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 1irj_1_F DATA FIRST_RESID 3 DATA SEQUENCE CKMSQLERNI ETIINTFHQY SVKLGHPDTL NQGEFKELVR KDLQNFLKKE DATA SEQUENCE NKNEKVIEHI MEDLDTNADK QLSFEEFIML MARL 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.993 174.990 0.005 0.000 1.270 3 C CA 0.000 59.021 59.018 0.004 0.000 1.963 3 C CB 0.000 27.742 27.740 0.004 0.000 2.134 4 K N 1.774 122.178 120.400 0.007 0.000 2.589 4 K HA 0.557 4.878 4.320 0.001 0.000 0.298 4 K C -1.240 175.366 176.600 0.009 0.000 1.136 4 K CA -0.032 56.260 56.287 0.008 0.000 1.020 4 K CB -0.073 32.432 32.500 0.007 0.000 1.345 4 K HN 0.511 nan 8.250 nan 0.000 0.478 5 M N 2.465 122.072 119.600 0.011 0.000 2.288 5 M HA 0.367 4.848 4.480 0.001 0.000 0.334 5 M C 0.552 176.861 176.300 0.015 0.000 1.150 5 M CA -0.762 54.546 55.300 0.014 0.000 1.118 5 M CB 1.646 34.256 32.600 0.016 0.000 1.501 5 M HN 0.802 nan 8.290 nan 0.000 0.462 6 S N 0.421 116.130 115.700 0.016 0.000 2.655 6 S HA 0.111 4.581 4.470 0.001 0.000 0.265 6 S C 0.681 175.293 174.600 0.019 0.000 1.240 6 S CA -0.602 57.607 58.200 0.016 0.000 0.986 6 S CB 1.183 64.392 63.200 0.015 0.000 0.985 6 S HN 0.850 nan 8.310 nan 0.000 0.562 7 Q N -0.745 119.067 119.800 0.019 0.000 2.124 7 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 7 Q C 1.840 177.856 176.000 0.026 0.000 0.977 7 Q CA 1.406 57.222 55.803 0.022 0.000 0.850 7 Q CB -0.296 28.454 28.738 0.019 0.000 0.901 7 Q HN 0.765 nan 8.270 nan 0.000 0.429 8 L N 0.695 121.932 121.223 0.024 0.000 2.072 8 L HA -0.096 4.245 4.340 0.001 0.000 0.205 8 L C 1.730 178.620 176.870 0.033 0.000 1.079 8 L CA 1.831 56.687 54.840 0.027 0.000 0.752 8 L CB -0.258 41.814 42.059 0.021 0.000 0.906 8 L HN 0.182 nan 8.230 nan 0.000 0.436 9 E N -0.823 119.394 120.200 0.029 0.000 2.110 9 E HA -0.260 4.091 4.350 0.001 0.000 0.193 9 E C 2.225 178.847 176.600 0.038 0.000 0.988 9 E CA 0.953 57.373 56.400 0.033 0.000 0.804 9 E CB -0.107 29.608 29.700 0.025 0.000 0.745 9 E HN 0.246 nan 8.360 nan 0.000 0.458 10 R N 1.392 121.912 120.500 0.034 0.000 2.075 10 R HA -0.059 4.282 4.340 0.001 0.000 0.232 10 R C 1.766 178.096 176.300 0.049 0.000 1.126 10 R CA 1.402 57.524 56.100 0.037 0.000 0.963 10 R CB -0.303 30.016 30.300 0.031 0.000 0.858 10 R HN 0.115 nan 8.270 nan 0.000 0.435 11 N N 0.197 118.928 118.700 0.052 0.000 2.142 11 N HA -0.095 4.645 4.740 0.001 0.000 0.186 11 N C 1.842 177.404 175.510 0.087 0.000 1.023 11 N CA 1.596 54.685 53.050 0.065 0.000 0.852 11 N CB -0.069 38.453 38.487 0.058 0.000 0.998 11 N HN 0.266 nan 8.380 nan 0.000 0.424 12 I N 1.583 122.202 120.570 0.082 0.000 2.179 12 I HA -0.242 3.928 4.170 0.001 0.000 0.242 12 I C 2.534 178.725 176.117 0.123 0.000 1.088 12 I CA 1.118 62.484 61.300 0.110 0.000 1.357 12 I CB -0.278 37.776 38.000 0.090 0.000 1.051 12 I HN 0.215 nan 8.210 nan 0.000 0.409 13 E N 0.521 120.771 120.200 0.083 0.000 2.118 13 E HA -0.238 4.113 4.350 0.001 0.000 0.195 13 E C 2.009 178.658 176.600 0.082 0.000 0.992 13 E CA 1.947 58.385 56.400 0.063 0.000 0.804 13 E CB 0.068 29.792 29.700 0.039 0.000 0.741 13 E HN 0.441 nan 8.360 nan 0.000 0.458 14 T N 1.209 115.820 114.554 0.095 0.000 2.737 14 T HA -0.100 4.250 4.350 0.001 0.000 0.265 14 T C 1.944 176.743 174.700 0.166 0.000 1.038 14 T CA 1.243 63.409 62.100 0.110 0.000 1.144 14 T CB -0.173 68.753 68.868 0.096 0.000 0.866 14 T HN 0.181 nan 8.240 nan 0.000 0.434 15 I N 0.816 121.511 120.570 0.208 0.000 2.127 15 I HA -0.184 3.987 4.170 0.001 0.000 0.241 15 I C 2.330 178.700 176.117 0.421 0.000 1.075 15 I CA 1.477 62.975 61.300 0.330 0.000 1.334 15 I CB -0.438 37.765 38.000 0.338 0.000 1.040 15 I HN 0.225 nan 8.210 nan 0.000 0.405 16 I N 0.732 121.485 120.570 0.304 0.000 2.194 16 I HA -0.351 3.819 4.170 0.001 0.000 0.246 16 I C 1.980 178.223 176.117 0.210 0.000 1.093 16 I CA 1.899 63.218 61.300 0.031 0.000 1.355 16 I CB -0.603 37.313 38.000 -0.140 0.000 1.046 16 I HN 0.374 nan 8.210 nan 0.000 0.413 17 N N -0.375 118.425 118.700 0.167 0.000 2.354 17 N HA -0.088 4.653 4.740 0.001 0.000 0.179 17 N C 1.281 176.917 175.510 0.211 0.000 1.021 17 N CA 1.115 54.258 53.050 0.156 0.000 0.887 17 N CB 0.105 38.643 38.487 0.085 0.000 0.974 17 N HN 0.259 nan 8.380 nan 0.000 0.437 18 T N -0.110 114.583 114.554 0.232 0.000 3.148 18 T HA 0.005 4.355 4.350 0.001 0.000 0.253 18 T C 0.877 175.684 174.700 0.179 0.000 1.134 18 T CA 0.278 62.500 62.100 0.203 0.000 1.051 18 T CB -0.062 68.910 68.868 0.172 0.000 0.959 18 T HN 0.215 nan 8.240 nan 0.000 0.525 19 F N 1.284 121.282 119.950 0.080 0.000 2.315 19 F HA 0.182 4.709 4.527 0.001 0.000 0.284 19 F C 1.762 177.505 175.800 -0.095 0.000 1.049 19 F CA 0.630 58.580 58.000 -0.082 0.000 1.323 19 F CB -0.067 38.936 39.000 0.004 0.000 1.113 19 F HN 0.107 nan 8.300 nan 0.000 0.544 20 H N -0.146 118.940 119.070 0.026 0.000 2.562 20 H HA 0.008 4.565 4.556 0.001 0.000 0.272 20 H C 1.865 177.161 175.328 -0.053 0.000 1.019 20 H CA 0.966 56.971 56.048 -0.070 0.000 1.160 20 H CB -0.266 29.499 29.762 0.005 0.000 1.334 20 H HN 0.458 nan 8.280 nan 0.000 0.611 21 Q N -0.571 119.291 119.800 0.103 0.000 2.226 21 Q HA -0.077 4.263 4.340 0.001 0.000 0.199 21 Q C 0.784 176.812 176.000 0.047 0.000 0.945 21 Q CA 0.774 56.644 55.803 0.113 0.000 0.861 21 Q CB 0.282 29.152 28.738 0.221 0.000 0.953 21 Q HN 0.479 nan 8.270 nan 0.000 0.490 22 Y N -0.031 120.158 120.300 -0.185 0.000 2.523 22 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 22 Y C 2.420 178.168 175.900 -0.253 0.000 1.139 22 Y CA 0.841 58.825 58.100 -0.195 0.000 1.296 22 Y CB 0.349 38.689 38.460 -0.200 0.000 1.045 22 Y HN 0.235 nan 8.280 nan 0.000 0.538 23 S N -1.852 113.715 115.700 -0.222 0.000 2.478 23 S HA -0.008 4.462 4.470 0.001 0.000 0.222 23 S C 1.503 176.014 174.600 -0.147 0.000 1.008 23 S CA 0.524 58.545 58.200 -0.298 0.000 0.928 23 S CB -0.440 62.398 63.200 -0.602 0.000 0.781 23 S HN 0.146 nan 8.310 nan 0.000 0.518 24 V N 1.357 121.215 119.914 -0.093 0.000 3.415 24 V HA 0.331 4.451 4.120 0.001 0.000 0.325 24 V C 1.131 177.199 176.094 -0.043 0.000 1.313 24 V CA 0.261 62.538 62.300 -0.038 0.000 1.228 24 V CB -0.748 31.071 31.823 -0.008 0.000 1.131 24 V HN 0.428 nan 8.190 nan 0.000 0.433 25 K N -0.028 120.335 120.400 -0.062 0.000 2.313 25 K HA 0.353 4.673 4.320 0.001 0.000 0.197 25 K C 0.069 176.646 176.600 -0.038 0.000 1.061 25 K CA 0.479 56.727 56.287 -0.064 0.000 0.980 25 K CB 0.550 32.991 32.500 -0.099 0.000 0.888 25 K HN 0.350 nan 8.250 nan 0.000 0.502 26 L N -0.387 120.820 121.223 -0.027 0.000 2.371 26 L HA 0.406 4.747 4.340 0.001 0.000 0.262 26 L C 0.755 177.631 176.870 0.010 0.000 1.006 26 L CA -0.879 53.955 54.840 -0.009 0.000 0.818 26 L CB 1.701 43.757 42.059 -0.006 0.000 1.354 26 L HN 0.289 nan 8.230 nan 0.000 0.415 27 G N 0.409 109.222 108.800 0.021 0.000 2.596 27 G HA2 -0.368 3.593 3.960 0.001 0.000 0.334 27 G HA3 -0.368 3.593 3.960 0.001 0.000 0.334 27 G C 0.079 175.035 174.900 0.093 0.000 1.351 27 G CA 0.525 45.653 45.100 0.046 0.000 0.965 27 G HN 0.960 nan 8.290 nan 0.000 0.533 28 H N 2.151 121.217 119.070 -0.008 0.000 3.107 28 H HA 0.175 4.731 4.556 0.000 0.000 0.301 28 H C -0.999 174.323 175.328 -0.011 0.000 0.981 28 H CA -0.740 55.307 56.048 -0.002 0.000 1.443 28 H CB 0.872 30.638 29.762 0.008 0.000 1.479 28 H HN 0.123 nan 8.280 nan 0.000 0.564 29 P HA -0.167 nan 4.420 nan 0.000 0.215 29 P C 0.686 177.949 177.300 -0.061 0.000 1.153 29 P CA 1.188 64.336 63.100 0.081 0.000 0.853 29 P CB 0.279 32.057 31.700 0.130 0.000 0.788 30 D N -1.251 119.048 120.400 -0.168 0.000 2.378 30 D HA -0.021 4.620 4.640 0.001 0.000 0.227 30 D C 0.897 177.042 176.300 -0.258 0.000 1.012 30 D CA 0.948 54.827 54.000 -0.201 0.000 0.905 30 D CB -0.322 40.387 40.800 -0.152 0.000 0.895 30 D HN 0.326 nan 8.370 nan 0.000 0.532 31 T N -1.570 112.769 114.554 -0.358 0.000 2.949 31 T HA 0.593 4.943 4.350 0.001 0.000 0.287 31 T C -0.491 174.094 174.700 -0.191 0.000 1.034 31 T CA -0.986 60.997 62.100 -0.195 0.000 1.018 31 T CB 2.397 71.164 68.868 -0.168 0.000 1.135 31 T HN -0.133 nan 8.240 nan 0.000 0.532 32 L N 2.709 123.863 121.223 -0.116 0.000 2.376 32 L HA 0.522 4.863 4.340 0.001 0.000 0.275 32 L C -0.177 176.667 176.870 -0.044 0.000 0.987 32 L CA -0.432 54.327 54.840 -0.135 0.000 0.828 32 L CB 1.615 43.563 42.059 -0.184 0.000 1.249 32 L HN 1.021 nan 8.230 nan 0.000 0.409 33 N N 2.306 121.000 118.700 -0.010 0.000 2.465 33 N HA 0.153 4.894 4.740 0.001 0.000 0.294 33 N C 0.572 176.127 175.510 0.075 0.000 1.333 33 N CA -0.029 53.033 53.050 0.019 0.000 0.932 33 N CB -0.092 38.409 38.487 0.024 0.000 1.092 33 N HN 0.653 nan 8.380 nan 0.000 0.519 34 Q N -1.552 118.300 119.800 0.087 0.000 2.123 34 Q HA 0.105 4.445 4.340 0.001 0.000 0.196 34 Q C 1.773 177.876 176.000 0.172 0.000 0.958 34 Q CA 1.154 57.047 55.803 0.150 0.000 0.841 34 Q CB -0.513 28.285 28.738 0.100 0.000 0.915 34 Q HN 0.780 nan 8.270 nan 0.000 0.455 35 G N 0.600 109.464 108.800 0.106 0.000 2.394 35 G HA2 -0.232 3.729 3.960 0.001 0.000 0.214 35 G HA3 -0.232 3.729 3.960 0.001 0.000 0.214 35 G C 1.039 175.998 174.900 0.099 0.000 1.176 35 G CA 0.644 45.794 45.100 0.083 0.000 0.786 35 G HN 0.393 nan 8.290 nan 0.000 0.533 36 E N -0.361 119.898 120.200 0.098 0.000 2.118 36 E HA -0.147 4.203 4.350 0.001 0.000 0.195 36 E C 2.059 178.764 176.600 0.175 0.000 0.992 36 E CA 0.881 57.351 56.400 0.118 0.000 0.804 36 E CB -0.214 29.515 29.700 0.048 0.000 0.741 36 E HN 0.434 nan 8.360 nan 0.000 0.458 37 F N 2.268 122.218 119.950 0.001 0.000 2.084 37 F HA -0.135 4.392 4.527 0.001 0.000 0.296 37 F C 2.200 178.015 175.800 0.025 0.000 1.111 37 F CA 1.325 59.319 58.000 -0.010 0.000 1.224 37 F CB -0.100 38.911 39.000 0.019 0.000 0.991 37 F HN -0.237 nan 8.300 nan 0.000 0.471 38 K N 1.222 121.589 120.400 -0.055 0.000 2.147 38 K HA -0.255 4.065 4.320 0.001 0.000 0.205 38 K C 2.024 178.570 176.600 -0.089 0.000 1.049 38 K CA 1.831 58.031 56.287 -0.146 0.000 0.936 38 K CB -0.593 31.904 32.500 -0.005 0.000 0.722 38 K HN 0.556 nan 8.250 nan 0.000 0.446 39 E N 0.493 120.707 120.200 0.023 0.000 2.153 39 E HA -0.165 4.185 4.350 0.001 0.000 0.194 39 E C 2.169 178.868 176.600 0.165 0.000 0.988 39 E CA 0.769 57.244 56.400 0.126 0.000 0.811 39 E CB -0.044 29.777 29.700 0.202 0.000 0.746 39 E HN 0.367 nan 8.360 nan 0.000 0.466 40 L N -0.108 121.081 121.223 -0.056 0.000 2.131 40 L HA -0.079 4.261 4.340 0.001 0.000 0.206 40 L C 2.153 178.886 176.870 -0.229 0.000 1.087 40 L CA 0.502 55.117 54.840 -0.373 0.000 0.767 40 L CB 0.038 41.762 42.059 -0.558 0.000 0.917 40 L HN 0.038 nan 8.230 nan 0.000 0.441 41 V N 0.368 120.115 119.914 -0.278 0.000 2.237 41 V HA -0.297 3.823 4.120 0.001 0.000 0.245 41 V C 2.712 178.741 176.094 -0.109 0.000 1.046 41 V CA 2.281 64.441 62.300 -0.233 0.000 1.007 41 V CB -0.742 30.876 31.823 -0.342 0.000 0.638 41 V HN 0.504 nan 8.190 nan 0.000 0.445 42 R N 0.094 120.546 120.500 -0.080 0.000 2.088 42 R HA -0.201 4.140 4.340 0.001 0.000 0.232 42 R C 2.540 178.835 176.300 -0.009 0.000 1.136 42 R CA 1.934 58.016 56.100 -0.030 0.000 0.926 42 R CB -0.411 29.883 30.300 -0.011 0.000 0.837 42 R HN 0.299 nan 8.270 nan 0.000 0.429 43 K N 0.751 121.166 120.400 0.025 0.000 1.975 43 K HA -0.211 4.110 4.320 0.001 0.000 0.225 43 K C 1.591 178.200 176.600 0.015 0.000 1.050 43 K CA 2.431 58.751 56.287 0.054 0.000 0.992 43 K CB -0.659 31.943 32.500 0.170 0.000 0.738 43 K HN 0.307 nan 8.250 nan 0.000 0.446 44 D N 0.474 120.869 120.400 -0.008 0.000 2.154 44 D HA -0.048 4.592 4.640 0.001 0.000 0.211 44 D C 0.861 177.124 176.300 -0.062 0.000 0.977 44 D CA 0.395 54.375 54.000 -0.033 0.000 0.869 44 D CB -0.209 40.570 40.800 -0.036 0.000 1.022 44 D HN 0.186 nan 8.370 nan 0.000 0.461 45 L N 2.229 123.423 121.223 -0.050 0.000 2.583 45 L HA -0.026 4.314 4.340 0.001 0.000 0.280 45 L C 1.362 178.216 176.870 -0.027 0.000 1.261 45 L CA 0.233 55.055 54.840 -0.030 0.000 1.164 45 L CB -0.247 41.833 42.059 0.035 0.000 1.402 45 L HN 0.002 nan 8.230 nan 0.000 0.443 46 Q N 0.247 120.013 119.800 -0.056 0.000 2.280 46 Q HA 0.058 4.398 4.340 0.001 0.000 0.228 46 Q C 0.945 176.932 176.000 -0.023 0.000 0.857 46 Q CA 0.225 56.008 55.803 -0.033 0.000 0.939 46 Q CB 0.570 29.285 28.738 -0.038 0.000 1.114 46 Q HN 0.651 nan 8.270 nan 0.000 0.514 47 N N -0.331 118.335 118.700 -0.057 0.000 2.510 47 N HA 0.108 4.848 4.740 0.001 0.000 0.186 47 N C 0.972 176.580 175.510 0.164 0.000 1.051 47 N CA 0.449 53.492 53.050 -0.012 0.000 0.877 47 N CB 0.149 38.564 38.487 -0.119 0.000 1.183 47 N HN 0.077 nan 8.380 nan 0.000 0.443 48 F N 0.254 120.201 119.950 -0.005 0.000 2.367 48 F HA 0.210 4.738 4.527 0.000 0.000 0.298 48 F C 0.676 176.472 175.800 -0.006 0.000 1.094 48 F CA 0.466 58.462 58.000 -0.005 0.000 1.409 48 F CB 0.469 39.466 39.000 -0.004 0.000 1.064 48 F HN -0.083 nan 8.300 nan 0.000 0.528 49 L N 0.734 122.064 121.223 0.179 0.000 3.186 49 L HA 0.142 4.482 4.340 0.001 0.000 0.292 49 L C 0.905 177.805 176.870 0.050 0.000 1.303 49 L CA -0.410 54.484 54.840 0.089 0.000 0.940 49 L CB 0.248 42.341 42.059 0.055 0.000 1.358 49 L HN -0.052 nan 8.230 nan 0.000 0.581 50 K N 1.551 121.985 120.400 0.056 0.000 1.964 50 K HA -0.159 4.161 4.320 0.001 0.000 0.218 50 K C 1.242 177.856 176.600 0.023 0.000 1.043 50 K CA 1.308 57.614 56.287 0.031 0.000 0.966 50 K CB -0.590 31.930 32.500 0.033 0.000 0.739 50 K HN 0.235 nan 8.250 nan 0.000 0.443 51 K N 1.898 122.313 120.400 0.025 0.000 3.277 51 K HA 0.034 4.355 4.320 0.001 0.000 0.291 51 K C -0.387 176.222 176.600 0.015 0.000 0.994 51 K CA 0.495 56.792 56.287 0.017 0.000 1.147 51 K CB -0.568 31.941 32.500 0.015 0.000 1.185 51 K HN 0.657 nan 8.250 nan 0.000 0.422 52 E N -0.762 119.448 120.200 0.017 0.000 2.594 52 E HA -0.036 4.314 4.350 0.001 0.000 0.173 52 E C 0.244 176.854 176.600 0.016 0.000 0.905 52 E CA -0.205 56.205 56.400 0.017 0.000 1.344 52 E CB -0.514 29.201 29.700 0.023 0.000 1.156 52 E HN 0.413 nan 8.360 nan 0.000 0.578 53 N N 1.379 120.085 118.700 0.010 0.000 2.273 53 N HA 0.078 4.818 4.740 0.001 0.000 0.192 53 N C 1.259 176.771 175.510 0.003 0.000 1.132 53 N CA -0.009 53.041 53.050 -0.000 0.000 0.887 53 N CB 0.338 38.820 38.487 -0.009 0.000 1.048 53 N HN -0.027 nan 8.380 nan 0.000 0.490 54 K N 0.417 120.820 120.400 0.006 0.000 2.147 54 K HA -0.051 4.269 4.320 0.001 0.000 0.205 54 K C -0.138 176.467 176.600 0.008 0.000 1.049 54 K CA 0.915 57.205 56.287 0.006 0.000 0.936 54 K CB -0.153 32.350 32.500 0.005 0.000 0.722 54 K HN 0.296 nan 8.250 nan 0.000 0.446 55 N N 1.788 120.494 118.700 0.010 0.000 2.621 55 N HA 0.022 4.762 4.740 0.001 0.000 0.237 55 N C 0.146 175.672 175.510 0.026 0.000 0.997 55 N CA -0.275 52.784 53.050 0.015 0.000 0.918 55 N CB 1.224 39.716 38.487 0.008 0.000 1.122 55 N HN 0.211 nan 8.380 nan 0.000 0.510 56 E N 1.929 122.147 120.200 0.030 0.000 2.267 56 E HA -0.215 4.135 4.350 0.001 0.000 0.197 56 E C 0.805 177.449 176.600 0.073 0.000 0.998 56 E CA 0.945 57.371 56.400 0.044 0.000 0.830 56 E CB 0.062 29.786 29.700 0.040 0.000 0.751 56 E HN 0.309 nan 8.360 nan 0.000 0.491 57 K N 0.723 121.164 120.400 0.069 0.000 2.365 57 K HA 0.019 4.340 4.320 0.001 0.000 0.199 57 K C 2.016 178.685 176.600 0.116 0.000 1.045 57 K CA 0.532 56.880 56.287 0.101 0.000 0.962 57 K CB 0.105 32.645 32.500 0.067 0.000 0.759 57 K HN 0.147 nan 8.250 nan 0.000 0.469 58 V N 1.333 121.285 119.914 0.064 0.000 2.649 58 V HA -0.096 4.025 4.120 0.001 0.000 0.248 58 V C 1.996 178.160 176.094 0.116 0.000 1.054 58 V CA 0.872 63.197 62.300 0.042 0.000 1.073 58 V CB -0.211 31.619 31.823 0.012 0.000 0.699 58 V HN 0.127 nan 8.190 nan 0.000 0.463 59 I N 0.086 120.730 120.570 0.124 0.000 2.928 59 I HA -0.062 4.109 4.170 0.001 0.000 0.266 59 I C 2.301 178.584 176.117 0.278 0.000 1.234 59 I CA 1.014 62.413 61.300 0.164 0.000 1.483 59 I CB -1.005 37.032 38.000 0.060 0.000 1.097 59 I HN 0.457 nan 8.210 nan 0.000 0.455 60 E N 0.086 120.434 120.200 0.246 0.000 2.072 60 E HA -0.209 4.141 4.350 0.001 0.000 0.191 60 E C 1.980 178.687 176.600 0.179 0.000 0.985 60 E CA 1.073 57.605 56.400 0.220 0.000 0.801 60 E CB -0.111 29.697 29.700 0.180 0.000 0.750 60 E HN 0.534 nan 8.360 nan 0.000 0.452 61 H N 0.260 119.384 119.070 0.090 0.000 2.428 61 H HA 0.017 4.573 4.556 0.001 0.000 0.296 61 H C 1.912 177.284 175.328 0.074 0.000 1.062 61 H CA 0.900 56.987 56.048 0.064 0.000 1.350 61 H CB 0.014 29.805 29.762 0.048 0.000 1.403 61 H HN 0.123 nan 8.280 nan 0.000 0.533 62 I N -0.372 120.346 120.570 0.246 0.000 2.353 62 I HA -0.238 3.932 4.170 0.001 0.000 0.248 62 I C 2.280 178.501 176.117 0.173 0.000 1.119 62 I CA 0.976 62.407 61.300 0.219 0.000 1.417 62 I CB -0.113 38.056 38.000 0.282 0.000 1.078 62 I HN 0.280 nan 8.210 nan 0.000 0.421 63 M N 1.488 121.211 119.600 0.206 0.000 2.067 63 M HA -0.202 4.278 4.480 0.001 0.000 0.260 63 M C 2.005 178.226 176.300 -0.131 0.000 1.069 63 M CA 1.943 57.181 55.300 -0.103 0.000 1.117 63 M CB -0.567 32.076 32.600 0.071 0.000 1.334 63 M HN 0.091 nan 8.290 nan 0.000 0.407 64 E N -0.039 120.128 120.200 -0.056 0.000 2.051 64 E HA -0.252 4.098 4.350 0.001 0.000 0.192 64 E C 1.819 178.384 176.600 -0.059 0.000 0.991 64 E CA 1.587 57.940 56.400 -0.078 0.000 0.799 64 E CB -0.555 29.073 29.700 -0.119 0.000 0.748 64 E HN 0.748 nan 8.360 nan 0.000 0.449 65 D N 1.100 121.487 120.400 -0.021 0.000 2.133 65 D HA -0.192 4.448 4.640 0.001 0.000 0.192 65 D C 1.857 178.138 176.300 -0.032 0.000 1.001 65 D CA 1.178 55.174 54.000 -0.006 0.000 0.844 65 D CB -0.135 40.687 40.800 0.036 0.000 0.944 65 D HN 0.105 nan 8.370 nan 0.000 0.447 66 L N -0.397 120.792 121.223 -0.057 0.000 2.376 66 L HA -0.011 4.329 4.340 0.001 0.000 0.219 66 L C 0.746 177.561 176.870 -0.092 0.000 1.133 66 L CA 0.271 55.061 54.840 -0.083 0.000 0.816 66 L CB -0.369 41.615 42.059 -0.125 0.000 0.933 66 L HN 0.139 nan 8.230 nan 0.000 0.449 67 D N 0.094 120.438 120.400 -0.094 0.000 2.347 67 D HA 0.043 4.684 4.640 0.001 0.000 0.235 67 D C 1.165 177.435 176.300 -0.050 0.000 1.149 67 D CA 0.102 54.058 54.000 -0.074 0.000 0.850 67 D CB 1.434 42.186 40.800 -0.079 0.000 1.061 67 D HN 0.092 nan 8.370 nan 0.000 0.487 68 T N 1.547 116.076 114.554 -0.041 0.000 2.814 68 T HA -0.139 4.212 4.350 0.001 0.000 0.254 68 T C 1.457 176.143 174.700 -0.023 0.000 1.037 68 T CA 0.784 62.866 62.100 -0.031 0.000 1.143 68 T CB -0.408 68.442 68.868 -0.031 0.000 0.866 68 T HN 0.396 nan 8.240 nan 0.000 0.431 69 N N 2.943 121.633 118.700 -0.018 0.000 2.519 69 N HA 0.163 4.903 4.740 0.001 0.000 0.186 69 N C 0.764 176.268 175.510 -0.011 0.000 1.062 69 N CA 0.662 53.706 53.050 -0.010 0.000 0.910 69 N CB -0.867 37.619 38.487 -0.002 0.000 0.958 69 N HN 0.878 nan 8.380 nan 0.000 0.445 70 A N 0.629 123.439 122.820 -0.018 0.000 1.848 70 A HA -0.103 4.217 4.320 0.001 0.000 0.241 70 A C 0.310 177.887 177.584 -0.012 0.000 1.341 70 A CA 0.783 52.809 52.037 -0.019 0.000 0.706 70 A CB -1.670 17.320 19.000 -0.017 0.000 1.189 70 A HN 0.795 nan 8.150 nan 0.000 0.259 71 D N 0.895 121.288 120.400 -0.013 0.000 2.640 71 D HA 0.084 4.725 4.640 0.001 0.000 0.282 71 D C 0.216 176.513 176.300 -0.006 0.000 1.558 71 D CA 0.205 54.204 54.000 -0.003 0.000 0.820 71 D CB -0.536 40.270 40.800 0.009 0.000 1.243 71 D HN 0.786 nan 8.370 nan 0.000 0.456 72 K N 0.047 120.435 120.400 -0.019 0.000 3.451 72 K HA -0.260 4.061 4.320 0.001 0.000 0.273 72 K C -0.452 176.136 176.600 -0.021 0.000 0.944 72 K CA 0.878 57.150 56.287 -0.024 0.000 0.734 72 K CB -1.103 31.389 32.500 -0.013 0.000 1.437 72 K HN 0.409 nan 8.250 nan 0.000 0.454 73 Q N 0.006 119.786 119.800 -0.033 0.000 2.527 73 Q HA 0.550 4.890 4.340 0.001 0.000 0.280 73 Q C -1.964 174.012 176.000 -0.040 0.000 0.977 73 Q CA -0.653 55.134 55.803 -0.028 0.000 0.837 73 Q CB 1.524 30.262 28.738 0.001 0.000 1.454 73 Q HN 0.271 nan 8.270 nan 0.000 0.387 74 L N 2.446 123.651 121.223 -0.029 0.000 2.343 74 L HA 0.642 4.982 4.340 0.001 0.000 0.278 74 L C -0.228 176.747 176.870 0.175 0.000 0.996 74 L CA -0.769 54.081 54.840 0.016 0.000 0.831 74 L CB 1.834 43.858 42.059 -0.058 0.000 1.232 74 L HN 0.815 nan 8.230 nan 0.000 0.413 75 S N 1.574 117.361 115.700 0.146 0.000 2.669 75 S HA 0.270 4.741 4.470 0.001 0.000 0.270 75 S C 0.896 175.593 174.600 0.162 0.000 1.225 75 S CA -0.500 57.821 58.200 0.203 0.000 0.991 75 S CB 1.061 64.316 63.200 0.091 0.000 0.987 75 S HN 0.484 nan 8.310 nan 0.000 0.552 76 F N 1.562 121.363 119.950 -0.249 0.000 2.069 76 F HA -0.056 4.471 4.527 0.001 0.000 0.298 76 F C 2.311 177.920 175.800 -0.318 0.000 1.113 76 F CA 2.050 59.554 58.000 -0.827 0.000 1.214 76 F CB -0.947 37.645 39.000 -0.680 0.000 0.978 76 F HN 0.839 nan 8.300 nan 0.000 0.474 77 E N -0.237 119.858 120.200 -0.176 0.000 2.171 77 E HA -0.265 4.086 4.350 0.001 0.000 0.197 77 E C 2.026 178.499 176.600 -0.212 0.000 0.997 77 E CA 1.752 58.030 56.400 -0.203 0.000 0.810 77 E CB -0.320 29.342 29.700 -0.063 0.000 0.738 77 E HN 0.626 nan 8.360 nan 0.000 0.467 78 E N -0.102 120.019 120.200 -0.131 0.000 2.122 78 E HA -0.109 4.241 4.350 0.001 0.000 0.190 78 E C 1.783 178.327 176.600 -0.093 0.000 0.977 78 E CA 0.350 56.694 56.400 -0.093 0.000 0.820 78 E CB -0.111 29.566 29.700 -0.039 0.000 0.770 78 E HN 0.164 nan 8.360 nan 0.000 0.462 79 F N 2.884 122.680 119.950 -0.257 0.000 2.031 79 F HA -0.194 4.333 4.527 0.000 0.000 0.295 79 F C 2.201 177.854 175.800 -0.246 0.000 1.133 79 F CA 1.609 59.492 58.000 -0.195 0.000 1.188 79 F CB -0.670 38.229 39.000 -0.168 0.000 0.974 79 F HN -0.067 nan 8.300 nan 0.000 0.473 80 I N -0.889 119.131 120.570 -0.917 0.000 2.290 80 I HA -0.354 3.816 4.170 0.001 0.000 0.253 80 I C 2.337 178.113 176.117 -0.568 0.000 1.112 80 I CA 2.131 62.885 61.300 -0.910 0.000 1.377 80 I CB -1.133 36.390 38.000 -0.795 0.000 1.060 80 I HN 0.383 nan 8.210 nan 0.000 0.428 81 M N 1.456 120.817 119.600 -0.399 0.000 2.435 81 M HA -0.131 4.350 4.480 0.001 0.000 0.262 81 M C 1.832 178.000 176.300 -0.220 0.000 1.065 81 M CA 1.502 56.650 55.300 -0.253 0.000 1.076 81 M CB -0.623 31.871 32.600 -0.177 0.000 1.403 81 M HN 0.447 nan 8.290 nan 0.000 0.454 82 L N 0.119 121.180 121.223 -0.270 0.000 2.081 82 L HA -0.203 4.138 4.340 0.001 0.000 0.212 82 L C 1.943 178.716 176.870 -0.162 0.000 1.080 82 L CA 2.003 56.746 54.840 -0.162 0.000 0.754 82 L CB -0.576 41.399 42.059 -0.140 0.000 0.893 82 L HN 0.446 nan 8.230 nan 0.000 0.433 83 M N -1.118 118.346 119.600 -0.227 0.000 2.346 83 M HA -0.181 4.299 4.480 0.001 0.000 0.263 83 M C 2.219 178.420 176.300 -0.165 0.000 1.064 83 M CA 1.328 56.517 55.300 -0.187 0.000 1.083 83 M CB -0.615 31.874 32.600 -0.185 0.000 1.399 83 M HN 0.458 nan 8.290 nan 0.000 0.435 84 A N 1.173 123.905 122.820 -0.146 0.000 1.892 84 A HA -0.221 4.099 4.320 0.001 0.000 0.218 84 A C 2.163 179.678 177.584 -0.114 0.000 1.188 84 A CA 1.829 53.795 52.037 -0.119 0.000 0.631 84 A CB -0.625 18.314 19.000 -0.101 0.000 0.822 84 A HN 0.469 nan 8.150 nan 0.000 0.447 85 R N -0.738 119.695 120.500 -0.111 0.000 2.113 85 R HA -0.105 4.236 4.340 0.001 0.000 0.231 85 R C 0.741 176.951 176.300 -0.150 0.000 1.129 85 R CA 1.058 57.094 56.100 -0.106 0.000 0.915 85 R CB -0.899 29.349 30.300 -0.086 0.000 0.837 85 R HN 0.358 nan 8.270 nan 0.000 0.430 86 L N 0.000 121.085 121.223 -0.231 0.000 2.949 86 L HA 0.000 4.340 4.340 0.001 0.000 0.249 86 L CA 0.000 54.634 54.840 -0.343 0.000 0.813 86 L CB 0.000 41.648 42.059 -0.685 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502