 122.317 120.400 -0.001 0.000 2.441 48 K HA 0.315 4.636 4.320 0.000 0.000 0.273 48 K C 1.227 177.826 176.600 -0.001 0.000 1.090 48 K CA 0.410 56.696 56.287 -0.001 0.000 1.158 48 K CB 1.294 33.794 32.500 -0.001 0.000 0.847 48 K HN 0.479 nan 8.250 nan 0.000 0.483 49 A N 4.294 127.113 122.820 -0.001 0.000 1.909 49 A HA -0.106 4.214 4.320 0.000 0.000 0.209 49 A C 1.961 179.544 177.584 -0.002 0.000 1.247 49 A CA 0.520 52.557 52.037 -0.001 0.000 0.660 49 A CB -0.129 18.870 19.000 -0.001 0.000 0.910 49 A HN 0.865 nan 8.150 nan 0.000 0.465 50 E N 0.492 120.691 120.200 -0.002 0.000 2.153 50 E HA -0.227 4.124 4.350 0.000 0.000 0.194 50 E C 1.488 178.087 176.600 -0.002 0.000 0.988 50 E CA 1.431 57.830 56.400 -0.002 0.000 0.811 50 E CB -0.383 29.316 29.700 -0.002 0.000 0.746 50 E HN 0.714 nan 8.360 nan 0.000 0.466 51 E N 0.987 121.186 120.200 -0.002 0.000 2.076 51 E HA -0.089 4.261 4.350 0.000 0.000 0.190 51 E C 2.260 178.859 176.600 -0.002 0.000 0.979 51 E CA 0.738 57.137 56.400 -0.002 0.000 0.807 51 E CB -0.121 29.578 29.700 -0.002 0.000 0.761 51 E HN 0.400 nan 8.360 nan 0.000 0.454 52 A N 1.801 124.620 122.820 -0.002 0.000 1.873 52 A HA -0.204 4.116 4.320 0.000 0.000 0.218 52 A C 2.264 179.846 177.584 -0.003 0.000 1.193 52 A CA 1.335 53.371 52.037 -0.002 0.000 0.629 52 A CB -0.823 18.176 19.000 -0.002 0.000 0.826 52 A HN 0.119 nan 8.150 nan 0.000 0.447 53 L N -0.696 120.526 121.223 -0.002 0.000 2.027 53 L HA -0.193 4.147 4.340 0.000 0.000 0.206 53 L C 2.618 179.486 176.870 -0.003 0.000 1.074 53 L CA 1.895 56.733 54.840 -0.003 0.000 0.745 53 L CB -0.535 41.523 42.059 -0.003 0.000 0.898 53 L HN 0.512 nan 8.230 nan 0.000 0.433 54 K N 0.358 120.757 120.400 -0.003 0.000 2.173 54 K HA -0.250 4.070 4.320 0.000 0.000 0.207 54 K C 1.974 178.572 176.600 -0.004 0.000 1.046 54 K CA 1.682 57.967 56.287 -0.003 0.000 0.929 54 K CB -0.030 32.468 32.500 -0.003 0.000 0.720 54 K HN 0.108 nan 8.250 nan 0.000 0.453 55 I N 1.021 121.589 120.570 -0.003 0.000 2.400 55 I HA -0.105 4.065 4.170 0.000 0.000 0.248 55 I C 2.208 178.322 176.117 -0.004 0.000 1.109 55 I CA 0.879 62.176 61.300 -0.004 0.000 1.425 55 I CB -0.309 37.689 38.000 -0.003 0.000 1.094 55 I HN 0.278 nan 8.210 nan 0.000 0.425 56 M N -0.396 119.202 119.600 -0.004 0.000 2.337 56 M HA -0.276 4.204 4.480 0.000 0.000 0.261 56 M C 2.219 178.516 176.300 -0.005 0.000 1.067 56 M CA 1.443 56.740 55.300 -0.004 0.000 1.074 56 M CB -0.056 32.542 32.600 -0.004 0.000 1.395 56 M HN 0.089 nan 8.290 nan 0.000 0.431 57 R N 0.380 120.877 120.500 -0.005 0.000 2.065 57 R HA -0.113 4.227 4.340 0.000 0.000 0.224 57 R C 2.071 178.367 176.300 -0.007 0.000 1.161 57 R CA 1.829 57.926 56.100 -0.006 0.000 0.923 57 R CB -0.409 29.888 30.300 -0.005 0.000 0.822 57 R HN 0.195 nan 8.270 nan 0.000 0.437 58 K N -0.014 120.382 120.400 -0.007 0.000 2.362 58 K HA -0.136 4.184 4.320 0.000 0.000 0.202 58 K C 1.577 178.172 176.600 -0.009 0.000 1.045 58 K CA 1.088 57.370 56.287 -0.008 0.000 0.936 58 K CB -0.055 32.441 32.500 -0.007 0.000 0.747 58 K HN 0.292 nan 8.250 nan 0.000 0.467 59 A N 1.345 124.160 122.820 -0.008 0.000 1.824 59 A HA -0.244 4.076 4.320 0.000 0.000 0.215 59 A C 1.983 179.561 177.584 -0.011 0.000 1.209 59 A CA 1.752 53.784 52.037 -0.009 0.000 0.614 59 A CB -0.865 18.131 19.000 -0.007 0.000 0.852 59 A HN 0.518 nan 8.150 nan 0.000 0.447 60 E N -0.312 119.883 120.200 -0.010 0.000 2.086 60 E HA -0.270 4.080 4.350 0.000 0.000 0.205 60 E C 2.269 178.860 176.600 -0.014 0.000 1.027 60 E CA 1.806 58.199 56.400 -0.011 0.000 0.830 60 E CB -0.225 29.470 29.700 -0.009 0.000 0.751 60 E HN 0.587 nan 8.360 nan 0.000 0.456 61 S N 0.294 115.986 115.700 -0.013 0.000 2.392 61 S HA -0.237 4.233 4.470 0.000 0.000 0.225 61 S C 2.098 176.687 174.600 -0.019 0.000 1.041 61 S CA 1.784 59.975 58.200 -0.015 0.000 1.100 61 S CB -0.604 62.589 63.200 -0.012 0.000 1.029 61 S HN 0.402 nan 8.310 nan 0.000 0.424 62 L N 0.851 122.063 121.223 -0.017 0.000 2.189 62 L HA -0.100 4.240 4.340 0.000 0.000 0.214 62 L C 2.254 179.109 176.870 -0.025 0.000 1.097 62 L CA 1.200 56.029 54.840 -0.019 0.000 0.764 62 L CB -0.348 41.702 42.059 -0.015 0.000 0.900 62 L HN 0.484 nan 8.230 nan 0.000 0.436 63 I N -0.771 119.784 120.570 -0.025 0.000 2.094 63 I HA -0.317 3.853 4.170 0.000 0.000 0.234 63 I C 2.055 178.145 176.117 -0.045 0.000 1.063 63 I CA 1.679 62.961 61.300 -0.030 0.000 1.328 63 I CB -0.609 37.376 38.000 -0.024 0.000 1.058 63 I HN 0.278 nan 8.210 nan 0.000 0.400 64 D N 1.027 121.402 120.400 -0.041 0.000 2.190 64 D HA -0.193 4.447 4.640 0.000 0.000 0.200 64 D C 2.101 178.363 176.300 -0.064 0.000 0.992 64 D CA 1.213 55.181 54.000 -0.053 0.000 0.854 64 D CB -0.120 40.658 40.800 -0.037 0.000 0.936 64 D HN 0.376 nan 8.370 nan 0.000 0.462 65 K N 0.729 121.100 120.400 -0.049 0.000 2.057 65 K HA -0.089 4.231 4.320 0.000 0.000 0.207 65 K C 2.157 178.722 176.600 -0.060 0.000 1.049 65 K CA 0.900 57.159 56.287 -0.046 0.000 0.931 65 K CB -0.106 32.375 32.500 -0.031 0.000 0.714 65 K HN 0.017 nan 8.250 nan 0.000 0.440 66 A N 1.244 124.028 122.820 -0.062 0.000 2.125 66 A HA -0.047 4.273 4.320 0.000 0.000 0.219 66 A C 2.225 179.732 177.584 -0.128 0.000 1.156 66 A CA 1.574 53.570 52.037 -0.069 0.000 0.671 66 A CB -0.378 18.591 19.000 -0.051 0.000 0.794 66 A HN 0.335 nan 8.150 nan 0.000 0.459 67 A N 0.087 122.803 122.820 -0.174 0.000 1.968 67 A HA -0.044 4.276 4.320 0.000 0.000 0.217 67 A C 1.883 179.205 177.584 -0.438 0.000 1.169 67 A CA 1.253 53.079 52.037 -0.350 0.000 0.638 67 A CB -0.315 18.535 19.000 -0.251 0.000 0.812 67 A HN 0.486 nan 8.150 nan 0.000 0.446 68 K N -0.242 120.042 120.400 -0.195 0.000 2.585 68 K HA 0.035 4.355 4.320 0.000 0.000 0.194 68 K C 0.949 177.531 176.600 -0.031 0.000 1.037 68 K CA 0.436 56.666 56.287 -0.096 0.000 0.964 68 K CB -0.114 32.358 32.500 -0.046 0.000 0.787 68 K HN 0.501 nan 8.250 nan 0.000 0.488 69 G N -0.802 107.967 108.800 -0.052 0.000 3.183 69 G HA2 0.099 4.059 3.960 0.000 0.000 0.247 69 G HA3 0.099 4.059 3.960 0.000 0.000 0.247 69 G C -0.020 174.981 174.900 0.169 0.000 1.211 69 G CA -0.522 44.614 45.100 0.059 0.000 0.835 69 G HN -0.059 nan 8.290 nan 0.000 0.604 70 S N 0.077 115.852 115.700 0.125 0.000 2.593 70 S HA 0.118 4.588 4.470 0.000 0.000 0.217 70 S C 1.621 176.295 174.600 0.123 0.000 0.966 70 S CA 0.762 59.048 58.200 0.143 0.000 0.914 70 S CB -0.068 63.172 63.200 0.066 0.000 0.776 70 S HN 0.579 nan 8.310 nan 0.000 0.523 71 T N 2.355 116.954 114.554 0.075 0.000 5.766 71 T HA 0.150 4.500 4.350 0.000 0.000 0.333 71 T C 0.696 175.427 174.700 0.051 0.000 0.879 71 T CA -0.360 61.763 62.100 0.039 0.000 1.262 71 T CB -0.287 68.582 68.868 0.002 0.000 1.367 71 T HN 0.213 nan 8.240 nan 0.000 0.321 72 L N 1.234 122.463 121.223 0.010 0.000 2.490 72 L HA 0.196 4.536 4.340 0.000 0.000 0.274 72 L C 0.056 176.927 176.870 0.003 0.000 1.201 72 L CA 0.204 55.051 54.840 0.013 0.000 0.869 72 L CB 0.296 42.347 42.059 -0.014 0.000 1.123 72 L HN 0.585 nan 8.230 nan 0.000 0.484 73 H N 3.340 122.410 119.070 -0.001 0.000 3.766 73 H HA 0.438 4.994 4.556 0.000 0.000 0.346 73 H C -0.416 174.911 175.328 -0.001 0.000 1.689 73 H CA -0.505 55.542 56.048 -0.001 0.000 1.205 73 H CB 0.846 30.608 29.762 -0.001 0.000 1.575 73 H HN 0.538 nan 8.280 nan 0.000 0.704 74 K N -0.209 120.401 120.400 0.350 0.000 2.270 74 K HA -0.239 4.082 4.320 0.000 0.000 0.207 74 K C 0.609 177.265 176.600 0.092 0.000 1.544 74 K CA 1.408 57.795 56.287 0.167 0.000 0.722 74 K CB -1.343 31.209 32.500 0.088 0.000 0.685 74 K HN 0.922 nan 8.250 nan 0.000 0.933 75 N N 0.886 119.619 118.700 0.055 0.000 2.521 75 N HA 0.067 4.807 4.740 0.000 0.000 0.188 75 N C 1.266 176.790 175.510 0.023 0.000 1.146 75 N CA 1.062 54.131 53.050 0.032 0.000 0.893 75 N CB -0.197 38.304 38.487 0.023 0.000 0.975 75 N HN 0.536 nan 8.380 nan 0.000 0.451 76 A N 0.772 123.610 122.820 0.030 0.000 2.067 76 A HA 0.215 4.535 4.320 0.000 0.000 0.219 76 A C 2.392 179.982 177.584 0.009 0.000 1.158 76 A CA 1.201 53.251 52.037 0.021 0.000 0.661 76 A CB -0.595 18.423 19.000 0.029 0.000 0.801 76 A HN 0.409 nan 8.150 nan 0.000 0.452 77 A N -0.181 122.641 122.820 0.004 0.000 1.972 77 A HA 0.198 4.518 4.320 0.000 0.000 0.219 77 A C 2.389 179.966 177.584 -0.012 0.000 1.169 77 A CA 1.916 53.942 52.037 -0.018 0.000 0.635 77 A CB -0.685 18.288 19.000 -0.045 0.000 0.810 77 A HN 0.880 nan 8.150 nan 0.000 0.446 78 A N -0.613 122.206 122.820 -0.002 0.000 1.850 78 A HA 0.003 4.323 4.320 0.000 0.000 0.212 78 A C 2.160 179.744 177.584 0.000 0.000 1.208 78 A CA 1.237 53.274 52.037 -0.001 0.000 0.609 78 A CB -0.554 18.448 19.000 0.004 0.000 0.860 78 A HN 0.460 nan 8.150 nan 0.000 0.448 79 R N -0.450 120.052 120.500 0.004 0.000 2.165 79 R HA -0.237 4.103 4.340 0.000 0.000 0.254 79 R C 2.351 178.652 176.300 0.001 0.000 1.153 79 R CA 1.867 57.969 56.100 0.004 0.000 0.971 79 R CB -0.230 30.074 30.300 0.006 0.000 0.878 79 R HN 0.390 nan 8.270 nan 0.000 0.449 80 R N 0.661 121.160 120.500 -0.001 0.000 2.080 80 R HA -0.150 4.190 4.340 0.000 0.000 0.236 80 R C 2.193 178.491 176.300 -0.003 0.000 1.137 80 R CA 1.874 57.973 56.100 -0.003 0.000 0.943 80 R CB -0.507 29.789 30.300 -0.006 0.000 0.846 80 R HN 0.360 nan 8.270 nan 0.000 0.431 81 K N 0.895 121.292 120.400 -0.005 0.000 2.026 81 K HA -0.088 4.232 4.320 0.000 0.000 0.208 81 K C 2.259 178.857 176.600 -0.003 0.000 1.048 81 K CA 1.778 58.062 56.287 -0.005 0.000 0.929 81 K CB -0.294 32.203 32.500 -0.006 0.000 0.713 81 K HN 0.241 nan 8.250 nan 0.000 0.439 82 S N 1.200 116.899 115.700 -0.001 0.000 2.402 82 S HA -0.197 4.273 4.470 0.000 0.000 0.233 82 S C 1.979 176.578 174.600 -0.000 0.000 1.030 82 S CA 1.174 59.373 58.200 -0.000 0.000 1.003 82 S CB -0.241 62.960 63.200 0.001 0.000 0.813 82 S HN 0.264 nan 8.310 nan 0.000 0.477 83 R N -0.163 120.336 120.500 -0.000 0.000 2.103 83 R HA 0.315 4.655 4.340 0.000 0.000 0.212 83 R C 2.419 178.718 176.300 -0.001 0.000 1.107 83 R CA 0.503 56.602 56.100 -0.000 0.000 1.025 83 R CB -0.546 29.754 30.300 0.000 0.000 0.929 83 R HN 0.285 nan 8.270 nan 0.000 0.456 84 L N 2.221 123.443 121.223 -0.002 0.000 1.924 84 L HA -0.242 4.098 4.340 0.000 0.000 0.222 84 L C 2.298 179.167 176.870 -0.002 0.000 1.081 84 L CA 2.327 57.166 54.840 -0.002 0.000 0.780 84 L CB -0.897 41.160 42.059 -0.004 0.000 0.891 84 L HN 0.278 nan 8.230 nan 0.000 0.434 85 M N -0.845 118.753 119.600 -0.003 0.000 2.202 85 M HA -0.236 4.244 4.480 0.000 0.000 0.262 85 M C 2.284 178.583 176.300 -0.002 0.000 1.063 85 M CA 2.184 57.483 55.300 -0.002 0.000 1.097 85 M CB -0.957 31.641 32.600 -0.003 0.000 1.382 85 M HN 0.253 nan 8.290 nan 0.000 0.413 86 R N 1.178 121.677 120.500 -0.001 0.000 2.103 86 R HA -0.212 4.128 4.340 0.000 0.000 0.242 86 R C 2.148 178.448 176.300 -0.001 0.000 1.142 86 R CA 2.249 58.348 56.100 -0.001 0.000 0.960 86 R CB -0.189 30.110 30.300 -0.001 0.000 0.858 86 R HN 0.342 nan 8.270 nan 0.000 0.439 87 K N -0.105 120.294 120.400 -0.001 0.000 2.116 87 K HA -0.004 4.316 4.320 0.000 0.000 0.203 87 K C 1.841 178.441 176.600 -0.001 0.000 1.052 87 K CA 1.180 57.467 56.287 -0.001 0.000 0.952 87 K CB -0.118 32.381 32.500 -0.001 0.000 0.729 87 K HN 0.070 nan 8.250 nan 0.000 0.446 88 V N 1.106 121.019 119.914 -0.001 0.000 2.233 88 V HA -0.286 3.834 4.120 0.000 0.000 0.247 88 V C 2.519 178.612 176.094 -0.001 0.000 1.050 88 V CA 2.321 64.620 62.300 -0.002 0.000 1.010 88 V CB -0.537 31.285 31.823 -0.002 0.000 0.637 88 V HN 0.406 nan 8.190 nan 0.000 0.444 89 R N -0.356 120.143 120.500 -0.001 0.000 2.112 89 R HA -0.261 4.079 4.340 0.000 0.000 0.242 89 R C 2.434 178.733 176.300 -0.001 0.000 1.137 89 R CA 2.316 58.415 56.100 -0.001 0.000 0.944 89 R CB -0.330 29.970 30.300 -0.001 0.000 0.857 89 R HN 0.627 nan 8.270 nan 0.000 0.435 90 Q N -0.050 119.749 119.800 -0.001 0.000 2.135 90 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 90 Q C 2.264 178.264 176.000 -0.001 0.000 0.981 90 Q CA 1.625 57.427 55.803 -0.001 0.000 0.856 90 Q CB -0.056 28.681 28.738 -0.000 0.000 0.902 90 Q HN 0.444 nan 8.270 nan 0.000 0.425 91 L N 0.007 121.230 121.223 -0.001 0.000 2.068 91 L HA -0.128 4.212 4.340 0.000 0.000 0.204 91 L C 2.282 179.152 176.870 -0.001 0.000 1.076 91 L CA 0.609 55.449 54.840 -0.001 0.000 0.753 91 L CB -0.329 41.729 42.059 -0.001 0.000 0.910 91 L HN 0.258 nan 8.230 nan 0.000 0.439 92 L N 0.049 121.272 121.223 -0.001 0.000 2.129 92 L HA -0.265 4.075 4.340 0.000 0.000 0.212 92 L C 2.643 179.513 176.870 -0.001 0.000 1.087 92 L CA 1.314 56.153 54.840 -0.001 0.000 0.757 92 L CB -0.639 41.419 42.059 -0.001 0.000 0.896 92 L HN 0.438 nan 8.230 nan 0.000 0.434 93 E N 1.441 121.640 120.200 -0.001 0.000 2.209 93 E HA -0.189 4.161 4.350 0.000 0.000 0.196 93 E C 1.077 177.677 176.600 -0.001 0.000 0.993 93 E CA 0.799 57.199 56.400 -0.001 0.000 0.819 93 E CB 0.070 29.770 29.700 -0.001 0.000 0.745 93 E HN 0.410 nan 8.360 nan 0.000 0.477 94 A N 0.482 123.302 122.820 -0.001 0.000 2.897 94 A HA 0.371 4.691 4.320 0.000 0.000 0.287 94 A C 1.118 178.701 177.584 -0.001 0.000 1.748 94 A CA 0.929 52.966 52.037 -0.000 0.000 1.397 94 A CB -1.085 17.915 19.000 -0.000 0.000 1.049 94 A HN 0.543 nan 8.150 nan 0.000 0.592 95 A N 0.875 123.695 122.820 -0.000 0.000 4.152 95 A HA -0.153 4.167 4.320 0.000 0.000 0.256 95 A C 1.871 179.455 177.584 -0.001 0.000 0.844 95 A CA 2.015 54.052 52.037 -0.000 0.000 1.324 95 A CB -2.111 16.889 19.000 -0.000 0.000 1.032 95 A HN 2.195 nan 8.150 nan 0.000 0.773 96 G N -1.493 107.307 108.800 -0.001 0.000 2.481 96 G HA2 0.676 4.636 3.960 0.000 0.000 0.251 96 G HA3 0.676 4.636 3.960 0.000 0.000 0.251 96 G C 0.291 175.190 174.900 -0.001 0.000 1.492 96 G CA 1.065 46.164 45.100 -0.001 0.000 1.060 96 G HN 2.369 nan 8.290 nan 0.000 0.553 97 A N -1.829 120.990 122.820 -0.001 0.000 2.599 97 A HA 0.628 4.948 4.320 0.000 0.000 0.294 97 A C -2.865 174.718 177.584 -0.001 0.000 1.055 97 A CA -0.865 51.171 52.037 -0.001 0.000 0.683 97 A CB 0.860 19.860 19.000 -0.001 0.000 1.278 97 A HN 0.326 nan 8.150 nan 0.000 0.412 98 P HA 0.091 nan 4.420 nan 0.000 0.233 98 P C 1.122 178.421 177.300 -0.001 0.000 1.576 98 P CA 0.185 63.284 63.100 -0.001 0.000 0.962 98 P CB -0.350 31.349 31.700 -0.001 0.000 1.859 99 L N -0.173 121.049 121.223 -0.001 0.000 1.952 99 L HA -0.208 4.132 4.340 0.000 0.000 0.236 99 L C 1.335 178.204 176.870 -0.001 0.000 1.092 99 L CA 1.490 56.329 54.840 -0.001 0.000 0.817 99 L CB -0.585 41.473 42.059 -0.001 0.000 0.907 99 L HN 0.135 nan 8.230 nan 0.000 0.438 100 I N -0.421 120.148 120.570 -0.001 0.000 2.662 100 I HA 0.091 4.261 4.170 0.000 0.000 0.291 100 I C 0.986 177.102 176.117 -0.002 0.000 1.046 100 I CA 0.117 61.416 61.300 -0.002 0.000 1.361 100 I CB 1.163 39.162 38.000 -0.002 0.000 1.429 100 I HN 0.107 nan 8.210 nan 0.000 0.558 101 G N 5.409 114.208 108.800 -0.002 0.000 2.843 101 G HA2 0.340 4.300 3.960 0.000 0.000 0.275 101 G HA3 0.340 4.300 3.960 0.000 0.000 0.275 101 G C 0.631 175.530 174.900 -0.002 0.000 0.709 101 G CA 0.044 45.143 45.100 -0.002 0.000 2.089 101 G HN 0.910 nan 8.290 nan 0.000 0.571 102 G N 1.092 109.891 108.800 -0.002 0.000 2.418 102 G HA2 0.333 4.293 3.960 0.000 0.000 0.276 102 G HA3 0.333 4.293 3.960 0.000 0.000 0.276 102 G C 1.410 176.308 174.900 -0.003 0.000 1.442 102 G CA 0.093 45.192 45.100 -0.002 0.000 1.066 102 G HN 0.603 nan 8.290 nan 0.000 0.553 103 G N -1.338 107.460 108.800 -0.003 0.000 2.776 103 G HA2 0.199 4.159 3.960 0.000 0.000 0.209 103 G HA3 0.199 4.159 3.960 0.000 0.000 0.209 103 G C 0.565 175.463 174.900 -0.003 0.000 1.145 103 G CA 0.030 45.128 45.100 -0.003 0.000 0.791 103 G HN 0.294 nan 8.290 nan 0.000 0.530 104 L N 1.376 122.598 121.223 -0.002 0.000 2.343 104 L HA 0.415 4.755 4.340 0.000 0.000 0.275 104 L C 0.407 177.276 176.870 -0.002 0.000 1.056 104 L CA -0.754 54.085 54.840 -0.002 0.000 0.804 104 L CB 1.938 43.996 42.059 -0.002 0.000 1.203 104 L HN 0.032 nan 8.230 nan 0.000 0.440 105 S N 1.222 116.921 115.700 -0.001 0.000 2.499 105 S HA 0.711 5.181 4.470 0.000 0.000 0.279 105 S C 0.180 174.779 174.600 -0.001 0.000 1.219 105 S CA -0.884 57.315 58.200 -0.001 0.000 1.062 105 S CB 1.552 64.751 63.200 -0.001 0.000 0.978 105 S HN 0.733 nan 8.310 nan 0.000 0.489 106 A N 0.000 122.819 122.820 -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 52.036 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