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 3gpv_1_B DATA FIRST_RESID 21 DATA SEQUENCE YYTIGQVAKX QHLTISQIRY YDKQGLFPFL QRNEKGDRIF NEEALKYLEX DATA SEQUENCE ILCLKNTGXP IQKIKQFIDW SXEGDSTILH RLKLXKQQEA NVLQLIQDTE DATA SEQUENCE KNLKKIQQKI AKYEDE 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.491 175.900 -0.682 0.000 1.272 21 Y CA 0.000 57.898 58.100 -0.336 0.000 1.940 21 Y CB 0.000 38.397 38.460 -0.105 0.000 1.050 22 Y N 0.529 121.003 120.300 0.289 0.000 2.477 22 Y HA 0.605 5.155 4.550 0.000 0.000 0.347 22 Y C 0.253 176.346 175.900 0.322 0.000 0.981 22 Y CA -0.760 57.448 58.100 0.180 0.000 1.033 22 Y CB 2.406 40.918 38.460 0.087 0.000 1.245 22 Y HN 0.812 nan 8.280 nan 0.000 0.455 23 T N -0.331 114.441 114.554 0.363 0.000 2.868 23 T HA 0.205 4.555 4.350 0.000 0.000 0.292 23 T C 1.296 176.162 174.700 0.278 0.000 1.028 23 T CA -0.653 61.633 62.100 0.310 0.000 1.059 23 T CB 0.641 69.638 68.868 0.214 0.000 0.991 23 T HN 0.511 nan 8.240 nan 0.000 0.531 24 I N 1.705 122.450 120.570 0.291 0.000 2.248 24 I HA -0.110 4.060 4.170 0.000 0.000 0.248 24 I C 2.694 178.879 176.117 0.114 0.000 1.107 24 I CA 1.885 63.339 61.300 0.256 0.000 1.373 24 I CB -2.237 35.914 38.000 0.253 0.000 1.055 24 I HN 0.952 nan 8.210 nan 0.000 0.418 25 G N 0.249 109.118 108.800 0.115 0.000 2.402 25 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 25 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 25 G C 1.596 176.529 174.900 0.056 0.000 1.162 25 G CA 0.277 45.425 45.100 0.081 0.000 0.777 25 G HN 0.453 nan 8.290 nan 0.000 0.539 26 Q N -0.190 119.652 119.800 0.070 0.000 2.123 26 Q HA 0.004 4.344 4.340 0.000 0.000 0.199 26 Q C 2.787 178.771 176.000 -0.027 0.000 0.966 26 Q CA 1.031 56.863 55.803 0.049 0.000 0.845 26 Q CB -0.160 28.648 28.738 0.116 0.000 0.907 26 Q HN 0.360 nan 8.270 nan 0.000 0.439 27 V N 1.143 121.007 119.914 -0.083 0.000 2.407 27 V HA -0.277 3.844 4.120 0.000 0.000 0.248 27 V C 2.266 178.260 176.094 -0.166 0.000 1.055 27 V CA 1.762 63.915 62.300 -0.246 0.000 1.049 27 V CB -0.936 30.523 31.823 -0.607 0.000 0.662 27 V HN 0.394 nan 8.190 nan 0.000 0.455 28 A N -0.343 122.431 122.820 -0.075 0.000 1.902 28 A HA -0.153 4.167 4.320 0.000 0.000 0.217 28 A C 1.556 179.158 177.584 0.029 0.000 1.181 28 A CA 1.163 53.202 52.037 0.002 0.000 0.623 28 A CB -0.286 18.741 19.000 0.046 0.000 0.818 28 A HN 0.565 nan 8.150 nan 0.000 0.443 32 H N 0.364 119.429 119.070 -0.009 0.000 2.655 32 H HA -0.195 4.361 4.556 0.000 0.000 0.313 32 H C -0.315 175.031 175.328 0.029 0.000 1.141 32 H CA 0.504 56.557 56.048 0.007 0.000 1.138 32 H CB -1.257 28.509 29.762 0.007 0.000 1.446 32 H HN 0.150 nan 8.280 nan 0.000 0.415 33 L N 0.477 121.788 121.223 0.147 0.000 2.322 33 L HA 0.408 4.748 4.340 0.000 0.000 0.269 33 L C 1.040 177.971 176.870 0.100 0.000 1.012 33 L CA -0.713 54.205 54.840 0.131 0.000 0.815 33 L CB 1.844 43.997 42.059 0.155 0.000 1.295 33 L HN 0.192 nan 8.230 nan 0.000 0.438 34 T N -1.981 112.626 114.554 0.089 0.000 2.899 34 T HA 0.212 4.562 4.350 0.000 0.000 0.284 34 T C 0.975 175.724 174.700 0.082 0.000 1.004 34 T CA -0.567 61.572 62.100 0.065 0.000 1.043 34 T CB 1.382 70.275 68.868 0.041 0.000 1.013 34 T HN 0.476 nan 8.240 nan 0.000 0.518 35 I N 1.910 122.523 120.570 0.072 0.000 2.264 35 I HA -0.176 3.994 4.170 0.000 0.000 0.248 35 I C 2.528 178.704 176.117 0.098 0.000 1.111 35 I CA 2.240 63.592 61.300 0.087 0.000 1.382 35 I CB -0.575 37.467 38.000 0.071 0.000 1.060 35 I HN 0.896 nan 8.210 nan 0.000 0.418 36 S N -0.676 115.065 115.700 0.068 0.000 2.406 36 S HA -0.204 4.267 4.470 0.000 0.000 0.228 36 S C 1.924 176.560 174.600 0.059 0.000 1.020 36 S CA 0.900 59.135 58.200 0.057 0.000 0.965 36 S CB -0.700 62.512 63.200 0.020 0.000 0.798 36 S HN 0.619 nan 8.310 nan 0.000 0.488 37 Q N 0.842 120.672 119.800 0.051 0.000 2.050 37 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 37 Q C 2.234 178.282 176.000 0.080 0.000 0.980 37 Q CA 1.670 57.482 55.803 0.015 0.000 0.840 37 Q CB -0.423 28.351 28.738 0.060 0.000 0.898 37 Q HN 0.613 nan 8.270 nan 0.000 0.424 38 I N 0.178 120.900 120.570 0.254 0.000 2.394 38 I HA -0.253 3.917 4.170 0.000 0.000 0.251 38 I C 2.207 178.597 176.117 0.456 0.000 1.136 38 I CA 1.022 62.611 61.300 0.481 0.000 1.425 38 I CB -0.228 37.999 38.000 0.378 0.000 1.079 38 I HN 0.142 nan 8.210 nan 0.000 0.425 39 R N -0.361 120.302 120.500 0.271 0.000 2.148 39 R HA -0.188 4.152 4.340 0.000 0.000 0.227 39 R C 2.318 178.714 176.300 0.160 0.000 1.103 39 R CA 1.178 57.410 56.100 0.219 0.000 0.983 39 R CB -0.367 30.023 30.300 0.149 0.000 0.874 39 R HN 0.325 nan 8.270 nan 0.000 0.451 40 Y N 0.316 120.589 120.300 -0.046 0.000 2.145 40 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 40 Y C 1.563 177.375 175.900 -0.147 0.000 1.145 40 Y CA 1.294 59.303 58.100 -0.152 0.000 1.148 40 Y CB -0.448 37.832 38.460 -0.301 0.000 0.981 40 Y HN -0.026 nan 8.280 nan 0.000 0.507 41 Y N 0.329 120.550 120.300 -0.132 0.000 2.274 41 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 41 Y C 2.538 178.066 175.900 -0.620 0.000 1.145 41 Y CA 1.462 59.304 58.100 -0.431 0.000 1.203 41 Y CB -0.848 37.431 38.460 -0.302 0.000 0.984 41 Y HN 0.218 nan 8.280 nan 0.000 0.533 42 D N 0.253 120.571 120.400 -0.136 0.000 2.084 42 D HA -0.143 4.497 4.640 0.000 0.000 0.196 42 D C 1.785 178.001 176.300 -0.139 0.000 0.985 42 D CA 1.231 55.188 54.000 -0.070 0.000 0.826 42 D CB 0.093 41.030 40.800 0.229 0.000 0.978 42 D HN 0.292 nan 8.370 nan 0.000 0.456 43 K N 0.047 120.380 120.400 -0.111 0.000 2.097 43 K HA -0.099 4.222 4.320 0.000 0.000 0.206 43 K C 1.966 178.448 176.600 -0.196 0.000 1.049 43 K CA 0.703 56.921 56.287 -0.115 0.000 0.933 43 K CB 0.007 32.472 32.500 -0.058 0.000 0.717 43 K HN 0.150 nan 8.250 nan 0.000 0.442 44 Q N -0.139 119.465 119.800 -0.327 0.000 2.515 44 Q HA -0.015 4.325 4.340 0.000 0.000 0.212 44 Q C 0.667 176.509 176.000 -0.263 0.000 0.970 44 Q CA 0.843 56.446 55.803 -0.334 0.000 0.941 44 Q CB 0.165 28.618 28.738 -0.475 0.000 0.998 44 Q HN 0.545 nan 8.270 nan 0.000 0.518 45 G N 1.334 109.977 108.800 -0.262 0.000 2.314 45 G HA2 -0.246 3.714 3.960 0.000 0.000 0.292 45 G HA3 -0.246 3.714 3.960 0.000 0.000 0.292 45 G C 0.433 175.150 174.900 -0.304 0.000 1.059 45 G CA 0.293 45.245 45.100 -0.246 0.000 0.982 45 G HN 0.420 nan 8.290 nan 0.000 0.505 46 L N -1.417 119.520 121.223 -0.476 0.000 2.616 46 L HA 0.355 4.695 4.340 0.000 0.000 0.229 46 L C 0.626 177.176 176.870 -0.534 0.000 1.110 46 L CA 0.051 54.599 54.840 -0.487 0.000 0.884 46 L CB 0.125 41.852 42.059 -0.553 0.000 1.115 46 L HN 0.238 nan 8.230 nan 0.000 0.481 47 F N -0.457 119.217 119.950 -0.459 0.000 2.664 47 F HA 0.368 4.895 4.527 0.000 0.000 0.322 47 F C -1.719 173.478 175.800 -1.005 0.000 1.324 47 F CA -2.725 54.633 58.000 -1.070 0.000 1.154 47 F CB -0.332 38.272 39.000 -0.659 0.000 1.236 47 F HN -0.116 nan 8.300 nan 0.000 0.532 48 P HA -0.094 nan 4.420 nan 0.000 0.230 48 P C 1.139 178.272 177.300 -0.279 0.000 1.158 48 P CA 0.957 63.853 63.100 -0.339 0.000 0.769 48 P CB -0.224 31.358 31.700 -0.197 0.000 0.807 49 F N -3.369 116.533 119.950 -0.080 0.000 2.732 49 F HA 0.301 4.828 4.527 0.000 0.000 0.303 49 F C 0.429 176.178 175.800 -0.084 0.000 1.110 49 F CA -1.046 56.910 58.000 -0.072 0.000 1.355 49 F CB -1.134 37.820 39.000 -0.076 0.000 1.081 49 F HN -0.287 nan 8.300 nan 0.000 0.565 50 L N 1.834 122.913 121.223 -0.241 0.000 2.410 50 L HA 0.251 4.591 4.340 0.000 0.000 0.273 50 L C 0.362 177.151 176.870 -0.136 0.000 1.152 50 L CA 0.097 54.787 54.840 -0.250 0.000 0.855 50 L CB 0.269 42.065 42.059 -0.439 0.000 1.129 50 L HN 0.235 nan 8.230 nan 0.000 0.463 51 Q N 2.768 122.505 119.800 -0.106 0.000 2.173 51 Q HA 0.543 4.883 4.340 0.000 0.000 0.186 51 Q C -0.617 175.306 176.000 -0.128 0.000 1.018 51 Q CA -0.323 55.430 55.803 -0.084 0.000 1.064 51 Q CB 0.877 29.586 28.738 -0.049 0.000 1.130 51 Q HN 0.346 nan 8.270 nan 0.000 0.553 52 R N 1.168 121.588 120.500 -0.133 0.000 2.670 52 R HA 0.427 4.767 4.340 0.000 0.000 0.289 52 R C -0.641 175.514 176.300 -0.240 0.000 0.965 52 R CA -0.900 55.104 56.100 -0.160 0.000 0.899 52 R CB 1.207 31.440 30.300 -0.111 0.000 1.173 52 R HN 0.818 nan 8.270 nan 0.000 0.456 53 N N 0.448 118.961 118.700 -0.311 0.000 2.491 53 N HA 0.077 4.817 4.740 0.000 0.000 0.279 53 N C 0.554 175.935 175.510 -0.216 0.000 1.236 53 N CA -0.534 52.255 53.050 -0.436 0.000 0.982 53 N CB 0.551 38.624 38.487 -0.690 0.000 1.194 53 N HN 0.285 nan 8.380 nan 0.000 0.582 54 E N 0.299 120.404 120.200 -0.159 0.000 2.219 54 E HA -0.178 4.172 4.350 0.000 0.000 0.198 54 E C 1.022 177.588 176.600 -0.057 0.000 0.998 54 E CA 1.354 57.710 56.400 -0.073 0.000 0.818 54 E CB -0.186 29.497 29.700 -0.028 0.000 0.741 54 E HN 0.635 nan 8.360 nan 0.000 0.477 55 K N -0.951 119.411 120.400 -0.063 0.000 2.116 55 K HA 0.039 4.359 4.320 0.000 0.000 0.203 55 K C 1.363 177.935 176.600 -0.046 0.000 1.052 55 K CA 0.903 57.167 56.287 -0.039 0.000 0.952 55 K CB 0.323 32.809 32.500 -0.023 0.000 0.729 55 K HN 0.258 nan 8.250 nan 0.000 0.446 56 G N 1.630 110.387 108.800 -0.071 0.000 2.183 56 G HA2 -0.131 3.829 3.960 0.000 0.000 0.168 56 G HA3 -0.131 3.829 3.960 0.000 0.000 0.168 56 G C -0.552 174.309 174.900 -0.066 0.000 1.008 56 G CA -0.411 44.650 45.100 -0.065 0.000 0.677 56 G HN 0.152 nan 8.290 nan 0.000 0.498 57 D N 0.518 120.874 120.400 -0.073 0.000 2.344 57 D HA 0.395 5.035 4.640 0.000 0.000 0.244 57 D C 0.684 176.933 176.300 -0.086 0.000 1.134 57 D CA 0.007 53.974 54.000 -0.055 0.000 0.930 57 D CB 0.751 41.535 40.800 -0.026 0.000 1.175 57 D HN 0.258 nan 8.370 nan 0.000 0.437 58 R N 1.185 121.648 120.500 -0.062 0.000 2.221 58 R HA 0.364 4.704 4.340 0.000 0.000 0.327 58 R C 0.135 176.383 176.300 -0.086 0.000 1.033 58 R CA -0.527 55.512 56.100 -0.101 0.000 0.887 58 R CB 0.866 31.104 30.300 -0.102 0.000 1.057 58 R HN 0.402 nan 8.270 nan 0.000 0.455 59 I N -0.796 119.702 120.570 -0.120 0.000 3.206 59 I HA 0.543 4.713 4.170 0.000 0.000 0.313 59 I C -0.961 175.122 176.117 -0.057 0.000 1.103 59 I CA -1.416 59.896 61.300 0.020 0.000 0.985 59 I CB 1.312 39.361 38.000 0.081 0.000 1.240 59 I HN 0.348 nan 8.210 nan 0.000 0.464 60 F N 2.961 123.005 119.950 0.156 0.000 2.404 60 F HA 0.388 4.915 4.527 0.000 0.000 0.354 60 F C 0.536 176.493 175.800 0.263 0.000 1.122 60 F CA -0.482 57.630 58.000 0.186 0.000 1.080 60 F CB 1.136 40.231 39.000 0.158 0.000 1.131 60 F HN 0.596 nan 8.300 nan 0.000 0.471 61 N N 0.982 119.888 118.700 0.343 0.000 2.538 61 N HA 0.135 4.876 4.740 0.000 0.000 0.292 61 N C 0.794 176.480 175.510 0.293 0.000 1.262 61 N CA -0.710 52.514 53.050 0.290 0.000 0.976 61 N CB 0.259 38.855 38.487 0.181 0.000 1.161 61 N HN 0.644 nan 8.380 nan 0.000 0.598 62 E N -0.561 119.772 120.200 0.223 0.000 2.118 62 E HA -0.306 4.044 4.350 0.000 0.000 0.195 62 E C 1.210 177.860 176.600 0.084 0.000 0.992 62 E CA 1.338 57.830 56.400 0.153 0.000 0.804 62 E CB 0.032 29.795 29.700 0.106 0.000 0.741 62 E HN 0.761 nan 8.360 nan 0.000 0.458 63 E N -0.373 119.866 120.200 0.064 0.000 2.107 63 E HA -0.135 4.215 4.350 0.000 0.000 0.191 63 E C 1.835 178.428 176.600 -0.012 0.000 0.982 63 E CA 0.908 57.291 56.400 -0.028 0.000 0.809 63 E CB -0.095 29.592 29.700 -0.022 0.000 0.756 63 E HN 0.313 nan 8.360 nan 0.000 0.459 64 A N 0.809 123.721 122.820 0.154 0.000 1.933 64 A HA -0.140 4.180 4.320 0.000 0.000 0.218 64 A C 2.141 179.951 177.584 0.375 0.000 1.175 64 A CA 1.075 53.284 52.037 0.287 0.000 0.628 64 A CB -0.581 18.683 19.000 0.441 0.000 0.814 64 A HN 0.324 nan 8.150 nan 0.000 0.444 65 L N -0.922 120.477 121.223 0.292 0.000 2.093 65 L HA -0.178 4.162 4.340 0.000 0.000 0.208 65 L C 2.542 179.447 176.870 0.059 0.000 1.085 65 L CA 1.573 56.505 54.840 0.153 0.000 0.755 65 L CB -0.445 41.639 42.059 0.043 0.000 0.904 65 L HN 0.353 nan 8.230 nan 0.000 0.435 66 K N -0.731 119.661 120.400 -0.014 0.000 2.063 66 K HA -0.202 4.118 4.320 0.000 0.000 0.208 66 K C 2.110 178.676 176.600 -0.057 0.000 1.048 66 K CA 1.545 57.779 56.287 -0.088 0.000 0.928 66 K CB -0.270 32.114 32.500 -0.194 0.000 0.713 66 K HN 0.117 nan 8.250 nan 0.000 0.442 67 Y N 0.773 121.007 120.300 -0.110 0.000 2.224 67 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 67 Y C 2.094 178.066 175.900 0.120 0.000 1.146 67 Y CA 0.741 58.771 58.100 -0.117 0.000 1.182 67 Y CB -0.405 37.620 38.460 -0.726 0.000 0.983 67 Y HN 0.019 nan 8.280 nan 0.000 0.524 68 L N 0.408 121.840 121.223 0.349 0.000 2.083 68 L HA -0.098 4.242 4.340 0.000 0.000 0.209 68 L C 1.092 178.051 176.870 0.148 0.000 1.083 68 L CA 1.314 56.351 54.840 0.330 0.000 0.752 68 L CB -0.713 41.477 42.059 0.218 0.000 0.899 68 L HN 0.112 nan 8.230 nan 0.000 0.433 72 L N 1.178 122.364 121.223 -0.062 0.000 2.083 72 L HA -0.220 4.120 4.340 0.000 0.000 0.209 72 L C 2.868 179.729 176.870 -0.014 0.000 1.083 72 L CA 1.923 56.733 54.840 -0.050 0.000 0.752 72 L CB -0.406 41.644 42.059 -0.015 0.000 0.899 72 L HN 0.533 nan 8.230 nan 0.000 0.433 73 C N 0.558 119.847 119.300 -0.020 0.000 2.432 73 C HA -0.151 4.310 4.460 0.000 0.000 0.277 73 C C 2.742 177.712 174.990 -0.034 0.000 1.249 73 C CA 0.710 59.714 59.018 -0.024 0.000 1.725 73 C CB -0.769 26.950 27.740 -0.035 0.000 2.028 73 C HN 0.435 nan 8.230 nan 0.000 0.477 74 L N 1.080 122.268 121.223 -0.060 0.000 2.093 74 L HA -0.089 4.252 4.340 0.000 0.000 0.208 74 L C 2.909 179.767 176.870 -0.020 0.000 1.085 74 L CA 1.756 56.554 54.840 -0.070 0.000 0.755 74 L CB -0.853 41.127 42.059 -0.131 0.000 0.904 74 L HN 0.407 nan 8.230 nan 0.000 0.435 75 K N 1.147 121.548 120.400 0.002 0.000 2.103 75 K HA -0.136 4.184 4.320 0.000 0.000 0.204 75 K C 1.384 178.023 176.600 0.065 0.000 1.052 75 K CA 1.566 57.888 56.287 0.058 0.000 0.945 75 K CB -0.264 32.303 32.500 0.111 0.000 0.722 75 K HN 0.422 nan 8.250 nan 0.000 0.443 76 N N 0.241 118.970 118.700 0.048 0.000 2.550 76 N HA -0.070 4.671 4.740 0.000 0.000 0.186 76 N C 0.376 175.903 175.510 0.029 0.000 1.110 76 N CA 1.150 54.228 53.050 0.046 0.000 0.912 76 N CB 0.168 38.679 38.487 0.040 0.000 0.968 76 N HN 0.348 nan 8.380 nan 0.000 0.448 77 T N -2.484 112.080 114.554 0.017 0.000 3.129 77 T HA 0.465 4.815 4.350 0.000 0.000 0.267 77 T C 0.786 175.494 174.700 0.012 0.000 1.018 77 T CA -0.203 61.902 62.100 0.009 0.000 0.903 77 T CB 0.615 69.480 68.868 -0.006 0.000 1.067 77 T HN 0.223 nan 8.240 nan 0.000 0.549 81 I N 0.548 121.138 120.570 0.034 0.000 2.264 81 I HA -0.304 3.866 4.170 0.000 0.000 0.248 81 I C 2.412 178.515 176.117 -0.024 0.000 1.111 81 I CA 1.848 63.160 61.300 0.019 0.000 1.382 81 I CB -0.656 37.357 38.000 0.021 0.000 1.060 81 I HN 0.605 nan 8.210 nan 0.000 0.418 82 Q N 1.122 120.904 119.800 -0.029 0.000 2.119 82 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 82 Q C 1.967 177.919 176.000 -0.079 0.000 0.972 82 Q CA 1.613 57.381 55.803 -0.058 0.000 0.847 82 Q CB -0.476 28.234 28.738 -0.047 0.000 0.903 82 Q HN 0.399 nan 8.270 nan 0.000 0.433 83 K N 0.361 120.730 120.400 -0.052 0.000 2.155 83 K HA 0.054 4.374 4.320 0.000 0.000 0.203 83 K C 2.010 178.591 176.600 -0.031 0.000 1.052 83 K CA 1.202 57.453 56.287 -0.060 0.000 0.948 83 K CB -0.029 32.463 32.500 -0.013 0.000 0.728 83 K HN 0.256 nan 8.250 nan 0.000 0.448 84 I N 1.367 121.936 120.570 -0.003 0.000 2.315 84 I HA -0.269 3.901 4.170 0.000 0.000 0.248 84 I C 2.503 178.659 176.117 0.065 0.000 1.117 84 I CA 1.169 62.501 61.300 0.053 0.000 1.404 84 I CB -0.147 37.868 38.000 0.025 0.000 1.071 84 I HN 0.118 nan 8.210 nan 0.000 0.419 85 K N 0.927 121.303 120.400 -0.040 0.000 2.097 85 K HA -0.249 4.071 4.320 0.000 0.000 0.205 85 K C 2.226 178.726 176.600 -0.167 0.000 1.050 85 K CA 1.390 57.619 56.287 -0.097 0.000 0.938 85 K CB -0.049 32.373 32.500 -0.130 0.000 0.718 85 K HN 0.255 nan 8.250 nan 0.000 0.442 86 Q N -0.389 119.261 119.800 -0.249 0.000 2.124 86 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 86 Q C 1.835 177.473 176.000 -0.604 0.000 0.977 86 Q CA 1.500 56.965 55.803 -0.563 0.000 0.850 86 Q CB -0.160 28.172 28.738 -0.676 0.000 0.901 86 Q HN 0.403 nan 8.270 nan 0.000 0.429 87 F N 0.509 120.274 119.950 -0.310 0.000 2.146 87 F HA -0.128 4.399 4.527 0.000 0.000 0.298 87 F C 1.599 177.429 175.800 0.049 0.000 1.096 87 F CA 1.267 59.262 58.000 -0.008 0.000 1.275 87 F CB -0.127 38.912 39.000 0.064 0.000 1.008 87 F HN 0.048 nan 8.300 nan 0.000 0.480 88 I N 0.332 120.820 120.570 -0.137 0.000 2.202 88 I HA -0.273 3.897 4.170 0.000 0.000 0.242 88 I C 2.058 178.049 176.117 -0.210 0.000 1.091 88 I CA 1.446 62.617 61.300 -0.214 0.000 1.368 88 I CB -0.644 37.328 38.000 -0.046 0.000 1.058 88 I HN 0.076 nan 8.210 nan 0.000 0.410 89 D N 0.194 120.481 120.400 -0.188 0.000 2.117 89 D HA -0.199 4.441 4.640 0.000 0.000 0.197 89 D C 1.992 178.269 176.300 -0.038 0.000 0.987 89 D CA 1.207 55.121 54.000 -0.144 0.000 0.829 89 D CB -0.246 40.436 40.800 -0.197 0.000 0.961 89 D HN 0.373 nan 8.370 nan 0.000 0.460 90 W N 1.820 123.024 121.300 -0.161 0.000 2.358 90 W HA 0.015 4.676 4.660 0.000 0.000 0.303 90 W C 1.503 177.895 176.519 -0.212 0.000 1.208 90 W CA 0.106 57.340 57.345 -0.185 0.000 1.274 90 W CB -1.238 28.126 29.460 -0.159 0.000 1.138 90 W HN -0.200 nan 8.180 nan 0.000 0.515 94 G N 2.263 111.058 108.800 -0.009 0.000 2.631 94 G HA2 -0.206 3.754 3.960 0.000 0.000 0.504 94 G HA3 -0.206 3.754 3.960 0.000 0.000 0.504 94 G C -0.208 174.672 174.900 -0.033 0.000 1.306 94 G CA -0.185 44.908 45.100 -0.012 0.000 0.897 94 G HN 0.150 nan 8.290 nan 0.000 0.520 95 D N -0.526 119.860 120.400 -0.024 0.000 2.407 95 D HA -0.069 4.571 4.640 0.000 0.000 0.234 95 D C 1.982 178.256 176.300 -0.044 0.000 1.029 95 D CA 1.356 55.340 54.000 -0.028 0.000 0.937 95 D CB -0.319 40.474 40.800 -0.013 0.000 0.882 95 D HN 0.989 nan 8.370 nan 0.000 0.531 96 S N -0.261 115.399 115.700 -0.066 0.000 2.562 96 S HA -0.058 4.412 4.470 0.000 0.000 0.221 96 S C 1.548 176.047 174.600 -0.169 0.000 0.975 96 S CA 0.631 58.785 58.200 -0.076 0.000 0.918 96 S CB -0.378 62.783 63.200 -0.064 0.000 0.772 96 S HN 0.331 nan 8.310 nan 0.000 0.531 97 T N -1.780 112.612 114.554 -0.271 0.000 3.132 97 T HA 0.361 4.711 4.350 0.000 0.000 0.274 97 T C 1.115 175.679 174.700 -0.226 0.000 1.011 97 T CA -0.201 61.523 62.100 -0.627 0.000 0.899 97 T CB -0.295 68.086 68.868 -0.813 0.000 1.089 97 T HN 0.188 nan 8.240 nan 0.000 0.543 98 I N 1.868 122.397 120.570 -0.067 0.000 2.194 98 I HA -0.100 4.070 4.170 0.000 0.000 0.246 98 I C 1.875 178.007 176.117 0.026 0.000 1.093 98 I CA 1.509 62.806 61.300 -0.005 0.000 1.355 98 I CB -0.231 37.770 38.000 0.002 0.000 1.046 98 I HN 0.358 nan 8.210 nan 0.000 0.413 99 L N -0.765 120.491 121.223 0.054 0.000 2.093 99 L HA -0.195 4.145 4.340 0.000 0.000 0.208 99 L C 2.544 179.376 176.870 -0.063 0.000 1.085 99 L CA 1.092 55.926 54.840 -0.010 0.000 0.755 99 L CB -1.175 40.840 42.059 -0.075 0.000 0.904 99 L HN 0.326 nan 8.230 nan 0.000 0.435 100 H N -0.089 118.774 119.070 -0.346 0.000 2.293 100 H HA -0.090 4.466 4.556 0.000 0.000 0.300 100 H C 2.402 177.540 175.328 -0.316 0.000 1.082 100 H CA 1.298 56.991 56.048 -0.592 0.000 1.308 100 H CB -0.319 28.561 29.762 -1.469 0.000 1.375 100 H HN 0.125 nan 8.280 nan 0.000 0.495 101 R N -0.111 120.383 120.500 -0.011 0.000 2.091 101 R HA -0.108 4.232 4.340 0.000 0.000 0.238 101 R C 2.216 178.652 176.300 0.227 0.000 1.136 101 R CA 1.227 57.494 56.100 0.278 0.000 0.959 101 R CB -0.471 29.993 30.300 0.273 0.000 0.856 101 R HN 0.186 nan 8.270 nan 0.000 0.437 102 L N 1.545 122.839 121.223 0.117 0.000 2.046 102 L HA -0.188 4.152 4.340 0.000 0.000 0.208 102 L C 2.159 179.074 176.870 0.074 0.000 1.077 102 L CA 1.902 56.794 54.840 0.086 0.000 0.747 102 L CB -0.451 41.634 42.059 0.043 0.000 0.896 102 L HN -0.095 nan 8.230 nan 0.000 0.432 103 K N 0.125 120.557 120.400 0.054 0.000 2.026 103 K HA -0.093 4.227 4.320 0.000 0.000 0.208 103 K C 1.185 177.845 176.600 0.099 0.000 1.048 103 K CA 1.183 57.499 56.287 0.049 0.000 0.929 103 K CB -0.762 31.742 32.500 0.006 0.000 0.713 103 K HN 0.385 nan 8.250 nan 0.000 0.439 107 Q N 1.245 121.067 119.800 0.036 0.000 2.079 107 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 107 Q C 1.937 177.950 176.000 0.021 0.000 0.974 107 Q CA 1.619 57.441 55.803 0.032 0.000 0.840 107 Q CB 0.026 28.793 28.738 0.048 0.000 0.898 107 Q HN 0.131 nan 8.270 nan 0.000 0.430 108 Q N 1.419 121.228 119.800 0.016 0.000 2.084 108 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 108 Q C 1.747 177.745 176.000 -0.004 0.000 0.978 108 Q CA 1.850 57.651 55.803 -0.002 0.000 0.844 108 Q CB -0.098 28.624 28.738 -0.028 0.000 0.898 108 Q HN 0.438 nan 8.270 nan 0.000 0.426 109 E N -0.775 119.423 120.200 -0.003 0.000 2.058 109 E HA -0.250 4.100 4.350 0.000 0.000 0.194 109 E C 1.777 178.378 176.600 0.001 0.000 0.997 109 E CA 1.300 57.699 56.400 -0.002 0.000 0.801 109 E CB -0.325 29.376 29.700 0.001 0.000 0.746 109 E HN 0.416 nan 8.360 nan 0.000 0.450 110 A N 1.429 124.252 122.820 0.006 0.000 1.883 110 A HA -0.245 4.075 4.320 0.000 0.000 0.217 110 A C 2.023 179.611 177.584 0.006 0.000 1.186 110 A CA 1.828 53.869 52.037 0.007 0.000 0.624 110 A CB -0.758 18.248 19.000 0.010 0.000 0.822 110 A HN 0.330 nan 8.150 nan 0.000 0.444 111 N N 0.048 118.752 118.700 0.007 0.000 2.120 111 N HA -0.118 4.622 4.740 0.000 0.000 0.188 111 N C 1.713 177.225 175.510 0.004 0.000 1.024 111 N CA 1.655 54.708 53.050 0.006 0.000 0.852 111 N CB -0.506 37.985 38.487 0.007 0.000 1.003 111 N HN 0.285 nan 8.380 nan 0.000 0.424 112 V N 1.442 121.356 119.914 0.000 0.000 2.427 112 V HA -0.133 3.987 4.120 0.000 0.000 0.248 112 V C 2.318 178.412 176.094 0.000 0.000 1.051 112 V CA 0.871 63.171 62.300 -0.001 0.000 1.048 112 V CB -0.344 31.475 31.823 -0.005 0.000 0.666 112 V HN 0.189 nan 8.190 nan 0.000 0.456 113 L N -0.053 121.171 121.223 0.001 0.000 2.046 113 L HA -0.186 4.154 4.340 0.000 0.000 0.208 113 L C 2.511 179.382 176.870 0.002 0.000 1.077 113 L CA 1.995 56.836 54.840 0.001 0.000 0.747 113 L CB -1.486 40.574 42.059 0.002 0.000 0.896 113 L HN 0.418 nan 8.230 nan 0.000 0.432 114 Q N -0.370 119.432 119.800 0.003 0.000 2.084 114 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 114 Q C 2.136 178.138 176.000 0.004 0.000 0.978 114 Q CA 1.448 57.253 55.803 0.004 0.000 0.844 114 Q CB -0.487 28.254 28.738 0.005 0.000 0.898 114 Q HN 0.343 nan 8.270 nan 0.000 0.426 115 L N -0.327 120.898 121.223 0.004 0.000 2.042 115 L HA -0.140 4.201 4.340 0.000 0.000 0.210 115 L C 1.812 178.684 176.870 0.004 0.000 1.076 115 L CA 1.643 56.486 54.840 0.005 0.000 0.749 115 L CB -0.661 41.401 42.059 0.005 0.000 0.893 115 L HN 0.308 nan 8.230 nan 0.000 0.432 116 I N -0.430 120.142 120.570 0.003 0.000 2.179 116 I HA -0.295 3.876 4.170 0.000 0.000 0.242 116 I C 2.668 178.786 176.117 0.002 0.000 1.088 116 I CA 1.690 62.991 61.300 0.002 0.000 1.357 116 I CB -0.761 37.240 38.000 0.001 0.000 1.051 116 I HN 0.485 nan 8.210 nan 0.000 0.409 117 Q N 0.361 120.162 119.800 0.001 0.000 2.084 117 Q HA -0.245 4.096 4.340 0.000 0.000 0.202 117 Q C 1.703 177.703 176.000 0.001 0.000 0.978 117 Q CA 1.862 57.665 55.803 0.001 0.000 0.844 117 Q CB -0.020 28.719 28.738 0.001 0.000 0.898 117 Q HN 0.435 nan 8.270 nan 0.000 0.426 118 D N -0.381 120.020 120.400 0.002 0.000 2.144 118 D HA -0.121 4.520 4.640 0.000 0.000 0.199 118 D C 1.770 178.071 176.300 0.001 0.000 0.984 118 D CA 1.730 55.731 54.000 0.002 0.000 0.834 118 D CB -0.275 40.527 40.800 0.003 0.000 0.955 118 D HN 0.300 nan 8.370 nan 0.000 0.465 119 T N 1.030 115.585 114.554 0.002 0.000 2.857 119 T HA -0.076 4.274 4.350 0.000 0.000 0.266 119 T C 1.678 176.378 174.700 0.001 0.000 1.048 119 T CA 0.697 62.798 62.100 0.002 0.000 1.139 119 T CB 0.067 68.938 68.868 0.004 0.000 0.874 119 T HN 0.130 nan 8.240 nan 0.000 0.455 120 E N 1.350 121.550 120.200 -0.000 0.000 2.110 120 E HA -0.130 4.220 4.350 0.000 0.000 0.193 120 E C 2.165 178.762 176.600 -0.004 0.000 0.988 120 E CA 1.013 57.412 56.400 -0.002 0.000 0.804 120 E CB -0.179 29.520 29.700 -0.002 0.000 0.745 120 E HN 0.473 nan 8.360 nan 0.000 0.458 121 K N 0.879 121.277 120.400 -0.003 0.000 2.097 121 K HA -0.115 4.205 4.320 0.000 0.000 0.206 121 K C 1.819 178.415 176.600 -0.007 0.000 1.049 121 K CA 1.259 57.543 56.287 -0.005 0.000 0.933 121 K CB 0.087 32.585 32.500 -0.004 0.000 0.717 121 K HN -0.052 nan 8.250 nan 0.000 0.442 122 N N 0.872 119.569 118.700 -0.005 0.000 2.188 122 N HA -0.150 4.590 4.740 0.000 0.000 0.184 122 N C 1.698 177.203 175.510 -0.008 0.000 1.018 122 N CA 0.954 54.000 53.050 -0.005 0.000 0.858 122 N CB -0.276 38.210 38.487 -0.002 0.000 0.989 122 N HN 0.167 nan 8.380 nan 0.000 0.426 123 L N 2.102 123.322 121.223 -0.006 0.000 2.079 123 L HA -0.127 4.213 4.340 0.000 0.000 0.210 123 L C 2.167 179.030 176.870 -0.012 0.000 1.081 123 L CA 1.764 56.600 54.840 -0.007 0.000 0.752 123 L CB -0.520 41.537 42.059 -0.004 0.000 0.896 123 L HN 0.051 nan 8.230 nan 0.000 0.433 124 K N -0.569 119.823 120.400 -0.013 0.000 2.097 124 K HA -0.204 4.116 4.320 0.000 0.000 0.206 124 K C 2.108 178.692 176.600 -0.027 0.000 1.049 124 K CA 1.526 57.803 56.287 -0.018 0.000 0.933 124 K CB -0.011 32.480 32.500 -0.015 0.000 0.717 124 K HN 0.350 nan 8.250 nan 0.000 0.442 125 K N 0.182 120.567 120.400 -0.026 0.000 2.057 125 K HA -0.117 4.203 4.320 0.000 0.000 0.206 125 K C 2.039 178.608 176.600 -0.050 0.000 1.050 125 K CA 1.367 57.633 56.287 -0.036 0.000 0.935 125 K CB -0.138 32.346 32.500 -0.027 0.000 0.715 125 K HN 0.048 nan 8.250 nan 0.000 0.439 126 I N 1.986 122.533 120.570 -0.037 0.000 2.226 126 I HA -0.277 3.893 4.170 0.000 0.000 0.245 126 I C 2.318 178.402 176.117 -0.054 0.000 1.100 126 I CA 1.547 62.824 61.300 -0.040 0.000 1.374 126 I CB -0.347 37.645 38.000 -0.014 0.000 1.057 126 I HN 0.165 nan 8.210 nan 0.000 0.413 127 Q N -0.575 119.200 119.800 -0.041 0.000 2.119 127 Q HA -0.275 4.065 4.340 0.000 0.000 0.201 127 Q C 2.248 178.210 176.000 -0.063 0.000 0.972 127 Q CA 1.378 57.157 55.803 -0.040 0.000 0.847 127 Q CB -0.253 28.470 28.738 -0.025 0.000 0.903 127 Q HN 0.421 nan 8.270 nan 0.000 0.433 128 Q N 1.495 121.252 119.800 -0.071 0.000 2.084 128 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 128 Q C 1.790 177.699 176.000 -0.152 0.000 0.978 128 Q CA 1.627 57.378 55.803 -0.086 0.000 0.844 128 Q CB -0.040 28.654 28.738 -0.073 0.000 0.898 128 Q HN 0.022 nan 8.270 nan 0.000 0.426 129 K N 0.016 120.292 120.400 -0.208 0.000 2.097 129 K HA -0.034 4.286 4.320 0.000 0.000 0.206 129 K C 1.798 178.090 176.600 -0.513 0.000 1.049 129 K CA 1.350 57.383 56.287 -0.424 0.000 0.933 129 K CB -0.416 31.843 32.500 -0.403 0.000 0.717 129 K HN 0.372 nan 8.250 nan 0.000 0.442 130 I N 0.200 120.633 120.570 -0.229 0.000 2.179 130 I HA -0.269 3.902 4.170 0.000 0.000 0.242 130 I C 2.243 178.332 176.117 -0.047 0.000 1.088 130 I CA 1.220 62.473 61.300 -0.079 0.000 1.357 130 I CB -0.439 37.554 38.000 -0.012 0.000 1.051 130 I HN 0.235 nan 8.210 nan 0.000 0.409 131 A N 0.816 123.598 122.820 -0.064 0.000 1.883 131 A HA -0.299 4.021 4.320 0.000 0.000 0.217 131 A C 2.383 179.949 177.584 -0.029 0.000 1.186 131 A CA 2.208 54.225 52.037 -0.033 0.000 0.624 131 A CB -0.628 18.350 19.000 -0.038 0.000 0.822 131 A HN 0.389 nan 8.150 nan 0.000 0.444 132 K N -1.622 118.725 120.400 -0.089 0.000 2.009 132 K HA -0.213 4.107 4.320 0.000 0.000 0.210 132 K C 1.829 178.461 176.600 0.055 0.000 1.049 132 K CA 1.898 58.145 56.287 -0.066 0.000 0.929 132 K CB -0.425 31.976 32.500 -0.166 0.000 0.714 132 K HN 0.442 nan 8.250 nan 0.000 0.440 133 Y N 1.577 121.877 120.300 0.000 0.000 2.315 133 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 133 Y C 1.048 176.948 175.900 0.000 0.000 1.154 133 Y CA 0.971 59.071 58.100 0.000 0.000 1.229 133 Y CB -0.329 38.132 38.460 0.000 0.000 0.980 133 Y HN 0.241 nan 8.280 nan 0.000 0.540 134 E N 0.532 120.824 120.200 0.153 0.000 2.322 134 E HA -0.059 4.291 4.350 0.000 0.000 0.195 134 E C 0.651 177.288 176.600 0.062 0.000 1.198 134 E CA -0.150 56.302 56.400 0.087 0.000 1.132 134 E CB -0.152 29.583 29.700 0.058 0.000 1.213 134 E HN 0.451 nan 8.360 nan 0.000 0.450 135 D N 1.990 122.436 120.400 0.076 0.000 2.173 135 D HA -0.166 4.474 4.640 0.000 0.000 0.205 135 D C 0.555 176.876 176.300 0.035 0.000 1.002 135 D CA 1.091 55.123 54.000 0.052 0.000 0.881 135 D CB -0.158 40.678 40.800 0.060 0.000 1.062 135 D HN 0.231 nan 8.370 nan 0.000 0.459 136 E N 0.000 120.219 120.200 0.032 0.000 2.725 136 E HA 0.000 4.350 4.350 0.000 0.000 0.291 136 E CA 0.000 56.412 56.400 0.020 0.000 0.976 136 E CB 0.000 29.711 29.700 0.018 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440