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 2wh1_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 0.000 176.303 176.300 0.005 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.515 119.218 118.700 0.006 0.000 3.043 9 N HA 0.208 4.948 4.740 -0.000 0.000 0.243 9 N C -2.172 173.343 175.510 0.007 0.000 1.347 9 N CA -0.529 52.526 53.050 0.008 0.000 0.896 9 N CB 2.085 40.579 38.487 0.011 0.000 1.501 9 N HN -0.038 nan 8.380 nan 0.000 0.504 10 L N 1.568 122.796 121.223 0.009 0.000 2.356 10 L HA 0.550 4.890 4.340 -0.000 0.000 0.277 10 L C 0.645 177.522 176.870 0.012 0.000 0.996 10 L CA 0.092 54.937 54.840 0.008 0.000 0.822 10 L CB 1.514 43.577 42.059 0.006 0.000 1.256 10 L HN 0.554 nan 8.230 nan 0.000 0.413 11 S N 3.089 118.796 115.700 0.012 0.000 2.571 11 S HA -0.067 4.403 4.470 -0.000 0.000 0.245 11 S C 1.758 176.369 174.600 0.018 0.000 0.976 11 S CA 0.937 59.146 58.200 0.015 0.000 0.954 11 S CB -0.338 62.869 63.200 0.011 0.000 0.756 11 S HN 0.845 nan 8.310 nan 0.000 0.535 12 A N 1.629 124.459 122.820 0.016 0.000 2.125 12 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 12 A C 1.973 179.574 177.584 0.028 0.000 1.156 12 A CA 1.009 53.056 52.037 0.017 0.000 0.671 12 A CB -0.619 18.387 19.000 0.010 0.000 0.794 12 A HN 0.585 nan 8.150 nan 0.000 0.459 13 L N -0.984 120.260 121.223 0.035 0.000 2.261 13 L HA -0.072 4.268 4.340 -0.000 0.000 0.216 13 L C 1.845 178.764 176.870 0.083 0.000 1.114 13 L CA 2.410 57.288 54.840 0.063 0.000 0.777 13 L CB -1.113 40.984 42.059 0.064 0.000 0.910 13 L HN 0.342 nan 8.230 nan 0.000 0.440 14 K N -0.022 120.409 120.400 0.051 0.000 2.089 14 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 14 K C 2.281 178.913 176.600 0.054 0.000 1.048 14 K CA 1.445 57.757 56.287 0.041 0.000 0.926 14 K CB -0.126 32.389 32.500 0.025 0.000 0.714 14 K HN 0.281 nan 8.250 nan 0.000 0.448 15 R N -0.023 120.513 120.500 0.059 0.000 2.139 15 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 15 R C 2.147 178.515 176.300 0.113 0.000 1.145 15 R CA 1.633 57.771 56.100 0.063 0.000 0.976 15 R CB -0.770 29.557 30.300 0.045 0.000 0.866 15 R HN 0.612 nan 8.270 nan 0.000 0.449 16 H N 0.285 119.357 119.070 0.003 0.000 2.276 16 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 16 H C 2.039 177.368 175.328 0.003 0.000 1.073 16 H CA 1.305 57.354 56.048 0.003 0.000 1.311 16 H CB 0.270 30.033 29.762 0.002 0.000 1.379 16 H HN 0.066 nan 8.280 nan 0.000 0.494 17 R N 0.275 120.760 120.500 -0.024 0.000 2.103 17 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 17 R C 2.621 178.893 176.300 -0.047 0.000 1.142 17 R CA 2.054 58.092 56.100 -0.103 0.000 0.960 17 R CB -0.148 30.119 30.300 -0.055 0.000 0.858 17 R HN 0.622 nan 8.270 nan 0.000 0.439 18 Q N -0.302 119.500 119.800 0.002 0.000 2.046 18 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 18 Q C 2.259 178.271 176.000 0.019 0.000 0.975 18 Q CA 1.450 57.259 55.803 0.010 0.000 0.836 18 Q CB -0.248 28.503 28.738 0.022 0.000 0.896 18 Q HN 0.203 nan 8.270 nan 0.000 0.428 19 S N 0.851 116.580 115.700 0.049 0.000 2.374 19 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 19 S C 1.942 176.570 174.600 0.046 0.000 1.037 19 S CA 1.001 59.242 58.200 0.068 0.000 1.024 19 S CB -0.206 63.075 63.200 0.135 0.000 0.861 19 S HN 0.268 nan 8.310 nan 0.000 0.456 20 L N 0.664 121.894 121.223 0.011 0.000 2.005 20 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 20 L C 2.722 179.583 176.870 -0.015 0.000 1.072 20 L CA 1.484 56.312 54.840 -0.020 0.000 0.744 20 L CB -0.520 41.479 42.059 -0.100 0.000 0.895 20 L HN 0.274 nan 8.230 nan 0.000 0.433 21 K N -0.052 120.336 120.400 -0.020 0.000 2.044 21 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 21 K C 2.237 178.836 176.600 -0.003 0.000 1.049 21 K CA 1.556 57.835 56.287 -0.013 0.000 0.927 21 K CB -0.177 32.316 32.500 -0.012 0.000 0.713 21 K HN 0.295 nan 8.250 nan 0.000 0.443 22 R N 0.453 120.956 120.500 0.005 0.000 2.070 22 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 22 R C 2.444 178.750 176.300 0.010 0.000 1.138 22 R CA 1.464 57.569 56.100 0.010 0.000 0.936 22 R CB -0.475 29.836 30.300 0.018 0.000 0.839 22 R HN 0.194 nan 8.270 nan 0.000 0.429 23 R N 0.946 121.455 120.500 0.015 0.000 2.190 23 R HA -0.239 4.101 4.340 -0.000 0.000 0.255 23 R C 2.170 178.475 176.300 0.008 0.000 1.143 23 R CA 1.924 58.033 56.100 0.016 0.000 0.965 23 R CB -0.427 29.886 30.300 0.021 0.000 0.889 23 R HN 0.245 nan 8.270 nan 0.000 0.448 24 L N 0.888 122.113 121.223 0.003 0.000 1.982 24 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 24 L C 2.396 179.265 176.870 -0.001 0.000 1.078 24 L CA 2.029 56.869 54.840 -0.000 0.000 0.749 24 L CB -1.299 40.757 42.059 -0.004 0.000 0.894 24 L HN 0.349 nan 8.230 nan 0.000 0.436 25 R N 0.505 121.003 120.500 -0.002 0.000 2.265 25 R HA -0.308 4.032 4.340 -0.000 0.000 0.256 25 R C 1.885 178.183 176.300 -0.004 0.000 1.120 25 R CA 2.956 59.054 56.100 -0.003 0.000 0.956 25 R CB -0.563 29.736 30.300 -0.002 0.000 0.925 25 R HN 0.852 nan 8.270 nan 0.000 0.448 26 N N -1.493 117.206 118.700 -0.003 0.000 2.409 26 N HA -0.068 4.672 4.740 -0.000 0.000 0.174 26 N C 1.619 177.127 175.510 -0.005 0.000 1.037 26 N CA -0.098 52.948 53.050 -0.006 0.000 0.898 26 N CB -0.015 38.469 38.487 -0.006 0.000 1.010 26 N HN -0.006 nan 8.380 nan 0.000 0.445 27 K N 1.120 121.520 120.400 -0.001 0.000 2.365 27 K HA 0.108 4.428 4.320 -0.000 0.000 0.199 27 K C 1.640 178.239 176.600 -0.002 0.000 1.045 27 K CA 0.701 56.988 56.287 0.000 0.000 0.962 27 K CB -0.076 32.426 32.500 0.003 0.000 0.759 27 K HN 0.349 nan 8.250 nan 0.000 0.469 28 A N 1.406 124.224 122.820 -0.003 0.000 1.975 28 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 28 A C 1.847 179.428 177.584 -0.006 0.000 1.170 28 A CA 1.076 53.110 52.037 -0.004 0.000 0.656 28 A CB -0.114 18.883 19.000 -0.004 0.000 0.821 28 A HN 0.383 nan 8.150 nan 0.000 0.449 29 K N -1.498 118.897 120.400 -0.008 0.000 2.356 29 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 29 K C 1.605 178.199 176.600 -0.011 0.000 1.037 29 K CA 0.377 56.658 56.287 -0.010 0.000 1.014 29 K CB 0.066 32.558 32.500 -0.014 0.000 0.815 29 K HN -0.000 nan 8.250 nan 0.000 0.507 30 K N 1.906 122.300 120.400 -0.009 0.000 2.057 30 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 30 K C 2.174 178.770 176.600 -0.006 0.000 1.050 30 K CA 1.882 58.164 56.287 -0.009 0.000 0.935 30 K CB -0.143 32.354 32.500 -0.006 0.000 0.715 30 K HN 0.368 nan 8.250 nan 0.000 0.439 31 S N -0.063 115.634 115.700 -0.005 0.000 2.414 31 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 31 S C 2.192 176.790 174.600 -0.005 0.000 1.022 31 S CA 0.806 59.004 58.200 -0.004 0.000 0.958 31 S CB -0.141 63.057 63.200 -0.003 0.000 0.797 31 S HN 0.241 nan 8.310 nan 0.000 0.493 32 A N 1.998 124.814 122.820 -0.006 0.000 2.070 32 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 32 A C 2.050 179.630 177.584 -0.007 0.000 1.159 32 A CA 1.213 53.246 52.037 -0.006 0.000 0.656 32 A CB -0.654 18.342 19.000 -0.007 0.000 0.800 32 A HN 0.521 nan 8.150 nan 0.000 0.453 33 I N -0.077 120.488 120.570 -0.008 0.000 2.353 33 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 33 I C 2.071 178.184 176.117 -0.006 0.000 1.119 33 I CA 1.207 62.502 61.300 -0.008 0.000 1.417 33 I CB -1.373 36.621 38.000 -0.010 0.000 1.078 33 I HN 0.343 nan 8.210 nan 0.000 0.421 34 K N 1.141 121.538 120.400 -0.005 0.000 1.968 34 K HA -0.131 4.189 4.320 -0.000 0.000 0.215 34 K C 2.072 178.670 176.600 -0.003 0.000 1.040 34 K CA 2.200 58.485 56.287 -0.003 0.000 0.959 34 K CB -0.895 31.603 32.500 -0.003 0.000 0.740 34 K HN 0.376 nan 8.250 nan 0.000 0.443 35 T N 1.051 115.604 114.554 -0.003 0.000 2.836 35 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 35 T C 1.737 176.436 174.700 -0.003 0.000 1.080 35 T CA 1.089 63.188 62.100 -0.003 0.000 1.128 35 T CB -0.187 68.680 68.868 -0.003 0.000 0.839 35 T HN 0.030 nan 8.240 nan 0.000 0.507 36 L N 0.896 122.117 121.223 -0.003 0.000 2.071 36 L HA 0.132 4.471 4.340 -0.000 0.000 0.201 36 L C 2.714 179.582 176.870 -0.003 0.000 1.076 36 L CA 1.688 56.526 54.840 -0.004 0.000 0.755 36 L CB -1.255 40.801 42.059 -0.005 0.000 0.915 36 L HN 0.327 nan 8.230 nan 0.000 0.445 37 S N 0.389 116.087 115.700 -0.004 0.000 2.387 37 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 37 S C 1.819 176.418 174.600 -0.002 0.000 1.035 37 S CA 1.654 59.852 58.200 -0.003 0.000 1.014 37 S CB -0.167 63.031 63.200 -0.003 0.000 0.836 37 S HN 0.393 nan 8.310 nan 0.000 0.466 38 K N 1.175 121.574 120.400 -0.002 0.000 2.026 38 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 38 K C 2.219 178.818 176.600 -0.002 0.000 1.048 38 K CA 1.079 57.365 56.287 -0.002 0.000 0.929 38 K CB -0.147 32.352 32.500 -0.002 0.000 0.713 38 K HN 0.192 nan 8.250 nan 0.000 0.439 39 K N 0.580 120.979 120.400 -0.002 0.000 2.113 39 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 39 K C 1.990 178.589 176.600 -0.002 0.000 1.047 39 K CA 1.384 57.670 56.287 -0.002 0.000 0.928 39 K CB -0.066 32.432 32.500 -0.002 0.000 0.716 39 K HN 0.196 nan 8.250 nan 0.000 0.446 40 A N 1.690 124.509 122.820 -0.002 0.000 1.832 40 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 40 A C 2.023 179.607 177.584 -0.001 0.000 1.204 40 A CA 1.383 53.419 52.037 -0.002 0.000 0.606 40 A CB -0.780 18.218 19.000 -0.002 0.000 0.849 40 A HN 0.473 nan 8.150 nan 0.000 0.445 41 I N -1.674 118.895 120.570 -0.001 0.000 2.761 41 I HA -0.282 3.888 4.170 -0.000 0.000 0.266 41 I C 2.169 178.286 176.117 -0.001 0.000 1.239 41 I CA 2.154 63.453 61.300 -0.001 0.000 1.451 41 I CB -0.549 37.450 38.000 -0.001 0.000 1.096 41 I HN 0.398 nan 8.210 nan 0.000 0.465 42 Q N 2.328 122.127 119.800 -0.001 0.000 1.969 42 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 42 Q C 2.150 178.150 176.000 -0.001 0.000 0.978 42 Q CA 1.888 57.691 55.803 -0.001 0.000 0.830 42 Q CB -0.437 28.301 28.738 -0.001 0.000 0.896 42 Q HN 0.658 nan 8.270 nan 0.000 0.431 43 L N 0.146 121.369 121.223 -0.001 0.000 2.141 43 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 43 L C 2.471 179.341 176.870 -0.001 0.000 1.094 43 L CA 0.781 55.620 54.840 -0.001 0.000 0.763 43 L CB -1.013 41.045 42.059 -0.001 0.000 0.908 43 L HN 0.299 nan 8.230 nan 0.000 0.437 44 A N 0.078 122.898 122.820 -0.001 0.000 1.903 44 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 44 A C 2.377 179.960 177.584 -0.001 0.000 1.191 44 A CA 2.292 54.328 52.037 -0.001 0.000 0.638 44 A CB -0.575 18.424 19.000 -0.001 0.000 0.823 44 A HN 0.477 nan 8.150 nan 0.000 0.451 45 Q N -0.271 119.529 119.800 -0.001 0.000 2.250 45 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 45 Q C 1.407 177.406 176.000 -0.000 0.000 0.941 45 Q CA 1.277 57.079 55.803 -0.000 0.000 0.872 45 Q CB -0.174 28.564 28.738 -0.000 0.000 0.965 45 Q HN 0.782 nan 8.270 nan 0.000 0.480 46 E N 0.484 120.683 120.200 -0.000 0.000 2.381 46 E HA 0.079 4.429 4.350 -0.000 0.000 0.198 46 E C -0.298 176.302 176.600 -0.000 0.000 1.204 46 E CA 0.273 56.673 56.400 -0.000 0.000 0.998 46 E CB -0.957 28.743 29.700 -0.001 0.000 1.080 46 E HN 0.484 nan 8.360 nan 0.000 0.481 47 G N 2.048 110.848 108.800 -0.000 0.000 2.345 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.205 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.205 47 G C -0.115 174.785 174.900 -0.000 0.000 0.534 47 G CA 0.571 45.671 45.100 -0.000 0.000 0.968 47 G HN 0.239 nan 8.290 nan 0.000 0.330 48 K N 0.672 121.071 120.400 -0.001 0.000 1.911 48 K HA 0.896 5.216 4.320 -0.000 0.000 0.312 48 K C 1.051 177.650 176.600 -0.001 0.000 0.948 48 K CA 0.508 56.795 56.287 -0.001 0.000 0.568 48 K CB 0.229 32.729 32.500 -0.001 0.000 3.466 48 K HN 1.530 nan 8.250 nan 0.000 1.230 49 A N 0.517 123.337 122.820 -0.001 0.000 3.435 49 A HA -0.054 4.266 4.320 -0.000 0.000 0.109 49 A C 1.461 179.044 177.584 -0.001 0.000 1.331 49 A CA 0.851 52.888 52.037 -0.001 0.000 1.444 49 A CB -0.680 18.320 19.000 -0.001 0.000 1.232 49 A HN 0.509 nan 8.150 nan 0.000 0.553 50 E N 1.403 121.603 120.200 -0.001 0.000 2.001 50 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 50 E C 1.673 178.272 176.600 -0.001 0.000 0.994 50 E CA 1.493 57.892 56.400 -0.001 0.000 0.815 50 E CB -0.790 28.909 29.700 -0.001 0.000 0.770 50 E HN 0.779 nan 8.360 nan 0.000 0.453 51 E N 1.531 121.730 120.200 -0.001 0.000 2.187 51 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 51 E C 2.151 178.750 176.600 -0.001 0.000 1.004 51 E CA 1.300 57.699 56.400 -0.001 0.000 0.813 51 E CB -0.361 29.338 29.700 -0.001 0.000 0.736 51 E HN 0.370 nan 8.360 nan 0.000 0.468 52 A N 1.347 124.167 122.820 -0.001 0.000 1.908 52 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 52 A C 2.244 179.827 177.584 -0.001 0.000 1.181 52 A CA 1.663 53.700 52.037 -0.001 0.000 0.627 52 A CB -0.565 18.435 19.000 -0.001 0.000 0.818 52 A HN 0.300 nan 8.150 nan 0.000 0.445 53 L N -1.198 120.024 121.223 -0.001 0.000 2.130 53 L HA -0.035 4.305 4.340 -0.000 0.000 0.200 53 L C 2.431 179.300 176.870 -0.002 0.000 1.075 53 L CA 1.356 56.195 54.840 -0.001 0.000 0.768 53 L CB -0.465 41.593 42.059 -0.001 0.000 0.933 53 L HN 0.438 nan 8.230 nan 0.000 0.451 54 K N 0.597 120.996 120.400 -0.002 0.000 2.148 54 K HA -0.279 4.041 4.320 -0.000 0.000 0.213 54 K C 1.999 178.598 176.600 -0.002 0.000 1.050 54 K CA 1.907 58.193 56.287 -0.002 0.000 0.932 54 K CB -0.063 32.436 32.500 -0.002 0.000 0.717 54 K HN 0.165 nan 8.250 nan 0.000 0.462 55 I N 0.953 121.522 120.570 -0.002 0.000 2.277 55 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 55 I C 2.521 178.636 176.117 -0.003 0.000 1.094 55 I CA 1.173 62.471 61.300 -0.003 0.000 1.393 55 I CB -1.003 36.995 38.000 -0.002 0.000 1.078 55 I HN 0.462 nan 8.210 nan 0.000 0.417 56 M N 0.753 120.351 119.600 -0.003 0.000 2.106 56 M HA -0.301 4.179 4.480 -0.000 0.000 0.259 56 M C 2.485 178.783 176.300 -0.003 0.000 1.068 56 M CA 1.917 57.216 55.300 -0.003 0.000 1.100 56 M CB -0.246 32.352 32.600 -0.002 0.000 1.351 56 M HN 0.111 nan 8.290 nan 0.000 0.404 57 R N 0.537 121.036 120.500 -0.003 0.000 2.073 57 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 57 R C 2.162 178.460 176.300 -0.004 0.000 1.134 57 R CA 2.206 58.304 56.100 -0.003 0.000 0.952 57 R CB -0.330 29.969 30.300 -0.003 0.000 0.850 57 R HN 0.255 nan 8.270 nan 0.000 0.433 58 K N 0.464 120.861 120.400 -0.004 0.000 2.211 58 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 58 K C 1.652 178.248 176.600 -0.006 0.000 1.050 58 K CA 1.524 57.808 56.287 -0.005 0.000 0.945 58 K CB -0.236 32.262 32.500 -0.004 0.000 0.732 58 K HN 0.316 nan 8.250 nan 0.000 0.451 59 A N 0.877 123.694 122.820 -0.005 0.000 1.873 59 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 59 A C 2.192 179.772 177.584 -0.007 0.000 1.186 59 A CA 1.662 53.696 52.037 -0.006 0.000 0.616 59 A CB -0.711 18.286 19.000 -0.005 0.000 0.823 59 A HN 0.597 nan 8.150 nan 0.000 0.442 60 E N -0.231 119.965 120.200 -0.006 0.000 2.058 60 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 60 E C 2.185 178.780 176.600 -0.009 0.000 0.997 60 E CA 1.509 57.905 56.400 -0.007 0.000 0.801 60 E CB -0.254 29.443 29.700 -0.005 0.000 0.746 60 E HN 0.509 nan 8.360 nan 0.000 0.450 61 S N -0.057 115.638 115.700 -0.008 0.000 2.374 61 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 61 S C 1.995 176.588 174.600 -0.013 0.000 1.037 61 S CA 1.319 59.514 58.200 -0.009 0.000 1.024 61 S CB -0.286 62.909 63.200 -0.008 0.000 0.861 61 S HN 0.347 nan 8.310 nan 0.000 0.456 62 L N 0.643 121.858 121.223 -0.012 0.000 2.141 62 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 62 L C 2.234 179.092 176.870 -0.020 0.000 1.094 62 L CA 0.863 55.694 54.840 -0.015 0.000 0.763 62 L CB -0.462 41.589 42.059 -0.012 0.000 0.908 62 L HN 0.374 nan 8.230 nan 0.000 0.437 63 I N -0.019 120.540 120.570 -0.018 0.000 2.133 63 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 63 I C 1.993 178.092 176.117 -0.030 0.000 1.074 63 I CA 1.489 62.776 61.300 -0.022 0.000 1.342 63 I CB -0.498 37.493 38.000 -0.015 0.000 1.053 63 I HN 0.195 nan 8.210 nan 0.000 0.404 64 D N 1.093 121.478 120.400 -0.025 0.000 2.158 64 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 64 D C 2.145 178.421 176.300 -0.041 0.000 0.995 64 D CA 1.028 55.011 54.000 -0.028 0.000 0.846 64 D CB -0.186 40.604 40.800 -0.017 0.000 0.941 64 D HN 0.137 nan 8.370 nan 0.000 0.456 65 K N 0.334 120.713 120.400 -0.035 0.000 2.103 65 K HA -0.015 4.304 4.320 -0.000 0.000 0.207 65 K C 1.934 178.499 176.600 -0.058 0.000 1.048 65 K CA 1.052 57.316 56.287 -0.038 0.000 0.930 65 K CB -0.283 32.200 32.500 -0.027 0.000 0.716 65 K HN 0.167 nan 8.250 nan 0.000 0.444 66 A N 0.727 123.509 122.820 -0.063 0.000 2.167 66 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 66 A C 2.221 179.718 177.584 -0.145 0.000 1.151 66 A CA 1.222 53.210 52.037 -0.082 0.000 0.735 66 A CB -0.217 18.748 19.000 -0.058 0.000 0.802 66 A HN 0.260 nan 8.150 nan 0.000 0.467 67 A N 0.826 123.560 122.820 -0.144 0.000 1.855 67 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 67 A C 2.061 179.400 177.584 -0.409 0.000 1.191 67 A CA 1.698 53.605 52.037 -0.217 0.000 0.613 67 A CB -0.466 18.472 19.000 -0.103 0.000 0.829 67 A HN 0.509 nan 8.150 nan 0.000 0.442 68 K N -0.186 120.082 120.400 -0.221 0.000 2.032 68 K HA -0.130 4.190 4.320 -0.000 0.000 0.218 68 K C 1.409 177.867 176.600 -0.238 0.000 1.054 68 K CA 1.014 57.207 56.287 -0.156 0.000 0.941 68 K CB -0.881 31.584 32.500 -0.057 0.000 0.720 68 K HN 0.475 nan 8.250 nan 0.000 0.449 69 G N 0.233 108.914 108.800 -0.198 0.000 2.684 69 G HA2 0.019 3.979 3.960 -0.000 0.000 0.255 69 G HA3 0.019 3.979 3.960 -0.000 0.000 0.255 69 G C -0.337 174.458 174.900 -0.176 0.000 1.219 69 G CA -0.541 44.492 45.100 -0.111 0.000 0.901 69 G HN 0.124 nan 8.290 nan 0.000 0.548 70 S N 0.127 115.855 115.700 0.047 0.000 3.811 70 S HA 0.220 4.690 4.470 -0.000 0.000 0.205 70 S C 0.984 175.619 174.600 0.059 0.000 1.445 70 S CA -0.167 58.135 58.200 0.170 0.000 1.097 70 S CB -0.065 63.223 63.200 0.147 0.000 1.350 70 S HN 0.611 nan 8.310 nan 0.000 0.471 71 T N 0.866 115.404 114.554 -0.027 0.000 3.478 71 T HA 0.286 4.636 4.350 -0.000 0.000 0.223 71 T C 0.969 175.659 174.700 -0.016 0.000 0.958 71 T CA -0.146 61.940 62.100 -0.023 0.000 1.324 71 T CB -0.025 68.814 68.868 -0.048 0.000 1.262 71 T HN 0.270 nan 8.240 nan 0.000 0.379 72 L N 1.809 122.996 121.223 -0.060 0.000 2.848 72 L HA 0.278 4.618 4.340 -0.000 0.000 0.240 72 L C 0.209 177.076 176.870 -0.005 0.000 1.232 72 L CA -0.290 54.534 54.840 -0.026 0.000 1.031 72 L CB -0.224 41.815 42.059 -0.033 0.000 1.338 72 L HN 0.408 nan 8.230 nan 0.000 0.509 73 H N 2.736 121.807 119.070 0.002 0.000 3.058 73 H HA 0.031 4.587 4.556 0.000 0.000 0.347 73 H C 0.109 175.438 175.328 0.002 0.000 1.087 73 H CA 0.872 56.921 56.048 0.002 0.000 1.375 73 H CB 0.608 30.371 29.762 0.002 0.000 1.312 73 H HN 0.083 nan 8.280 nan 0.000 0.607 74 K N -0.022 120.489 120.400 0.185 0.000 5.816 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.946 74 K C 0.733 177.368 176.600 0.059 0.000 2.373 74 K CA 0.544 56.885 56.287 0.090 0.000 1.325 74 K CB -0.961 31.576 32.500 0.063 0.000 2.481 74 K HN 0.928 nan 8.250 nan 0.000 0.258 75 N N 0.688 119.411 118.700 0.038 0.000 2.617 75 N HA -0.023 4.717 4.740 -0.000 0.000 0.198 75 N C 1.091 176.613 175.510 0.020 0.000 1.317 75 N CA 1.073 54.138 53.050 0.025 0.000 0.892 75 N CB -0.087 38.411 38.487 0.018 0.000 1.041 75 N HN 0.528 nan 8.380 nan 0.000 0.450 76 A N 1.052 123.887 122.820 0.025 0.000 1.873 76 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 76 A C 2.454 180.043 177.584 0.009 0.000 1.186 76 A CA 1.589 53.637 52.037 0.018 0.000 0.616 76 A CB -0.892 18.123 19.000 0.024 0.000 0.823 76 A HN 0.461 nan 8.150 nan 0.000 0.442 77 A N -0.346 122.477 122.820 0.005 0.000 2.015 77 A HA 0.242 4.562 4.320 -0.000 0.000 0.219 77 A C 2.408 179.991 177.584 -0.001 0.000 1.163 77 A CA 1.801 53.834 52.037 -0.005 0.000 0.646 77 A CB -0.790 18.199 19.000 -0.018 0.000 0.806 77 A HN 0.952 nan 8.150 nan 0.000 0.448 78 A N -0.240 122.583 122.820 0.005 0.000 1.873 78 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 78 A C 2.216 179.803 177.584 0.004 0.000 1.186 78 A CA 1.501 53.541 52.037 0.005 0.000 0.616 78 A CB -0.505 18.501 19.000 0.009 0.000 0.823 78 A HN 0.492 nan 8.150 nan 0.000 0.442 79 R N -0.687 119.816 120.500 0.005 0.000 2.159 79 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 79 R C 2.160 178.461 176.300 0.002 0.000 1.131 79 R CA 1.165 57.267 56.100 0.004 0.000 0.982 79 R CB -0.131 30.173 30.300 0.006 0.000 0.868 79 R HN 0.370 nan 8.270 nan 0.000 0.453 80 R N 0.318 120.818 120.500 0.001 0.000 2.115 80 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 80 R C 1.945 178.244 176.300 -0.001 0.000 1.100 80 R CA 1.195 57.295 56.100 -0.001 0.000 0.980 80 R CB -0.097 30.201 30.300 -0.003 0.000 0.875 80 R HN 0.279 nan 8.270 nan 0.000 0.445 81 K N 0.644 121.044 120.400 -0.001 0.000 2.021 81 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 81 K C 2.011 178.611 176.600 0.000 0.000 1.047 81 K CA 1.469 57.755 56.287 -0.001 0.000 0.943 81 K CB -0.178 32.322 32.500 -0.001 0.000 0.725 81 K HN 0.117 nan 8.250 nan 0.000 0.439 82 S N 1.103 116.803 115.700 0.001 0.000 2.528 82 S HA -0.122 4.348 4.470 -0.000 0.000 0.244 82 S C 1.645 176.246 174.600 0.001 0.000 0.982 82 S CA 0.972 59.173 58.200 0.001 0.000 0.953 82 S CB -0.229 62.972 63.200 0.002 0.000 0.754 82 S HN 0.245 nan 8.310 nan 0.000 0.529 83 R N -1.083 119.418 120.500 0.001 0.000 2.310 83 R HA 0.382 4.722 4.340 -0.000 0.000 0.199 83 R C 1.974 178.274 176.300 -0.000 0.000 0.891 83 R CA -0.105 55.995 56.100 0.001 0.000 1.060 83 R CB -0.289 30.012 30.300 0.001 0.000 1.188 83 R HN 0.231 nan 8.270 nan 0.000 0.607 84 L N 2.004 123.227 121.223 -0.001 0.000 2.007 84 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 84 L C 2.004 178.874 176.870 -0.001 0.000 1.073 84 L CA 2.061 56.901 54.840 -0.001 0.000 0.744 84 L CB -0.477 41.581 42.059 -0.002 0.000 0.898 84 L HN 0.226 nan 8.230 nan 0.000 0.435 85 M N -1.975 117.624 119.600 -0.001 0.000 2.659 85 M HA -0.005 4.475 4.480 -0.000 0.000 0.243 85 M C 1.784 178.084 176.300 -0.000 0.000 1.111 85 M CA 0.958 56.257 55.300 -0.001 0.000 1.070 85 M CB -0.431 32.169 32.600 -0.001 0.000 1.525 85 M HN 0.115 nan 8.290 nan 0.000 0.517 86 R N 1.012 121.512 120.500 -0.000 0.000 2.223 86 R HA 0.038 4.378 4.340 -0.000 0.000 0.198 86 R C 1.776 178.076 176.300 0.000 0.000 0.984 86 R CA 0.633 56.733 56.100 0.000 0.000 1.018 86 R CB 0.301 30.601 30.300 0.001 0.000 0.945 86 R HN 0.277 nan 8.270 nan 0.000 0.479 87 K N -0.034 120.366 120.400 -0.000 0.000 2.063 87 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 87 K C 1.758 178.358 176.600 -0.000 0.000 1.039 87 K CA 1.105 57.392 56.287 -0.000 0.000 0.957 87 K CB -0.223 32.276 32.500 -0.000 0.000 0.764 87 K HN -0.059 nan 8.250 nan 0.000 0.447 88 V N 1.801 121.714 119.914 -0.000 0.000 2.380 88 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 88 V C 2.528 178.622 176.094 -0.000 0.000 1.063 88 V CA 2.186 64.486 62.300 -0.001 0.000 1.055 88 V CB -0.576 31.247 31.823 -0.001 0.000 0.657 88 V HN 0.357 nan 8.190 nan 0.000 0.455 89 R N -0.100 120.399 120.500 -0.000 0.000 2.080 89 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 89 R C 2.481 178.781 176.300 -0.000 0.000 1.137 89 R CA 2.180 58.280 56.100 -0.000 0.000 0.943 89 R CB -0.211 30.089 30.300 0.000 0.000 0.846 89 R HN 0.641 nan 8.270 nan 0.000 0.431 90 Q N 0.151 119.951 119.800 0.000 0.000 2.079 90 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 90 Q C 2.319 178.319 176.000 -0.000 0.000 0.974 90 Q CA 1.500 57.303 55.803 0.000 0.000 0.840 90 Q CB -0.118 28.620 28.738 0.000 0.000 0.898 90 Q HN 0.367 nan 8.270 nan 0.000 0.430 91 L N 0.294 121.517 121.223 -0.000 0.000 1.994 91 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 91 L C 2.408 179.278 176.870 -0.000 0.000 1.071 91 L CA 1.126 55.966 54.840 -0.000 0.000 0.745 91 L CB -0.570 41.488 42.059 -0.000 0.000 0.892 91 L HN 0.252 nan 8.230 nan 0.000 0.431 92 L N -0.151 121.072 121.223 -0.000 0.000 1.973 92 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 92 L C 2.738 179.608 176.870 -0.000 0.000 1.073 92 L CA 1.381 56.221 54.840 -0.000 0.000 0.746 92 L CB -0.698 41.361 42.059 -0.000 0.000 0.891 92 L HN 0.396 nan 8.230 nan 0.000 0.433 93 E N 1.465 121.665 120.200 -0.000 0.000 2.455 93 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 93 E C 0.937 177.537 176.600 -0.000 0.000 1.045 93 E CA 0.911 57.312 56.400 -0.000 0.000 0.872 93 E CB 0.023 29.723 29.700 0.000 0.000 0.792 93 E HN 0.390 nan 8.360 nan 0.000 0.542 94 A N 0.879 123.699 122.820 -0.000 0.000 3.033 94 A HA 0.491 4.811 4.320 -0.000 0.000 0.250 94 A C 0.462 178.046 177.584 -0.000 0.000 1.633 94 A CA 0.561 52.598 52.037 -0.000 0.000 1.290 94 A CB -0.982 18.018 19.000 -0.000 0.000 1.048 94 A HN 0.688 nan 8.150 nan 0.000 0.648 95 A N -1.282 121.538 122.820 -0.000 0.000 2.598 95 A HA 0.340 4.660 4.320 -0.000 0.000 0.261 95 A C 0.931 178.515 177.584 -0.000 0.000 1.326 95 A CA 0.608 52.645 52.037 -0.000 0.000 0.710 95 A CB -1.273 17.727 19.000 -0.000 0.000 1.147 95 A HN 2.258 nan 8.150 nan 0.000 0.337 96 G N -0.544 108.256 108.800 -0.000 0.000 4.616 96 G HA2 0.672 4.632 3.960 -0.000 0.000 0.214 96 G HA3 0.672 4.632 3.960 -0.000 0.000 0.214 96 G C 0.607 175.507 174.900 -0.000 0.000 0.653 96 G CA 1.768 46.868 45.100 -0.000 0.000 0.816 96 G HN 2.967 nan 8.290 nan 0.000 0.601 97 A N 0.470 123.290 122.820 -0.000 0.000 2.507 97 A HA 0.099 4.419 4.320 -0.000 0.000 0.684 97 A C -0.420 177.164 177.584 -0.000 0.000 0.218 97 A CA 0.675 52.712 52.037 -0.000 0.000 0.164 97 A CB -0.699 18.300 19.000 -0.000 0.000 3.954 97 A HN 0.464 nan 8.150 nan 0.000 0.547 98 P HA 0.025 nan 4.420 nan 0.000 0.228 98 P C 1.234 178.534 177.300 -0.000 0.000 1.151 98 P CA 1.251 64.351 63.100 -0.000 0.000 0.770 98 P CB -0.437 31.263 31.700 -0.000 0.000 0.786 99 L N -2.229 118.994 121.223 -0.000 0.000 6.482 99 L HA -0.270 4.070 4.340 -0.000 0.000 0.059 99 L C 0.893 177.763 176.870 -0.000 0.000 1.496 99 L CA 0.393 55.233 54.840 -0.000 0.000 1.820 99 L CB -2.046 40.013 42.059 -0.000 0.000 2.549 99 L HN -0.083 nan 8.230 nan 0.000 0.995 100 I N 0.549 121.118 120.570 -0.000 0.000 3.221 100 I HA -0.086 4.084 4.170 -0.000 0.000 0.337 100 I C 1.178 177.294 176.117 -0.001 0.000 1.175 100 I CA 1.487 62.787 61.300 -0.001 0.000 1.488 100 I CB -0.506 37.493 38.000 -0.001 0.000 1.280 100 I HN 0.479 nan 8.210 nan 0.000 0.533 101 G N 4.862 113.662 108.800 -0.001 0.000 2.351 101 G HA2 0.566 4.526 3.960 -0.000 0.000 0.287 101 G HA3 0.566 4.526 3.960 -0.000 0.000 0.287 101 G C 0.207 175.106 174.900 -0.001 0.000 1.159 101 G CA 0.112 45.212 45.100 -0.001 0.000 0.929 101 G HN 0.988 nan 8.290 nan 0.000 0.435 102 G N 0.749 109.548 108.800 -0.001 0.000 3.262 102 G HA2 0.505 4.465 3.960 -0.000 0.000 0.229 102 G HA3 0.505 4.465 3.960 -0.000 0.000 0.229 102 G C 1.132 176.031 174.900 -0.001 0.000 1.280 102 G CA 0.177 45.276 45.100 -0.001 0.000 0.951 102 G HN 0.864 nan 8.290 nan 0.000 0.589 103 G N -0.861 107.939 108.800 -0.001 0.000 2.564 103 G HA2 0.055 4.015 3.960 -0.000 0.000 0.217 103 G HA3 0.055 4.015 3.960 -0.000 0.000 0.217 103 G C 0.663 175.562 174.900 -0.001 0.000 1.120 103 G CA 0.626 45.725 45.100 -0.001 0.000 0.752 103 G HN 0.479 nan 8.290 nan 0.000 0.558 104 L N 0.693 121.916 121.223 -0.001 0.000 2.334 104 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 104 L C 0.325 177.195 176.870 -0.000 0.000 1.036 104 L CA -0.862 53.977 54.840 -0.000 0.000 0.807 104 L CB 1.836 43.895 42.059 -0.000 0.000 1.231 104 L HN 0.005 nan 8.230 nan 0.000 0.438 105 S N 3.786 119.486 115.700 -0.000 0.000 3.363 105 S HA 0.535 5.005 4.470 -0.000 0.000 0.267 105 S C 0.481 175.082 174.600 0.000 0.000 1.288 105 S CA -0.440 57.760 58.200 0.000 0.000 0.948 105 S CB 0.358 63.558 63.200 0.000 0.000 1.397 105 S HN 0.882 nan 8.310 nan 0.000 0.493 106 A N 0.000 122.820 122.820 0.000 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 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486