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 2guo_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.613 32.600 0.021 0.000 1.302 1 I N 3.258 123.823 120.570 -0.009 0.000 2.752 1 I HA -0.030 4.139 4.170 -0.001 0.000 0.289 1 I C -0.234 175.927 176.117 0.074 0.000 1.197 1 I CA 0.865 62.162 61.300 -0.005 0.000 1.432 1 I CB 0.227 38.164 38.000 -0.104 0.000 1.359 1 I HN 0.527 nan 8.210 nan 0.000 0.571 2 Q N 7.055 126.920 119.800 0.107 0.000 2.347 2 Q HA 0.587 4.926 4.340 -0.001 0.000 0.271 2 Q C -1.127 174.991 176.000 0.197 0.000 1.064 2 Q CA -0.933 54.988 55.803 0.197 0.000 0.800 2 Q CB 2.863 31.698 28.738 0.161 0.000 1.304 2 Q HN 0.548 nan 8.270 nan 0.000 0.438 3 R N 0.918 121.582 120.500 0.275 0.000 2.621 3 R HA 0.464 4.803 4.340 -0.001 0.000 0.292 3 R C -0.857 175.554 176.300 0.185 0.000 0.969 3 R CA -0.680 55.543 56.100 0.204 0.000 0.887 3 R CB 2.073 32.490 30.300 0.194 0.000 1.180 3 R HN 0.478 nan 8.270 nan 0.000 0.450 4 T N 4.708 119.331 114.554 0.116 0.000 2.884 4 T HA 0.166 4.515 4.350 -0.001 0.000 0.298 4 T C -2.115 172.590 174.700 0.007 0.000 0.998 4 T CA -1.129 60.999 62.100 0.046 0.000 1.124 4 T CB 0.670 69.573 68.868 0.058 0.000 0.931 4 T HN 0.315 nan 8.240 nan 0.000 0.531 5 P HA 0.247 nan 4.420 nan 0.000 0.271 5 P C -0.683 176.615 177.300 -0.005 0.000 1.216 5 P CA -0.550 62.515 63.100 -0.058 0.000 0.771 5 P CB 0.568 32.082 31.700 -0.311 0.000 0.864 6 K N 3.439 123.865 120.400 0.044 0.000 2.234 6 K HA 0.471 4.791 4.320 -0.001 0.000 0.277 6 K C -0.054 176.569 176.600 0.038 0.000 1.038 6 K CA -0.340 55.973 56.287 0.043 0.000 0.888 6 K CB 0.156 32.693 32.500 0.060 0.000 1.091 6 K HN 0.410 nan 8.250 nan 0.000 0.467 7 I N 3.000 123.598 120.570 0.047 0.000 2.378 7 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 7 I C -0.179 176.017 176.117 0.131 0.000 0.992 7 I CA -0.632 60.708 61.300 0.066 0.000 1.154 7 I CB 1.565 39.582 38.000 0.029 0.000 1.315 7 I HN 0.285 nan 8.210 nan 0.000 0.448 8 Q N 5.424 125.358 119.800 0.223 0.000 2.337 8 Q HA 0.665 5.005 4.340 -0.001 0.000 0.270 8 Q C -1.416 174.834 176.000 0.417 0.000 1.043 8 Q CA -0.889 55.097 55.803 0.305 0.000 0.794 8 Q CB 3.483 32.413 28.738 0.320 0.000 1.281 8 Q HN 0.388 nan 8.270 nan 0.000 0.446 9 V N 3.408 123.557 119.914 0.392 0.000 2.487 9 V HA 0.629 4.749 4.120 -0.001 0.000 0.298 9 V C -1.153 175.220 176.094 0.466 0.000 1.028 9 V CA -0.727 61.758 62.300 0.309 0.000 0.860 9 V CB 0.527 32.478 31.823 0.214 0.000 0.991 9 V HN 0.766 nan 8.190 nan 0.000 0.427 10 Y N 1.578 121.944 120.300 0.109 0.000 2.677 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 10 Y C -0.315 175.580 175.900 -0.008 0.000 1.196 10 Y CA -1.294 56.930 58.100 0.205 0.000 1.059 10 Y CB 0.902 39.473 38.460 0.185 0.000 1.315 10 Y HN 0.546 nan 8.280 nan 0.000 0.455 11 S N 1.128 116.976 115.700 0.247 0.000 2.616 11 S HA 0.404 4.874 4.470 -0.001 0.000 0.277 11 S C 0.896 175.605 174.600 0.182 0.000 1.234 11 S CA -0.471 57.796 58.200 0.112 0.000 1.028 11 S CB 2.078 65.487 63.200 0.348 0.000 0.988 11 S HN 1.026 nan 8.310 nan 0.000 0.522 12 R N 0.823 121.354 120.500 0.052 0.000 2.083 12 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 12 R C 0.090 176.266 176.300 -0.208 0.000 1.137 12 R CA 1.408 57.438 56.100 -0.117 0.000 0.951 12 R CB -0.160 29.963 30.300 -0.295 0.000 0.851 12 R HN 0.781 nan 8.270 nan 0.000 0.434 13 H N -0.808 118.369 119.070 0.178 0.000 2.670 13 H HA 0.345 4.901 4.556 -0.001 0.000 0.361 13 H C -2.358 173.075 175.328 0.175 0.000 1.169 13 H CA -2.899 53.236 56.048 0.144 0.000 1.198 13 H CB 1.372 31.202 29.762 0.113 0.000 1.700 13 H HN 0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.038 nan 4.420 nan 0.000 0.263 14 P C -0.569 176.860 177.300 0.214 0.000 1.195 14 P CA 0.088 63.319 63.100 0.217 0.000 0.762 14 P CB 0.247 32.034 31.700 0.146 0.000 0.799 15 A N 3.464 126.440 122.820 0.261 0.000 2.388 15 A HA 0.357 4.677 4.320 -0.001 0.000 0.257 15 A C 0.227 177.897 177.584 0.143 0.000 1.095 15 A CA -0.039 52.153 52.037 0.258 0.000 0.791 15 A CB -0.052 19.249 19.000 0.502 0.000 1.029 15 A HN 0.604 nan 8.150 nan 0.000 0.489 16 E N 2.791 123.038 120.200 0.078 0.000 2.274 16 E HA 0.218 4.568 4.350 -0.001 0.000 0.269 16 E C -1.222 175.385 176.600 0.011 0.000 0.891 16 E CA -0.871 55.553 56.400 0.040 0.000 0.784 16 E CB 0.833 30.547 29.700 0.022 0.000 1.225 16 E HN 0.635 nan 8.360 nan 0.000 0.412 17 N N 2.500 121.214 118.700 0.023 0.000 2.411 17 N HA 0.159 4.898 4.740 -0.001 0.000 0.261 17 N C 0.884 176.387 175.510 -0.012 0.000 1.248 17 N CA 1.761 54.819 53.050 0.014 0.000 0.885 17 N CB 1.093 39.597 38.487 0.030 0.000 1.062 17 N HN 0.911 nan 8.380 nan 0.000 0.471 18 G N 1.224 110.004 108.800 -0.034 0.000 2.194 18 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.236 18 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.236 18 G C 0.220 175.085 174.900 -0.060 0.000 0.987 18 G CA 0.080 45.157 45.100 -0.038 0.000 0.635 18 G HN 0.595 nan 8.290 nan 0.000 0.520 19 K N 1.523 121.874 120.400 -0.081 0.000 2.274 19 K HA 0.583 4.902 4.320 -0.001 0.000 0.262 19 K C 0.875 177.389 176.600 -0.143 0.000 0.961 19 K CA 0.106 56.341 56.287 -0.086 0.000 0.833 19 K CB 1.085 33.551 32.500 -0.057 0.000 1.102 19 K HN 0.398 nan 8.250 nan 0.000 0.436 20 S N 3.123 118.748 115.700 -0.126 0.000 2.579 20 S HA 0.230 4.700 4.470 -0.001 0.000 0.275 20 S C 0.039 174.566 174.600 -0.121 0.000 1.345 20 S CA -0.344 57.755 58.200 -0.169 0.000 1.031 20 S CB 0.823 63.947 63.200 -0.126 0.000 0.892 20 S HN 0.764 nan 8.310 nan 0.000 0.529 21 N N -0.210 118.389 118.700 -0.168 0.000 3.378 21 N HA 0.511 5.250 4.740 -0.001 0.000 0.294 21 N C -2.237 173.311 175.510 0.064 0.000 1.544 21 N CA -0.711 52.367 53.050 0.047 0.000 0.872 21 N CB 0.973 39.414 38.487 -0.078 0.000 1.670 21 N HN 0.612 nan 8.380 nan 0.000 0.551 22 F N 0.809 120.905 119.950 0.243 0.000 2.547 22 F HA 0.515 5.041 4.527 -0.000 0.000 0.316 22 F C -0.217 175.532 175.800 -0.084 0.000 1.121 22 F CA -0.723 57.358 58.000 0.134 0.000 0.911 22 F CB 1.660 40.663 39.000 0.007 0.000 1.179 22 F HN 0.240 nan 8.300 nan 0.000 0.443 23 L N 4.864 125.877 121.223 -0.349 0.000 2.275 23 L HA 0.530 4.869 4.340 -0.001 0.000 0.288 23 L C -0.893 175.704 176.870 -0.455 0.000 1.046 23 L CA -0.144 54.163 54.840 -0.888 0.000 0.805 23 L CB 0.412 41.492 42.059 -1.632 0.000 1.193 23 L HN 0.454 nan 8.230 nan 0.000 0.426 24 N N 3.446 121.805 118.700 -0.568 0.000 2.361 24 N HA 0.397 5.136 4.740 -0.001 0.000 0.302 24 N C -1.445 173.837 175.510 -0.380 0.000 1.074 24 N CA -0.338 52.418 53.050 -0.491 0.000 0.850 24 N CB 1.906 39.764 38.487 -1.049 0.000 1.228 24 N HN 0.617 nan 8.380 nan 0.000 0.491 25 c N 3.657 122.228 118.600 -0.047 0.000 2.321 25 c HA 0.427 4.996 4.570 -0.001 0.000 0.323 25 c C -0.916 173.368 174.090 0.323 0.000 1.191 25 c CA -0.726 55.665 56.329 0.103 0.000 1.455 25 c CB -1.481 41.064 42.510 0.058 0.000 2.083 25 c HN 0.642 nan 8.230 nan 0.000 0.442 26 Y N 6.193 126.656 120.300 0.273 0.000 2.328 26 Y HA 0.610 5.159 4.550 -0.001 0.000 0.337 26 Y C -0.159 175.900 175.900 0.265 0.000 1.008 26 Y CA -0.590 57.703 58.100 0.321 0.000 1.129 26 Y CB 1.394 40.089 38.460 0.391 0.000 1.185 26 Y HN 0.630 nan 8.280 nan 0.000 0.476 27 V N 3.632 123.500 119.914 -0.076 0.000 2.409 27 V HA 0.873 4.992 4.120 -0.001 0.000 0.291 27 V C -0.525 175.529 176.094 -0.068 0.000 1.020 27 V CA -0.431 61.825 62.300 -0.074 0.000 0.848 27 V CB 0.678 32.441 31.823 -0.099 0.000 0.990 27 V HN 0.824 nan 8.190 nan 0.000 0.430 28 S N 2.100 117.784 115.700 -0.027 0.000 2.661 28 S HA 0.905 5.374 4.470 -0.001 0.000 0.285 28 S C 0.689 175.416 174.600 0.210 0.000 1.138 28 S CA -0.065 58.170 58.200 0.057 0.000 0.855 28 S CB 1.469 64.562 63.200 -0.178 0.000 1.136 28 S HN 2.625 nan 8.310 nan 0.000 0.484 29 G N 0.220 109.110 108.800 0.150 0.000 2.143 29 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.248 29 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.248 29 G C -0.250 174.749 174.900 0.165 0.000 0.991 29 G CA 0.487 45.661 45.100 0.123 0.000 0.689 29 G HN 1.591 nan 8.290 nan 0.000 0.522 30 F N -0.652 119.352 119.950 0.089 0.000 2.483 30 F HA 0.918 5.445 4.527 -0.000 0.000 0.329 30 F C 0.030 175.998 175.800 0.280 0.000 1.064 30 F CA -1.918 56.107 58.000 0.041 0.000 0.986 30 F CB 1.477 40.329 39.000 -0.247 0.000 1.218 30 F HN 0.173 nan 8.300 nan 0.000 0.484 31 H N 1.442 120.756 119.070 0.407 0.000 3.129 31 H HA 0.319 4.874 4.556 -0.001 0.000 0.342 31 H C -3.036 172.584 175.328 0.487 0.000 1.092 31 H CA -1.439 54.875 56.048 0.442 0.000 1.310 31 H CB 3.054 32.950 29.762 0.223 0.000 1.932 31 H HN 0.496 nan 8.280 nan 0.000 0.507 32 P HA 0.069 nan 4.420 nan 0.000 0.289 32 P C 0.577 177.951 177.300 0.124 0.000 1.299 32 P CA -0.186 62.993 63.100 0.133 0.000 0.766 32 P CB 0.941 32.715 31.700 0.123 0.000 1.226 33 S N -2.710 112.815 115.700 -0.292 0.000 2.501 33 S HA 0.024 4.494 4.470 -0.001 0.000 0.220 33 S C 0.381 174.972 174.600 -0.014 0.000 0.997 33 S CA 0.057 57.956 58.200 -0.502 0.000 0.919 33 S CB -0.827 61.595 63.200 -1.297 0.000 0.778 33 S HN 0.288 nan 8.310 nan 0.000 0.523 34 D N 1.769 122.152 120.400 -0.029 0.000 2.417 34 D HA 0.501 5.140 4.640 -0.001 0.000 0.250 34 D C -0.483 175.828 176.300 0.019 0.000 1.166 34 D CA 0.461 54.442 54.000 -0.031 0.000 0.881 34 D CB 0.725 41.483 40.800 -0.070 0.000 1.164 34 D HN 0.402 nan 8.370 nan 0.000 0.467 35 I N 0.871 121.428 120.570 -0.022 0.000 2.787 35 I HA 0.156 4.326 4.170 -0.001 0.000 0.294 35 I C -1.353 174.692 176.117 -0.121 0.000 1.365 35 I CA -0.664 60.589 61.300 -0.079 0.000 1.029 35 I CB 1.782 39.605 38.000 -0.294 0.000 1.313 35 I HN 0.143 nan 8.210 nan 0.000 0.431 36 E N 5.929 126.040 120.200 -0.148 0.000 2.158 36 E HA 0.596 4.946 4.350 -0.001 0.000 0.271 36 E C -1.483 174.960 176.600 -0.262 0.000 0.911 36 E CA -0.718 55.581 56.400 -0.168 0.000 0.767 36 E CB 2.732 32.361 29.700 -0.117 0.000 1.120 36 E HN 0.240 nan 8.360 nan 0.000 0.405 37 V N 3.475 123.144 119.914 -0.409 0.000 2.525 37 V HA 0.325 4.445 4.120 -0.001 0.000 0.299 37 V C -0.766 175.026 176.094 -0.503 0.000 1.034 37 V CA -0.848 61.094 62.300 -0.598 0.000 0.863 37 V CB 1.907 33.011 31.823 -1.199 0.000 0.999 37 V HN 0.689 nan 8.190 nan 0.000 0.423 38 D N 3.978 124.202 120.400 -0.294 0.000 2.646 38 D HA 0.554 5.194 4.640 -0.001 0.000 0.245 38 D C -0.693 175.533 176.300 -0.124 0.000 1.099 38 D CA -0.346 53.551 54.000 -0.172 0.000 0.849 38 D CB 2.983 43.719 40.800 -0.106 0.000 1.448 38 D HN 0.309 nan 8.370 nan 0.000 0.489 39 L N 1.943 123.122 121.223 -0.073 0.000 2.326 39 L HA 0.437 4.777 4.340 -0.001 0.000 0.278 39 L C -0.183 176.683 176.870 -0.006 0.000 1.092 39 L CA -0.533 54.283 54.840 -0.041 0.000 0.810 39 L CB 0.820 42.851 42.059 -0.047 0.000 1.153 39 L HN 0.130 nan 8.230 nan 0.000 0.439 40 L N 3.747 124.984 121.223 0.022 0.000 2.346 40 L HA 0.543 4.882 4.340 -0.001 0.000 0.276 40 L C -0.384 176.513 176.870 0.044 0.000 1.006 40 L CA -0.658 54.196 54.840 0.024 0.000 0.817 40 L CB 1.925 43.987 42.059 0.005 0.000 1.272 40 L HN 0.513 nan 8.230 nan 0.000 0.421 41 K N 3.335 123.726 120.400 -0.014 0.000 2.358 41 K HA 0.292 4.611 4.320 -0.001 0.000 0.260 41 K C -0.227 176.276 176.600 -0.161 0.000 0.956 41 K CA -0.493 55.688 56.287 -0.177 0.000 0.834 41 K CB 0.761 33.204 32.500 -0.094 0.000 1.102 41 K HN 0.630 nan 8.250 nan 0.000 0.431 42 N N 3.219 121.795 118.700 -0.207 0.000 2.710 42 N HA -0.236 4.504 4.740 -0.001 0.000 0.249 42 N C 0.580 176.054 175.510 -0.061 0.000 1.059 42 N CA 1.564 54.545 53.050 -0.115 0.000 0.720 42 N CB -1.230 37.194 38.487 -0.104 0.000 0.983 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -1.250 107.521 108.800 -0.047 0.000 2.225 43 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 43 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 43 G C -0.131 174.756 174.900 -0.023 0.000 0.988 43 G CA 0.592 45.676 45.100 -0.026 0.000 0.625 43 G HN 0.539 nan 8.290 nan 0.000 0.527 44 E N 0.348 120.532 120.200 -0.027 0.000 2.242 44 E HA 0.431 4.781 4.350 -0.001 0.000 0.275 44 E C 0.470 177.063 176.600 -0.011 0.000 1.002 44 E CA -0.901 55.488 56.400 -0.018 0.000 0.841 44 E CB 1.090 30.780 29.700 -0.017 0.000 1.109 44 E HN 0.266 nan 8.360 nan 0.000 0.394 45 R N 2.964 123.458 120.500 -0.010 0.000 2.449 45 R HA 0.088 4.428 4.340 -0.001 0.000 0.296 45 R C -0.285 176.017 176.300 0.003 0.000 1.047 45 R CA -0.050 56.046 56.100 -0.008 0.000 1.018 45 R CB 0.166 30.458 30.300 -0.013 0.000 0.962 45 R HN 0.465 nan 8.270 nan 0.000 0.428 46 I N 4.314 124.890 120.570 0.011 0.000 2.471 46 I HA -0.036 4.134 4.170 -0.001 0.000 0.286 46 I C 1.442 177.566 176.117 0.013 0.000 1.079 46 I CA 0.276 61.589 61.300 0.021 0.000 1.398 46 I CB 1.311 39.331 38.000 0.033 0.000 1.403 46 I HN 0.721 nan 8.210 nan 0.000 0.530 47 E N 5.248 125.456 120.200 0.013 0.000 2.170 47 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 47 E C 0.349 176.955 176.600 0.009 0.000 0.981 47 E CA 0.545 56.952 56.400 0.011 0.000 0.830 47 E CB 0.340 30.045 29.700 0.009 0.000 0.775 47 E HN 0.503 nan 8.360 nan 0.000 0.470 48 K N 1.265 121.668 120.400 0.005 0.000 2.518 48 K HA 0.246 4.566 4.320 -0.001 0.000 0.244 48 K C -0.625 175.961 176.600 -0.023 0.000 1.232 48 K CA -0.066 56.218 56.287 -0.006 0.000 1.189 48 K CB 0.788 33.286 32.500 -0.003 0.000 1.737 48 K HN -0.163 nan 8.250 nan 0.000 0.333 49 V N 1.596 121.499 119.914 -0.018 0.000 2.495 49 V HA 0.228 4.347 4.120 -0.001 0.000 0.298 49 V C -0.032 176.000 176.094 -0.104 0.000 1.031 49 V CA -0.803 61.473 62.300 -0.041 0.000 0.871 49 V CB 1.842 33.692 31.823 0.044 0.000 0.988 49 V HN 0.497 nan 8.190 nan 0.000 0.432 50 E N 2.676 122.658 120.200 -0.363 0.000 2.222 50 E HA 0.652 5.002 4.350 -0.001 0.000 0.267 50 E C -1.282 174.954 176.600 -0.606 0.000 0.963 50 E CA -0.691 55.383 56.400 -0.544 0.000 0.837 50 E CB 2.237 31.430 29.700 -0.845 0.000 1.183 50 E HN 0.964 nan 8.360 nan 0.000 0.403 51 H N -2.412 116.364 119.070 -0.490 0.000 2.928 51 H HA 0.453 5.008 4.556 -0.001 0.000 0.371 51 H C -0.629 174.606 175.328 -0.155 0.000 1.186 51 H CA -1.068 54.672 56.048 -0.513 0.000 1.134 51 H CB 1.009 30.141 29.762 -1.049 0.000 1.824 51 H HN 0.420 nan 8.280 nan 0.000 0.554 52 S N 0.543 116.272 115.700 0.047 0.000 2.624 52 S HA 0.155 4.625 4.470 -0.001 0.000 0.263 52 S C -0.361 174.283 174.600 0.073 0.000 1.287 52 S CA -0.909 57.350 58.200 0.098 0.000 0.990 52 S CB 0.535 63.846 63.200 0.185 0.000 0.950 52 S HN 0.683 nan 8.310 nan 0.000 0.561 53 D N 0.863 121.294 120.400 0.052 0.000 2.350 53 D HA 0.187 4.827 4.640 -0.001 0.000 0.249 53 D C -0.000 176.327 176.300 0.046 0.000 1.119 53 D CA -0.372 53.657 54.000 0.049 0.000 0.886 53 D CB 0.611 41.423 40.800 0.020 0.000 1.195 53 D HN 0.450 nan 8.370 nan 0.000 0.437 54 L N 2.050 123.306 121.223 0.055 0.000 2.584 54 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 54 L C 0.264 177.127 176.870 -0.011 0.000 1.195 54 L CA 1.004 55.864 54.840 0.034 0.000 0.920 54 L CB 0.204 42.289 42.059 0.043 0.000 1.173 54 L HN 0.302 nan 8.230 nan 0.000 0.489 55 S N 3.814 119.392 115.700 -0.204 0.000 2.806 55 S HA 0.906 5.376 4.470 -0.001 0.000 0.306 55 S C -1.109 173.251 174.600 -0.400 0.000 1.167 55 S CA -0.416 57.556 58.200 -0.380 0.000 0.847 55 S CB 0.946 63.801 63.200 -0.574 0.000 1.216 55 S HN 0.525 nan 8.310 nan 0.000 0.532 56 F N -1.018 118.730 119.950 -0.335 0.000 2.686 56 F HA 0.801 5.328 4.527 -0.001 0.000 0.311 56 F C -0.319 175.500 175.800 0.032 0.000 1.128 56 F CA -0.956 56.907 58.000 -0.228 0.000 0.946 56 F CB 0.811 39.576 39.000 -0.393 0.000 1.336 56 F HN 0.395 nan 8.300 nan 0.000 0.457 57 S N 0.310 116.186 115.700 0.294 0.000 2.694 57 S HA 0.345 4.815 4.470 -0.001 0.000 0.278 57 S C 0.890 175.478 174.600 -0.020 0.000 1.152 57 S CA -0.898 57.388 58.200 0.143 0.000 1.010 57 S CB 1.250 64.515 63.200 0.109 0.000 1.104 57 S HN 0.684 nan 8.310 nan 0.000 0.547 58 K N 1.106 121.437 120.400 -0.114 0.000 2.152 58 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 58 K C 0.938 177.283 176.600 -0.425 0.000 1.048 58 K CA 1.586 57.716 56.287 -0.261 0.000 0.933 58 K CB -0.283 32.117 32.500 -0.167 0.000 0.721 58 K HN 0.626 nan 8.250 nan 0.000 0.447 59 D N -1.306 118.949 120.400 -0.242 0.000 2.319 59 D HA -0.123 4.516 4.640 -0.001 0.000 0.230 59 D C -0.154 176.108 176.300 -0.064 0.000 1.094 59 D CA -0.070 53.831 54.000 -0.166 0.000 0.856 59 D CB -0.469 40.313 40.800 -0.031 0.000 0.915 59 D HN 0.383 nan 8.370 nan 0.000 0.517 60 W N 0.062 121.324 121.300 -0.064 0.000 1.828 60 W HA -0.291 4.368 4.660 -0.001 0.000 0.253 60 W C 0.497 176.787 176.519 -0.382 0.000 1.019 60 W CA 0.513 57.690 57.345 -0.280 0.000 0.447 60 W CB -2.457 26.799 29.460 -0.342 0.000 2.033 60 W HN 0.213 nan 8.180 nan 0.000 1.268 61 S N 0.668 116.346 115.700 -0.035 0.000 2.580 61 S HA 0.606 5.075 4.470 -0.001 0.000 0.274 61 S C -0.216 174.230 174.600 -0.258 0.000 1.329 61 S CA -0.596 57.542 58.200 -0.104 0.000 1.036 61 S CB 0.909 64.126 63.200 0.029 0.000 0.919 61 S HN 0.063 nan 8.310 nan 0.000 0.515 62 F N 1.662 121.390 119.950 -0.370 0.000 2.378 62 F HA 0.571 5.098 4.527 -0.000 0.000 0.325 62 F C 0.199 175.676 175.800 -0.539 0.000 1.097 62 F CA -0.618 57.030 58.000 -0.587 0.000 1.079 62 F CB 0.940 39.264 39.000 -1.126 0.000 1.240 62 F HN 0.754 nan 8.300 nan 0.000 0.519 63 Y N -0.346 119.952 120.300 -0.003 0.000 2.553 63 Y HA 0.861 5.410 4.550 -0.001 0.000 0.347 63 Y C -1.950 174.110 175.900 0.267 0.000 1.019 63 Y CA -1.869 56.291 58.100 0.101 0.000 1.032 63 Y CB 1.242 39.731 38.460 0.047 0.000 1.284 63 Y HN 0.453 nan 8.280 nan 0.000 0.466 64 L N 3.359 124.871 121.223 0.482 0.000 2.472 64 L HA 0.505 4.845 4.340 -0.001 0.000 0.260 64 L C -1.744 175.441 176.870 0.525 0.000 0.963 64 L CA -1.049 54.057 54.840 0.445 0.000 0.829 64 L CB 2.632 44.957 42.059 0.445 0.000 1.348 64 L HN 0.734 nan 8.230 nan 0.000 0.408 65 L N 2.208 123.722 121.223 0.486 0.000 2.305 65 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 65 L C -1.392 175.684 176.870 0.343 0.000 1.013 65 L CA 0.068 55.216 54.840 0.513 0.000 0.819 65 L CB 1.042 43.340 42.059 0.399 0.000 1.227 65 L HN 0.286 nan 8.230 nan 0.000 0.417 66 Y N 5.419 125.899 120.300 0.300 0.000 2.342 66 Y HA 0.617 5.167 4.550 -0.001 0.000 0.334 66 Y C -0.683 175.334 175.900 0.194 0.000 1.067 66 Y CA -0.208 58.006 58.100 0.189 0.000 1.128 66 Y CB 1.514 40.017 38.460 0.072 0.000 1.200 66 Y HN 0.615 nan 8.280 nan 0.000 0.464 67 Y N -0.704 119.667 120.300 0.118 0.000 2.558 67 Y HA 0.727 5.277 4.550 -0.001 0.000 0.333 67 Y C -1.093 174.860 175.900 0.088 0.000 1.125 67 Y CA -1.126 57.003 58.100 0.049 0.000 1.039 67 Y CB 1.844 40.318 38.460 0.023 0.000 1.331 67 Y HN 0.502 nan 8.280 nan 0.000 0.456 68 T N 1.285 115.945 114.554 0.177 0.000 2.923 68 T HA 0.267 4.617 4.350 -0.001 0.000 0.311 68 T C -1.493 173.200 174.700 -0.013 0.000 1.183 68 T CA -0.628 61.516 62.100 0.074 0.000 1.020 68 T CB 1.648 70.483 68.868 -0.056 0.000 1.165 68 T HN 0.861 nan 8.240 nan 0.000 0.482 69 E N 2.499 122.539 120.200 -0.266 0.000 2.415 69 E HA 0.442 4.792 4.350 -0.001 0.000 0.263 69 E C -0.773 175.716 176.600 -0.184 0.000 0.995 69 E CA -0.008 55.989 56.400 -0.672 0.000 0.915 69 E CB 0.257 29.593 29.700 -0.607 0.000 0.951 69 E HN 0.414 nan 8.360 nan 0.000 0.449 70 F N 0.616 120.303 119.950 -0.440 0.000 2.645 70 F HA 0.502 5.028 4.527 -0.001 0.000 0.310 70 F C -1.313 174.347 175.800 -0.235 0.000 1.102 70 F CA -1.279 56.533 58.000 -0.314 0.000 0.952 70 F CB 1.309 40.034 39.000 -0.459 0.000 1.326 70 F HN 0.072 nan 8.300 nan 0.000 0.456 71 T N 3.858 118.195 114.554 -0.362 0.000 2.842 71 T HA 0.482 4.832 4.350 -0.001 0.000 0.308 71 T C -2.799 171.656 174.700 -0.409 0.000 1.041 71 T CA -1.164 60.676 62.100 -0.433 0.000 0.964 71 T CB 1.118 69.882 68.868 -0.174 0.000 0.972 71 T HN 0.352 nan 8.240 nan 0.000 0.460 72 P HA 0.183 nan 4.420 nan 0.000 0.265 72 P C 0.037 177.367 177.300 0.050 0.000 1.193 72 P CA -0.011 63.004 63.100 -0.143 0.000 0.765 72 P CB 0.442 32.111 31.700 -0.052 0.000 0.823 73 T N -1.751 112.919 114.554 0.193 0.000 2.831 73 T HA 0.345 4.695 4.350 -0.001 0.000 0.287 73 T C 0.995 175.785 174.700 0.150 0.000 1.070 73 T CA -0.556 61.622 62.100 0.130 0.000 1.010 73 T CB 1.533 70.466 68.868 0.109 0.000 1.264 73 T HN 0.268 nan 8.240 nan 0.000 0.532 74 E N 0.889 121.144 120.200 0.092 0.000 2.072 74 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 74 E C 1.903 178.548 176.600 0.074 0.000 0.985 74 E CA 1.766 58.210 56.400 0.073 0.000 0.801 74 E CB -0.178 29.548 29.700 0.043 0.000 0.750 74 E HN 0.743 nan 8.360 nan 0.000 0.452 75 K N -0.282 120.158 120.400 0.067 0.000 2.262 75 K HA 0.024 4.343 4.320 -0.001 0.000 0.200 75 K C -0.207 176.417 176.600 0.040 0.000 1.049 75 K CA 0.616 56.929 56.287 0.045 0.000 0.979 75 K CB 0.198 32.715 32.500 0.028 0.000 0.773 75 K HN -0.036 nan 8.250 nan 0.000 0.474 76 D N 2.324 122.765 120.400 0.069 0.000 2.264 76 D HA 0.124 4.764 4.640 -0.001 0.000 0.250 76 D C -0.815 175.464 176.300 -0.035 0.000 1.113 76 D CA 0.026 54.005 54.000 -0.035 0.000 0.871 76 D CB 1.504 42.269 40.800 -0.059 0.000 1.167 76 D HN 0.232 nan 8.370 nan 0.000 0.447 77 E N 1.413 121.515 120.200 -0.163 0.000 2.166 77 E HA 0.340 4.689 4.350 -0.001 0.000 0.275 77 E C -0.861 175.624 176.600 -0.192 0.000 0.941 77 E CA -0.623 55.755 56.400 -0.037 0.000 0.784 77 E CB 1.337 31.037 29.700 0.000 0.000 1.115 77 E HN 0.331 nan 8.360 nan 0.000 0.399 78 Y N 0.659 121.115 120.300 0.261 0.000 2.524 78 Y HA 0.719 5.269 4.550 -0.001 0.000 0.344 78 Y C 0.117 176.107 175.900 0.150 0.000 1.012 78 Y CA -0.716 57.478 58.100 0.157 0.000 1.068 78 Y CB 2.213 40.706 38.460 0.054 0.000 1.249 78 Y HN 0.587 nan 8.280 nan 0.000 0.468 79 A N 0.486 123.432 122.820 0.210 0.000 2.599 79 A HA 0.699 5.019 4.320 -0.001 0.000 0.290 79 A C -1.906 175.713 177.584 0.059 0.000 1.101 79 A CA -0.743 51.373 52.037 0.131 0.000 0.674 79 A CB 1.174 20.227 19.000 0.087 0.000 1.277 79 A HN 0.829 nan 8.150 nan 0.000 0.419 80 c N 0.619 119.240 118.600 0.036 0.000 2.441 80 c HA 0.843 5.413 4.570 -0.001 0.000 0.318 80 c C -0.149 173.920 174.090 -0.034 0.000 1.222 80 c CA -0.480 55.838 56.329 -0.018 0.000 1.474 80 c CB 0.663 43.164 42.510 -0.016 0.000 2.125 80 c HN 0.909 nan 8.230 nan 0.000 0.479 81 R N 4.757 125.213 120.500 -0.072 0.000 2.343 81 R HA 0.764 5.103 4.340 -0.001 0.000 0.320 81 R C -1.750 174.479 176.300 -0.118 0.000 0.956 81 R CA -0.301 55.756 56.100 -0.072 0.000 0.836 81 R CB 1.298 31.563 30.300 -0.059 0.000 1.151 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.350 124.201 119.914 -0.105 0.000 2.540 82 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 82 V C -0.566 175.472 176.094 -0.093 0.000 1.035 82 V CA -0.977 61.241 62.300 -0.138 0.000 0.873 82 V CB 1.796 33.528 31.823 -0.152 0.000 0.992 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 N N 2.210 120.854 118.700 -0.094 0.000 2.292 83 N HA 0.594 5.333 4.740 -0.001 0.000 0.303 83 N C -1.256 174.252 175.510 -0.003 0.000 1.140 83 N CA -0.415 52.608 53.050 -0.046 0.000 0.788 83 N CB 1.804 40.260 38.487 -0.052 0.000 1.361 83 N HN 0.930 nan 8.380 nan 0.000 0.489 84 H N 1.021 120.035 119.070 -0.093 0.000 3.024 84 H HA 0.110 4.666 4.556 -0.001 0.000 0.324 84 H C -0.139 175.170 175.328 -0.031 0.000 1.347 84 H CA -0.447 55.553 56.048 -0.081 0.000 1.182 84 H CB 1.251 30.949 29.762 -0.106 0.000 1.889 84 H HN 0.265 nan 8.280 nan 0.000 0.528 85 V N 2.863 122.464 119.914 -0.521 0.000 2.568 85 V HA -0.223 3.897 4.120 -0.001 0.000 0.253 85 V C 2.155 178.230 176.094 -0.033 0.000 1.072 85 V CA 3.175 65.330 62.300 -0.241 0.000 1.084 85 V CB -0.624 31.043 31.823 -0.262 0.000 0.676 85 V HN 0.891 nan 8.190 nan 0.000 0.469 86 T N -1.928 112.720 114.554 0.157 0.000 3.055 86 T HA 0.120 4.470 4.350 -0.001 0.000 0.265 86 T C 0.620 175.392 174.700 0.121 0.000 1.111 86 T CA 0.319 62.535 62.100 0.194 0.000 1.118 86 T CB -0.402 68.647 68.868 0.302 0.000 0.909 86 T HN 0.383 nan 8.240 nan 0.000 0.501 87 L N 2.519 123.806 121.223 0.106 0.000 2.282 87 L HA 0.428 4.768 4.340 -0.001 0.000 0.288 87 L C 1.514 178.401 176.870 0.028 0.000 1.033 87 L CA -0.657 54.217 54.840 0.057 0.000 0.807 87 L CB 1.610 43.697 42.059 0.047 0.000 1.209 87 L HN 0.162 nan 8.230 nan 0.000 0.423 88 S N 1.448 117.161 115.700 0.021 0.000 2.522 88 S HA 0.032 4.501 4.470 -0.001 0.000 0.227 88 S C 0.454 175.055 174.600 0.003 0.000 0.986 88 S CA -0.059 58.147 58.200 0.010 0.000 0.929 88 S CB -0.012 63.195 63.200 0.011 0.000 0.769 88 S HN 0.730 nan 8.310 nan 0.000 0.529 89 Q N -0.458 119.344 119.800 0.002 0.000 2.511 89 Q HA 0.524 4.864 4.340 -0.001 0.000 0.289 89 Q C -3.487 172.509 176.000 -0.006 0.000 1.021 89 Q CA -2.546 53.255 55.803 -0.004 0.000 0.785 89 Q CB 0.067 28.803 28.738 -0.004 0.000 1.472 89 Q HN -0.047 nan 8.270 nan 0.000 0.411 90 P HA -0.015 nan 4.420 nan 0.000 0.263 90 P C -0.969 176.321 177.300 -0.015 0.000 1.175 90 P CA 0.376 63.463 63.100 -0.022 0.000 0.761 90 P CB 0.371 32.054 31.700 -0.028 0.000 0.794 91 K N 3.730 124.118 120.400 -0.020 0.000 2.235 91 K HA 0.462 4.782 4.320 -0.001 0.000 0.266 91 K C -0.847 175.744 176.600 -0.014 0.000 0.980 91 K CA -0.452 55.828 56.287 -0.011 0.000 0.849 91 K CB 0.593 33.087 32.500 -0.010 0.000 1.098 91 K HN 0.360 nan 8.250 nan 0.000 0.445 92 I N 5.235 125.805 120.570 -0.000 0.000 2.362 92 I HA 0.238 4.408 4.170 -0.001 0.000 0.289 92 I C -0.726 175.408 176.117 0.028 0.000 0.994 92 I CA -1.183 60.122 61.300 0.008 0.000 1.158 92 I CB 1.796 39.801 38.000 0.010 0.000 1.315 92 I HN 0.334 nan 8.210 nan 0.000 0.451 93 V N 7.124 127.063 119.914 0.041 0.000 2.347 93 V HA 0.277 4.397 4.120 -0.001 0.000 0.280 93 V C 0.253 176.410 176.094 0.106 0.000 1.021 93 V CA -0.863 61.479 62.300 0.070 0.000 0.847 93 V CB 1.490 33.359 31.823 0.078 0.000 0.990 93 V HN 0.657 nan 8.190 nan 0.000 0.444 94 K N 3.343 123.812 120.400 0.115 0.000 2.185 94 K HA 0.206 4.525 4.320 -0.001 0.000 0.271 94 K C -0.503 176.245 176.600 0.246 0.000 1.013 94 K CA -0.515 55.868 56.287 0.161 0.000 0.943 94 K CB 1.123 33.693 32.500 0.117 0.000 0.998 94 K HN 0.657 nan 8.250 nan 0.000 0.468 95 W N 3.964 125.323 121.300 0.098 0.000 2.368 95 W HA 0.016 4.675 4.660 -0.001 0.000 0.316 95 W C -0.497 176.094 176.519 0.120 0.000 1.375 95 W CA -0.072 57.343 57.345 0.117 0.000 1.261 95 W CB 0.236 29.780 29.460 0.141 0.000 1.298 95 W HN 0.439 nan 8.180 nan 0.000 0.539 96 D N 6.151 126.445 120.400 -0.177 0.000 2.453 96 D HA 0.162 4.802 4.640 -0.001 0.000 0.238 96 D C 1.236 177.216 176.300 -0.532 0.000 1.088 96 D CA -0.495 53.325 54.000 -0.299 0.000 0.854 96 D CB 0.964 41.709 40.800 -0.091 0.000 1.076 96 D HN 0.638 nan 8.370 nan 0.000 0.533 97 R N 2.031 122.023 120.500 -0.847 0.000 2.276 97 R HA 0.059 4.398 4.340 -0.001 0.000 0.203 97 R C -0.452 175.700 176.300 -0.247 0.000 1.017 97 R CA 0.329 56.015 56.100 -0.690 0.000 1.010 97 R CB 0.240 30.026 30.300 -0.856 0.000 0.900 97 R HN 0.141 nan 8.270 nan 0.000 0.469 98 D N 1.405 121.687 120.400 -0.197 0.000 2.561 98 D HA 0.172 4.811 4.640 -0.001 0.000 0.232 98 D C 0.303 176.572 176.300 -0.051 0.000 1.198 98 D CA 0.124 54.068 54.000 -0.094 0.000 0.826 98 D CB 0.192 40.943 40.800 -0.082 0.000 0.992 98 D HN 0.272 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.578 119.600 -0.036 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411