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 2wdi_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.728 177.584 0.240 0.000 1.274 2 A CA 0.000 52.137 52.037 0.167 0.000 0.836 2 A CB 0.000 19.125 19.000 0.209 0.000 0.831 3 H N 1.205 120.275 119.070 0.000 0.000 2.580 3 H HA 0.527 5.083 4.556 0.000 0.000 0.322 3 H C -0.065 175.263 175.328 0.000 0.000 1.082 3 H CA -0.284 55.764 56.048 0.000 0.000 1.383 3 H CB 1.187 30.949 29.762 0.000 0.000 1.450 3 H HN 0.248 nan 8.280 nan 0.000 0.505 4 K N 1.807 122.282 120.400 0.125 0.000 2.526 4 K HA 0.376 4.696 4.320 0.000 0.000 0.256 4 K C -0.265 176.371 176.600 0.060 0.000 1.035 4 K CA -0.940 55.386 56.287 0.065 0.000 1.011 4 K CB 0.848 33.373 32.500 0.043 0.000 1.343 4 K HN 0.459 nan 8.250 nan 0.000 0.510 5 K N 0.178 120.600 120.400 0.036 0.000 2.513 5 K HA 0.255 4.575 4.320 0.000 0.000 0.251 5 K C -0.619 175.993 176.600 0.020 0.000 0.939 5 K CA -0.601 55.704 56.287 0.030 0.000 0.793 5 K CB 1.888 34.402 32.500 0.024 0.000 1.241 5 K HN 0.880 nan 8.250 nan 0.000 0.431 6 G N 2.568 111.379 108.800 0.018 0.000 2.464 6 G HA2 0.226 4.186 3.960 0.000 0.000 0.231 6 G HA3 0.226 4.186 3.960 0.000 0.000 0.231 6 G C -0.160 174.746 174.900 0.010 0.000 1.267 6 G CA 0.065 45.172 45.100 0.012 0.000 0.863 6 G HN 0.396 nan 8.290 nan 0.000 0.559 7 L N 0.909 122.137 121.223 0.008 0.000 2.327 7 L HA 0.722 5.062 4.340 0.000 0.000 0.258 7 L C 0.933 177.806 176.870 0.006 0.000 1.024 7 L CA -0.938 53.906 54.840 0.007 0.000 0.825 7 L CB 2.121 44.184 42.059 0.007 0.000 1.386 7 L HN 0.750 nan 8.230 nan 0.000 0.417 8 G N -0.547 108.256 108.800 0.005 0.000 3.039 8 G HA2 0.602 4.562 3.960 0.000 0.000 0.159 8 G HA3 0.602 4.562 3.960 0.000 0.000 0.159 8 G C -0.667 174.235 174.900 0.004 0.000 1.284 8 G CA -0.018 45.085 45.100 0.004 0.000 0.996 8 G HN 0.525 nan 8.290 nan 0.000 0.592 9 S N -2.784 112.918 115.700 0.004 0.000 3.255 9 S HA 0.786 5.256 4.470 0.000 0.000 0.305 9 S C -1.232 173.370 174.600 0.003 0.000 1.067 9 S CA -0.247 57.955 58.200 0.003 0.000 0.966 9 S CB 1.454 64.656 63.200 0.003 0.000 1.366 9 S HN 0.752 nan 8.310 nan 0.000 0.717 10 T N 1.727 116.283 114.554 0.003 0.000 3.395 10 T HA 0.371 4.721 4.350 0.000 0.000 0.330 10 T C -0.504 174.198 174.700 0.003 0.000 1.076 10 T CA -0.590 61.512 62.100 0.003 0.000 1.070 10 T CB 1.252 70.122 68.868 0.003 0.000 1.119 10 T HN 0.524 nan 8.240 nan 0.000 0.462 11 R N 1.832 122.334 120.500 0.003 0.000 2.404 11 R HA 0.214 4.554 4.340 0.000 0.000 0.236 11 R C 0.596 176.898 176.300 0.003 0.000 1.044 11 R CA 0.169 56.271 56.100 0.003 0.000 1.133 11 R CB -0.124 30.178 30.300 0.003 0.000 1.142 11 R HN 0.566 nan 8.270 nan 0.000 0.512 12 N N 0.061 118.763 118.700 0.003 0.000 2.123 12 N HA 0.205 4.945 4.740 0.000 0.000 0.202 12 N C -0.074 175.438 175.510 0.004 0.000 1.383 12 N CA -0.362 52.690 53.050 0.004 0.000 0.990 12 N CB 0.104 38.593 38.487 0.004 0.000 1.258 12 N HN 0.040 nan 8.380 nan 0.000 0.335 13 G N 1.407 110.209 108.800 0.004 0.000 2.172 13 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 13 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 13 G C -0.314 174.588 174.900 0.004 0.000 0.743 13 G CA 0.872 45.974 45.100 0.003 0.000 1.146 13 G HN 0.517 nan 8.290 nan 0.000 0.327 14 R N 0.490 120.992 120.500 0.004 0.000 2.741 14 R HA 0.596 4.936 4.340 0.000 0.000 0.276 14 R C -1.561 174.742 176.300 0.005 0.000 1.028 14 R CA -0.356 55.746 56.100 0.004 0.000 0.865 14 R CB 1.447 31.749 30.300 0.004 0.000 1.268 14 R HN 0.509 nan 8.270 nan 0.000 0.475 15 D N -0.973 119.430 120.400 0.005 0.000 3.036 15 D HA 0.232 4.872 4.640 0.000 0.000 0.295 15 D C -1.841 174.463 176.300 0.006 0.000 1.180 15 D CA -0.178 53.825 54.000 0.006 0.000 0.726 15 D CB 1.491 42.294 40.800 0.006 0.000 1.270 15 D HN 0.359 nan 8.370 nan 0.000 0.445 16 S N 0.106 115.810 115.700 0.007 0.000 2.532 16 S HA 0.422 4.892 4.470 0.000 0.000 0.301 16 S C -0.866 173.738 174.600 0.007 0.000 1.083 16 S CA -0.956 57.248 58.200 0.007 0.000 1.025 16 S CB 1.559 64.764 63.200 0.008 0.000 1.056 16 S HN 0.419 nan 8.310 nan 0.000 0.494 17 Q N 1.277 121.081 119.800 0.005 0.000 2.304 17 Q HA 0.244 4.584 4.340 0.000 0.000 0.301 17 Q C -0.062 175.941 176.000 0.006 0.000 1.063 17 Q CA -0.190 55.616 55.803 0.005 0.000 0.947 17 Q CB 0.098 28.838 28.738 0.003 0.000 1.201 17 Q HN 0.646 nan 8.270 nan 0.000 0.389 18 A N 3.651 126.474 122.820 0.006 0.000 2.522 18 A HA 0.037 4.357 4.320 0.000 0.000 0.256 18 A C 0.352 177.940 177.584 0.007 0.000 1.086 18 A CA -0.435 51.606 52.037 0.007 0.000 0.763 18 A CB 0.193 19.197 19.000 0.006 0.000 1.024 18 A HN 0.665 nan 8.150 nan 0.000 0.502 19 K N 2.332 122.737 120.400 0.009 0.000 2.504 19 K HA 0.055 4.375 4.320 0.000 0.000 0.199 19 K C 0.035 176.639 176.600 0.007 0.000 1.028 19 K CA -0.155 56.137 56.287 0.009 0.000 1.164 19 K CB -0.237 32.271 32.500 0.013 0.000 0.877 19 K HN 0.741 nan 8.250 nan 0.000 0.508 20 R N 1.071 121.574 120.500 0.006 0.000 2.670 20 R HA -0.189 4.151 4.340 0.000 0.000 0.240 20 R C -0.072 176.229 176.300 0.001 0.000 0.829 20 R CA 0.309 56.411 56.100 0.003 0.000 0.606 20 R CB -2.000 28.299 30.300 -0.001 0.000 1.372 20 R HN 0.214 nan 8.270 nan 0.000 0.525 21 L N 0.188 121.414 121.223 0.005 0.000 2.569 21 L HA 0.772 5.112 4.340 0.000 0.000 0.247 21 L C 1.438 178.303 176.870 -0.009 0.000 1.135 21 L CA 0.041 54.881 54.840 0.001 0.000 0.812 21 L CB 0.870 42.937 42.059 0.012 0.000 1.431 21 L HN 0.694 nan 8.230 nan 0.000 0.499 22 G N -1.013 107.771 108.800 -0.027 0.000 2.373 22 G HA2 -0.056 3.904 3.960 0.000 0.000 0.634 22 G HA3 -0.056 3.904 3.960 0.000 0.000 0.634 22 G C -1.464 173.379 174.900 -0.095 0.000 1.267 22 G CA -0.922 44.151 45.100 -0.045 0.000 1.008 22 G HN 0.369 nan 8.290 nan 0.000 0.497 23 V N 1.941 121.809 119.914 -0.076 0.000 2.408 23 V HA 0.341 4.461 4.120 0.000 0.000 0.267 23 V C 1.050 177.031 176.094 -0.188 0.000 1.047 23 V CA -0.109 62.141 62.300 -0.084 0.000 0.937 23 V CB 1.397 33.289 31.823 0.115 0.000 0.999 23 V HN 0.694 nan 8.190 nan 0.000 0.472 24 K N 3.339 123.628 120.400 -0.185 0.000 2.314 24 K HA 0.188 4.508 4.320 0.000 0.000 0.198 24 K C 0.594 176.999 176.600 -0.326 0.000 1.045 24 K CA 0.391 56.535 56.287 -0.238 0.000 0.988 24 K CB 0.151 32.577 32.500 -0.123 0.000 0.783 24 K HN 0.324 nan 8.250 nan 0.000 0.484 25 R N 0.459 120.827 120.500 -0.220 0.000 2.409 25 R HA 0.318 4.658 4.340 0.000 0.000 0.313 25 R C -0.604 175.759 176.300 0.105 0.000 0.953 25 R CA -0.612 55.416 56.100 -0.121 0.000 0.849 25 R CB 0.237 30.528 30.300 -0.016 0.000 1.171 25 R HN 0.059 nan 8.270 nan 0.000 0.458 26 Y N 0.461 120.871 120.300 0.182 0.000 2.326 26 Y HA 0.160 4.710 4.550 0.000 0.000 0.324 26 Y C 1.240 177.329 175.900 0.315 0.000 1.291 26 Y CA -0.804 57.416 58.100 0.201 0.000 1.348 26 Y CB 1.067 39.544 38.460 0.028 0.000 1.294 26 Y HN 0.441 nan 8.280 nan 0.000 0.525 27 E N 0.990 121.498 120.200 0.514 0.000 2.493 27 E HA 0.161 4.511 4.350 0.000 0.000 0.255 27 E C 0.464 177.207 176.600 0.238 0.000 0.999 27 E CA 0.896 57.566 56.400 0.449 0.000 0.934 27 E CB -0.102 29.830 29.700 0.386 0.000 0.940 27 E HN 0.880 nan 8.360 nan 0.000 0.473 28 G N 3.954 112.874 108.800 0.200 0.000 2.164 28 G HA2 -0.257 3.703 3.960 0.000 0.000 0.212 28 G HA3 -0.257 3.703 3.960 0.000 0.000 0.212 28 G C -0.228 174.743 174.900 0.118 0.000 1.031 28 G CA -0.115 45.063 45.100 0.130 0.000 0.730 28 G HN 0.561 nan 8.290 nan 0.000 0.501 29 Q N 0.148 120.025 119.800 0.128 0.000 2.348 29 Q HA 0.474 4.814 4.340 0.000 0.000 0.265 29 Q C 0.783 176.824 176.000 0.070 0.000 0.998 29 Q CA -0.732 55.130 55.803 0.098 0.000 0.831 29 Q CB 2.281 31.083 28.738 0.107 0.000 1.251 29 Q HN 0.716 nan 8.270 nan 0.000 0.456 30 V N 1.947 121.893 119.914 0.055 0.000 2.399 30 V HA 0.081 4.201 4.120 0.000 0.000 0.245 30 V C 0.382 176.497 176.094 0.035 0.000 1.089 30 V CA -0.373 61.952 62.300 0.042 0.000 1.196 30 V CB -1.435 30.409 31.823 0.035 0.000 1.221 30 V HN 0.418 nan 8.190 nan 0.000 0.482 31 V N 2.993 122.929 119.914 0.036 0.000 2.716 31 V HA 0.682 4.802 4.120 0.000 0.000 0.304 31 V C 0.479 176.591 176.094 0.031 0.000 1.053 31 V CA -1.090 61.229 62.300 0.031 0.000 0.984 31 V CB 1.437 33.279 31.823 0.032 0.000 1.021 31 V HN 0.790 nan 8.190 nan 0.000 0.467 32 R N 2.090 122.607 120.500 0.027 0.000 2.527 32 R HA 0.767 5.107 4.340 0.000 0.000 0.243 32 R C 0.061 176.383 176.300 0.038 0.000 1.206 32 R CA -0.287 55.828 56.100 0.026 0.000 1.134 32 R CB 0.976 31.286 30.300 0.016 0.000 1.347 32 R HN 1.003 nan 8.270 nan 0.000 0.580 33 A N 0.203 123.044 122.820 0.036 0.000 2.409 33 A HA 0.474 4.794 4.320 0.000 0.000 0.267 33 A C 0.911 178.516 177.584 0.033 0.000 1.127 33 A CA 0.663 52.731 52.037 0.052 0.000 0.795 33 A CB -0.064 18.962 19.000 0.043 0.000 1.061 33 A HN 0.844 nan 8.150 nan 0.000 0.502 34 G N 2.627 111.465 108.800 0.063 0.000 2.493 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 34 G C 0.277 175.192 174.900 0.025 0.000 1.109 34 G CA -0.056 45.028 45.100 -0.026 0.000 0.689 34 G HN 0.875 nan 8.290 nan 0.000 0.516 35 N N 2.267 120.990 118.700 0.038 0.000 2.034 35 N HA 0.234 4.974 4.740 0.000 0.000 0.293 35 N C 0.810 176.368 175.510 0.079 0.000 1.336 35 N CA 1.234 54.306 53.050 0.037 0.000 0.819 35 N CB -0.004 38.501 38.487 0.029 0.000 1.071 35 N HN 0.951 nan 8.380 nan 0.000 0.495 36 I N -0.378 120.229 120.570 0.062 0.000 2.638 36 I HA 0.149 4.319 4.170 0.000 0.000 0.286 36 I C 0.465 176.599 176.117 0.029 0.000 1.088 36 I CA -0.432 60.925 61.300 0.095 0.000 1.397 36 I CB 0.749 38.794 38.000 0.076 0.000 1.414 36 I HN 0.408 nan 8.210 nan 0.000 0.566 37 L N 5.116 126.348 121.223 0.014 0.000 2.500 37 L HA 0.409 4.749 4.340 0.000 0.000 0.219 37 L C 0.147 176.977 176.870 -0.066 0.000 1.057 37 L CA 0.131 54.950 54.840 -0.036 0.000 0.854 37 L CB 0.270 42.289 42.059 -0.066 0.000 1.078 37 L HN 0.483 nan 8.230 nan 0.000 0.480 38 V N 0.464 120.335 119.914 -0.071 0.000 2.888 38 V HA 0.513 4.633 4.120 0.000 0.000 0.309 38 V C -0.888 175.171 176.094 -0.058 0.000 1.114 38 V CA -0.692 61.535 62.300 -0.121 0.000 0.940 38 V CB 2.723 34.405 31.823 -0.235 0.000 1.021 38 V HN 0.094 nan 8.190 nan 0.000 0.426 39 R N 3.905 124.368 120.500 -0.062 0.000 2.451 39 R HA 0.599 4.939 4.340 0.000 0.000 0.307 39 R C -0.969 175.326 176.300 -0.008 0.000 0.965 39 R CA -0.458 55.638 56.100 -0.008 0.000 0.865 39 R CB 2.089 32.385 30.300 -0.006 0.000 1.174 39 R HN 0.965 nan 8.270 nan 0.000 0.455 40 Q N 1.118 120.947 119.800 0.048 0.000 2.340 40 Q HA 0.461 4.801 4.340 0.000 0.000 0.276 40 Q C -0.086 175.988 176.000 0.123 0.000 1.048 40 Q CA -1.051 54.787 55.803 0.059 0.000 0.832 40 Q CB 1.747 30.508 28.738 0.039 0.000 1.373 40 Q HN 0.098 nan 8.270 nan 0.000 0.409 41 R N 1.405 121.958 120.500 0.088 0.000 2.154 41 R HA -0.117 4.223 4.340 0.000 0.000 0.236 41 R C 1.322 177.713 176.300 0.151 0.000 1.121 41 R CA 2.590 58.752 56.100 0.104 0.000 0.915 41 R CB -1.083 29.249 30.300 0.054 0.000 0.856 41 R HN 0.804 nan 8.270 nan 0.000 0.431 42 G N -2.578 106.182 108.800 -0.067 0.000 3.414 42 G HA2 0.174 4.134 3.960 0.000 0.000 0.196 42 G HA3 0.174 4.134 3.960 0.000 0.000 0.196 42 G C -0.604 173.771 174.900 -0.875 0.000 1.486 42 G CA 0.288 45.061 45.100 -0.545 0.000 0.811 42 G HN 0.273 nan 8.290 nan 0.000 0.704 43 T N 0.472 114.613 114.554 -0.689 0.000 3.377 43 T HA 0.320 4.670 4.350 0.000 0.000 0.270 43 T C 1.454 176.050 174.700 -0.174 0.000 1.586 43 T CA -0.286 61.556 62.100 -0.429 0.000 1.487 43 T CB -0.306 68.303 68.868 -0.432 0.000 0.994 43 T HN 0.342 nan 8.240 nan 0.000 0.689 44 R N 0.787 121.272 120.500 -0.025 0.000 2.083 44 R HA 0.043 4.383 4.340 0.000 0.000 0.237 44 R C 0.010 176.355 176.300 0.074 0.000 1.137 44 R CA 1.194 57.349 56.100 0.091 0.000 0.951 44 R CB 0.013 30.502 30.300 0.315 0.000 0.851 44 R HN 0.378 nan 8.270 nan 0.000 0.434 45 F N 0.067 119.948 119.950 -0.116 0.000 2.557 45 F HA 0.449 4.976 4.527 0.000 0.000 0.336 45 F C 0.315 175.982 175.800 -0.222 0.000 1.058 45 F CA -0.893 57.027 58.000 -0.133 0.000 0.988 45 F CB 1.169 40.139 39.000 -0.050 0.000 1.275 45 F HN -0.316 nan 8.300 nan 0.000 0.488 46 K N 1.221 121.534 120.400 -0.146 0.000 2.409 46 K HA 0.474 4.794 4.320 0.000 0.000 0.252 46 K C -2.575 173.950 176.600 -0.125 0.000 1.036 46 K CA -1.818 54.307 56.287 -0.271 0.000 0.871 46 K CB 2.166 34.214 32.500 -0.754 0.000 1.374 46 K HN 0.214 nan 8.250 nan 0.000 0.459 47 P HA 0.158 nan 4.420 nan 0.000 0.317 47 P C -0.131 177.317 177.300 0.246 0.000 1.316 47 P CA 0.092 63.215 63.100 0.040 0.000 0.744 47 P CB 0.456 32.163 31.700 0.012 0.000 1.521 48 G N -1.750 107.192 108.800 0.237 0.000 2.399 48 G HA2 0.096 4.056 3.960 0.000 0.000 0.256 48 G HA3 0.096 4.056 3.960 0.000 0.000 0.256 48 G C -1.414 173.570 174.900 0.141 0.000 1.236 48 G CA -0.766 44.589 45.100 0.424 0.000 0.914 48 G HN 0.329 nan 8.290 nan 0.000 0.482 49 K N 2.234 122.659 120.400 0.042 0.000 2.366 49 K HA 0.112 4.432 4.320 0.000 0.000 0.279 49 K C -0.132 176.490 176.600 0.038 0.000 1.098 49 K CA 0.510 56.789 56.287 -0.013 0.000 1.087 49 K CB -0.293 32.182 32.500 -0.040 0.000 0.901 49 K HN 0.509 nan 8.250 nan 0.000 0.463 50 N N 0.607 119.315 118.700 0.014 0.000 2.696 50 N HA -0.173 4.567 4.740 0.000 0.000 0.256 50 N C -1.269 174.238 175.510 -0.006 0.000 1.031 50 N CA 0.614 53.672 53.050 0.013 0.000 0.730 50 N CB -1.089 37.413 38.487 0.025 0.000 0.894 50 N HN 0.192 nan 8.380 nan 0.000 0.544 51 V N -0.147 119.736 119.914 -0.052 0.000 2.498 51 V HA 0.577 4.697 4.120 0.000 0.000 0.283 51 V C 0.870 176.778 176.094 -0.310 0.000 1.015 51 V CA -0.563 61.643 62.300 -0.156 0.000 0.867 51 V CB 1.781 33.547 31.823 -0.095 0.000 1.025 51 V HN 0.450 nan 8.190 nan 0.000 0.441 52 G N 4.285 112.682 108.800 -0.672 0.000 2.477 52 G HA2 0.805 4.765 3.960 0.000 0.000 0.304 52 G HA3 0.805 4.765 3.960 0.000 0.000 0.304 52 G C -0.655 173.578 174.900 -1.111 0.000 1.175 52 G CA -0.606 43.991 45.100 -0.838 0.000 0.907 52 G HN 0.888 nan 8.290 nan 0.000 0.509 53 M N -0.156 119.156 119.600 -0.479 0.000 2.365 53 M HA 0.745 5.225 4.480 0.000 0.000 0.287 53 M C -0.540 175.786 176.300 0.043 0.000 1.154 53 M CA -0.545 54.651 55.300 -0.173 0.000 0.941 53 M CB 2.046 34.603 32.600 -0.071 0.000 1.704 53 M HN 1.000 nan 8.290 nan 0.000 0.479 54 G N 0.656 109.533 108.800 0.128 0.000 2.695 54 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 54 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 54 G C -0.385 174.495 174.900 -0.033 0.000 1.410 54 G CA -0.746 44.396 45.100 0.070 0.000 0.844 54 G HN 0.967 nan 8.290 nan 0.000 0.478 55 R N -0.614 119.823 120.500 -0.105 0.000 1.470 55 R HA -0.282 4.058 4.340 0.000 0.000 0.079 55 R C 1.110 177.182 176.300 -0.381 0.000 0.955 55 R CA 2.698 58.684 56.100 -0.190 0.000 0.737 55 R CB -1.381 28.858 30.300 -0.101 0.000 0.546 55 R HN 0.770 nan 8.270 nan 0.000 0.339 56 D N 0.644 120.885 120.400 -0.265 0.000 2.460 56 D HA 0.151 4.791 4.640 0.000 0.000 0.229 56 D C 0.183 176.406 176.300 -0.128 0.000 1.170 56 D CA -0.235 53.597 54.000 -0.280 0.000 0.827 56 D CB -0.490 40.263 40.800 -0.078 0.000 0.973 56 D HN 0.438 nan 8.370 nan 0.000 0.496 57 F N -0.864 119.101 119.950 0.025 0.000 3.006 57 F HA -0.250 4.277 4.527 0.000 0.000 0.289 57 F C 0.444 176.251 175.800 0.010 0.000 0.772 57 F CA 0.505 58.513 58.000 0.012 0.000 1.162 57 F CB -2.874 36.132 39.000 0.010 0.000 1.382 57 F HN -0.060 nan 8.300 nan 0.000 0.406 58 T N 3.083 117.725 114.554 0.147 0.000 2.853 58 T HA 0.427 4.777 4.350 0.000 0.000 0.298 58 T C 0.584 175.352 174.700 0.113 0.000 0.978 58 T CA -0.110 62.065 62.100 0.126 0.000 1.152 58 T CB 0.447 69.394 68.868 0.132 0.000 0.914 58 T HN 0.141 nan 8.240 nan 0.000 0.539 59 L N 5.972 127.221 121.223 0.043 0.000 2.265 59 L HA 0.580 4.920 4.340 0.000 0.000 0.289 59 L C -0.238 176.624 176.870 -0.014 0.000 1.033 59 L CA -0.925 53.872 54.840 -0.070 0.000 0.814 59 L CB 0.149 42.154 42.059 -0.089 0.000 1.203 59 L HN 0.611 nan 8.230 nan 0.000 0.423 60 F N 1.395 121.335 119.950 -0.016 0.000 2.579 60 F HA 0.905 5.432 4.527 0.000 0.000 0.324 60 F C 0.104 175.895 175.800 -0.015 0.000 1.058 60 F CA -1.423 56.565 58.000 -0.021 0.000 0.944 60 F CB 1.002 39.993 39.000 -0.015 0.000 1.245 60 F HN 0.405 nan 8.300 nan 0.000 0.477 61 A N 2.370 125.334 122.820 0.241 0.000 2.425 61 A HA 0.471 4.791 4.320 0.000 0.000 0.249 61 A C 0.273 178.022 177.584 0.275 0.000 1.084 61 A CA -0.421 51.706 52.037 0.150 0.000 0.781 61 A CB 0.240 19.300 19.000 0.100 0.000 1.019 61 A HN 1.050 nan 8.150 nan 0.000 0.490 62 L N 1.729 123.044 121.223 0.152 0.000 2.638 62 L HA 0.212 4.552 4.340 0.000 0.000 0.232 62 L C -0.132 176.802 176.870 0.107 0.000 1.099 62 L CA 0.311 55.255 54.840 0.174 0.000 0.883 62 L CB 0.700 42.824 42.059 0.108 0.000 1.136 62 L HN 0.707 nan 8.230 nan 0.000 0.492 63 V N -4.948 115.012 119.914 0.077 0.000 2.891 63 V HA 0.389 4.509 4.120 0.000 0.000 0.304 63 V C -1.150 174.971 176.094 0.045 0.000 1.171 63 V CA -1.079 61.254 62.300 0.053 0.000 0.943 63 V CB 1.725 33.573 31.823 0.041 0.000 1.037 63 V HN -0.074 nan 8.190 nan 0.000 0.427 64 D N 3.706 124.128 120.400 0.037 0.000 2.501 64 D HA 0.474 5.114 4.640 0.000 0.000 0.268 64 D C 0.674 176.993 176.300 0.031 0.000 1.361 64 D CA 1.988 56.007 54.000 0.032 0.000 1.258 64 D CB 0.282 41.096 40.800 0.025 0.000 1.136 64 D HN 1.074 nan 8.370 nan 0.000 0.528 65 G N -0.239 108.581 108.800 0.034 0.000 3.195 65 G HA2 0.613 4.573 3.960 0.000 0.000 0.217 65 G HA3 0.613 4.573 3.960 0.000 0.000 0.217 65 G C -1.007 173.916 174.900 0.039 0.000 1.166 65 G CA -0.388 44.733 45.100 0.034 0.000 0.812 65 G HN 0.207 nan 8.290 nan 0.000 0.617 66 V N -0.119 119.822 119.914 0.044 0.000 2.823 66 V HA 0.512 4.632 4.120 0.000 0.000 0.312 66 V C -0.181 175.948 176.094 0.058 0.000 1.072 66 V CA -0.691 61.641 62.300 0.053 0.000 0.937 66 V CB 1.968 33.826 31.823 0.058 0.000 1.013 66 V HN 0.493 nan 8.190 nan 0.000 0.430 67 V N 4.018 123.973 119.914 0.068 0.000 2.530 67 V HA 0.337 4.457 4.120 0.000 0.000 0.282 67 V C 0.114 176.270 176.094 0.104 0.000 1.048 67 V CA -0.170 62.163 62.300 0.054 0.000 0.997 67 V CB 0.983 32.845 31.823 0.066 0.000 0.987 67 V HN 1.044 nan 8.190 nan 0.000 0.477 68 E N 4.345 124.571 120.200 0.044 0.000 2.260 68 E HA 0.527 4.877 4.350 0.000 0.000 0.266 68 E C -1.623 174.966 176.600 -0.017 0.000 0.887 68 E CA -0.731 55.739 56.400 0.116 0.000 0.777 68 E CB 1.474 31.258 29.700 0.140 0.000 1.205 68 E HN 0.343 nan 8.360 nan 0.000 0.414 69 F N 1.949 121.904 119.950 0.010 0.000 2.394 69 F HA 0.304 4.831 4.527 0.000 0.000 0.340 69 F C 0.628 176.415 175.800 -0.021 0.000 1.105 69 F CA -0.205 57.784 58.000 -0.019 0.000 1.124 69 F CB 1.659 40.698 39.000 0.065 0.000 1.145 69 F HN 0.440 nan 8.300 nan 0.000 0.505 70 Q N 2.668 122.520 119.800 0.088 0.000 2.359 70 Q HA 0.241 4.581 4.340 0.000 0.000 0.274 70 Q C -2.051 174.034 176.000 0.142 0.000 1.074 70 Q CA -0.768 55.117 55.803 0.136 0.000 0.810 70 Q CB 2.488 31.378 28.738 0.252 0.000 1.342 70 Q HN 0.689 nan 8.270 nan 0.000 0.427 71 D N 2.201 122.665 120.400 0.107 0.000 2.349 71 D HA 0.269 4.909 4.640 0.000 0.000 0.232 71 D C -0.132 176.214 176.300 0.076 0.000 1.071 71 D CA -0.281 53.767 54.000 0.081 0.000 0.832 71 D CB 0.826 41.646 40.800 0.034 0.000 1.086 71 D HN 0.312 nan 8.370 nan 0.000 0.504 72 R N 3.094 123.661 120.500 0.113 0.000 2.515 72 R HA 0.309 4.649 4.340 0.000 0.000 0.294 72 R C 1.286 177.620 176.300 0.057 0.000 1.021 72 R CA 0.202 56.343 56.100 0.068 0.000 1.081 72 R CB -0.010 30.334 30.300 0.073 0.000 1.263 72 R HN 0.774 nan 8.270 nan 0.000 0.557 73 G N 2.157 110.980 108.800 0.039 0.000 2.660 73 G HA2 -0.408 3.552 3.960 0.000 0.000 0.321 73 G HA3 -0.408 3.552 3.960 0.000 0.000 0.321 73 G C 0.791 175.701 174.900 0.018 0.000 1.246 73 G CA 0.310 45.420 45.100 0.017 0.000 1.000 73 G HN 0.330 nan 8.290 nan 0.000 0.550 74 R N 0.533 121.040 120.500 0.013 0.000 2.369 74 R HA 0.195 4.535 4.340 0.000 0.000 0.200 74 R C 2.252 178.568 176.300 0.027 0.000 1.046 74 R CA 0.768 56.875 56.100 0.011 0.000 1.057 74 R CB -0.632 29.671 30.300 0.005 0.000 0.888 74 R HN 0.524 nan 8.270 nan 0.000 0.474 75 L N -1.178 120.078 121.223 0.056 0.000 2.515 75 L HA 0.209 4.549 4.340 0.000 0.000 0.223 75 L C 0.548 177.526 176.870 0.180 0.000 1.079 75 L CA 0.479 55.381 54.840 0.103 0.000 0.857 75 L CB 0.397 42.513 42.059 0.095 0.000 1.050 75 L HN 0.342 nan 8.230 nan 0.000 0.476 76 G N 0.261 109.146 108.800 0.142 0.000 2.354 76 G HA2 -0.032 3.928 3.960 0.000 0.000 0.582 76 G HA3 -0.032 3.928 3.960 0.000 0.000 0.582 76 G C -1.291 173.662 174.900 0.088 0.000 1.316 76 G CA -0.967 44.166 45.100 0.055 0.000 0.995 76 G HN 0.068 nan 8.290 nan 0.000 0.573 77 R N -0.443 119.965 120.500 -0.154 0.000 2.460 77 R HA 0.665 5.005 4.340 0.000 0.000 0.303 77 R C -1.306 174.872 176.300 -0.204 0.000 0.968 77 R CA -0.596 55.419 56.100 -0.142 0.000 0.889 77 R CB 1.571 31.595 30.300 -0.459 0.000 1.123 77 R HN 0.481 nan 8.270 nan 0.000 0.455 78 Y N 0.165 120.412 120.300 -0.088 0.000 2.570 78 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 78 Y C -0.277 175.414 175.900 -0.348 0.000 1.014 78 Y CA -1.030 57.010 58.100 -0.100 0.000 1.063 78 Y CB 2.192 40.703 38.460 0.084 0.000 1.272 78 Y HN 0.159 nan 8.280 nan 0.000 0.477 79 V N 3.570 123.307 119.914 -0.294 0.000 2.525 79 V HA 0.437 4.557 4.120 0.000 0.000 0.299 79 V C -0.658 175.158 176.094 -0.463 0.000 1.034 79 V CA -0.808 61.140 62.300 -0.587 0.000 0.863 79 V CB 1.144 32.637 31.823 -0.550 0.000 0.999 79 V HN 0.813 nan 8.190 nan 0.000 0.423 80 H N 3.146 122.147 119.070 -0.115 0.000 2.824 80 H HA 0.804 5.360 4.556 0.000 0.000 0.345 80 H C -1.185 174.101 175.328 -0.070 0.000 1.252 80 H CA -1.099 54.909 56.048 -0.066 0.000 1.246 80 H CB 2.393 32.141 29.762 -0.023 0.000 1.908 80 H HN 0.337 nan 8.280 nan 0.000 0.601 81 V N 2.028 122.007 119.914 0.108 0.000 2.439 81 V HA 0.188 4.308 4.120 0.000 0.000 0.277 81 V C -0.018 176.111 176.094 0.059 0.000 1.008 81 V CA -0.905 61.429 62.300 0.057 0.000 0.846 81 V CB 1.048 32.890 31.823 0.032 0.000 1.031 81 V HN 0.689 nan 8.190 nan 0.000 0.441 82 R N 5.816 126.354 120.500 0.063 0.000 2.347 82 R HA 0.471 4.811 4.340 0.000 0.000 0.304 82 R C -2.240 174.082 176.300 0.036 0.000 1.072 82 R CA -1.091 55.035 56.100 0.043 0.000 0.980 82 R CB 0.681 31.008 30.300 0.045 0.000 0.986 82 R HN 0.358 nan 8.270 nan 0.000 0.448 83 P HA -0.032 nan 4.420 nan 0.000 0.330 83 P C -0.646 176.669 177.300 0.025 0.000 1.436 83 P CA 0.064 63.179 63.100 0.025 0.000 0.845 83 P CB 0.165 31.877 31.700 0.020 0.000 2.027 84 L N -5.351 115.884 121.223 0.021 0.000 2.592 84 L HA 0.758 5.098 4.340 0.000 0.000 0.258 84 L C -0.362 176.518 176.870 0.016 0.000 0.926 84 L CA -1.762 53.090 54.840 0.020 0.000 0.885 84 L CB 0.050 42.122 42.059 0.022 0.000 1.380 84 L HN 0.408 nan 8.230 nan 0.000 0.415 85 A N 0.000 122.829 122.820 0.015 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.044 52.037 0.012 0.000 0.836 85 A CB 0.000 19.007 19.000 0.011 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486