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 2q6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGEGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 0.428 121.700 121.223 0.082 0.000 2.162 2 L HA 0.281 4.621 4.340 0.000 0.000 0.205 2 L C 2.321 179.237 176.870 0.078 0.000 1.086 2 L CA 2.768 57.650 54.840 0.070 0.000 0.778 2 L CB -0.326 41.757 42.059 0.041 0.000 0.928 2 L HN 0.501 nan 8.230 nan 0.000 0.446 3 S N -0.966 114.783 115.700 0.082 0.000 2.399 3 S HA -0.165 4.305 4.470 0.000 0.000 0.231 3 S C 1.791 176.437 174.600 0.077 0.000 1.022 3 S CA 1.326 59.564 58.200 0.063 0.000 0.983 3 S CB -0.518 62.719 63.200 0.061 0.000 0.803 3 S HN 0.536 nan 8.310 nan 0.000 0.480 4 F N 1.760 121.708 119.950 -0.003 0.000 2.095 4 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 4 F C 1.671 177.468 175.800 -0.005 0.000 1.104 4 F CA 1.302 59.300 58.000 -0.003 0.000 1.232 4 F CB -0.327 38.671 39.000 -0.003 0.000 0.987 4 F HN 0.132 nan 8.300 nan 0.000 0.475 5 L N -0.623 120.680 121.223 0.133 0.000 2.093 5 L HA -0.172 4.168 4.340 0.000 0.000 0.208 5 L C 2.209 179.059 176.870 -0.032 0.000 1.085 5 L CA 1.164 56.029 54.840 0.041 0.000 0.755 5 L CB -0.946 41.162 42.059 0.081 0.000 0.904 5 L HN 0.107 nan 8.230 nan 0.000 0.435 6 L N -1.365 119.846 121.223 -0.020 0.000 2.093 6 L HA -0.161 4.179 4.340 0.000 0.000 0.208 6 L C 2.405 179.235 176.870 -0.067 0.000 1.085 6 L CA 1.651 56.471 54.840 -0.033 0.000 0.755 6 L CB -0.877 41.174 42.059 -0.014 0.000 0.904 6 L HN 0.245 nan 8.230 nan 0.000 0.435 7 T N -0.547 113.946 114.554 -0.102 0.000 2.732 7 T HA -0.176 4.174 4.350 0.000 0.000 0.261 7 T C 1.926 176.520 174.700 -0.176 0.000 1.040 7 T CA 1.194 63.215 62.100 -0.133 0.000 1.145 7 T CB -0.400 68.372 68.868 -0.160 0.000 0.866 7 T HN 0.235 nan 8.240 nan 0.000 0.427 8 L N 0.674 121.732 121.223 -0.275 0.000 2.043 8 L HA -0.212 4.128 4.340 0.000 0.000 0.212 8 L C 2.536 179.322 176.870 -0.140 0.000 1.075 8 L CA 1.760 56.442 54.840 -0.263 0.000 0.752 8 L CB -0.243 41.621 42.059 -0.325 0.000 0.891 8 L HN 0.190 nan 8.230 nan 0.000 0.432 9 K N -0.483 119.855 120.400 -0.104 0.000 2.148 9 K HA -0.219 4.101 4.320 0.000 0.000 0.204 9 K C 2.314 178.876 176.600 -0.063 0.000 1.050 9 K CA 1.183 57.429 56.287 -0.068 0.000 0.942 9 K CB -0.051 32.420 32.500 -0.048 0.000 0.724 9 K HN 0.250 nan 8.250 nan 0.000 0.446 10 R N 0.054 120.514 120.500 -0.066 0.000 2.115 10 R HA -0.048 4.292 4.340 0.000 0.000 0.226 10 R C 1.965 178.232 176.300 -0.055 0.000 1.100 10 R CA 1.242 57.309 56.100 -0.054 0.000 0.980 10 R CB 0.004 30.273 30.300 -0.050 0.000 0.875 10 R HN 0.186 nan 8.270 nan 0.000 0.445 11 M N -0.045 119.513 119.600 -0.070 0.000 2.160 11 M HA -0.090 4.390 4.480 0.000 0.000 0.264 11 M C 1.855 178.122 176.300 -0.055 0.000 1.073 11 M CA 0.868 56.130 55.300 -0.062 0.000 1.142 11 M CB -0.058 32.494 32.600 -0.080 0.000 1.358 11 M HN 0.128 nan 8.290 nan 0.000 0.422 12 L N 0.272 121.456 121.223 -0.064 0.000 2.447 12 L HA -0.162 4.178 4.340 0.000 0.000 0.225 12 L C 2.189 179.023 176.870 -0.060 0.000 1.148 12 L CA 1.655 56.458 54.840 -0.061 0.000 0.808 12 L CB -0.930 41.090 42.059 -0.066 0.000 0.928 12 L HN 0.338 nan 8.230 nan 0.000 0.448 13 R N -1.126 119.343 120.500 -0.053 0.000 2.112 13 R HA 0.042 4.382 4.340 0.000 0.000 0.216 13 R C 2.328 178.605 176.300 -0.039 0.000 1.080 13 R CA 0.993 57.065 56.100 -0.047 0.000 0.996 13 R CB -0.101 30.175 30.300 -0.041 0.000 0.902 13 R HN 0.282 nan 8.270 nan 0.000 0.449 14 A N 0.453 123.252 122.820 -0.034 0.000 1.898 14 A HA -0.200 4.120 4.320 0.000 0.000 0.216 14 A C 2.257 179.825 177.584 -0.027 0.000 1.181 14 A CA 1.448 53.468 52.037 -0.027 0.000 0.620 14 A CB -1.031 17.956 19.000 -0.023 0.000 0.819 14 A HN 0.560 nan 8.150 nan 0.000 0.442 15 C N -0.614 118.673 119.300 -0.022 0.000 2.409 15 C HA 0.044 4.504 4.460 0.000 0.000 0.284 15 C C 2.350 177.352 174.990 0.021 0.000 1.354 15 C CA 1.161 60.180 59.018 0.002 0.000 1.787 15 C CB -1.528 26.218 27.740 0.011 0.000 1.900 15 C HN 0.541 nan 8.230 nan 0.000 0.520 16 L N -0.018 121.192 121.223 -0.022 0.000 2.316 16 L HA 0.167 4.507 4.340 0.000 0.000 0.207 16 L C 2.747 179.620 176.870 0.005 0.000 1.070 16 L CA 0.584 55.408 54.840 -0.027 0.000 0.820 16 L CB -0.874 41.128 42.059 -0.094 0.000 0.992 16 L HN 0.124 nan 8.230 nan 0.000 0.466 17 R N 1.860 122.349 120.500 -0.019 0.000 2.152 17 R HA -0.077 4.263 4.340 0.000 0.000 0.232 17 R C 1.860 178.143 176.300 -0.027 0.000 1.117 17 R CA 1.729 57.819 56.100 -0.017 0.000 0.981 17 R CB -0.482 29.806 30.300 -0.020 0.000 0.870 17 R HN 0.284 nan 8.270 nan 0.000 0.451 18 A N -0.994 121.789 122.820 -0.062 0.000 2.132 18 A HA 0.005 4.325 4.320 0.000 0.000 0.213 18 A C 1.543 178.931 177.584 -0.326 0.000 1.154 18 A CA 0.329 52.277 52.037 -0.148 0.000 0.753 18 A CB -0.809 18.094 19.000 -0.162 0.000 0.826 18 A HN 0.565 nan 8.150 nan 0.000 0.469 19 W N 1.152 122.186 121.300 -0.443 0.000 3.310 19 W HA 0.146 4.806 4.660 0.000 0.000 0.259 19 W C 0.406 176.791 176.519 -0.222 0.000 1.324 19 W CA 0.556 57.607 57.345 -0.490 0.000 1.636 19 W CB 0.058 29.300 29.460 -0.364 0.000 1.104 19 W HN 0.343 nan 8.180 nan 0.000 0.722 20 K N -0.539 119.862 120.400 0.001 0.000 2.373 20 K HA 0.005 4.325 4.320 0.000 0.000 0.200 20 K C 0.377 176.991 176.600 0.024 0.000 1.054 20 K CA -0.209 56.100 56.287 0.038 0.000 1.065 20 K CB 0.386 32.904 32.500 0.031 0.000 0.886 20 K HN -0.186 nan 8.250 nan 0.000 0.546 21 D N 1.901 122.304 120.400 0.006 0.000 2.383 21 D HA -0.017 4.623 4.640 0.000 0.000 0.252 21 D C 0.704 177.050 176.300 0.077 0.000 1.166 21 D CA 0.313 54.342 54.000 0.049 0.000 0.879 21 D CB 1.090 41.936 40.800 0.076 0.000 1.164 21 D HN -0.183 nan 8.370 nan 0.000 0.462 22 K N 3.042 123.475 120.400 0.055 0.000 2.209 22 K HA -0.130 4.190 4.320 0.000 0.000 0.204 22 K C 1.511 178.133 176.600 0.036 0.000 1.048 22 K CA 0.980 57.294 56.287 0.046 0.000 0.940 22 K CB 0.182 32.699 32.500 0.029 0.000 0.729 22 K HN 0.619 nan 8.250 nan 0.000 0.451 23 E N -0.754 119.467 120.200 0.034 0.000 2.158 23 E HA -0.117 4.233 4.350 0.000 0.000 0.191 23 E C 1.781 178.362 176.600 -0.032 0.000 0.982 23 E CA 0.452 56.844 56.400 -0.013 0.000 0.823 23 E CB -0.129 29.561 29.700 -0.017 0.000 0.766 23 E HN 0.170 nan 8.360 nan 0.000 0.468 24 F N 2.181 122.073 119.950 -0.097 0.000 2.113 24 F HA -0.154 4.373 4.527 0.000 0.000 0.297 24 F C 2.327 178.056 175.800 -0.118 0.000 1.103 24 F CA 1.504 59.438 58.000 -0.110 0.000 1.248 24 F CB -0.134 38.811 39.000 -0.090 0.000 0.999 24 F HN -0.116 nan 8.300 nan 0.000 0.475 25 Q N -0.148 119.782 119.800 0.216 0.000 2.077 25 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 25 Q C 2.273 178.322 176.000 0.081 0.000 0.989 25 Q CA 2.572 58.461 55.803 0.143 0.000 0.853 25 Q CB -0.487 28.316 28.738 0.109 0.000 0.907 25 Q HN 0.370 nan 8.270 nan 0.000 0.418 26 V N 0.372 120.283 119.914 -0.006 0.000 2.255 26 V HA -0.278 3.842 4.120 0.000 0.000 0.247 26 V C 2.152 178.158 176.094 -0.147 0.000 1.051 26 V CA 1.390 63.655 62.300 -0.057 0.000 1.018 26 V CB -0.567 31.206 31.823 -0.082 0.000 0.641 26 V HN 0.351 nan 8.190 nan 0.000 0.445 27 L N -0.760 120.277 121.223 -0.310 0.000 2.013 27 L HA -0.220 4.120 4.340 0.000 0.000 0.212 27 L C 2.231 178.919 176.870 -0.303 0.000 1.073 27 L CA 2.162 56.678 54.840 -0.540 0.000 0.753 27 L CB -1.388 39.928 42.059 -1.237 0.000 0.890 27 L HN 0.421 nan 8.230 nan 0.000 0.432 28 F N -0.391 119.349 119.950 -0.350 0.000 2.069 28 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 28 F C 2.362 178.125 175.800 -0.063 0.000 1.113 28 F CA 1.813 59.718 58.000 -0.158 0.000 1.214 28 F CB -0.496 38.399 39.000 -0.175 0.000 0.978 28 F HN -0.108 nan 8.300 nan 0.000 0.474 29 V N 0.258 120.159 119.914 -0.021 0.000 2.332 29 V HA -0.307 3.813 4.120 0.000 0.000 0.248 29 V C 2.422 178.416 176.094 -0.166 0.000 1.055 29 V CA 1.657 63.903 62.300 -0.090 0.000 1.038 29 V CB -0.840 31.009 31.823 0.043 0.000 0.651 29 V HN 0.328 nan 8.190 nan 0.000 0.450 30 L N -0.030 121.103 121.223 -0.149 0.000 2.083 30 L HA -0.151 4.189 4.340 0.000 0.000 0.209 30 L C 2.563 179.332 176.870 -0.170 0.000 1.083 30 L CA 2.257 57.010 54.840 -0.145 0.000 0.752 30 L CB -1.308 40.656 42.059 -0.159 0.000 0.899 30 L HN 0.362 nan 8.230 nan 0.000 0.433 31 T N -0.597 113.829 114.554 -0.214 0.000 2.777 31 T HA -0.100 4.250 4.350 0.000 0.000 0.266 31 T C 1.913 176.477 174.700 -0.227 0.000 1.040 31 T CA 1.013 62.990 62.100 -0.204 0.000 1.141 31 T CB -0.053 68.712 68.868 -0.170 0.000 0.868 31 T HN 0.069 nan 8.240 nan 0.000 0.444 32 I N 0.815 121.182 120.570 -0.338 0.000 2.315 32 I HA -0.025 4.145 4.170 0.000 0.000 0.248 32 I C 2.161 178.213 176.117 -0.108 0.000 1.117 32 I CA 0.895 62.044 61.300 -0.252 0.000 1.404 32 I CB -1.258 36.547 38.000 -0.325 0.000 1.071 32 I HN 0.206 nan 8.210 nan 0.000 0.419 33 L N 0.490 121.654 121.223 -0.100 0.000 2.046 33 L HA -0.167 4.173 4.340 0.000 0.000 0.208 33 L C 2.598 179.471 176.870 0.005 0.000 1.077 33 L CA 1.875 56.696 54.840 -0.033 0.000 0.747 33 L CB -1.219 40.820 42.059 -0.034 0.000 0.896 33 L HN 0.184 nan 8.230 nan 0.000 0.432 34 T N -0.761 113.773 114.554 -0.032 0.000 2.708 34 T HA -0.166 4.184 4.350 0.000 0.000 0.266 34 T C 1.835 176.615 174.700 0.134 0.000 1.037 34 T CA 1.055 63.152 62.100 -0.005 0.000 1.146 34 T CB -0.276 68.483 68.868 -0.183 0.000 0.865 34 T HN 0.032 nan 8.240 nan 0.000 0.435 35 L N 0.501 121.767 121.223 0.072 0.000 2.131 35 L HA 0.078 4.418 4.340 0.000 0.000 0.210 35 L C 2.130 179.102 176.870 0.171 0.000 1.092 35 L CA 1.282 56.214 54.840 0.153 0.000 0.759 35 L CB -0.687 41.403 42.059 0.052 0.000 0.903 35 L HN 0.333 nan 8.230 nan 0.000 0.435 36 I N -1.986 118.653 120.570 0.114 0.000 2.406 36 I HA -0.192 3.978 4.170 0.000 0.000 0.249 36 I C 2.237 178.428 176.117 0.123 0.000 1.122 36 I CA 0.712 62.072 61.300 0.101 0.000 1.431 36 I CB -0.203 37.834 38.000 0.061 0.000 1.087 36 I HN 0.122 nan 8.210 nan 0.000 0.424 37 S N 0.978 116.773 115.700 0.158 0.000 2.368 37 S HA -0.101 4.369 4.470 0.000 0.000 0.224 37 S C 2.184 176.891 174.600 0.178 0.000 1.029 37 S CA 1.285 59.589 58.200 0.173 0.000 0.988 37 S CB -0.886 62.455 63.200 0.235 0.000 0.838 37 S HN 0.595 nan 8.310 nan 0.000 0.462 38 G N 1.757 110.738 108.800 0.303 0.000 2.446 38 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 38 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 38 G C 1.468 176.455 174.900 0.145 0.000 1.168 38 G CA 1.594 46.774 45.100 0.132 0.000 0.771 38 G HN 0.492 nan 8.290 nan 0.000 0.551 39 T N 1.342 116.014 114.554 0.198 0.000 2.684 39 T HA -0.085 4.265 4.350 0.000 0.000 0.267 39 T C 2.386 177.141 174.700 0.092 0.000 1.036 39 T CA 1.171 63.373 62.100 0.171 0.000 1.148 39 T CB -0.178 68.769 68.868 0.131 0.000 0.863 39 T HN 0.254 nan 8.240 nan 0.000 0.436 40 I N 0.156 120.754 120.570 0.047 0.000 2.142 40 I HA -0.134 4.036 4.170 0.000 0.000 0.240 40 I C 2.123 178.180 176.117 -0.100 0.000 1.078 40 I CA 1.456 62.747 61.300 -0.015 0.000 1.343 40 I CB -0.424 37.571 38.000 -0.009 0.000 1.046 40 I HN 0.160 nan 8.210 nan 0.000 0.405 41 F N 1.067 120.800 119.950 -0.361 0.000 2.065 41 F HA -0.340 4.187 4.527 0.000 0.000 0.298 41 F C 2.395 177.868 175.800 -0.544 0.000 1.112 41 F CA 1.861 59.461 58.000 -0.666 0.000 1.212 41 F CB -0.495 37.655 39.000 -1.416 0.000 0.975 41 F HN -0.021 nan 8.300 nan 0.000 0.476 42 Y N 0.020 120.386 120.300 0.109 0.000 2.352 42 Y HA -0.206 4.344 4.550 0.000 0.000 0.292 42 Y C 2.848 178.686 175.900 -0.102 0.000 1.136 42 Y CA 0.812 58.948 58.100 0.061 0.000 1.227 42 Y CB -0.475 38.055 38.460 0.117 0.000 0.991 42 Y HN 0.229 nan 8.280 nan 0.000 0.545 43 S N -1.471 114.245 115.700 0.026 0.000 2.395 43 S HA -0.121 4.349 4.470 0.000 0.000 0.225 43 S C 1.814 176.357 174.600 -0.095 0.000 1.027 43 S CA 1.327 59.507 58.200 -0.034 0.000 0.965 43 S CB -0.729 62.459 63.200 -0.021 0.000 0.812 43 S HN 0.266 nan 8.310 nan 0.000 0.482 44 T N 2.472 116.926 114.554 -0.165 0.000 2.623 44 T HA 0.059 4.409 4.350 0.000 0.000 0.254 44 T C 1.985 176.536 174.700 -0.248 0.000 1.075 44 T CA 1.495 63.471 62.100 -0.206 0.000 1.177 44 T CB -0.645 68.067 68.868 -0.260 0.000 0.869 44 T HN 0.238 nan 8.240 nan 0.000 0.403 45 V N 1.784 121.422 119.914 -0.460 0.000 2.295 45 V HA -0.088 4.032 4.120 0.000 0.000 0.246 45 V C 2.331 178.329 176.094 -0.161 0.000 1.049 45 V CA 1.563 63.611 62.300 -0.421 0.000 1.024 45 V CB -0.459 30.775 31.823 -0.981 0.000 0.648 45 V HN 0.437 nan 8.190 nan 0.000 0.447 46 E N -0.191 119.963 120.200 -0.076 0.000 2.479 46 E HA 0.168 4.518 4.350 0.000 0.000 0.193 46 E C 1.649 178.241 176.600 -0.014 0.000 1.049 46 E CA 0.687 57.123 56.400 0.061 0.000 0.870 46 E CB 0.129 29.965 29.700 0.227 0.000 0.944 46 E HN 0.638 nan 8.360 nan 0.000 0.492 47 G N 2.145 110.909 108.800 -0.061 0.000 2.341 47 G HA2 -0.298 3.663 3.960 0.000 0.000 0.292 47 G HA3 -0.298 3.663 3.960 0.000 0.000 0.292 47 G C 0.190 175.036 174.900 -0.090 0.000 1.021 47 G CA 0.353 45.413 45.100 -0.067 0.000 0.905 47 G HN 0.208 nan 8.290 nan 0.000 0.508 48 L N -0.965 120.185 121.223 -0.123 0.000 2.399 48 L HA 0.449 4.789 4.340 0.000 0.000 0.266 48 L C 1.443 178.250 176.870 -0.104 0.000 1.114 48 L CA -1.086 53.646 54.840 -0.180 0.000 0.804 48 L CB 0.887 42.764 42.059 -0.303 0.000 1.146 48 L HN 0.278 nan 8.230 nan 0.000 0.451 49 R N 2.511 122.951 120.500 -0.100 0.000 2.640 49 R HA -0.007 4.333 4.340 0.000 0.000 0.270 49 R C -1.601 174.677 176.300 -0.036 0.000 1.024 49 R CA -0.860 55.204 56.100 -0.060 0.000 1.085 49 R CB 0.680 30.944 30.300 -0.060 0.000 0.963 49 R HN 0.299 nan 8.270 nan 0.000 0.426 50 P HA -0.281 nan 4.420 nan 0.000 0.217 50 P C 1.079 178.402 177.300 0.039 0.000 1.162 50 P CA 1.418 64.527 63.100 0.015 0.000 0.901 50 P CB -0.069 31.640 31.700 0.014 0.000 0.793 51 I N -1.026 119.562 120.570 0.031 0.000 2.567 51 I HA -0.219 3.951 4.170 0.000 0.000 0.257 51 I C 0.932 177.096 176.117 0.080 0.000 1.184 51 I CA 1.723 63.055 61.300 0.054 0.000 1.451 51 I CB -0.128 37.890 38.000 0.029 0.000 1.089 51 I HN -0.104 nan 8.210 nan 0.000 0.441 52 D N 0.763 121.181 120.400 0.030 0.000 2.305 52 D HA 0.040 4.680 4.640 0.000 0.000 0.206 52 D C 2.122 178.465 176.300 0.073 0.000 0.974 52 D CA 1.008 55.024 54.000 0.027 0.000 0.871 52 D CB 0.200 40.941 40.800 -0.099 0.000 0.947 52 D HN 0.440 nan 8.370 nan 0.000 0.516 53 A N 0.693 123.555 122.820 0.069 0.000 1.930 53 A HA -0.049 4.271 4.320 0.000 0.000 0.215 53 A C 2.072 179.798 177.584 0.236 0.000 1.176 53 A CA 0.615 52.742 52.037 0.151 0.000 0.632 53 A CB -0.438 18.656 19.000 0.155 0.000 0.819 53 A HN 0.222 nan 8.150 nan 0.000 0.445 54 L N -1.639 119.697 121.223 0.188 0.000 2.027 54 L HA -0.082 4.258 4.340 0.000 0.000 0.206 54 L C 2.257 179.229 176.870 0.170 0.000 1.074 54 L CA 2.236 57.184 54.840 0.179 0.000 0.745 54 L CB -0.915 41.228 42.059 0.141 0.000 0.898 54 L HN 0.490 nan 8.230 nan 0.000 0.433 55 Y N -0.796 119.551 120.300 0.078 0.000 2.097 55 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 55 Y C 2.385 178.325 175.900 0.067 0.000 1.152 55 Y CA 2.334 60.470 58.100 0.061 0.000 1.136 55 Y CB -0.570 37.919 38.460 0.047 0.000 0.975 55 Y HN 0.307 nan 8.280 nan 0.000 0.498 56 F N 0.191 120.177 119.950 0.059 0.000 2.134 56 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 56 F C 2.465 178.198 175.800 -0.111 0.000 1.097 56 F CA 1.923 59.881 58.000 -0.071 0.000 1.264 56 F CB -0.807 38.073 39.000 -0.200 0.000 1.001 56 F HN -0.015 nan 8.300 nan 0.000 0.479 57 S N -0.211 115.493 115.700 0.007 0.000 2.359 57 S HA -0.173 4.297 4.470 0.000 0.000 0.224 57 S C 2.203 176.851 174.600 0.080 0.000 1.035 57 S CA 1.406 59.679 58.200 0.121 0.000 1.018 57 S CB -0.619 62.772 63.200 0.319 0.000 0.876 57 S HN 0.244 nan 8.310 nan 0.000 0.448 58 V N 2.001 121.889 119.914 -0.044 0.000 2.237 58 V HA -0.159 3.961 4.120 0.000 0.000 0.245 58 V C 2.533 178.492 176.094 -0.226 0.000 1.046 58 V CA 1.885 64.115 62.300 -0.118 0.000 1.007 58 V CB -1.019 30.710 31.823 -0.157 0.000 0.638 58 V HN 0.580 nan 8.190 nan 0.000 0.445 59 V N -2.012 117.670 119.914 -0.388 0.000 2.720 59 V HA -0.203 3.917 4.120 0.000 0.000 0.256 59 V C 2.043 177.944 176.094 -0.322 0.000 1.082 59 V CA 2.551 64.632 62.300 -0.365 0.000 1.101 59 V CB -1.101 30.468 31.823 -0.423 0.000 0.693 59 V HN 0.569 nan 8.190 nan 0.000 0.479 60 T N 0.750 115.061 114.554 -0.405 0.000 2.894 60 T HA 0.102 4.452 4.350 0.000 0.000 0.258 60 T C 1.653 176.248 174.700 -0.175 0.000 1.043 60 T CA 1.589 63.462 62.100 -0.377 0.000 1.141 60 T CB -0.201 68.278 68.868 -0.650 0.000 0.873 60 T HN 0.429 nan 8.240 nan 0.000 0.449 61 L N 2.116 123.291 121.223 -0.080 0.000 2.465 61 L HA 0.060 4.400 4.340 0.000 0.000 0.224 61 L C 2.076 178.838 176.870 -0.180 0.000 1.145 61 L CA 1.251 56.001 54.840 -0.151 0.000 0.834 61 L CB -0.457 41.482 42.059 -0.199 0.000 0.944 61 L HN 0.346 nan 8.230 nan 0.000 0.451 62 T N -5.997 108.458 114.554 -0.166 0.000 3.092 62 T HA 0.112 4.462 4.350 0.000 0.000 0.258 62 T C 1.042 175.652 174.700 -0.149 0.000 1.031 62 T CA 0.547 62.553 62.100 -0.156 0.000 0.925 62 T CB -0.400 68.384 68.868 -0.140 0.000 1.036 62 T HN 0.414 nan 8.240 nan 0.000 0.544 63 T N -1.143 113.315 114.554 -0.159 0.000 7.578 63 T HA -0.288 4.062 4.350 0.000 0.000 0.299 63 T C 1.193 175.822 174.700 -0.117 0.000 2.097 63 T CA 0.928 62.943 62.100 -0.141 0.000 3.248 63 T CB -2.683 66.108 68.868 -0.128 0.000 2.014 63 T HN 0.362 nan 8.240 nan 0.000 1.198 64 V N 1.540 121.380 119.914 -0.124 0.000 2.261 64 V HA 0.367 4.487 4.120 0.000 0.000 0.246 64 V C 2.193 178.235 176.094 -0.087 0.000 1.047 64 V CA 2.207 64.449 62.300 -0.097 0.000 1.015 64 V CB -1.422 30.337 31.823 -0.107 0.000 0.642 64 V HN 2.076 nan 8.190 nan 0.000 0.446 65 G N 0.201 108.927 108.800 -0.123 0.000 2.712 65 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 65 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 65 G C -0.760 174.121 174.900 -0.032 0.000 1.181 65 G CA -0.513 44.530 45.100 -0.095 0.000 0.762 65 G HN 0.244 nan 8.290 nan 0.000 0.641 66 E N 0.518 120.742 120.200 0.040 0.000 2.175 66 E HA 0.547 4.897 4.350 0.000 0.000 0.278 66 E C 1.409 178.113 176.600 0.172 0.000 0.969 66 E CA 0.237 56.753 56.400 0.194 0.000 0.796 66 E CB 1.147 31.113 29.700 0.443 0.000 1.104 66 E HN 0.889 nan 8.360 nan 0.000 0.395 67 G N 4.002 112.894 108.800 0.153 0.000 2.572 67 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 67 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 67 G C 0.945 175.904 174.900 0.098 0.000 1.133 67 G CA 0.157 45.319 45.100 0.103 0.000 0.791 67 G HN 0.421 nan 8.290 nan 0.000 0.538 68 N N -0.949 117.833 118.700 0.137 0.000 2.557 68 N HA 0.113 4.853 4.740 0.000 0.000 0.217 68 N C -0.269 175.322 175.510 0.134 0.000 1.062 68 N CA -0.336 52.783 53.050 0.115 0.000 0.863 68 N CB 0.510 39.061 38.487 0.106 0.000 1.390 68 N HN 0.254 nan 8.380 nan 0.000 0.445 69 F N 2.170 122.139 119.950 0.031 0.000 2.385 69 F HA 0.442 4.969 4.527 0.000 0.000 0.336 69 F C -0.349 175.414 175.800 -0.061 0.000 1.100 69 F CA -0.308 57.654 58.000 -0.063 0.000 1.116 69 F CB 1.033 39.932 39.000 -0.169 0.000 1.166 69 F HN -0.261 nan 8.300 nan 0.000 0.511 70 S N 6.276 121.205 115.700 -1.284 0.000 2.547 70 S HA 0.413 4.883 4.470 0.000 0.000 0.281 70 S C -2.866 170.892 174.600 -1.403 0.000 1.118 70 S CA -1.258 56.385 58.200 -0.929 0.000 0.947 70 S CB 2.080 65.050 63.200 -0.384 0.000 1.053 70 S HN 0.474 nan 8.310 nan 0.000 0.482 71 P HA 0.026 nan 4.420 nan 0.000 0.262 71 P C -0.022 177.135 177.300 -0.238 0.000 1.182 71 P CA 0.195 63.055 63.100 -0.401 0.000 0.761 71 P CB 0.634 32.355 31.700 0.036 0.000 0.795 72 Q N 1.122 120.857 119.800 -0.107 0.000 2.165 72 Q HA 0.007 4.347 4.340 0.000 0.000 0.197 72 Q C 1.098 177.121 176.000 0.039 0.000 0.952 72 Q CA 1.230 57.011 55.803 -0.036 0.000 0.848 72 Q CB -0.582 28.165 28.738 0.014 0.000 0.931 72 Q HN 0.631 nan 8.270 nan 0.000 0.470 73 T N -0.892 113.722 114.554 0.100 0.000 2.889 73 T HA 0.144 4.494 4.350 0.000 0.000 0.291 73 T C 0.375 175.185 174.700 0.183 0.000 0.995 73 T CA -0.508 61.675 62.100 0.139 0.000 1.092 73 T CB 1.080 70.054 68.868 0.176 0.000 0.954 73 T HN -0.136 nan 8.240 nan 0.000 0.506 74 D N 0.707 121.209 120.400 0.171 0.000 2.265 74 D HA -0.033 4.607 4.640 0.000 0.000 0.208 74 D C 1.136 177.623 176.300 0.311 0.000 0.977 74 D CA 1.036 55.148 54.000 0.186 0.000 0.871 74 D CB -0.254 40.626 40.800 0.134 0.000 0.925 74 D HN 0.707 nan 8.370 nan 0.000 0.485 75 F N 0.292 120.335 119.950 0.155 0.000 2.149 75 F HA -0.015 4.512 4.527 0.000 0.000 0.294 75 F C 2.355 178.388 175.800 0.389 0.000 1.095 75 F CA 0.792 58.928 58.000 0.228 0.000 1.276 75 F CB 0.025 39.127 39.000 0.170 0.000 1.023 75 F HN 0.017 nan 8.300 nan 0.000 0.480 76 G N 0.741 109.787 108.800 0.410 0.000 2.446 76 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 76 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 76 G C 1.566 176.662 174.900 0.327 0.000 1.168 76 G CA 0.863 46.227 45.100 0.441 0.000 0.771 76 G HN 0.281 nan 8.290 nan 0.000 0.551 77 K N -0.127 120.427 120.400 0.258 0.000 2.044 77 K HA -0.094 4.226 4.320 0.000 0.000 0.210 77 K C 2.397 179.104 176.600 0.179 0.000 1.049 77 K CA 1.215 57.614 56.287 0.187 0.000 0.927 77 K CB -0.233 32.352 32.500 0.141 0.000 0.713 77 K HN 0.222 nan 8.250 nan 0.000 0.443 78 I N 0.530 121.236 120.570 0.226 0.000 2.202 78 I HA -0.231 3.939 4.170 0.000 0.000 0.242 78 I C 2.287 178.492 176.117 0.146 0.000 1.091 78 I CA 1.248 62.672 61.300 0.208 0.000 1.368 78 I CB -1.113 37.059 38.000 0.288 0.000 1.058 78 I HN 0.074 nan 8.210 nan 0.000 0.410 79 F N 2.202 122.110 119.950 -0.069 0.000 2.091 79 F HA -0.296 4.231 4.527 0.000 0.000 0.299 79 F C 2.614 178.287 175.800 -0.211 0.000 1.103 79 F CA 2.336 60.129 58.000 -0.345 0.000 1.228 79 F CB -0.405 37.876 39.000 -1.199 0.000 0.984 79 F HN 0.014 nan 8.300 nan 0.000 0.477 80 T N 1.478 116.008 114.554 -0.040 0.000 2.720 80 T HA -0.214 4.136 4.350 0.000 0.000 0.268 80 T C 2.041 176.704 174.700 -0.061 0.000 1.037 80 T CA 2.003 64.120 62.100 0.028 0.000 1.144 80 T CB -0.558 68.455 68.868 0.241 0.000 0.864 80 T HN 0.309 nan 8.240 nan 0.000 0.444 81 I N 0.356 120.911 120.570 -0.026 0.000 2.264 81 I HA -0.151 4.019 4.170 0.000 0.000 0.248 81 I C 2.252 178.347 176.117 -0.036 0.000 1.111 81 I CA 1.162 62.436 61.300 -0.042 0.000 1.382 81 I CB -0.292 37.761 38.000 0.088 0.000 1.060 81 I HN 0.179 nan 8.210 nan 0.000 0.418 82 L N -0.997 120.209 121.223 -0.029 0.000 2.131 82 L HA -0.210 4.131 4.340 0.000 0.000 0.206 82 L C 2.509 179.298 176.870 -0.135 0.000 1.087 82 L CA 1.218 56.055 54.840 -0.005 0.000 0.767 82 L CB -0.462 41.544 42.059 -0.089 0.000 0.917 82 L HN 0.175 nan 8.230 nan 0.000 0.441 83 Y N 0.260 120.250 120.300 -0.516 0.000 2.165 83 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 83 Y C 2.348 178.062 175.900 -0.310 0.000 1.155 83 Y CA 1.666 59.457 58.100 -0.515 0.000 1.164 83 Y CB 0.014 38.097 38.460 -0.629 0.000 0.978 83 Y HN 0.084 nan 8.280 nan 0.000 0.513 84 I N -1.168 119.283 120.570 -0.198 0.000 2.179 84 I HA -0.338 3.832 4.170 0.000 0.000 0.242 84 I C 1.815 177.716 176.117 -0.360 0.000 1.088 84 I CA 1.333 62.433 61.300 -0.333 0.000 1.357 84 I CB -0.527 37.196 38.000 -0.461 0.000 1.051 84 I HN 0.130 nan 8.210 nan 0.000 0.409 85 F N 0.762 120.644 119.950 -0.114 0.000 2.216 85 F HA -0.160 4.367 4.527 0.000 0.000 0.300 85 F C 2.337 178.063 175.800 -0.124 0.000 1.085 85 F CA 1.207 59.151 58.000 -0.093 0.000 1.326 85 F CB -0.762 38.203 39.000 -0.059 0.000 1.027 85 F HN -0.021 nan 8.300 nan 0.000 0.497 86 I N -0.308 120.244 120.570 -0.031 0.000 2.179 86 I HA -0.239 3.931 4.170 0.000 0.000 0.242 86 I C 2.787 178.800 176.117 -0.173 0.000 1.088 86 I CA 1.554 62.782 61.300 -0.120 0.000 1.357 86 I CB -1.151 36.712 38.000 -0.229 0.000 1.051 86 I HN 0.192 nan 8.210 nan 0.000 0.409 87 G N 1.048 109.688 108.800 -0.267 0.000 2.442 87 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 87 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 87 G C 1.686 176.467 174.900 -0.198 0.000 1.141 87 G CA 0.741 45.686 45.100 -0.259 0.000 0.763 87 G HN 0.346 nan 8.290 nan 0.000 0.554 88 I N 1.119 121.582 120.570 -0.178 0.000 2.315 88 I HA -0.046 4.124 4.170 0.000 0.000 0.248 88 I C 3.043 179.058 176.117 -0.170 0.000 1.117 88 I CA 0.805 61.960 61.300 -0.242 0.000 1.404 88 I CB -0.369 37.565 38.000 -0.110 0.000 1.071 88 I HN 0.250 nan 8.210 nan 0.000 0.419 89 G N 1.181 109.982 108.800 0.001 0.000 2.418 89 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 89 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 89 G C 1.707 176.617 174.900 0.016 0.000 1.158 89 G CA 0.461 45.610 45.100 0.082 0.000 0.771 89 G HN 0.254 nan 8.290 nan 0.000 0.545 90 L N 0.085 121.271 121.223 -0.061 0.000 2.046 90 L HA -0.044 4.296 4.340 0.000 0.000 0.208 90 L C 2.876 179.789 176.870 0.071 0.000 1.077 90 L CA 0.751 55.550 54.840 -0.068 0.000 0.747 90 L CB -0.490 41.533 42.059 -0.059 0.000 0.896 90 L HN 0.192 nan 8.230 nan 0.000 0.432 91 V N -0.820 119.106 119.914 0.021 0.000 2.515 91 V HA -0.246 3.874 4.120 0.000 0.000 0.250 91 V C 2.330 178.470 176.094 0.077 0.000 1.058 91 V CA 1.543 63.872 62.300 0.049 0.000 1.064 91 V CB -0.305 31.409 31.823 -0.182 0.000 0.675 91 V HN 0.218 nan 8.190 nan 0.000 0.461 92 F N 1.728 121.720 119.950 0.070 0.000 2.206 92 F HA 0.156 4.683 4.527 0.000 0.000 0.298 92 F C 2.474 178.311 175.800 0.062 0.000 1.090 92 F CA 1.056 59.094 58.000 0.063 0.000 1.323 92 F CB -1.436 37.586 39.000 0.036 0.000 1.028 92 F HN 0.270 nan 8.300 nan 0.000 0.492 93 G N -0.587 108.308 108.800 0.158 0.000 2.421 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 93 G C 1.673 176.563 174.900 -0.016 0.000 1.171 93 G CA 0.662 45.744 45.100 -0.030 0.000 0.775 93 G HN 0.232 nan 8.290 nan 0.000 0.543 94 F N 0.911 120.863 119.950 0.004 0.000 2.095 94 F HA 0.012 4.539 4.527 0.000 0.000 0.298 94 F C 2.673 178.521 175.800 0.080 0.000 1.104 94 F CA 0.957 58.955 58.000 -0.004 0.000 1.232 94 F CB -0.309 38.655 39.000 -0.061 0.000 0.987 94 F HN 0.064 nan 8.300 nan 0.000 0.475 95 I N -1.178 119.577 120.570 0.307 0.000 2.252 95 I HA -0.320 3.850 4.170 0.000 0.000 0.245 95 I C 2.637 178.875 176.117 0.203 0.000 1.102 95 I CA 1.421 62.861 61.300 0.233 0.000 1.385 95 I CB -0.706 37.439 38.000 0.241 0.000 1.064 95 I HN 0.225 nan 8.210 nan 0.000 0.414 96 H N 2.048 121.190 119.070 0.120 0.000 2.319 96 H HA -0.195 4.361 4.556 0.000 0.000 0.297 96 H C 2.145 177.507 175.328 0.056 0.000 1.097 96 H CA 1.655 57.741 56.048 0.063 0.000 1.285 96 H CB 0.055 29.835 29.762 0.030 0.000 1.368 96 H HN 0.069 nan 8.280 nan 0.000 0.495 97 K N 0.885 121.465 120.400 0.300 0.000 2.020 97 K HA -0.119 4.201 4.320 0.000 0.000 0.212 97 K C 2.736 179.432 176.600 0.159 0.000 1.050 97 K CA 1.174 57.598 56.287 0.227 0.000 0.929 97 K CB -0.735 31.876 32.500 0.186 0.000 0.714 97 K HN 0.358 nan 8.250 nan 0.000 0.443 98 L N 0.255 121.572 121.223 0.157 0.000 2.013 98 L HA -0.239 4.101 4.340 0.000 0.000 0.212 98 L C 2.596 179.499 176.870 0.054 0.000 1.073 98 L CA 1.558 56.465 54.840 0.111 0.000 0.753 98 L CB -0.798 41.328 42.059 0.111 0.000 0.890 98 L HN 0.153 nan 8.230 nan 0.000 0.432 99 A N -0.159 122.673 122.820 0.019 0.000 1.892 99 A HA -0.196 4.124 4.320 0.000 0.000 0.218 99 A C 2.370 179.923 177.584 -0.051 0.000 1.188 99 A CA 2.258 54.268 52.037 -0.045 0.000 0.631 99 A CB -0.964 17.956 19.000 -0.133 0.000 0.822 99 A HN 0.218 nan 8.150 nan 0.000 0.447 100 V N 0.527 120.416 119.914 -0.042 0.000 2.307 100 V HA -0.283 3.837 4.120 0.000 0.000 0.245 100 V C 2.213 178.321 176.094 0.023 0.000 1.045 100 V CA 2.239 64.537 62.300 -0.003 0.000 1.024 100 V CB -1.020 30.848 31.823 0.075 0.000 0.651 100 V HN 0.648 nan 8.190 nan 0.000 0.449 101 N N -0.297 118.430 118.700 0.045 0.000 2.223 101 N HA -0.149 4.591 4.740 0.000 0.000 0.185 101 N C 1.704 177.228 175.510 0.025 0.000 1.016 101 N CA 1.286 54.361 53.050 0.041 0.000 0.863 101 N CB -0.025 38.496 38.487 0.057 0.000 0.983 101 N HN 0.321 nan 8.380 nan 0.000 0.429 102 V N 1.247 121.173 119.914 0.019 0.000 2.283 102 V HA -0.172 3.948 4.120 0.000 0.000 0.243 102 V C 2.039 178.134 176.094 0.002 0.000 1.039 102 V CA 1.492 63.799 62.300 0.010 0.000 1.016 102 V CB -0.391 31.437 31.823 0.009 0.000 0.650 102 V HN 0.297 nan 8.190 nan 0.000 0.449 103 Q N -0.554 119.243 119.800 -0.005 0.000 2.488 103 Q HA 0.056 4.396 4.340 0.000 0.000 0.211 103 Q C 0.980 176.978 176.000 -0.003 0.000 0.967 103 Q CA 0.327 56.125 55.803 -0.009 0.000 0.926 103 Q CB 0.079 28.805 28.738 -0.020 0.000 0.992 103 Q HN 0.500 nan 8.270 nan 0.000 0.506 104 L N 0.000 121.224 121.223 0.002 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.843 54.840 0.006 0.000 0.813 104 L CB 0.000 42.066 42.059 0.012 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502