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 3i8g_1_W 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 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 1.000 119.696 118.700 -0.007 0.000 2.066 9 N HA 0.076 4.816 4.740 0.000 0.000 0.232 9 N C -0.480 175.027 175.510 -0.005 0.000 1.316 9 N CA 0.481 53.526 53.050 -0.009 0.000 0.847 9 N CB 1.002 39.481 38.487 -0.013 0.000 1.165 9 N HN 0.134 nan 8.380 nan 0.000 0.471 10 L N 2.238 123.459 121.223 -0.002 0.000 2.883 10 L HA -0.172 4.168 4.340 0.000 0.000 0.559 10 L C -0.969 175.903 176.870 0.003 0.000 1.001 10 L CA 0.289 55.129 54.840 0.001 0.000 1.291 10 L CB -1.412 40.647 42.059 0.001 0.000 1.557 10 L HN 0.066 nan 8.230 nan 0.000 0.761 11 S N 4.691 120.394 115.700 0.005 0.000 3.219 11 S HA 0.293 4.763 4.470 0.000 0.000 0.278 11 S C 1.126 175.734 174.600 0.013 0.000 1.024 11 S CA 0.600 58.806 58.200 0.009 0.000 1.528 11 S CB -0.378 62.827 63.200 0.008 0.000 1.548 11 S HN 1.083 nan 8.310 nan 0.000 0.596 12 A N 1.931 124.760 122.820 0.016 0.000 2.622 12 A HA 0.427 4.747 4.320 0.000 0.000 0.283 12 A C 0.829 178.435 177.584 0.036 0.000 0.998 12 A CA -0.271 51.780 52.037 0.023 0.000 0.985 12 A CB 0.151 19.161 19.000 0.017 0.000 1.236 12 A HN 0.554 nan 8.150 nan 0.000 0.559 13 L N 0.008 121.252 121.223 0.035 0.000 2.298 13 L HA 0.113 4.453 4.340 0.000 0.000 0.209 13 L C 2.259 179.178 176.870 0.081 0.000 1.084 13 L CA 1.818 56.688 54.840 0.050 0.000 0.816 13 L CB -0.500 41.570 42.059 0.018 0.000 0.967 13 L HN 0.510 nan 8.230 nan 0.000 0.460 14 K N -0.631 119.800 120.400 0.051 0.000 2.281 14 K HA -0.144 4.176 4.320 0.000 0.000 0.203 14 K C 2.174 178.802 176.600 0.048 0.000 1.046 14 K CA 0.928 57.243 56.287 0.046 0.000 0.938 14 K CB -0.110 32.406 32.500 0.028 0.000 0.737 14 K HN 0.015 nan 8.250 nan 0.000 0.458 15 R N 0.687 121.220 120.500 0.055 0.000 2.066 15 R HA -0.109 4.231 4.340 0.000 0.000 0.232 15 R C 2.345 178.679 176.300 0.057 0.000 1.131 15 R CA 1.700 57.827 56.100 0.046 0.000 0.955 15 R CB -0.946 29.381 30.300 0.045 0.000 0.851 15 R HN 0.557 nan 8.270 nan 0.000 0.432 16 H N 1.188 120.259 119.070 0.002 0.000 2.321 16 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 16 H C 1.861 177.190 175.328 0.002 0.000 1.087 16 H CA 1.723 57.772 56.048 0.002 0.000 1.319 16 H CB 0.252 30.014 29.762 0.001 0.000 1.379 16 H HN 0.091 nan 8.280 nan 0.000 0.501 17 R N 0.335 120.903 120.500 0.113 0.000 2.094 17 R HA -0.163 4.177 4.340 0.000 0.000 0.239 17 R C 2.652 178.933 176.300 -0.031 0.000 1.137 17 R CA 1.764 57.895 56.100 0.051 0.000 0.943 17 R CB -0.358 29.984 30.300 0.069 0.000 0.850 17 R HN 0.542 nan 8.270 nan 0.000 0.433 18 Q N 0.502 120.292 119.800 -0.017 0.000 2.152 18 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 18 Q C 2.314 178.278 176.000 -0.060 0.000 0.985 18 Q CA 2.000 57.787 55.803 -0.027 0.000 0.863 18 Q CB -0.219 28.512 28.738 -0.012 0.000 0.904 18 Q HN 0.439 nan 8.270 nan 0.000 0.422 19 S N 0.271 115.909 115.700 -0.105 0.000 2.423 19 S HA -0.089 4.381 4.470 0.000 0.000 0.231 19 S C 1.926 176.428 174.600 -0.163 0.000 1.014 19 S CA 0.519 58.637 58.200 -0.137 0.000 0.965 19 S CB -0.312 62.778 63.200 -0.183 0.000 0.785 19 S HN 0.247 nan 8.310 nan 0.000 0.495 20 L N 1.008 122.110 121.223 -0.202 0.000 1.993 20 L HA -0.041 4.299 4.340 0.000 0.000 0.206 20 L C 2.833 179.659 176.870 -0.073 0.000 1.074 20 L CA 1.584 56.335 54.840 -0.148 0.000 0.746 20 L CB -0.497 41.489 42.059 -0.122 0.000 0.896 20 L HN 0.266 nan 8.230 nan 0.000 0.435 21 K N -0.195 120.175 120.400 -0.051 0.000 2.052 21 K HA -0.261 4.059 4.320 0.000 0.000 0.215 21 K C 2.178 178.760 176.600 -0.030 0.000 1.053 21 K CA 1.718 57.988 56.287 -0.029 0.000 0.934 21 K CB -0.331 32.157 32.500 -0.020 0.000 0.717 21 K HN 0.210 nan 8.250 nan 0.000 0.450 22 R N 0.545 121.023 120.500 -0.037 0.000 2.117 22 R HA -0.175 4.165 4.340 0.000 0.000 0.243 22 R C 2.517 178.799 176.300 -0.030 0.000 1.143 22 R CA 1.537 57.619 56.100 -0.030 0.000 0.968 22 R CB -0.280 30.001 30.300 -0.032 0.000 0.863 22 R HN 0.284 nan 8.270 nan 0.000 0.444 23 R N 0.734 121.209 120.500 -0.043 0.000 2.070 23 R HA -0.116 4.224 4.340 0.000 0.000 0.227 23 R C 2.205 178.491 176.300 -0.024 0.000 1.147 23 R CA 1.103 57.181 56.100 -0.036 0.000 0.924 23 R CB -0.522 29.749 30.300 -0.048 0.000 0.827 23 R HN 0.112 nan 8.270 nan 0.000 0.431 24 L N 1.867 123.075 121.223 -0.024 0.000 2.123 24 L HA -0.281 4.059 4.340 0.000 0.000 0.217 24 L C 2.503 179.366 176.870 -0.012 0.000 1.081 24 L CA 1.941 56.772 54.840 -0.015 0.000 0.772 24 L CB -1.050 41.001 42.059 -0.014 0.000 0.890 24 L HN 0.387 nan 8.230 nan 0.000 0.437 25 R N 0.392 120.884 120.500 -0.014 0.000 2.107 25 R HA -0.188 4.152 4.340 0.000 0.000 0.223 25 R C 2.015 178.310 176.300 -0.009 0.000 1.138 25 R CA 2.081 58.174 56.100 -0.010 0.000 0.900 25 R CB -0.437 29.856 30.300 -0.011 0.000 0.814 25 R HN 0.708 nan 8.270 nan 0.000 0.437 26 N N 0.211 118.906 118.700 -0.008 0.000 2.348 26 N HA -0.197 4.543 4.740 0.000 0.000 0.185 26 N C 1.608 177.114 175.510 -0.005 0.000 1.019 26 N CA 0.520 53.567 53.050 -0.006 0.000 0.880 26 N CB -0.131 38.354 38.487 -0.002 0.000 0.965 26 N HN 0.111 nan 8.380 nan 0.000 0.437 27 K N 1.497 121.892 120.400 -0.007 0.000 2.063 27 K HA -0.053 4.267 4.320 0.000 0.000 0.208 27 K C 2.049 178.646 176.600 -0.005 0.000 1.048 27 K CA 1.459 57.742 56.287 -0.006 0.000 0.928 27 K CB -0.446 32.050 32.500 -0.007 0.000 0.713 27 K HN 0.330 nan 8.250 nan 0.000 0.442 28 A N 2.410 125.226 122.820 -0.005 0.000 1.832 28 A HA -0.162 4.158 4.320 0.000 0.000 0.214 28 A C 1.944 179.525 177.584 -0.005 0.000 1.204 28 A CA 2.021 54.055 52.037 -0.005 0.000 0.606 28 A CB -0.529 18.468 19.000 -0.005 0.000 0.849 28 A HN 0.431 nan 8.150 nan 0.000 0.445 29 K N -0.500 119.897 120.400 -0.006 0.000 2.211 29 K HA -0.177 4.143 4.320 0.000 0.000 0.204 29 K C 1.666 178.263 176.600 -0.006 0.000 1.047 29 K CA 1.268 57.550 56.287 -0.007 0.000 0.935 29 K CB -0.280 32.214 32.500 -0.010 0.000 0.728 29 K HN 0.189 nan 8.250 nan 0.000 0.452 30 K N 1.703 122.101 120.400 -0.004 0.000 1.969 30 K HA -0.115 4.205 4.320 0.000 0.000 0.216 30 K C 2.541 179.139 176.600 -0.003 0.000 1.048 30 K CA 2.155 58.440 56.287 -0.003 0.000 0.948 30 K CB -0.613 31.886 32.500 -0.002 0.000 0.726 30 K HN 0.405 nan 8.250 nan 0.000 0.442 31 S N 0.890 116.588 115.700 -0.003 0.000 2.400 31 S HA -0.140 4.330 4.470 0.000 0.000 0.232 31 S C 2.231 176.829 174.600 -0.003 0.000 1.025 31 S CA 1.323 59.521 58.200 -0.002 0.000 0.993 31 S CB -0.418 62.781 63.200 -0.002 0.000 0.808 31 S HN 0.351 nan 8.310 nan 0.000 0.478 32 A N 2.070 124.888 122.820 -0.004 0.000 1.978 32 A HA 0.024 4.344 4.320 0.000 0.000 0.220 32 A C 2.190 179.771 177.584 -0.005 0.000 1.170 32 A CA 1.442 53.476 52.037 -0.005 0.000 0.636 32 A CB -0.648 18.348 19.000 -0.006 0.000 0.810 32 A HN 0.522 nan 8.150 nan 0.000 0.448 33 I N -0.318 120.249 120.570 -0.005 0.000 2.353 33 I HA -0.166 4.004 4.170 0.000 0.000 0.248 33 I C 2.216 178.331 176.117 -0.004 0.000 1.119 33 I CA 1.401 62.697 61.300 -0.006 0.000 1.417 33 I CB -1.112 36.885 38.000 -0.006 0.000 1.078 33 I HN 0.382 nan 8.210 nan 0.000 0.421 34 K N 0.693 121.091 120.400 -0.003 0.000 1.973 34 K HA -0.149 4.171 4.320 0.000 0.000 0.210 34 K C 2.116 178.715 176.600 -0.002 0.000 1.045 34 K CA 2.226 58.512 56.287 -0.002 0.000 0.937 34 K CB -0.532 31.967 32.500 -0.001 0.000 0.721 34 K HN 0.416 nan 8.250 nan 0.000 0.438 35 T N 0.657 115.209 114.554 -0.002 0.000 2.759 35 T HA -0.121 4.229 4.350 0.000 0.000 0.269 35 T C 1.871 176.570 174.700 -0.002 0.000 1.042 35 T CA 0.837 62.936 62.100 -0.002 0.000 1.140 35 T CB -0.175 68.691 68.868 -0.002 0.000 0.864 35 T HN -0.022 nan 8.240 nan 0.000 0.455 36 L N 0.949 122.170 121.223 -0.003 0.000 2.217 36 L HA 0.089 4.429 4.340 0.000 0.000 0.211 36 L C 2.763 179.631 176.870 -0.003 0.000 1.107 36 L CA 1.209 56.047 54.840 -0.003 0.000 0.783 36 L CB -1.201 40.855 42.059 -0.005 0.000 0.919 36 L HN 0.384 nan 8.230 nan 0.000 0.442 37 S N -0.149 115.550 115.700 -0.003 0.000 2.338 37 S HA -0.148 4.322 4.470 0.000 0.000 0.218 37 S C 1.849 176.448 174.600 -0.002 0.000 1.032 37 S CA 1.026 59.225 58.200 -0.002 0.000 0.999 37 S CB 0.045 63.243 63.200 -0.002 0.000 0.905 37 S HN 0.360 nan 8.310 nan 0.000 0.439 38 K N 1.440 121.839 120.400 -0.002 0.000 2.001 38 K HA -0.205 4.115 4.320 0.000 0.000 0.214 38 K C 2.259 178.858 176.600 -0.001 0.000 1.050 38 K CA 1.572 57.858 56.287 -0.001 0.000 0.934 38 K CB -0.288 32.211 32.500 -0.001 0.000 0.718 38 K HN 0.233 nan 8.250 nan 0.000 0.443 39 K N 0.810 121.209 120.400 -0.002 0.000 2.089 39 K HA -0.257 4.063 4.320 0.000 0.000 0.210 39 K C 2.081 178.680 176.600 -0.002 0.000 1.048 39 K CA 1.637 57.923 56.287 -0.002 0.000 0.926 39 K CB -0.182 32.317 32.500 -0.002 0.000 0.714 39 K HN 0.206 nan 8.250 nan 0.000 0.448 40 A N 2.214 125.033 122.820 -0.002 0.000 1.824 40 A HA -0.167 4.153 4.320 0.000 0.000 0.215 40 A C 2.202 179.785 177.584 -0.002 0.000 1.209 40 A CA 1.867 53.902 52.037 -0.002 0.000 0.614 40 A CB -1.048 17.951 19.000 -0.002 0.000 0.852 40 A HN 0.586 nan 8.150 nan 0.000 0.447 41 I N -2.283 118.286 120.570 -0.001 0.000 2.227 41 I HA -0.389 3.781 4.170 0.000 0.000 0.250 41 I C 2.322 178.439 176.117 -0.001 0.000 1.087 41 I CA 2.722 64.022 61.300 -0.001 0.000 1.352 41 I CB -0.712 37.288 38.000 -0.001 0.000 1.043 41 I HN 0.368 nan 8.210 nan 0.000 0.425 42 Q N 1.784 121.583 119.800 -0.001 0.000 2.061 42 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 42 Q C 2.166 178.166 176.000 -0.001 0.000 0.984 42 Q CA 2.116 57.919 55.803 -0.001 0.000 0.846 42 Q CB -0.648 28.089 28.738 -0.001 0.000 0.902 42 Q HN 0.742 nan 8.270 nan 0.000 0.421 43 L N -0.320 120.902 121.223 -0.001 0.000 2.187 43 L HA -0.147 4.193 4.340 0.000 0.000 0.213 43 L C 2.303 179.173 176.870 -0.001 0.000 1.100 43 L CA 0.921 55.761 54.840 -0.001 0.000 0.765 43 L CB -0.899 41.159 42.059 -0.001 0.000 0.904 43 L HN 0.239 nan 8.230 nan 0.000 0.437 44 A N -0.065 122.755 122.820 -0.001 0.000 1.873 44 A HA -0.260 4.060 4.320 0.000 0.000 0.215 44 A C 2.310 179.894 177.584 -0.001 0.000 1.186 44 A CA 1.629 53.665 52.037 -0.001 0.000 0.616 44 A CB -0.549 18.451 19.000 -0.001 0.000 0.823 44 A HN 0.473 nan 8.150 nan 0.000 0.442 45 Q N -0.656 119.144 119.800 -0.001 0.000 2.291 45 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 45 Q C 1.641 177.640 176.000 -0.000 0.000 0.970 45 Q CA 1.523 57.326 55.803 -0.000 0.000 0.876 45 Q CB -0.029 28.709 28.738 -0.000 0.000 0.935 45 Q HN 0.797 nan 8.270 nan 0.000 0.455 46 E N -0.634 119.565 120.200 -0.001 0.000 2.481 46 E HA 0.116 4.466 4.350 0.000 0.000 0.198 46 E C -0.267 176.332 176.600 -0.001 0.000 1.027 46 E CA 0.323 56.722 56.400 -0.001 0.000 0.900 46 E CB 0.231 29.931 29.700 -0.001 0.000 0.993 46 E HN 0.446 nan 8.360 nan 0.000 0.482 47 G N 2.438 111.238 108.800 -0.001 0.000 2.905 47 G HA2 -0.226 3.734 3.960 0.000 0.000 0.209 47 G HA3 -0.226 3.734 3.960 0.000 0.000 0.209 47 G C 0.149 175.049 174.900 -0.001 0.000 0.658 47 G CA 0.326 45.426 45.100 -0.001 0.000 0.826 47 G HN 0.180 nan 8.290 nan 0.000 0.359 48 K N 1.829 122.228 120.400 -0.001 0.000 2.614 48 K HA 0.463 4.783 4.320 0.000 0.000 0.190 48 K C 2.064 178.664 176.600 -0.001 0.000 1.255 48 K CA 0.754 57.041 56.287 -0.001 0.000 1.099 48 K CB 0.179 32.679 32.500 -0.001 0.000 1.023 48 K HN 1.550 nan 8.250 nan 0.000 0.576 49 A N 2.402 125.221 122.820 -0.001 0.000 2.042 49 A HA -0.466 3.854 4.320 0.000 0.000 0.322 49 A C 2.016 179.600 177.584 -0.001 0.000 4.743 49 A CA 3.402 55.438 52.037 -0.001 0.000 1.021 49 A CB -1.317 17.682 19.000 -0.001 0.000 0.497 49 A HN 0.571 nan 8.150 nan 0.000 0.441 50 E N 1.015 121.214 120.200 -0.001 0.000 2.033 50 E HA -0.251 4.099 4.350 0.000 0.000 0.199 50 E C 1.823 178.421 176.600 -0.002 0.000 1.011 50 E CA 2.493 58.892 56.400 -0.002 0.000 0.815 50 E CB -0.791 28.908 29.700 -0.002 0.000 0.755 50 E HN 0.882 nan 8.360 nan 0.000 0.451 51 E N 0.280 120.479 120.200 -0.002 0.000 2.285 51 E HA 0.011 4.361 4.350 0.000 0.000 0.194 51 E C 2.108 178.707 176.600 -0.002 0.000 0.997 51 E CA 0.682 57.081 56.400 -0.002 0.000 0.845 51 E CB -0.193 29.506 29.700 -0.002 0.000 0.782 51 E HN 0.365 nan 8.360 nan 0.000 0.491 52 A N 2.098 124.917 122.820 -0.002 0.000 1.902 52 A HA -0.102 4.218 4.320 0.000 0.000 0.217 52 A C 2.276 179.859 177.584 -0.002 0.000 1.181 52 A CA 1.184 53.220 52.037 -0.002 0.000 0.623 52 A CB -0.563 18.436 19.000 -0.001 0.000 0.818 52 A HN 0.257 nan 8.150 nan 0.000 0.443 53 L N -1.000 120.222 121.223 -0.002 0.000 2.102 53 L HA -0.101 4.239 4.340 0.000 0.000 0.202 53 L C 2.537 179.405 176.870 -0.003 0.000 1.076 53 L CA 1.564 56.403 54.840 -0.002 0.000 0.761 53 L CB -0.614 41.444 42.059 -0.002 0.000 0.921 53 L HN 0.488 nan 8.230 nan 0.000 0.444 54 K N 0.639 121.037 120.400 -0.003 0.000 2.207 54 K HA -0.252 4.068 4.320 0.000 0.000 0.208 54 K C 1.917 178.515 176.600 -0.003 0.000 1.046 54 K CA 1.677 57.962 56.287 -0.003 0.000 0.929 54 K CB 0.044 32.542 32.500 -0.003 0.000 0.720 54 K HN 0.168 nan 8.250 nan 0.000 0.463 55 I N 0.752 121.320 120.570 -0.003 0.000 2.296 55 I HA -0.175 3.995 4.170 0.000 0.000 0.242 55 I C 2.477 178.592 176.117 -0.004 0.000 1.087 55 I CA 1.077 62.374 61.300 -0.004 0.000 1.393 55 I CB -1.193 36.805 38.000 -0.003 0.000 1.093 55 I HN 0.401 nan 8.210 nan 0.000 0.421 56 M N 1.030 120.628 119.600 -0.004 0.000 2.113 56 M HA -0.327 4.153 4.480 0.000 0.000 0.255 56 M C 2.560 178.857 176.300 -0.005 0.000 1.073 56 M CA 2.130 57.428 55.300 -0.004 0.000 1.091 56 M CB -0.222 32.376 32.600 -0.003 0.000 1.309 56 M HN 0.122 nan 8.290 nan 0.000 0.407 57 R N 0.049 120.546 120.500 -0.005 0.000 2.132 57 R HA -0.207 4.133 4.340 0.000 0.000 0.233 57 R C 2.384 178.680 176.300 -0.007 0.000 1.125 57 R CA 1.852 57.948 56.100 -0.006 0.000 0.914 57 R CB -0.838 29.459 30.300 -0.005 0.000 0.845 57 R HN 0.299 nan 8.270 nan 0.000 0.431 58 K N 0.677 121.073 120.400 -0.007 0.000 2.173 58 K HA -0.172 4.148 4.320 0.000 0.000 0.207 58 K C 1.922 178.517 176.600 -0.009 0.000 1.046 58 K CA 1.714 57.996 56.287 -0.008 0.000 0.929 58 K CB -0.304 32.192 32.500 -0.006 0.000 0.720 58 K HN 0.273 nan 8.250 nan 0.000 0.453 59 A N 0.902 123.717 122.820 -0.008 0.000 1.841 59 A HA -0.198 4.122 4.320 0.000 0.000 0.214 59 A C 2.151 179.729 177.584 -0.010 0.000 1.195 59 A CA 1.820 53.852 52.037 -0.008 0.000 0.611 59 A CB -0.670 18.326 19.000 -0.006 0.000 0.835 59 A HN 0.504 nan 8.150 nan 0.000 0.443 60 E N -0.121 120.073 120.200 -0.009 0.000 2.068 60 E HA -0.280 4.070 4.350 0.000 0.000 0.207 60 E C 2.198 178.789 176.600 -0.015 0.000 1.032 60 E CA 1.900 58.294 56.400 -0.011 0.000 0.839 60 E CB -0.276 29.418 29.700 -0.009 0.000 0.758 60 E HN 0.572 nan 8.360 nan 0.000 0.457 61 S N 0.193 115.885 115.700 -0.015 0.000 2.490 61 S HA -0.277 4.193 4.470 0.000 0.000 0.243 61 S C 2.069 176.656 174.600 -0.022 0.000 1.052 61 S CA 2.066 60.255 58.200 -0.018 0.000 1.254 61 S CB -0.862 62.329 63.200 -0.014 0.000 1.191 61 S HN 0.429 nan 8.310 nan 0.000 0.422 62 L N 0.908 122.120 121.223 -0.018 0.000 2.054 62 L HA -0.235 4.105 4.340 0.000 0.000 0.220 62 L C 2.515 179.370 176.870 -0.025 0.000 1.081 62 L CA 2.171 56.999 54.840 -0.020 0.000 0.780 62 L CB -0.602 41.448 42.059 -0.015 0.000 0.893 62 L HN 0.522 nan 8.230 nan 0.000 0.438 63 I N -0.293 120.264 120.570 -0.023 0.000 2.091 63 I HA -0.381 3.789 4.170 0.000 0.000 0.239 63 I C 2.030 178.122 176.117 -0.042 0.000 1.061 63 I CA 2.027 63.312 61.300 -0.025 0.000 1.317 63 I CB -0.518 37.471 38.000 -0.018 0.000 1.031 63 I HN 0.321 nan 8.210 nan 0.000 0.401 64 D N 0.761 121.134 120.400 -0.045 0.000 2.144 64 D HA -0.161 4.479 4.640 0.000 0.000 0.199 64 D C 2.093 178.341 176.300 -0.087 0.000 0.984 64 D CA 1.084 55.043 54.000 -0.068 0.000 0.834 64 D CB -0.149 40.620 40.800 -0.051 0.000 0.955 64 D HN 0.273 nan 8.370 nan 0.000 0.465 65 K N 0.132 120.495 120.400 -0.061 0.000 2.283 65 K HA 0.031 4.351 4.320 0.000 0.000 0.202 65 K C 1.873 178.434 176.600 -0.066 0.000 1.048 65 K CA 0.857 57.109 56.287 -0.058 0.000 0.948 65 K CB 0.080 32.558 32.500 -0.037 0.000 0.742 65 K HN 0.092 nan 8.250 nan 0.000 0.458 66 A N 1.106 123.887 122.820 -0.065 0.000 1.975 66 A HA 0.111 4.431 4.320 0.000 0.000 0.215 66 A C 2.241 179.769 177.584 -0.093 0.000 1.170 66 A CA 1.140 53.144 52.037 -0.055 0.000 0.656 66 A CB -0.238 18.742 19.000 -0.033 0.000 0.821 66 A HN 0.266 nan 8.150 nan 0.000 0.449 67 A N 1.527 124.246 122.820 -0.168 0.000 1.832 67 A HA -0.063 4.257 4.320 0.000 0.000 0.214 67 A C 2.019 179.212 177.584 -0.652 0.000 1.204 67 A CA 2.324 54.123 52.037 -0.397 0.000 0.606 67 A CB -0.669 18.110 19.000 -0.369 0.000 0.849 67 A HN 0.583 nan 8.150 nan 0.000 0.445 68 K N 0.112 120.267 120.400 -0.408 0.000 2.159 68 K HA -0.209 4.111 4.320 0.000 0.000 0.217 68 K C 1.584 178.097 176.600 -0.145 0.000 1.048 68 K CA 2.693 58.827 56.287 -0.254 0.000 0.941 68 K CB -1.689 30.739 32.500 -0.120 0.000 0.738 68 K HN 0.403 nan 8.250 nan 0.000 0.469 69 G N -1.079 107.671 108.800 -0.084 0.000 2.629 69 G HA2 0.104 4.064 3.960 0.000 0.000 0.213 69 G HA3 0.104 4.064 3.960 0.000 0.000 0.213 69 G C 1.404 176.392 174.900 0.146 0.000 1.425 69 G CA 1.560 46.673 45.100 0.020 0.000 0.929 69 G HN 0.648 nan 8.290 nan 0.000 0.527 70 S N -3.554 112.225 115.700 0.131 0.000 4.428 70 S HA 0.054 4.524 4.470 0.000 0.000 0.199 70 S C 1.748 176.426 174.600 0.130 0.000 1.156 70 S CA 1.319 59.645 58.200 0.210 0.000 1.134 70 S CB -0.412 62.852 63.200 0.107 0.000 1.531 70 S HN 0.345 nan 8.310 nan 0.000 0.551 71 T N 3.272 117.862 114.554 0.061 0.000 1.967 71 T HA -0.325 4.025 4.350 0.000 0.000 0.153 71 T C 1.343 176.070 174.700 0.046 0.000 1.769 71 T CA 2.797 64.918 62.100 0.035 0.000 0.890 71 T CB -1.370 67.506 68.868 0.013 0.000 0.771 71 T HN 0.500 nan 8.240 nan 0.000 0.429 72 L N -0.509 120.740 121.223 0.043 0.000 2.117 72 L HA 0.170 4.510 4.340 0.000 0.000 0.200 72 L C 1.356 178.295 176.870 0.115 0.000 1.110 72 L CA 0.963 55.832 54.840 0.048 0.000 0.774 72 L CB -0.190 41.879 42.059 0.017 0.000 0.934 72 L HN 0.613 nan 8.230 nan 0.000 0.456 73 H N 0.819 119.887 119.070 -0.004 0.000 2.779 73 H HA -0.200 4.356 4.556 0.000 0.000 0.328 73 H C -0.010 175.316 175.328 -0.003 0.000 1.197 73 H CA 1.038 57.084 56.048 -0.003 0.000 1.137 73 H CB 0.020 29.780 29.762 -0.004 0.000 1.035 73 H HN 0.365 nan 8.280 nan 0.000 0.769 74 K N -1.445 119.244 120.400 0.482 0.000 0.937 74 K HA -0.208 4.112 4.320 0.000 0.000 0.807 74 K C 0.997 177.667 176.600 0.117 0.000 2.012 74 K CA 1.005 57.398 56.287 0.176 0.000 1.378 74 K CB -1.184 31.349 32.500 0.055 0.000 2.580 74 K HN 0.779 nan 8.250 nan 0.000 0.292 75 N N 0.809 119.546 118.700 0.062 0.000 2.666 75 N HA 0.000 4.740 4.740 0.000 0.000 0.194 75 N C 1.245 176.775 175.510 0.034 0.000 1.220 75 N CA 0.941 54.016 53.050 0.040 0.000 0.928 75 N CB -0.005 38.497 38.487 0.024 0.000 0.997 75 N HN 0.531 nan 8.380 nan 0.000 0.447 76 A N 0.497 123.343 122.820 0.044 0.000 1.898 76 A HA 0.193 4.513 4.320 0.000 0.000 0.214 76 A C 2.279 179.879 177.584 0.027 0.000 1.183 76 A CA 1.232 53.289 52.037 0.033 0.000 0.622 76 A CB -0.685 18.339 19.000 0.039 0.000 0.824 76 A HN 0.306 nan 8.150 nan 0.000 0.444 77 A N 0.023 122.863 122.820 0.033 0.000 1.898 77 A HA 0.203 4.523 4.320 0.000 0.000 0.216 77 A C 2.452 180.041 177.584 0.008 0.000 1.181 77 A CA 1.913 53.956 52.037 0.011 0.000 0.620 77 A CB -0.929 18.067 19.000 -0.006 0.000 0.819 77 A HN 1.004 nan 8.150 nan 0.000 0.442 78 A N -0.610 122.219 122.820 0.016 0.000 2.015 78 A HA -0.100 4.220 4.320 0.000 0.000 0.219 78 A C 2.218 179.807 177.584 0.009 0.000 1.163 78 A CA 1.550 53.595 52.037 0.012 0.000 0.646 78 A CB -0.419 18.591 19.000 0.017 0.000 0.806 78 A HN 0.556 nan 8.150 nan 0.000 0.448 79 R N -0.395 120.112 120.500 0.012 0.000 2.056 79 R HA -0.033 4.307 4.340 0.000 0.000 0.227 79 R C 2.290 178.594 176.300 0.006 0.000 1.149 79 R CA 1.239 57.344 56.100 0.009 0.000 0.937 79 R CB -0.275 30.031 30.300 0.010 0.000 0.835 79 R HN 0.450 nan 8.270 nan 0.000 0.430 80 R N 0.370 120.873 120.500 0.006 0.000 2.200 80 R HA -0.128 4.212 4.340 0.000 0.000 0.234 80 R C 2.256 178.557 176.300 0.001 0.000 1.127 80 R CA 1.275 57.377 56.100 0.003 0.000 0.989 80 R CB -0.069 30.233 30.300 0.003 0.000 0.869 80 R HN 0.230 nan 8.270 nan 0.000 0.459 81 K N 0.346 120.746 120.400 0.001 0.000 1.980 81 K HA -0.104 4.216 4.320 0.000 0.000 0.208 81 K C 2.342 178.941 176.600 -0.000 0.000 1.043 81 K CA 1.619 57.905 56.287 -0.001 0.000 0.938 81 K CB 0.008 32.507 32.500 -0.002 0.000 0.724 81 K HN 0.148 nan 8.250 nan 0.000 0.438 82 S N 0.998 116.698 115.700 0.001 0.000 2.378 82 S HA -0.242 4.228 4.470 0.000 0.000 0.221 82 S C 2.010 176.611 174.600 0.001 0.000 1.037 82 S CA 1.323 59.524 58.200 0.001 0.000 1.069 82 S CB -0.640 62.562 63.200 0.002 0.000 1.006 82 S HN 0.180 nan 8.310 nan 0.000 0.423 83 R N 1.114 121.615 120.500 0.002 0.000 2.189 83 R HA -0.117 4.223 4.340 0.000 0.000 0.252 83 R C 2.365 178.665 176.300 0.000 0.000 1.134 83 R CA 1.798 57.899 56.100 0.001 0.000 0.954 83 R CB -1.319 28.982 30.300 0.002 0.000 0.890 83 R HN 0.506 nan 8.270 nan 0.000 0.443 84 L N 0.758 121.981 121.223 -0.000 0.000 1.943 84 L HA -0.224 4.116 4.340 0.000 0.000 0.215 84 L C 2.107 178.976 176.870 -0.001 0.000 1.074 84 L CA 2.661 57.500 54.840 -0.001 0.000 0.759 84 L CB -1.035 41.023 42.059 -0.002 0.000 0.888 84 L HN 0.442 nan 8.230 nan 0.000 0.433 85 M N -1.497 118.103 119.600 -0.001 0.000 2.200 85 M HA -0.153 4.327 4.480 0.000 0.000 0.265 85 M C 2.308 178.607 176.300 -0.001 0.000 1.066 85 M CA 1.501 56.800 55.300 -0.001 0.000 1.127 85 M CB -0.893 31.706 32.600 -0.002 0.000 1.379 85 M HN 0.100 nan 8.290 nan 0.000 0.420 86 R N 1.107 121.607 120.500 -0.000 0.000 2.134 86 R HA -0.230 4.110 4.340 0.000 0.000 0.248 86 R C 2.199 178.499 176.300 0.000 0.000 1.143 86 R CA 2.317 58.417 56.100 0.000 0.000 0.957 86 R CB -0.130 30.170 30.300 0.001 0.000 0.867 86 R HN 0.281 nan 8.270 nan 0.000 0.441 87 K N -0.318 120.082 120.400 -0.000 0.000 2.067 87 K HA 0.010 4.330 4.320 0.000 0.000 0.203 87 K C 1.854 178.454 176.600 -0.000 0.000 1.048 87 K CA 1.213 57.500 56.287 -0.000 0.000 0.954 87 K CB -0.340 32.160 32.500 0.000 0.000 0.737 87 K HN 0.039 nan 8.250 nan 0.000 0.444 88 V N 1.918 121.832 119.914 -0.001 0.000 2.236 88 V HA -0.386 3.734 4.120 0.000 0.000 0.255 88 V C 2.574 178.667 176.094 -0.001 0.000 1.068 88 V CA 2.573 64.872 62.300 -0.001 0.000 1.044 88 V CB -0.627 31.195 31.823 -0.001 0.000 0.653 88 V HN 0.461 nan 8.190 nan 0.000 0.448 89 R N -0.135 120.365 120.500 -0.001 0.000 2.117 89 R HA -0.236 4.104 4.340 0.000 0.000 0.243 89 R C 2.149 178.449 176.300 -0.000 0.000 1.143 89 R CA 2.133 58.233 56.100 -0.001 0.000 0.968 89 R CB -0.247 30.052 30.300 -0.001 0.000 0.863 89 R HN 0.627 nan 8.270 nan 0.000 0.444 90 Q N 0.125 119.925 119.800 -0.000 0.000 2.253 90 Q HA 0.068 4.408 4.340 0.000 0.000 0.210 90 Q C 0.973 176.973 176.000 -0.000 0.000 0.907 90 Q CA -0.044 55.759 55.803 -0.000 0.000 0.948 90 Q CB 0.348 29.086 28.738 0.000 0.000 1.033 90 Q HN 0.443 nan 8.270 nan 0.000 0.471 91 L N -1.491 119.732 121.223 -0.000 0.000 2.663 91 L HA 0.076 4.416 4.340 0.000 0.000 0.218 91 L C 1.138 178.008 176.870 -0.000 0.000 1.043 91 L CA -0.106 54.733 54.840 -0.000 0.000 0.876 91 L CB 0.222 42.280 42.059 -0.000 0.000 1.263 91 L HN 0.202 nan 8.230 nan 0.000 0.486 92 L N 1.359 122.582 121.223 -0.001 0.000 2.599 92 L HA -0.012 4.328 4.340 0.000 0.000 0.230 92 L C 2.333 179.203 176.870 -0.001 0.000 1.141 92 L CA 0.992 55.832 54.840 -0.001 0.000 0.877 92 L CB -0.769 41.289 42.059 -0.001 0.000 1.009 92 L HN 0.447 nan 8.230 nan 0.000 0.447 93 E N 0.781 120.980 120.200 -0.000 0.000 2.230 93 E HA -0.077 4.273 4.350 0.000 0.000 0.192 93 E C 1.197 177.796 176.600 -0.000 0.000 0.987 93 E CA 0.940 57.340 56.400 -0.000 0.000 0.841 93 E CB 0.250 29.950 29.700 -0.000 0.000 0.783 93 E HN 0.215 nan 8.360 nan 0.000 0.481 94 A N 0.657 123.476 122.820 -0.000 0.000 2.579 94 A HA 0.640 4.960 4.320 0.000 0.000 0.273 94 A C 0.771 178.355 177.584 -0.000 0.000 1.363 94 A CA 0.437 52.474 52.037 -0.000 0.000 0.953 94 A CB -0.355 18.645 19.000 -0.000 0.000 1.034 94 A HN 0.457 nan 8.150 nan 0.000 0.536 95 A N -1.409 121.411 122.820 -0.000 0.000 2.430 95 A HA 0.539 4.859 4.320 0.000 0.000 0.155 95 A C 1.500 179.083 177.584 -0.000 0.000 1.381 95 A CA 0.495 52.532 52.037 -0.000 0.000 2.576 95 A CB -0.892 18.108 19.000 -0.000 0.000 2.939 95 A HN 0.826 nan 8.150 nan 0.000 1.219 96 G N 0.346 109.146 108.800 -0.001 0.000 2.776 96 G HA2 0.521 4.481 3.960 0.000 0.000 0.209 96 G HA3 0.521 4.481 3.960 0.000 0.000 0.209 96 G C 0.911 175.811 174.900 -0.001 0.000 1.145 96 G CA 1.506 46.606 45.100 -0.001 0.000 0.791 96 G HN 2.396 nan 8.290 nan 0.000 0.530 97 A N -0.532 122.288 122.820 -0.001 0.000 2.861 97 A HA -0.015 4.305 4.320 0.000 0.000 0.672 97 A C -2.133 175.450 177.584 -0.001 0.000 0.374 97 A CA -0.050 51.987 52.037 -0.001 0.000 0.264 97 A CB -1.416 17.584 19.000 -0.000 0.000 3.872 97 A HN 0.229 nan 8.150 nan 0.000 0.543 98 P HA 0.269 nan 4.420 nan 0.000 0.258 98 P C 0.429 177.729 177.300 -0.001 0.000 1.172 98 P CA 0.663 63.763 63.100 -0.001 0.000 0.762 98 P CB 0.192 31.892 31.700 -0.001 0.000 0.764 99 L N 3.088 124.311 121.223 -0.001 0.000 3.785 99 L HA 0.307 4.647 4.340 0.000 0.000 0.203 99 L C 0.250 177.119 176.870 -0.001 0.000 1.234 99 L CA -0.623 54.217 54.840 -0.001 0.000 1.539 99 L CB -0.534 41.525 42.059 -0.001 0.000 1.841 99 L HN 0.016 nan 8.230 nan 0.000 0.835 100 I N 2.407 122.977 120.570 -0.001 0.000 2.872 100 I HA -0.050 4.120 4.170 0.000 0.000 0.287 100 I C 1.196 177.312 176.117 -0.002 0.000 1.197 100 I CA 0.556 61.855 61.300 -0.002 0.000 1.390 100 I CB -0.315 37.684 38.000 -0.002 0.000 1.400 100 I HN 0.336 nan 8.210 nan 0.000 0.544 101 G N 5.470 114.269 108.800 -0.002 0.000 3.084 101 G HA2 0.180 4.140 3.960 0.000 0.000 0.254 101 G HA3 0.180 4.140 3.960 0.000 0.000 0.254 101 G C 1.193 176.092 174.900 -0.002 0.000 0.834 101 G CA 0.222 45.321 45.100 -0.002 0.000 1.999 101 G HN 0.918 nan 8.290 nan 0.000 0.611 102 G N -0.139 108.659 108.800 -0.002 0.000 2.623 102 G HA2 0.381 4.341 3.960 0.000 0.000 0.214 102 G HA3 0.381 4.341 3.960 0.000 0.000 0.214 102 G C 0.868 175.766 174.900 -0.003 0.000 1.138 102 G CA 0.535 45.634 45.100 -0.003 0.000 0.794 102 G HN 1.282 nan 8.290 nan 0.000 0.535 103 G N -0.947 107.852 108.800 -0.003 0.000 3.487 103 G HA2 0.342 4.302 3.960 0.000 0.000 0.235 103 G HA3 0.342 4.302 3.960 0.000 0.000 0.235 103 G C -0.878 174.021 174.900 -0.002 0.000 3.868 103 G CA -0.184 44.914 45.100 -0.003 0.000 0.522 103 G HN 0.287 nan 8.290 nan 0.000 0.295 104 L N 0.056 121.278 121.223 -0.002 0.000 3.236 104 L HA 0.922 5.262 4.340 0.000 0.000 0.225 104 L C 0.636 177.505 176.870 -0.001 0.000 1.995 104 L CA 0.668 55.507 54.840 -0.002 0.000 2.089 104 L CB 1.059 43.117 42.059 -0.001 0.000 2.074 104 L HN 0.730 nan 8.230 nan 0.000 0.567 105 S N -0.866 114.834 115.700 -0.001 0.000 2.565 105 S HA 0.593 5.063 4.470 0.000 0.000 0.207 105 S C 0.002 174.602 174.600 -0.001 0.000 0.769 105 S CA -0.151 58.048 58.200 -0.001 0.000 0.945 105 S CB -0.990 62.209 63.200 -0.001 0.000 1.653 105 S HN 0.858 nan 8.310 nan 0.000 0.509 106 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