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 1ycr_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPLL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVV 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.633 176.600 0.055 0.000 1.382 25 E CA 0.000 56.425 56.400 0.042 0.000 0.976 25 E CB 0.000 29.727 29.700 0.046 0.000 0.812 26 T N 1.354 115.954 114.554 0.076 0.000 2.794 26 T HA 0.480 4.830 4.350 0.001 0.000 0.304 26 T C 0.054 174.805 174.700 0.085 0.000 0.973 26 T CA -0.499 61.658 62.100 0.095 0.000 0.972 26 T CB -0.074 68.881 68.868 0.144 0.000 0.952 26 T HN 0.150 nan 8.240 nan 0.000 0.509 27 L N 5.152 126.416 121.223 0.068 0.000 2.278 27 L HA 0.464 4.805 4.340 0.001 0.000 0.287 27 L C 0.481 177.387 176.870 0.060 0.000 1.072 27 L CA -0.540 54.337 54.840 0.061 0.000 0.819 27 L CB 0.853 42.936 42.059 0.040 0.000 1.176 27 L HN 0.684 nan 8.230 nan 0.000 0.435 28 V N 2.580 122.534 119.914 0.067 0.000 2.919 28 V HA 0.658 4.779 4.120 0.001 0.000 0.316 28 V C -0.327 175.815 176.094 0.079 0.000 1.077 28 V CA -1.147 61.175 62.300 0.037 0.000 0.977 28 V CB 2.359 34.151 31.823 -0.053 0.000 1.039 28 V HN 0.820 nan 8.190 nan 0.000 0.441 29 R N 3.056 123.584 120.500 0.047 0.000 2.409 29 R HA 0.547 4.888 4.340 0.001 0.000 0.313 29 R C -2.848 173.472 176.300 0.034 0.000 0.953 29 R CA -2.080 54.063 56.100 0.073 0.000 0.849 29 R CB 2.319 32.643 30.300 0.041 0.000 1.171 29 R HN 0.721 nan 8.270 nan 0.000 0.458 30 P HA 0.086 nan 4.420 nan 0.000 0.276 30 P C -0.993 176.293 177.300 -0.023 0.000 1.230 30 P CA -0.161 62.918 63.100 -0.034 0.000 0.776 30 P CB 1.154 32.797 31.700 -0.095 0.000 0.888 31 K N 3.968 124.343 120.400 -0.042 0.000 2.276 31 K HA 0.069 4.390 4.320 0.001 0.000 0.259 31 K C -1.443 175.138 176.600 -0.033 0.000 1.001 31 K CA -1.289 54.981 56.287 -0.029 0.000 0.927 31 K CB -0.412 32.071 32.500 -0.029 0.000 0.969 31 K HN 0.273 nan 8.250 nan 0.000 0.490 32 P HA -0.268 nan 4.420 nan 0.000 0.218 32 P C 1.105 178.381 177.300 -0.040 0.000 1.165 32 P CA 1.300 64.385 63.100 -0.025 0.000 0.922 32 P CB 0.118 31.808 31.700 -0.017 0.000 0.794 33 L N -1.875 119.321 121.223 -0.044 0.000 2.012 33 L HA -0.160 4.181 4.340 0.001 0.000 0.210 33 L C 2.366 179.176 176.870 -0.100 0.000 1.073 33 L CA 1.656 56.459 54.840 -0.061 0.000 0.748 33 L CB -1.530 40.498 42.059 -0.051 0.000 0.891 33 L HN -0.051 nan 8.230 nan 0.000 0.431 34 L N -1.450 119.712 121.223 -0.102 0.000 2.141 34 L HA -0.169 4.172 4.340 0.001 0.000 0.209 34 L C 2.190 178.965 176.870 -0.158 0.000 1.094 34 L CA 1.523 56.277 54.840 -0.144 0.000 0.763 34 L CB -0.547 41.440 42.059 -0.120 0.000 0.908 34 L HN 0.213 nan 8.230 nan 0.000 0.437 35 L N -0.416 120.742 121.223 -0.108 0.000 2.093 35 L HA -0.227 4.114 4.340 0.001 0.000 0.208 35 L C 2.524 179.341 176.870 -0.089 0.000 1.085 35 L CA 1.767 56.556 54.840 -0.085 0.000 0.755 35 L CB -0.447 41.598 42.059 -0.024 0.000 0.904 35 L HN 0.455 nan 8.230 nan 0.000 0.435 36 K N -0.242 120.108 120.400 -0.084 0.000 2.026 36 K HA -0.226 4.095 4.320 0.001 0.000 0.208 36 K C 2.143 178.680 176.600 -0.105 0.000 1.048 36 K CA 1.110 57.353 56.287 -0.073 0.000 0.929 36 K CB -0.128 32.337 32.500 -0.059 0.000 0.713 36 K HN 0.204 nan 8.250 nan 0.000 0.439 37 L N 1.563 122.681 121.223 -0.176 0.000 2.042 37 L HA -0.178 4.163 4.340 0.001 0.000 0.210 37 L C 2.064 178.784 176.870 -0.249 0.000 1.076 37 L CA 1.525 56.185 54.840 -0.301 0.000 0.749 37 L CB -0.997 40.787 42.059 -0.459 0.000 0.893 37 L HN 0.233 nan 8.230 nan 0.000 0.432 38 L N 0.104 121.190 121.223 -0.227 0.000 1.994 38 L HA -0.176 4.165 4.340 0.001 0.000 0.208 38 L C 2.667 179.420 176.870 -0.196 0.000 1.071 38 L CA 1.582 56.278 54.840 -0.240 0.000 0.745 38 L CB -1.131 40.735 42.059 -0.322 0.000 0.892 38 L HN 0.195 nan 8.230 nan 0.000 0.431 39 K N -0.243 120.082 120.400 -0.125 0.000 2.074 39 K HA -0.149 4.172 4.320 0.001 0.000 0.209 39 K C 2.263 178.831 176.600 -0.053 0.000 1.048 39 K CA 1.515 57.754 56.287 -0.079 0.000 0.926 39 K CB -1.193 31.282 32.500 -0.041 0.000 0.713 39 K HN 0.529 nan 8.250 nan 0.000 0.444 40 S N 0.958 116.641 115.700 -0.029 0.000 2.423 40 S HA -0.139 4.332 4.470 0.001 0.000 0.238 40 S C 1.657 176.290 174.600 0.055 0.000 1.028 40 S CA 1.577 59.797 58.200 0.033 0.000 1.000 40 S CB -0.592 62.667 63.200 0.098 0.000 0.797 40 S HN 0.134 nan 8.310 nan 0.000 0.487 41 V N -2.899 117.033 119.914 0.029 0.000 3.177 41 V HA 0.778 4.899 4.120 0.001 0.000 0.342 41 V C 1.409 177.520 176.094 0.029 0.000 1.379 41 V CA -0.036 62.303 62.300 0.064 0.000 1.191 41 V CB -0.877 31.032 31.823 0.143 0.000 1.167 41 V HN 0.763 nan 8.190 nan 0.000 0.471 42 G N 0.215 108.996 108.800 -0.032 0.000 2.234 42 G HA2 -0.136 3.825 3.960 0.001 0.000 0.235 42 G HA3 -0.136 3.825 3.960 0.001 0.000 0.235 42 G C 0.581 175.401 174.900 -0.133 0.000 0.997 42 G CA 0.001 45.087 45.100 -0.024 0.000 0.623 42 G HN 1.758 nan 8.290 nan 0.000 0.514 43 A N 1.066 123.631 122.820 -0.426 0.000 2.639 43 A HA 0.526 4.847 4.320 0.001 0.000 0.295 43 A C 0.933 178.452 177.584 -0.108 0.000 1.443 43 A CA 0.605 52.341 52.037 -0.503 0.000 1.117 43 A CB -0.250 18.154 19.000 -0.994 0.000 1.098 43 A HN 0.573 nan 8.150 nan 0.000 0.552 44 Q N 2.018 121.794 119.800 -0.039 0.000 2.945 44 Q HA 0.166 4.507 4.340 0.001 0.000 0.323 44 Q C 0.005 175.996 176.000 -0.015 0.000 1.188 44 Q CA 0.208 56.005 55.803 -0.011 0.000 0.929 44 Q CB -0.483 28.250 28.738 -0.009 0.000 1.531 44 Q HN 0.843 nan 8.270 nan 0.000 0.444 45 K N -1.942 118.463 120.400 0.009 0.000 2.533 45 K HA 0.318 4.639 4.320 0.001 0.000 0.284 45 K C -0.492 176.066 176.600 -0.071 0.000 1.025 45 K CA -0.855 55.360 56.287 -0.119 0.000 0.900 45 K CB 0.973 33.291 32.500 -0.303 0.000 1.519 45 K HN -0.203 nan 8.250 nan 0.000 0.432 46 D N -0.118 120.205 120.400 -0.128 0.000 2.392 46 D HA 0.115 4.756 4.640 0.001 0.000 0.206 46 D C -0.660 175.625 176.300 -0.025 0.000 1.046 46 D CA 0.745 54.740 54.000 -0.007 0.000 0.865 46 D CB 0.634 41.426 40.800 -0.013 0.000 0.969 46 D HN 0.552 nan 8.370 nan 0.000 0.509 47 T N -0.082 114.315 114.554 -0.262 0.000 2.848 47 T HA 0.525 4.876 4.350 0.001 0.000 0.285 47 T C -1.113 173.366 174.700 -0.369 0.000 0.995 47 T CA -0.514 61.495 62.100 -0.152 0.000 0.970 47 T CB 1.543 70.354 68.868 -0.095 0.000 0.976 47 T HN -0.152 nan 8.240 nan 0.000 0.441 48 Y N 0.287 120.598 120.300 0.020 0.000 2.588 48 Y HA 0.567 5.119 4.550 0.003 0.000 0.343 48 Y C 0.807 176.727 175.900 0.034 0.000 1.065 48 Y CA -1.254 56.873 58.100 0.043 0.000 1.038 48 Y CB 1.458 39.958 38.460 0.066 0.000 1.297 48 Y HN 0.725 nan 8.280 nan 0.000 0.467 49 T N -1.577 113.105 114.554 0.213 0.000 2.874 49 T HA 0.171 4.522 4.350 0.001 0.000 0.281 49 T C 1.121 175.906 174.700 0.141 0.000 0.994 49 T CA -0.794 61.387 62.100 0.136 0.000 1.015 49 T CB 0.773 69.698 68.868 0.095 0.000 1.028 49 T HN 0.635 nan 8.240 nan 0.000 0.523 50 M N 0.583 120.248 119.600 0.108 0.000 2.149 50 M HA -0.078 4.402 4.480 0.001 0.000 0.261 50 M C 2.060 178.423 176.300 0.106 0.000 1.064 50 M CA 1.779 57.136 55.300 0.095 0.000 1.102 50 M CB -1.110 31.580 32.600 0.149 0.000 1.369 50 M HN 0.740 nan 8.290 nan 0.000 0.408 51 K N -0.301 120.161 120.400 0.104 0.000 2.057 51 K HA -0.179 4.142 4.320 0.001 0.000 0.207 51 K C 1.840 178.508 176.600 0.113 0.000 1.049 51 K CA 1.398 57.739 56.287 0.090 0.000 0.931 51 K CB -0.164 32.364 32.500 0.048 0.000 0.714 51 K HN 0.472 nan 8.250 nan 0.000 0.440 52 E N 0.483 120.772 120.200 0.149 0.000 2.077 52 E HA -0.160 4.190 4.350 0.001 0.000 0.193 52 E C 2.112 178.881 176.600 0.282 0.000 0.989 52 E CA 1.086 57.626 56.400 0.234 0.000 0.800 52 E CB -0.052 29.919 29.700 0.452 0.000 0.746 52 E HN 0.029 nan 8.360 nan 0.000 0.452 53 V N 1.703 121.714 119.914 0.161 0.000 2.233 53 V HA -0.298 3.823 4.120 0.001 0.000 0.247 53 V C 2.385 178.531 176.094 0.088 0.000 1.050 53 V CA 1.743 64.060 62.300 0.028 0.000 1.010 53 V CB -0.499 31.284 31.823 -0.068 0.000 0.637 53 V HN 0.277 nan 8.190 nan 0.000 0.444 54 L N -1.170 120.113 121.223 0.100 0.000 2.079 54 L HA -0.221 4.120 4.340 0.001 0.000 0.210 54 L C 2.372 179.315 176.870 0.122 0.000 1.081 54 L CA 1.933 56.841 54.840 0.112 0.000 0.752 54 L CB -0.686 41.445 42.059 0.120 0.000 0.896 54 L HN 0.422 nan 8.230 nan 0.000 0.433 55 F N 0.145 120.077 119.950 -0.031 0.000 2.051 55 F HA -0.285 4.243 4.527 0.002 0.000 0.296 55 F C 2.362 178.107 175.800 -0.092 0.000 1.122 55 F CA 1.590 59.521 58.000 -0.116 0.000 1.201 55 F CB -0.566 38.269 39.000 -0.275 0.000 0.978 55 F HN -0.082 nan 8.300 nan 0.000 0.472 56 Y N -0.119 120.118 120.300 -0.105 0.000 2.200 56 Y HA -0.149 4.402 4.550 0.000 0.000 0.290 56 Y C 2.279 178.106 175.900 -0.123 0.000 1.137 56 Y CA 1.353 59.331 58.100 -0.203 0.000 1.163 56 Y CB -1.170 37.272 38.460 -0.030 0.000 0.988 56 Y HN 0.175 nan 8.280 nan 0.000 0.518 57 L N -0.056 121.220 121.223 0.089 0.000 2.127 57 L HA -0.093 4.248 4.340 0.001 0.000 0.211 57 L C 2.292 179.233 176.870 0.118 0.000 1.089 57 L CA 2.124 57.001 54.840 0.062 0.000 0.757 57 L CB -1.125 40.969 42.059 0.057 0.000 0.899 57 L HN 0.212 nan 8.230 nan 0.000 0.434 58 G N -2.052 106.781 108.800 0.055 0.000 2.430 58 G HA2 -0.165 3.796 3.960 0.001 0.000 0.216 58 G HA3 -0.165 3.796 3.960 0.001 0.000 0.216 58 G C 1.378 176.282 174.900 0.007 0.000 1.146 58 G CA 0.123 45.255 45.100 0.052 0.000 0.793 58 G HN 0.370 nan 8.290 nan 0.000 0.537 59 Q N -0.372 119.365 119.800 -0.105 0.000 2.119 59 Q HA -0.086 4.254 4.340 0.001 0.000 0.201 59 Q C 2.072 178.100 176.000 0.046 0.000 0.972 59 Q CA 0.882 56.620 55.803 -0.108 0.000 0.847 59 Q CB -0.425 28.164 28.738 -0.248 0.000 0.903 59 Q HN 0.692 nan 8.270 nan 0.000 0.433 60 Y N 1.107 121.389 120.300 -0.029 0.000 2.163 60 Y HA -0.183 4.368 4.550 0.002 0.000 0.288 60 Y C 2.076 177.985 175.900 0.015 0.000 1.136 60 Y CA 1.383 59.478 58.100 -0.008 0.000 1.147 60 Y CB -0.255 38.196 38.460 -0.015 0.000 0.987 60 Y HN -0.028 nan 8.280 nan 0.000 0.509 61 I N -0.208 120.485 120.570 0.205 0.000 2.142 61 I HA -0.383 3.787 4.170 0.001 0.000 0.240 61 I C 2.522 178.720 176.117 0.136 0.000 1.078 61 I CA 1.927 63.315 61.300 0.146 0.000 1.343 61 I CB -0.489 37.655 38.000 0.241 0.000 1.046 61 I HN 0.326 nan 8.210 nan 0.000 0.405 62 M N 0.035 119.739 119.600 0.174 0.000 2.065 62 M HA -0.211 4.270 4.480 0.001 0.000 0.259 62 M C 2.429 178.812 176.300 0.138 0.000 1.069 62 M CA 2.167 57.626 55.300 0.264 0.000 1.110 62 M CB -0.602 32.068 32.600 0.118 0.000 1.328 62 M HN 0.242 nan 8.290 nan 0.000 0.405 63 T N 0.407 114.973 114.554 0.020 0.000 2.720 63 T HA -0.152 4.199 4.350 0.001 0.000 0.268 63 T C 1.306 175.939 174.700 -0.111 0.000 1.037 63 T CA 1.273 63.348 62.100 -0.041 0.000 1.144 63 T CB -0.192 68.644 68.868 -0.053 0.000 0.864 63 T HN 0.355 nan 8.240 nan 0.000 0.444 64 K N 1.026 121.303 120.400 -0.206 0.000 2.596 64 K HA 0.211 4.532 4.320 0.001 0.000 0.211 64 K C 0.020 176.478 176.600 -0.237 0.000 1.046 64 K CA -0.211 55.922 56.287 -0.256 0.000 1.202 64 K CB 0.235 32.479 32.500 -0.427 0.000 0.925 64 K HN 0.215 nan 8.250 nan 0.000 0.486 65 R N 0.962 121.319 120.500 -0.240 0.000 3.121 65 R HA -0.203 4.138 4.340 0.001 0.000 0.233 65 R C 0.397 176.381 176.300 -0.526 0.000 0.884 65 R CA 0.384 56.189 56.100 -0.490 0.000 0.600 65 R CB -2.070 27.984 30.300 -0.410 0.000 1.023 65 R HN 0.383 nan 8.270 nan 0.000 0.482 66 L N 0.083 121.119 121.223 -0.311 0.000 2.622 66 L HA -0.034 4.307 4.340 0.001 0.000 0.233 66 L C 0.950 177.765 176.870 -0.093 0.000 1.156 66 L CA 0.373 55.121 54.840 -0.153 0.000 0.866 66 L CB -0.528 41.495 42.059 -0.060 0.000 0.980 66 L HN 0.254 nan 8.230 nan 0.000 0.448 67 Y N -2.168 118.119 120.300 -0.023 0.000 2.403 67 Y HA 0.503 5.054 4.550 0.001 0.000 0.323 67 Y C 0.052 175.956 175.900 0.008 0.000 1.226 67 Y CA -2.288 55.766 58.100 -0.077 0.000 1.235 67 Y CB 0.134 38.548 38.460 -0.077 0.000 1.248 67 Y HN -0.134 nan 8.280 nan 0.000 0.489 68 D N 0.755 121.218 120.400 0.105 0.000 2.382 68 D HA 0.033 4.674 4.640 0.001 0.000 0.245 68 D C 0.795 177.208 176.300 0.189 0.000 1.120 68 D CA 0.006 54.105 54.000 0.165 0.000 0.890 68 D CB 1.149 41.965 40.800 0.028 0.000 1.201 68 D HN 0.775 nan 8.370 nan 0.000 0.433 69 E N 1.914 122.195 120.200 0.135 0.000 2.106 69 E HA -0.140 4.211 4.350 0.001 0.000 0.192 69 E C 1.073 177.738 176.600 0.109 0.000 0.984 69 E CA 1.409 57.892 56.400 0.137 0.000 0.806 69 E CB 0.256 29.996 29.700 0.068 0.000 0.750 69 E HN 0.302 nan 8.360 nan 0.000 0.458 70 K N -0.336 120.109 120.400 0.075 0.000 2.078 70 K HA 0.151 4.472 4.320 0.001 0.000 0.203 70 K C 0.349 176.979 176.600 0.049 0.000 1.043 70 K CA 0.700 57.020 56.287 0.055 0.000 0.960 70 K CB 0.396 32.922 32.500 0.043 0.000 0.761 70 K HN -0.059 nan 8.250 nan 0.000 0.448 71 Q N 1.812 121.620 119.800 0.013 0.000 2.730 71 Q HA 0.131 4.472 4.340 0.001 0.000 0.244 71 Q C -0.011 175.921 176.000 -0.114 0.000 1.176 71 Q CA -0.020 55.764 55.803 -0.032 0.000 1.024 71 Q CB 1.198 29.852 28.738 -0.139 0.000 1.215 71 Q HN 0.317 nan 8.270 nan 0.000 0.542 72 Q N -0.041 119.767 119.800 0.014 0.000 2.449 72 Q HA -0.203 4.138 4.340 0.001 0.000 0.214 72 Q C 1.050 177.038 176.000 -0.020 0.000 0.986 72 Q CA 1.484 57.291 55.803 0.007 0.000 0.893 72 Q CB -0.205 28.504 28.738 -0.050 0.000 0.940 72 Q HN 0.726 nan 8.270 nan 0.000 0.477 73 H N -1.555 117.498 119.070 -0.028 0.000 2.551 73 H HA 0.154 4.710 4.556 0.001 0.000 0.266 73 H C 0.431 175.715 175.328 -0.073 0.000 0.977 73 H CA -0.184 55.847 56.048 -0.027 0.000 1.163 73 H CB 0.214 29.969 29.762 -0.011 0.000 1.381 73 H HN -0.012 nan 8.280 nan 0.000 0.581 74 I N 2.570 122.829 120.570 -0.519 0.000 2.342 74 I HA 0.187 4.358 4.170 0.001 0.000 0.291 74 I C -0.327 175.445 176.117 -0.575 0.000 1.010 74 I CA -0.669 60.295 61.300 -0.561 0.000 1.308 74 I CB 1.410 39.010 38.000 -0.667 0.000 1.400 74 I HN 0.080 nan 8.210 nan 0.000 0.488 75 V N 7.808 127.306 119.914 -0.694 0.000 2.604 75 V HA 0.379 4.499 4.120 0.001 0.000 0.305 75 V C -0.882 174.805 176.094 -0.679 0.000 1.043 75 V CA -0.730 61.158 62.300 -0.688 0.000 0.888 75 V CB 1.952 33.239 31.823 -0.893 0.000 0.995 75 V HN 0.405 nan 8.190 nan 0.000 0.429 76 Y N 2.930 123.089 120.300 -0.236 0.000 2.331 76 Y HA 0.491 5.042 4.550 0.002 0.000 0.338 76 Y C 0.802 176.651 175.900 -0.086 0.000 0.992 76 Y CA -0.884 57.136 58.100 -0.134 0.000 1.121 76 Y CB 1.512 39.907 38.460 -0.108 0.000 1.184 76 Y HN 0.785 nan 8.280 nan 0.000 0.469 77 C N -2.139 117.240 119.300 0.131 0.000 3.596 77 C HA 0.196 4.657 4.460 0.001 0.000 0.268 77 C C 1.669 176.720 174.990 0.101 0.000 1.912 77 C CA -0.107 58.979 59.018 0.113 0.000 1.721 77 C CB -1.164 26.666 27.740 0.150 0.000 3.328 77 C HN 0.843 nan 8.230 nan 0.000 0.500 78 S N 3.221 118.979 115.700 0.096 0.000 2.370 78 S HA -0.238 4.233 4.470 0.001 0.000 0.226 78 S C 1.453 176.078 174.600 0.042 0.000 1.033 78 S CA 1.980 60.222 58.200 0.070 0.000 1.011 78 S CB -0.717 62.518 63.200 0.058 0.000 0.852 78 S HN 0.845 nan 8.310 nan 0.000 0.457 79 N N 1.454 120.169 118.700 0.026 0.000 2.370 79 N HA 0.151 4.892 4.740 0.001 0.000 0.198 79 N C -0.739 174.780 175.510 0.016 0.000 1.156 79 N CA 0.158 53.212 53.050 0.008 0.000 0.839 79 N CB -0.149 38.328 38.487 -0.017 0.000 0.989 79 N HN 0.436 nan 8.380 nan 0.000 0.468 80 D N -0.197 120.226 120.400 0.037 0.000 2.601 80 D HA 0.184 4.825 4.640 0.001 0.000 0.230 80 D C 0.922 177.251 176.300 0.050 0.000 1.106 80 D CA -0.785 53.248 54.000 0.055 0.000 0.873 80 D CB 2.064 42.912 40.800 0.081 0.000 1.515 80 D HN -0.115 nan 8.370 nan 0.000 0.468 81 L N 3.043 124.301 121.223 0.057 0.000 2.127 81 L HA -0.014 4.327 4.340 0.001 0.000 0.211 81 L C 1.490 178.320 176.870 -0.066 0.000 1.089 81 L CA 1.620 56.462 54.840 0.003 0.000 0.757 81 L CB -0.596 41.464 42.059 0.002 0.000 0.899 81 L HN 0.594 nan 8.230 nan 0.000 0.434 82 L N 0.166 121.350 121.223 -0.064 0.000 2.083 82 L HA -0.020 4.321 4.340 0.001 0.000 0.209 82 L C 2.330 179.088 176.870 -0.187 0.000 1.083 82 L CA 2.053 56.747 54.840 -0.243 0.000 0.752 82 L CB -1.447 40.560 42.059 -0.087 0.000 0.899 82 L HN 0.351 nan 8.230 nan 0.000 0.433 83 G N -1.591 107.206 108.800 -0.005 0.000 2.421 83 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 83 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 83 G C 1.185 176.123 174.900 0.063 0.000 1.143 83 G CA 0.741 45.888 45.100 0.079 0.000 0.784 83 G HN 0.397 nan 8.290 nan 0.000 0.541 84 D N 0.150 120.563 120.400 0.022 0.000 2.097 84 D HA -0.081 4.560 4.640 0.001 0.000 0.195 84 D C 2.313 178.629 176.300 0.027 0.000 0.989 84 D CA 0.379 54.392 54.000 0.022 0.000 0.827 84 D CB -0.317 40.484 40.800 0.001 0.000 0.966 84 D HN 0.221 nan 8.370 nan 0.000 0.456 85 L N -0.200 121.014 121.223 -0.015 0.000 1.943 85 L HA -0.172 4.169 4.340 0.001 0.000 0.215 85 L C 1.971 178.951 176.870 0.184 0.000 1.074 85 L CA 1.589 56.431 54.840 0.003 0.000 0.759 85 L CB -0.494 41.462 42.059 -0.171 0.000 0.888 85 L HN -0.029 nan 8.230 nan 0.000 0.433 86 F N 0.605 120.545 119.950 -0.016 0.000 2.502 86 F HA 0.197 4.724 4.527 0.001 0.000 0.298 86 F C 1.972 177.769 175.800 -0.005 0.000 1.111 86 F CA 0.544 58.522 58.000 -0.036 0.000 1.445 86 F CB -1.565 37.398 39.000 -0.061 0.000 1.081 86 F HN 0.321 nan 8.300 nan 0.000 0.558 87 G N 0.900 109.821 108.800 0.203 0.000 2.246 87 G HA2 -0.103 3.858 3.960 0.001 0.000 0.273 87 G HA3 -0.103 3.858 3.960 0.001 0.000 0.273 87 G C -0.117 174.864 174.900 0.134 0.000 1.055 87 G CA 0.363 45.539 45.100 0.128 0.000 0.851 87 G HN 0.661 nan 8.290 nan 0.000 0.500 88 V N -4.406 115.619 119.914 0.184 0.000 3.087 88 V HA 0.862 4.983 4.120 0.001 0.000 0.306 88 V C -1.050 175.162 176.094 0.196 0.000 1.187 88 V CA -1.151 61.258 62.300 0.182 0.000 0.999 88 V CB 1.910 33.861 31.823 0.214 0.000 1.049 88 V HN 0.002 nan 8.190 nan 0.000 0.431 89 P HA 0.033 nan 4.420 nan 0.000 0.216 89 P C 0.531 177.934 177.300 0.172 0.000 1.153 89 P CA 1.696 64.882 63.100 0.144 0.000 0.844 89 P CB 0.317 32.085 31.700 0.113 0.000 0.787 90 S N -1.143 114.664 115.700 0.179 0.000 2.671 90 S HA 0.714 5.185 4.470 0.001 0.000 0.277 90 S C -1.021 173.713 174.600 0.224 0.000 1.165 90 S CA -0.821 57.443 58.200 0.107 0.000 0.822 90 S CB 1.587 64.794 63.200 0.013 0.000 1.150 90 S HN 0.178 nan 8.310 nan 0.000 0.479 91 F N -1.646 118.319 119.950 0.026 0.000 2.713 91 F HA 0.829 5.357 4.527 0.002 0.000 0.311 91 F C -0.823 174.991 175.800 0.024 0.000 1.141 91 F CA -0.846 57.183 58.000 0.048 0.000 0.939 91 F CB 1.354 40.421 39.000 0.112 0.000 1.325 91 F HN 0.691 nan 8.300 nan 0.000 0.453 92 S N 1.377 117.277 115.700 0.333 0.000 2.438 92 S HA 0.434 4.905 4.470 0.001 0.000 0.316 92 S C 0.793 175.599 174.600 0.344 0.000 1.084 92 S CA -0.146 58.217 58.200 0.271 0.000 1.107 92 S CB 1.107 64.456 63.200 0.250 0.000 0.981 92 S HN 1.579 nan 8.310 nan 0.000 0.466 93 V N 4.134 124.251 119.914 0.338 0.000 3.026 93 V HA -0.008 4.113 4.120 0.001 0.000 0.265 93 V C 1.680 177.899 176.094 0.208 0.000 1.121 93 V CA 1.392 63.893 62.300 0.336 0.000 1.142 93 V CB -0.832 31.166 31.823 0.292 0.000 0.730 93 V HN 0.840 nan 8.190 nan 0.000 0.503 94 K N 0.635 121.093 120.400 0.097 0.000 2.486 94 K HA 0.078 4.399 4.320 0.001 0.000 0.194 94 K C 0.365 176.802 176.600 -0.272 0.000 1.033 94 K CA 0.600 56.811 56.287 -0.127 0.000 1.004 94 K CB -0.007 32.388 32.500 -0.175 0.000 0.798 94 K HN 0.681 nan 8.250 nan 0.000 0.495 95 E N 0.982 121.131 120.200 -0.084 0.000 2.136 95 E HA 0.058 4.409 4.350 0.001 0.000 0.246 95 E C 0.064 176.660 176.600 -0.006 0.000 1.017 95 E CA -0.317 56.033 56.400 -0.083 0.000 0.883 95 E CB 0.520 30.223 29.700 0.005 0.000 1.199 95 E HN 0.166 nan 8.360 nan 0.000 0.447 96 H N 1.399 120.483 119.070 0.023 0.000 2.319 96 H HA -0.163 4.394 4.556 0.002 0.000 0.297 96 H C 1.986 177.332 175.328 0.029 0.000 1.097 96 H CA 1.335 57.396 56.048 0.022 0.000 1.285 96 H CB 0.035 29.791 29.762 -0.010 0.000 1.368 96 H HN 0.342 nan 8.280 nan 0.000 0.495 97 R N 1.146 121.718 120.500 0.119 0.000 2.096 97 R HA -0.109 4.232 4.340 0.001 0.000 0.235 97 R C 2.131 178.469 176.300 0.064 0.000 1.127 97 R CA 1.294 57.442 56.100 0.080 0.000 0.968 97 R CB 0.127 30.446 30.300 0.031 0.000 0.861 97 R HN 0.247 nan 8.270 nan 0.000 0.440 98 K N 0.125 120.538 120.400 0.021 0.000 2.001 98 K HA -0.085 4.236 4.320 0.001 0.000 0.208 98 K C 2.101 178.625 176.600 -0.127 0.000 1.048 98 K CA 1.277 57.538 56.287 -0.044 0.000 0.932 98 K CB -0.089 32.386 32.500 -0.041 0.000 0.715 98 K HN 0.125 nan 8.250 nan 0.000 0.437 99 I N 0.509 121.011 120.570 -0.113 0.000 2.118 99 I HA -0.315 3.855 4.170 0.001 0.000 0.241 99 I C 2.346 178.355 176.117 -0.180 0.000 1.070 99 I CA 1.635 62.784 61.300 -0.252 0.000 1.327 99 I CB -1.279 36.690 38.000 -0.052 0.000 1.034 99 I HN 0.192 nan 8.210 nan 0.000 0.405 100 Y N 2.064 122.310 120.300 -0.091 0.000 2.207 100 Y HA -0.263 4.287 4.550 0.000 0.000 0.287 100 Y C 2.810 178.721 175.900 0.019 0.000 1.156 100 Y CA 2.263 60.362 58.100 -0.000 0.000 1.182 100 Y CB -0.470 38.008 38.460 0.030 0.000 0.979 100 Y HN 0.152 nan 8.280 nan 0.000 0.521 101 T N 0.328 114.890 114.554 0.013 0.000 2.737 101 T HA -0.196 4.155 4.350 0.001 0.000 0.265 101 T C 1.980 176.592 174.700 -0.147 0.000 1.038 101 T CA 1.817 63.889 62.100 -0.047 0.000 1.144 101 T CB -0.270 68.579 68.868 -0.032 0.000 0.866 101 T HN 0.315 nan 8.240 nan 0.000 0.434 102 M N 0.425 119.842 119.600 -0.305 0.000 2.086 102 M HA -0.016 4.465 4.480 0.001 0.000 0.261 102 M C 2.275 178.328 176.300 -0.411 0.000 1.067 102 M CA 1.662 56.690 55.300 -0.454 0.000 1.116 102 M CB -0.655 31.397 32.600 -0.913 0.000 1.348 102 M HN 0.207 nan 8.290 nan 0.000 0.407 103 I N -1.205 119.087 120.570 -0.465 0.000 2.208 103 I HA -0.309 3.862 4.170 0.001 0.000 0.245 103 I C 2.227 178.179 176.117 -0.274 0.000 1.097 103 I CA 1.579 62.716 61.300 -0.272 0.000 1.363 103 I CB -0.514 37.335 38.000 -0.252 0.000 1.051 103 I HN 0.191 nan 8.210 nan 0.000 0.413 104 Y N 1.190 121.292 120.300 -0.331 0.000 2.293 104 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 104 Y C 2.604 178.415 175.900 -0.149 0.000 1.137 104 Y CA 1.288 59.227 58.100 -0.268 0.000 1.202 104 Y CB -0.185 38.083 38.460 -0.319 0.000 0.990 104 Y HN 0.023 nan 8.280 nan 0.000 0.537 105 R N -0.290 120.203 120.500 -0.013 0.000 2.241 105 R HA -0.154 4.187 4.340 0.001 0.000 0.224 105 R C 0.729 177.014 176.300 -0.024 0.000 1.101 105 R CA 1.428 57.524 56.100 -0.008 0.000 0.995 105 R CB -0.422 29.866 30.300 -0.019 0.000 0.870 105 R HN 0.408 nan 8.270 nan 0.000 0.463 106 N N -0.284 118.381 118.700 -0.058 0.000 2.235 106 N HA 0.173 4.914 4.740 0.001 0.000 0.209 106 N C -0.575 174.877 175.510 -0.096 0.000 1.122 106 N CA 0.029 53.047 53.050 -0.054 0.000 0.845 106 N CB 0.560 39.034 38.487 -0.022 0.000 1.004 106 N HN -0.015 nan 8.380 nan 0.000 0.499 107 L N -0.585 120.556 121.223 -0.137 0.000 2.279 107 L HA 0.715 5.056 4.340 0.001 0.000 0.262 107 L C -0.744 176.082 176.870 -0.074 0.000 1.019 107 L CA -1.242 53.503 54.840 -0.157 0.000 0.823 107 L CB 1.913 43.761 42.059 -0.352 0.000 1.358 107 L HN -0.241 nan 8.230 nan 0.000 0.432 108 V N 0.816 120.702 119.914 -0.046 0.000 2.888 108 V HA 0.850 4.971 4.120 0.001 0.000 0.309 108 V C -0.522 175.581 176.094 0.015 0.000 1.114 108 V CA -0.363 61.938 62.300 0.002 0.000 0.940 108 V CB 1.927 33.754 31.823 0.006 0.000 1.021 108 V HN 0.682 nan 8.190 nan 0.000 0.426 109 V N 0.000 119.941 119.914 0.045 0.000 2.409 109 V HA 0.000 4.121 4.120 0.001 0.000 0.244 109 V CA 0.000 62.335 62.300 0.058 0.000 1.235 109 V CB 0.000 31.849 31.823 0.043 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556