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 3ag3_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -0.895 114.805 115.700 -0.000 0.000 2.535 2 S HA 0.778 5.248 4.470 0.000 0.000 0.272 2 S C -0.289 174.311 174.600 0.000 0.000 1.149 2 S CA 0.237 58.437 58.200 -0.000 0.000 0.888 2 S CB 1.319 64.519 63.200 0.000 0.000 1.110 2 S HN 2.010 nan 8.310 nan 0.000 0.463 3 G N 0.118 108.918 108.800 -0.000 0.000 2.606 3 G HA2 0.812 4.772 3.960 0.000 0.000 0.300 3 G HA3 0.812 4.772 3.960 0.000 0.000 0.300 3 G C -0.253 174.647 174.900 -0.000 0.000 1.360 3 G CA -0.172 44.928 45.100 -0.000 0.000 0.783 3 G HN 1.261 nan 8.290 nan 0.000 0.484 4 G N -2.500 106.300 108.800 -0.000 0.000 3.234 4 G HA2 0.632 4.592 3.960 0.000 0.000 0.159 4 G HA3 0.632 4.592 3.960 0.000 0.000 0.159 4 G C 0.892 175.792 174.900 -0.000 0.000 1.175 4 G CA 0.498 45.598 45.100 -0.000 0.000 0.900 4 G HN 2.275 nan 8.290 nan 0.000 0.621 5 G N -2.243 106.557 108.800 -0.000 0.000 2.176 5 G HA2 -0.107 3.853 3.960 0.000 0.000 0.232 5 G HA3 -0.107 3.853 3.960 0.000 0.000 0.232 5 G C 0.032 174.931 174.900 -0.001 0.000 0.986 5 G CA 0.327 45.426 45.100 -0.000 0.000 0.643 5 G HN 1.265 nan 8.290 nan 0.000 0.522 6 V N 3.391 123.305 119.914 -0.001 0.000 2.394 6 V HA 0.553 4.673 4.120 0.000 0.000 0.282 6 V C -0.764 175.329 176.094 -0.001 0.000 1.031 6 V CA -1.278 61.021 62.300 -0.001 0.000 0.881 6 V CB 1.445 33.267 31.823 -0.001 0.000 0.982 6 V HN 0.327 nan 8.190 nan 0.000 0.451 7 P HA 0.221 nan 4.420 nan 0.000 0.270 7 P C -0.242 177.057 177.300 -0.001 0.000 1.223 7 P CA -0.067 63.033 63.100 -0.001 0.000 0.785 7 P CB 0.518 32.217 31.700 -0.002 0.000 0.923 8 T N -2.619 111.935 114.554 -0.001 0.000 2.944 8 T HA 0.224 4.574 4.350 0.000 0.000 0.284 8 T C 0.807 175.506 174.700 -0.002 0.000 1.010 8 T CA -0.626 61.473 62.100 -0.001 0.000 1.025 8 T CB 0.968 69.836 68.868 0.000 0.000 1.079 8 T HN 0.170 nan 8.240 nan 0.000 0.516 9 D N 0.240 120.639 120.400 -0.002 0.000 2.149 9 D HA -0.104 4.536 4.640 0.000 0.000 0.198 9 D C 1.829 178.129 176.300 -0.001 0.000 0.990 9 D CA 1.294 55.292 54.000 -0.003 0.000 0.839 9 D CB -0.199 40.599 40.800 -0.003 0.000 0.948 9 D HN 0.811 nan 8.370 nan 0.000 0.460 10 E N 1.227 121.428 120.200 0.001 0.000 2.085 10 E HA -0.203 4.147 4.350 0.000 0.000 0.194 10 E C 1.686 178.288 176.600 0.003 0.000 0.994 10 E CA 1.418 57.820 56.400 0.003 0.000 0.801 10 E CB -0.083 29.619 29.700 0.004 0.000 0.743 10 E HN 0.365 nan 8.360 nan 0.000 0.453 11 E N -0.753 119.448 120.200 0.001 0.000 2.112 11 E HA -0.097 4.253 4.350 0.000 0.000 0.190 11 E C 1.851 178.452 176.600 0.000 0.000 0.979 11 E CA 1.091 57.492 56.400 0.001 0.000 0.814 11 E CB 0.068 29.768 29.700 0.001 0.000 0.762 11 E HN 0.272 nan 8.360 nan 0.000 0.460 12 Q N -0.381 119.418 119.800 -0.002 0.000 2.210 12 Q HA 0.261 4.601 4.340 0.000 0.000 0.252 12 Q C -0.168 175.829 176.000 -0.006 0.000 0.811 12 Q CA -0.050 55.751 55.803 -0.003 0.000 0.953 12 Q CB 0.820 29.556 28.738 -0.004 0.000 1.136 12 Q HN 0.127 nan 8.270 nan 0.000 0.491 13 A N 0.676 123.492 122.820 -0.007 0.000 2.561 13 A HA 0.311 4.631 4.320 0.000 0.000 0.234 13 A C 0.178 177.756 177.584 -0.011 0.000 1.055 13 A CA 0.921 52.952 52.037 -0.011 0.000 0.756 13 A CB 0.477 19.470 19.000 -0.011 0.000 0.986 13 A HN 0.266 nan 8.150 nan 0.000 0.505 14 T N 0.255 114.799 114.554 -0.017 0.000 2.778 14 T HA 0.656 5.006 4.350 0.000 0.000 0.293 14 T C 0.800 175.483 174.700 -0.027 0.000 1.144 14 T CA 1.144 63.234 62.100 -0.016 0.000 1.010 14 T CB 0.673 69.534 68.868 -0.013 0.000 1.325 14 T HN 2.595 nan 8.240 nan 0.000 0.515 15 G N 1.098 109.882 108.800 -0.026 0.000 2.614 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.303 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.303 15 G C 0.847 175.707 174.900 -0.067 0.000 1.270 15 G CA 0.732 45.808 45.100 -0.040 0.000 0.988 15 G HN 1.154 nan 8.290 nan 0.000 0.551 16 L N 0.879 122.035 121.223 -0.111 0.000 2.156 16 L HA 0.208 4.548 4.340 0.000 0.000 0.208 16 L C 2.595 179.357 176.870 -0.180 0.000 1.095 16 L CA 2.839 57.555 54.840 -0.207 0.000 0.770 16 L CB -0.663 41.229 42.059 -0.279 0.000 0.914 16 L HN 0.808 nan 8.230 nan 0.000 0.439 17 E N -0.395 119.736 120.200 -0.114 0.000 2.051 17 E HA -0.305 4.045 4.350 0.000 0.000 0.192 17 E C 2.411 178.978 176.600 -0.055 0.000 0.991 17 E CA 1.260 57.610 56.400 -0.083 0.000 0.799 17 E CB -0.167 29.500 29.700 -0.054 0.000 0.748 17 E HN 0.462 nan 8.360 nan 0.000 0.449 18 R N 0.471 120.946 120.500 -0.042 0.000 2.091 18 R HA -0.184 4.156 4.340 0.000 0.000 0.238 18 R C 2.154 178.451 176.300 -0.005 0.000 1.136 18 R CA 1.928 58.018 56.100 -0.018 0.000 0.959 18 R CB -0.080 30.214 30.300 -0.010 0.000 0.856 18 R HN 0.272 nan 8.270 nan 0.000 0.437 19 E N -0.352 119.841 120.200 -0.012 0.000 2.070 19 E HA -0.203 4.147 4.350 0.000 0.000 0.197 19 E C 1.995 178.635 176.600 0.065 0.000 1.004 19 E CA 1.718 58.142 56.400 0.039 0.000 0.805 19 E CB -0.075 29.666 29.700 0.068 0.000 0.744 19 E HN 0.179 nan 8.360 nan 0.000 0.451 20 V N 1.455 121.372 119.914 0.005 0.000 2.407 20 V HA -0.273 3.847 4.120 0.000 0.000 0.248 20 V C 2.327 178.445 176.094 0.040 0.000 1.055 20 V CA 1.732 64.061 62.300 0.048 0.000 1.049 20 V CB -0.367 31.442 31.823 -0.023 0.000 0.662 20 V HN 0.339 nan 8.190 nan 0.000 0.455 21 M N -0.769 118.840 119.600 0.016 0.000 2.099 21 M HA -0.146 4.334 4.480 0.000 0.000 0.262 21 M C 2.094 178.409 176.300 0.025 0.000 1.067 21 M CA 1.982 57.291 55.300 0.015 0.000 1.124 21 M CB -0.103 32.500 32.600 0.005 0.000 1.353 21 M HN 0.252 nan 8.290 nan 0.000 0.410 22 L N -0.054 121.187 121.223 0.029 0.000 2.056 22 L HA -0.119 4.221 4.340 0.000 0.000 0.207 22 L C 2.776 179.669 176.870 0.039 0.000 1.078 22 L CA 1.043 55.902 54.840 0.032 0.000 0.749 22 L CB -1.015 41.065 42.059 0.034 0.000 0.901 22 L HN 0.392 nan 8.230 nan 0.000 0.433 23 A N 0.274 123.125 122.820 0.053 0.000 1.908 23 A HA -0.204 4.116 4.320 0.000 0.000 0.218 23 A C 2.552 180.159 177.584 0.039 0.000 1.181 23 A CA 1.834 53.901 52.037 0.050 0.000 0.627 23 A CB -0.696 18.346 19.000 0.071 0.000 0.818 23 A HN 0.404 nan 8.150 nan 0.000 0.445 24 A N -0.513 122.331 122.820 0.040 0.000 1.883 24 A HA -0.193 4.127 4.320 0.000 0.000 0.217 24 A C 2.213 179.811 177.584 0.023 0.000 1.186 24 A CA 1.778 53.833 52.037 0.030 0.000 0.624 24 A CB -0.554 18.463 19.000 0.027 0.000 0.822 24 A HN 0.536 nan 8.150 nan 0.000 0.444 25 R N -0.084 120.429 120.500 0.023 0.000 2.134 25 R HA -0.181 4.159 4.340 0.000 0.000 0.248 25 R C 1.425 177.737 176.300 0.020 0.000 1.143 25 R CA 2.101 58.212 56.100 0.019 0.000 0.957 25 R CB -0.244 30.068 30.300 0.020 0.000 0.867 25 R HN 0.495 nan 8.270 nan 0.000 0.441 26 K N -0.682 119.731 120.400 0.023 0.000 2.569 26 K HA 0.074 4.394 4.320 0.000 0.000 0.193 26 K C 0.615 177.226 176.600 0.019 0.000 1.026 26 K CA 0.485 56.785 56.287 0.022 0.000 1.093 26 K CB 0.404 32.920 32.500 0.026 0.000 0.849 26 K HN 0.471 nan 8.250 nan 0.000 0.509 27 G N 2.021 110.831 108.800 0.017 0.000 2.321 27 G HA2 -0.324 3.636 3.960 0.000 0.000 0.287 27 G HA3 -0.324 3.636 3.960 0.000 0.000 0.287 27 G C -0.279 174.629 174.900 0.013 0.000 1.018 27 G CA 0.541 45.650 45.100 0.015 0.000 0.855 27 G HN 0.409 nan 8.290 nan 0.000 0.507 28 Q N -1.064 118.745 119.800 0.014 0.000 2.240 28 Q HA 0.630 4.970 4.340 0.000 0.000 0.260 28 Q C -0.628 175.376 176.000 0.007 0.000 1.018 28 Q CA -0.785 55.021 55.803 0.005 0.000 0.898 28 Q CB 1.399 30.136 28.738 -0.003 0.000 1.301 28 Q HN 0.107 nan 8.270 nan 0.000 0.469 29 D N 0.147 120.540 120.400 -0.011 0.000 2.656 29 D HA 0.226 4.866 4.640 0.000 0.000 0.303 29 D C -1.985 174.277 176.300 -0.063 0.000 1.199 29 D CA -1.629 52.368 54.000 -0.004 0.000 0.797 29 D CB 0.845 41.646 40.800 0.001 0.000 1.170 29 D HN 0.230 nan 8.370 nan 0.000 0.509 30 P HA -0.051 nan 4.420 nan 0.000 0.223 30 P C 0.506 177.452 177.300 -0.589 0.000 1.151 30 P CA 0.651 63.530 63.100 -0.369 0.000 0.787 30 P CB 0.104 31.504 31.700 -0.501 0.000 0.788 31 Y N -0.397 119.890 120.300 -0.022 0.000 2.625 31 Y HA 0.252 4.802 4.550 0.000 0.000 0.285 31 Y C 0.646 176.536 175.900 -0.017 0.000 1.168 31 Y CA -0.443 57.645 58.100 -0.020 0.000 1.250 31 Y CB -0.593 37.856 38.460 -0.019 0.000 1.130 31 Y HN -0.101 nan 8.280 nan 0.000 0.526 32 N N 0.532 119.257 118.700 0.043 0.000 2.758 32 N HA -0.238 4.502 4.740 0.000 0.000 0.248 32 N C 0.663 176.200 175.510 0.044 0.000 1.076 32 N CA 0.764 53.830 53.050 0.027 0.000 0.696 32 N CB -1.290 37.206 38.487 0.014 0.000 0.979 32 N HN 0.486 nan 8.380 nan 0.000 0.550 33 I N -0.167 120.436 120.570 0.054 0.000 2.761 33 I HA -0.019 4.152 4.170 0.000 0.000 0.261 33 I C 1.094 177.227 176.117 0.027 0.000 1.198 33 I CA 0.915 62.241 61.300 0.044 0.000 1.482 33 I CB 0.194 38.225 38.000 0.051 0.000 1.100 33 I HN 0.130 nan 8.210 nan 0.000 0.445 34 L N 0.126 121.362 121.223 0.022 0.000 2.322 34 L HA 0.596 4.936 4.340 0.000 0.000 0.269 34 L C 0.158 177.035 176.870 0.012 0.000 1.012 34 L CA -0.954 53.895 54.840 0.016 0.000 0.815 34 L CB 1.459 43.526 42.059 0.014 0.000 1.295 34 L HN -0.102 nan 8.230 nan 0.000 0.438 35 A N 2.518 125.345 122.820 0.010 0.000 2.409 35 A HA 0.555 4.875 4.320 0.000 0.000 0.267 35 A C -2.112 175.477 177.584 0.009 0.000 1.127 35 A CA -1.043 50.999 52.037 0.009 0.000 0.795 35 A CB -0.621 18.383 19.000 0.007 0.000 1.061 35 A HN 0.463 nan 8.150 nan 0.000 0.502 36 P HA 0.288 nan 4.420 nan 0.000 0.272 36 P C -0.627 176.683 177.300 0.015 0.000 1.223 36 P CA -0.305 62.804 63.100 0.015 0.000 0.784 36 P CB 0.559 32.273 31.700 0.023 0.000 0.923 37 K N 1.147 121.554 120.400 0.012 0.000 2.156 37 K HA 0.580 4.900 4.320 0.000 0.000 0.271 37 K C -0.203 176.401 176.600 0.006 0.000 0.995 37 K CA -0.484 55.807 56.287 0.008 0.000 0.890 37 K CB 0.767 33.269 32.500 0.003 0.000 1.073 37 K HN 0.577 nan 8.250 nan 0.000 0.454 38 A N 2.427 125.248 122.820 0.001 0.000 2.386 38 A HA 0.326 4.646 4.320 0.000 0.000 0.248 38 A C 0.339 177.908 177.584 -0.025 0.000 1.082 38 A CA 0.042 52.072 52.037 -0.012 0.000 0.789 38 A CB -0.158 18.833 19.000 -0.016 0.000 1.025 38 A HN 0.898 nan 8.150 nan 0.000 0.490 39 T N -1.495 113.031 114.554 -0.046 0.000 2.902 39 T HA 0.377 4.727 4.350 0.000 0.000 0.287 39 T C 1.412 176.081 174.700 -0.052 0.000 1.048 39 T CA 0.240 62.314 62.100 -0.044 0.000 0.941 39 T CB 0.242 69.080 68.868 -0.049 0.000 1.432 39 T HN 1.171 nan 8.240 nan 0.000 0.586 40 S N -0.949 114.722 115.700 -0.048 0.000 2.474 40 S HA 0.211 4.681 4.470 0.000 0.000 0.235 40 S C 1.980 176.547 174.600 -0.055 0.000 0.997 40 S CA 0.552 58.725 58.200 -0.044 0.000 0.949 40 S CB -1.317 61.860 63.200 -0.039 0.000 0.766 40 S HN 2.113 nan 8.310 nan 0.000 0.517 41 G N 1.685 110.437 108.800 -0.080 0.000 2.153 41 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 41 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 41 G C 0.250 175.141 174.900 -0.015 0.000 0.994 41 G CA 0.594 45.639 45.100 -0.092 0.000 0.698 41 G HN 1.125 nan 8.290 nan 0.000 0.521 42 T N -2.736 111.765 114.554 -0.088 0.000 2.732 42 T HA 0.485 4.835 4.350 0.000 0.000 0.287 42 T C 1.463 175.855 174.700 -0.513 0.000 0.993 42 T CA 0.498 62.476 62.100 -0.205 0.000 0.966 42 T CB 1.413 70.198 68.868 -0.139 0.000 1.047 42 T HN 0.269 nan 8.240 nan 0.000 0.527 43 K N -0.000 119.925 120.400 -0.791 0.000 2.147 43 K HA -0.144 4.176 4.320 0.000 0.000 0.205 43 K C 1.733 178.162 176.600 -0.286 0.000 1.049 43 K CA 1.471 57.327 56.287 -0.719 0.000 0.936 43 K CB -0.119 32.111 32.500 -0.451 0.000 0.722 43 K HN 0.627 nan 8.250 nan 0.000 0.446 44 E N 0.376 120.455 120.200 -0.201 0.000 2.299 44 E HA -0.065 4.285 4.350 0.000 0.000 0.193 44 E C -0.077 176.471 176.600 -0.087 0.000 0.998 44 E CA 0.809 57.144 56.400 -0.109 0.000 0.851 44 E CB 0.259 29.910 29.700 -0.082 0.000 0.795 44 E HN 0.226 nan 8.360 nan 0.000 0.492 45 D N 0.139 120.477 120.400 -0.104 0.000 2.656 45 D HA 0.121 4.761 4.640 0.000 0.000 0.303 45 D C -2.716 173.539 176.300 -0.075 0.000 1.199 45 D CA -2.466 51.492 54.000 -0.070 0.000 0.797 45 D CB 0.547 41.310 40.800 -0.060 0.000 1.170 45 D HN -0.140 nan 8.370 nan 0.000 0.509 46 P HA 0.120 nan 4.420 nan 0.000 0.274 46 P C -0.137 177.130 177.300 -0.054 0.000 1.231 46 P CA -0.416 62.658 63.100 -0.043 0.000 0.790 46 P CB 0.801 32.515 31.700 0.024 0.000 0.951 47 N N 1.630 120.249 118.700 -0.135 0.000 2.454 47 N HA 0.056 4.796 4.740 0.000 0.000 0.260 47 N C -0.328 175.214 175.510 0.052 0.000 1.218 47 N CA 0.070 53.072 53.050 -0.080 0.000 0.904 47 N CB 0.077 38.421 38.487 -0.238 0.000 1.065 47 N HN 0.297 nan 8.380 nan 0.000 0.462 48 L N 3.007 124.267 121.223 0.061 0.000 2.272 48 L HA 0.330 4.670 4.340 0.000 0.000 0.289 48 L C -0.139 176.786 176.870 0.092 0.000 1.032 48 L CA -0.612 54.275 54.840 0.078 0.000 0.810 48 L CB 1.381 43.468 42.059 0.046 0.000 1.205 48 L HN 0.196 nan 8.230 nan 0.000 0.422 49 V N 6.416 126.394 119.914 0.108 0.000 2.326 49 V HA 0.419 4.539 4.120 0.000 0.000 0.281 49 V C -2.128 173.997 176.094 0.052 0.000 1.015 49 V CA -1.609 60.742 62.300 0.086 0.000 0.823 49 V CB 1.597 33.482 31.823 0.103 0.000 1.009 49 V HN 0.609 nan 8.190 nan 0.000 0.436 50 P HA 0.346 nan 4.420 nan 0.000 0.275 50 P C -0.509 176.785 177.300 -0.011 0.000 1.228 50 P CA -0.036 63.069 63.100 0.009 0.000 0.786 50 P CB 1.255 32.948 31.700 -0.011 0.000 0.927 51 S N 1.004 116.691 115.700 -0.021 0.000 2.546 51 S HA 0.446 4.916 4.470 0.000 0.000 0.274 51 S C 0.852 175.369 174.600 -0.138 0.000 1.121 51 S CA -0.864 57.302 58.200 -0.058 0.000 0.887 51 S CB 0.613 63.798 63.200 -0.025 0.000 1.094 51 S HN 0.416 nan 8.310 nan 0.000 0.474 52 I N 1.471 121.932 120.570 -0.182 0.000 3.564 52 I HA 0.246 4.416 4.170 0.000 0.000 0.294 52 I C 0.722 176.525 176.117 -0.523 0.000 1.289 52 I CA 0.144 61.243 61.300 -0.335 0.000 1.325 52 I CB -0.874 36.998 38.000 -0.214 0.000 1.039 52 I HN 0.588 nan 8.210 nan 0.000 0.474 53 T N -2.898 111.472 114.554 -0.308 0.000 2.604 53 T HA 0.368 4.718 4.350 0.000 0.000 0.267 53 T C 0.347 175.042 174.700 -0.008 0.000 0.923 53 T CA -0.567 61.433 62.100 -0.167 0.000 1.077 53 T CB 1.083 69.932 68.868 -0.032 0.000 1.392 53 T HN -0.041 nan 8.240 nan 0.000 0.531 54 N N 0.805 119.551 118.700 0.077 0.000 2.336 54 N HA 0.255 4.995 4.740 0.000 0.000 0.189 54 N C -0.448 175.120 175.510 0.097 0.000 1.113 54 N CA -0.088 53.032 53.050 0.116 0.000 0.858 54 N CB -0.096 38.466 38.487 0.124 0.000 0.970 54 N HN 0.679 nan 8.380 nan 0.000 0.471 55 K N -1.506 118.933 120.400 0.066 0.000 2.568 55 K HA 0.480 4.800 4.320 0.000 0.000 0.273 55 K C -1.323 175.409 176.600 0.220 0.000 0.951 55 K CA -1.026 55.298 56.287 0.062 0.000 0.854 55 K CB 2.292 34.696 32.500 -0.160 0.000 1.424 55 K HN -0.153 nan 8.250 nan 0.000 0.427 56 R N 2.276 122.920 120.500 0.240 0.000 2.626 56 R HA 0.411 4.751 4.340 0.000 0.000 0.274 56 R C -1.200 175.014 176.300 -0.142 0.000 1.031 56 R CA -0.731 55.430 56.100 0.101 0.000 0.898 56 R CB 1.559 31.861 30.300 0.003 0.000 1.222 56 R HN 0.766 nan 8.270 nan 0.000 0.455 57 I N 3.831 124.078 120.570 -0.538 0.000 2.556 57 I HA 0.125 4.295 4.170 0.000 0.000 0.284 57 I C -0.100 175.729 176.117 -0.480 0.000 1.114 57 I CA -0.309 60.558 61.300 -0.723 0.000 1.418 57 I CB 1.364 38.838 38.000 -0.878 0.000 1.394 57 I HN 0.252 nan 8.210 nan 0.000 0.552 58 V N 5.442 124.940 119.914 -0.693 0.000 2.483 58 V HA 0.574 4.694 4.120 0.000 0.000 0.295 58 V C 0.533 176.197 176.094 -0.717 0.000 1.035 58 V CA -0.524 61.306 62.300 -0.784 0.000 0.896 58 V CB 1.730 32.728 31.823 -1.376 0.000 0.986 58 V HN 0.894 nan 8.190 nan 0.000 0.447 59 G N 1.900 110.358 108.800 -0.571 0.000 2.372 59 G HA2 0.486 4.446 3.960 0.000 0.000 0.323 59 G HA3 0.486 4.446 3.960 0.000 0.000 0.323 59 G C -0.849 173.643 174.900 -0.681 0.000 1.152 59 G CA -0.334 44.142 45.100 -1.041 0.000 0.906 59 G HN 0.827 nan 8.290 nan 0.000 0.460 60 C N 4.333 123.328 119.300 -0.509 0.000 2.298 60 C HA 0.630 5.090 4.460 0.000 0.000 0.323 60 C C 0.199 175.068 174.990 -0.202 0.000 1.284 60 C CA -0.918 57.989 59.018 -0.185 0.000 1.577 60 C CB -0.917 26.878 27.740 0.092 0.000 2.249 60 C HN 0.579 nan 8.230 nan 0.000 0.497 61 I N 7.539 128.026 120.570 -0.138 0.000 2.282 61 I HA 0.182 4.352 4.170 0.000 0.000 0.290 61 I C 1.156 177.248 176.117 -0.041 0.000 1.090 61 I CA -0.274 60.961 61.300 -0.109 0.000 1.231 61 I CB 0.676 38.619 38.000 -0.095 0.000 1.434 61 I HN 0.776 nan 8.210 nan 0.000 0.487 62 C N 3.649 122.930 119.300 -0.031 0.000 2.440 62 C HA -0.040 4.420 4.460 0.000 0.000 0.278 62 C C 1.113 176.102 174.990 -0.003 0.000 1.295 62 C CA 0.499 59.517 59.018 0.001 0.000 1.738 62 C CB -1.140 26.599 27.740 -0.001 0.000 1.987 62 C HN 0.649 nan 8.230 nan 0.000 0.492 63 E N -0.100 120.092 120.200 -0.012 0.000 2.317 63 E HA 0.275 4.625 4.350 0.000 0.000 0.270 63 E C -0.786 175.806 176.600 -0.014 0.000 0.885 63 E CA -0.476 55.918 56.400 -0.010 0.000 0.760 63 E CB 1.380 31.074 29.700 -0.009 0.000 1.227 63 E HN 0.303 nan 8.360 nan 0.000 0.434 64 E N 1.617 121.810 120.200 -0.011 0.000 2.502 64 E HA -0.142 4.208 4.350 0.000 0.000 0.261 64 E C -0.522 176.071 176.600 -0.011 0.000 0.974 64 E CA 0.622 57.015 56.400 -0.011 0.000 0.936 64 E CB 0.228 29.923 29.700 -0.008 0.000 0.926 64 E HN 0.483 nan 8.360 nan 0.000 0.459 65 D N 1.067 121.460 120.400 -0.013 0.000 2.792 65 D HA -0.197 4.443 4.640 0.000 0.000 0.192 65 D C -0.449 175.844 176.300 -0.012 0.000 1.007 65 D CA 0.808 54.802 54.000 -0.010 0.000 1.020 65 D CB -1.184 39.612 40.800 -0.006 0.000 1.089 65 D HN 0.476 nan 8.370 nan 0.000 0.438 66 N N 0.269 118.959 118.700 -0.017 0.000 2.294 66 N HA 0.063 4.803 4.740 0.000 0.000 0.248 66 N C 1.321 176.819 175.510 -0.020 0.000 1.242 66 N CA 1.121 54.159 53.050 -0.020 0.000 0.848 66 N CB 0.645 39.114 38.487 -0.031 0.000 1.084 66 N HN 0.290 nan 8.380 nan 0.000 0.457 67 S N -1.006 114.687 115.700 -0.011 0.000 2.503 67 S HA 0.052 4.522 4.470 0.000 0.000 0.215 67 S C 0.553 175.151 174.600 -0.004 0.000 1.003 67 S CA -0.044 58.153 58.200 -0.004 0.000 0.910 67 S CB 0.016 63.220 63.200 0.006 0.000 0.790 67 S HN 0.447 nan 8.310 nan 0.000 0.514 68 T N 3.169 117.716 114.554 -0.013 0.000 2.761 68 T HA 0.510 4.860 4.350 0.000 0.000 0.296 68 T C -0.374 174.279 174.700 -0.080 0.000 0.934 68 T CA -0.285 61.806 62.100 -0.015 0.000 1.091 68 T CB 1.238 70.102 68.868 -0.007 0.000 0.896 68 T HN 0.075 nan 8.240 nan 0.000 0.515 69 V N 5.138 124.975 119.914 -0.129 0.000 2.483 69 V HA 0.419 4.539 4.120 0.000 0.000 0.295 69 V C 0.001 175.783 176.094 -0.519 0.000 1.035 69 V CA -0.998 61.067 62.300 -0.392 0.000 0.896 69 V CB 1.609 33.060 31.823 -0.620 0.000 0.986 69 V HN 0.710 nan 8.190 nan 0.000 0.447 70 I N 3.414 123.690 120.570 -0.490 0.000 2.321 70 I HA 0.370 4.540 4.170 0.000 0.000 0.291 70 I C -0.679 175.247 176.117 -0.318 0.000 0.998 70 I CA -0.535 60.613 61.300 -0.253 0.000 1.227 70 I CB 1.184 39.162 38.000 -0.036 0.000 1.368 70 I HN 0.672 nan 8.210 nan 0.000 0.466 71 W N 8.114 129.429 121.300 0.024 0.000 2.573 71 W HA 0.631 5.291 4.660 0.000 0.000 0.326 71 W C -0.468 176.035 176.519 -0.027 0.000 1.049 71 W CA -0.594 56.662 57.345 -0.149 0.000 1.220 71 W CB 1.572 30.928 29.460 -0.174 0.000 1.373 71 W HN 0.346 nan 8.180 nan 0.000 0.507 72 F N -0.340 119.609 119.950 -0.002 0.000 2.703 72 F HA 0.530 5.057 4.527 0.000 0.000 0.308 72 F C -1.253 174.470 175.800 -0.128 0.000 1.126 72 F CA -2.458 55.522 58.000 -0.034 0.000 0.959 72 F CB 0.539 39.549 39.000 0.016 0.000 1.297 72 F HN 0.240 nan 8.300 nan 0.000 0.441 73 W N 3.401 124.768 121.300 0.112 0.000 2.253 73 W HA 0.511 5.171 4.660 0.000 0.000 0.322 73 W C -0.511 176.011 176.519 0.006 0.000 1.342 73 W CA -0.312 56.989 57.345 -0.073 0.000 1.218 73 W CB 1.151 30.502 29.460 -0.182 0.000 1.205 73 W HN 0.546 nan 8.180 nan 0.000 0.551 74 L N 5.634 126.937 121.223 0.135 0.000 2.287 74 L HA 0.398 4.738 4.340 0.000 0.000 0.287 74 L C -0.407 176.509 176.870 0.076 0.000 1.022 74 L CA -0.521 54.433 54.840 0.190 0.000 0.814 74 L CB 0.180 42.311 42.059 0.119 0.000 1.217 74 L HN 0.376 nan 8.230 nan 0.000 0.420 75 H N 3.166 122.367 119.070 0.218 0.000 2.533 75 H HA 0.261 4.817 4.556 0.000 0.000 0.343 75 H C -0.594 174.811 175.328 0.129 0.000 1.160 75 H CA -0.908 55.232 56.048 0.154 0.000 1.218 75 H CB 1.713 31.543 29.762 0.113 0.000 1.566 75 H HN 0.564 nan 8.280 nan 0.000 0.522 76 K N 1.176 121.714 120.400 0.230 0.000 2.511 76 K HA 0.173 4.493 4.320 0.000 0.000 0.280 76 K C 0.333 177.022 176.600 0.148 0.000 1.008 76 K CA 0.916 57.301 56.287 0.163 0.000 1.050 76 K CB 0.030 32.614 32.500 0.139 0.000 0.889 76 K HN 0.935 nan 8.250 nan 0.000 0.484 77 G N 2.824 111.698 108.800 0.124 0.000 2.236 77 G HA2 -0.171 3.789 3.960 0.000 0.000 0.231 77 G HA3 -0.171 3.789 3.960 0.000 0.000 0.231 77 G C -1.074 173.887 174.900 0.102 0.000 1.334 77 G CA -0.337 44.822 45.100 0.099 0.000 1.137 77 G HN 0.770 nan 8.290 nan 0.000 0.482 78 E N 0.674 120.928 120.200 0.090 0.000 2.415 78 E HA 0.490 4.840 4.350 0.000 0.000 0.262 78 E C 0.886 177.561 176.600 0.125 0.000 1.038 78 E CA 0.194 56.649 56.400 0.092 0.000 0.921 78 E CB 0.702 30.447 29.700 0.075 0.000 0.950 78 E HN 1.206 nan 8.360 nan 0.000 0.438 79 A N 3.653 126.556 122.820 0.138 0.000 2.483 79 A HA 0.106 4.426 4.320 0.000 0.000 0.238 79 A C -0.259 177.434 177.584 0.181 0.000 1.070 79 A CA 0.115 52.264 52.037 0.186 0.000 0.770 79 A CB 0.449 19.578 19.000 0.215 0.000 1.008 79 A HN 0.730 nan 8.150 nan 0.000 0.497 80 Q N 0.042 119.964 119.800 0.204 0.000 2.359 80 Q HA 0.550 4.890 4.340 0.000 0.000 0.275 80 Q C -0.674 175.350 176.000 0.040 0.000 1.082 80 Q CA -0.707 55.167 55.803 0.119 0.000 0.849 80 Q CB 2.085 30.922 28.738 0.165 0.000 1.377 80 Q HN 0.763 nan 8.270 nan 0.000 0.452 81 R N -0.026 120.382 120.500 -0.155 0.000 2.664 81 R HA 0.386 4.726 4.340 0.000 0.000 0.286 81 R C -0.698 175.384 176.300 -0.362 0.000 0.967 81 R CA -0.705 55.236 56.100 -0.266 0.000 0.933 81 R CB 1.558 31.632 30.300 -0.376 0.000 1.146 81 R HN 0.650 nan 8.270 nan 0.000 0.468 82 C N 4.457 123.641 119.300 -0.193 0.000 2.538 82 C HA 0.076 4.536 4.460 0.000 0.000 0.408 82 C C -0.883 173.923 174.990 -0.307 0.000 1.421 82 C CA -1.317 57.502 59.018 -0.332 0.000 1.642 82 C CB 0.037 27.843 27.740 0.109 0.000 2.553 82 C HN 0.653 nan 8.230 nan 0.000 0.604 83 P HA -0.033 nan 4.420 nan 0.000 0.237 83 P C 1.236 178.478 177.300 -0.097 0.000 1.178 83 P CA 1.130 64.114 63.100 -0.193 0.000 0.766 83 P CB 0.095 31.700 31.700 -0.157 0.000 0.876 84 S N -0.423 115.235 115.700 -0.070 0.000 2.452 84 S HA -0.030 4.440 4.470 0.000 0.000 0.225 84 S C 1.856 176.438 174.600 -0.029 0.000 1.057 84 S CA 1.046 59.225 58.200 -0.034 0.000 0.949 84 S CB -0.679 62.512 63.200 -0.015 0.000 0.836 84 S HN 0.342 nan 8.310 nan 0.000 0.518 85 C N -0.342 118.944 119.300 -0.022 0.000 3.230 85 C HA 0.731 5.191 4.460 0.000 0.000 0.300 85 C C 1.933 176.908 174.990 -0.025 0.000 1.292 85 C CA 0.308 59.320 59.018 -0.011 0.000 1.707 85 C CB -0.357 27.390 27.740 0.012 0.000 2.181 85 C HN 0.882 nan 8.230 nan 0.000 0.655 86 G N 1.695 110.459 108.800 -0.059 0.000 2.179 86 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 86 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 86 G C 0.239 175.056 174.900 -0.138 0.000 0.977 86 G CA 0.991 46.022 45.100 -0.115 0.000 0.641 86 G HN 1.355 nan 8.290 nan 0.000 0.533 87 T N -0.699 113.834 114.554 -0.035 0.000 2.930 87 T HA 0.472 4.822 4.350 0.000 0.000 0.306 87 T C 0.362 174.999 174.700 -0.106 0.000 1.045 87 T CA 0.253 62.333 62.100 -0.033 0.000 1.134 87 T CB 0.867 69.698 68.868 -0.062 0.000 0.961 87 T HN 0.393 nan 8.240 nan 0.000 0.545 88 H N 1.369 120.337 119.070 -0.171 0.000 2.481 88 H HA 0.553 5.109 4.556 0.000 0.000 0.339 88 H C -0.904 174.255 175.328 -0.282 0.000 1.131 88 H CA -0.162 55.827 56.048 -0.099 0.000 1.301 88 H CB 0.664 30.393 29.762 -0.054 0.000 1.476 88 H HN 0.688 nan 8.280 nan 0.000 0.529 89 Y N 0.246 120.667 120.300 0.203 0.000 2.524 89 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 89 Y C -0.192 175.806 175.900 0.163 0.000 1.005 89 Y CA -0.961 57.245 58.100 0.178 0.000 1.025 89 Y CB 2.051 40.646 38.460 0.224 0.000 1.275 89 Y HN 0.426 nan 8.280 nan 0.000 0.460 90 K N 2.490 123.052 120.400 0.270 0.000 2.482 90 K HA 0.515 4.835 4.320 0.000 0.000 0.251 90 K C -1.947 174.754 176.600 0.168 0.000 0.936 90 K CA -0.888 55.517 56.287 0.196 0.000 0.791 90 K CB 1.801 34.380 32.500 0.132 0.000 1.213 90 K HN 0.637 nan 8.250 nan 0.000 0.428 91 L N 4.655 125.971 121.223 0.156 0.000 2.380 91 L HA 0.263 4.603 4.340 0.000 0.000 0.273 91 L C -0.636 176.296 176.870 0.104 0.000 1.138 91 L CA -0.033 54.883 54.840 0.126 0.000 0.832 91 L CB 1.400 43.536 42.059 0.129 0.000 1.124 91 L HN 0.408 nan 8.230 nan 0.000 0.454 92 V N 3.980 123.945 119.914 0.085 0.000 2.250 92 V HA 0.585 4.705 4.120 0.000 0.000 0.268 92 V C -2.542 173.600 176.094 0.079 0.000 1.043 92 V CA -1.794 60.552 62.300 0.077 0.000 0.814 92 V CB 0.338 32.198 31.823 0.061 0.000 1.072 92 V HN 0.662 nan 8.190 nan 0.000 0.451 93 P HA 0.635 nan 4.420 nan 0.000 0.274 93 P C -0.542 176.874 177.300 0.192 0.000 1.231 93 P CA 0.349 63.535 63.100 0.144 0.000 0.790 93 P CB 0.391 32.259 31.700 0.280 0.000 0.951 94 H N -1.055 118.023 119.070 0.015 0.000 2.921 94 H HA 0.001 4.557 4.556 0.000 0.000 0.211 94 H C 0.028 175.354 175.328 -0.003 0.000 1.186 94 H CA 0.012 56.066 56.048 0.010 0.000 1.575 94 H CB -0.644 29.129 29.762 0.019 0.000 1.712 94 H HN 0.419 nan 8.280 nan 0.000 0.394 95 Q N -0.743 119.108 119.800 0.085 0.000 6.639 95 Q HA -0.069 4.271 4.340 0.000 0.000 0.328 95 Q C 0.362 176.344 176.000 -0.030 0.000 1.524 95 Q CA 1.566 57.407 55.803 0.064 0.000 0.598 95 Q CB -1.050 27.737 28.738 0.082 0.000 0.877 95 Q HN 0.825 nan 8.270 nan 0.000 0.771 96 L N -2.155 119.007 121.223 -0.102 0.000 7.138 96 L HA -0.168 4.172 4.340 0.000 0.000 0.053 96 L C -0.774 175.962 176.870 -0.223 0.000 2.008 96 L CA 1.653 56.384 54.840 -0.182 0.000 1.452 96 L CB -1.649 40.299 42.059 -0.185 0.000 2.931 96 L HN 1.187 nan 8.230 nan 0.000 1.149 97 A N 0.782 123.525 122.820 -0.130 0.000 2.558 97 A HA 0.130 4.450 4.320 0.000 0.000 0.262 97 A C 0.296 177.867 177.584 -0.022 0.000 1.049 97 A CA 1.043 53.039 52.037 -0.069 0.000 0.804 97 A CB -1.052 17.956 19.000 0.012 0.000 0.957 97 A HN 0.516 nan 8.150 nan 0.000 0.520 98 H N 0.000 119.084 119.070 0.024 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.061 56.048 0.021 0.000 1.023 98 H CB 0.000 29.773 29.762 0.019 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496