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 3k06_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGNTP DATA SEQUENCE PPQTDFGKIF TILYIFIGIG LVFGFIHKLA VNVQLPSILS NLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.619 177.584 0.058 0.000 1.274 19 A CA 0.000 52.063 52.037 0.044 0.000 0.836 19 A CB 0.000 19.021 19.000 0.036 0.000 0.831 20 K N 0.756 121.188 120.400 0.053 0.000 2.186 20 K HA -0.081 4.246 4.320 0.012 0.000 0.202 20 K C 1.436 178.096 176.600 0.100 0.000 1.052 20 K CA 1.447 57.773 56.287 0.065 0.000 0.965 20 K CB 0.018 32.538 32.500 0.034 0.000 0.746 20 K HN 0.668 nan 8.250 nan 0.000 0.457 21 D N 0.553 121.004 120.400 0.085 0.000 2.149 21 D HA -0.194 4.454 4.640 0.012 0.000 0.201 21 D C 1.677 178.081 176.300 0.173 0.000 0.972 21 D CA 1.108 55.181 54.000 0.121 0.000 0.835 21 D CB -0.153 40.688 40.800 0.069 0.000 0.966 21 D HN 0.038 nan 8.370 nan 0.000 0.476 22 K N 0.610 121.082 120.400 0.120 0.000 2.155 22 K HA -0.143 4.184 4.320 0.012 0.000 0.203 22 K C 2.168 178.839 176.600 0.119 0.000 1.052 22 K CA 0.964 57.315 56.287 0.107 0.000 0.948 22 K CB 0.053 32.596 32.500 0.072 0.000 0.728 22 K HN 0.181 nan 8.250 nan 0.000 0.448 23 E N -0.085 120.193 120.200 0.130 0.000 2.051 23 E HA -0.235 4.122 4.350 0.012 0.000 0.192 23 E C 1.833 178.541 176.600 0.179 0.000 0.991 23 E CA 1.281 57.760 56.400 0.133 0.000 0.799 23 E CB -0.237 29.540 29.700 0.128 0.000 0.748 23 E HN 0.381 nan 8.360 nan 0.000 0.449 24 F N 1.511 121.518 119.950 0.095 0.000 2.134 24 F HA -0.195 4.339 4.527 0.012 0.000 0.299 24 F C 2.333 178.263 175.800 0.216 0.000 1.097 24 F CA 1.778 59.862 58.000 0.140 0.000 1.264 24 F CB -0.056 38.985 39.000 0.068 0.000 1.001 24 F HN 0.048 nan 8.300 nan 0.000 0.479 25 Q N -0.196 119.664 119.800 0.101 0.000 2.084 25 Q HA -0.174 4.173 4.340 0.012 0.000 0.202 25 Q C 2.319 178.340 176.000 0.035 0.000 0.978 25 Q CA 1.908 57.735 55.803 0.040 0.000 0.844 25 Q CB -0.448 28.360 28.738 0.116 0.000 0.898 25 Q HN 0.373 nan 8.270 nan 0.000 0.426 26 V N 1.117 121.055 119.914 0.040 0.000 2.358 26 V HA -0.243 3.884 4.120 0.012 0.000 0.246 26 V C 2.167 178.252 176.094 -0.016 0.000 1.047 26 V CA 1.470 63.781 62.300 0.020 0.000 1.035 26 V CB -0.459 31.384 31.823 0.033 0.000 0.658 26 V HN 0.341 nan 8.190 nan 0.000 0.452 27 L N -1.234 119.995 121.223 0.010 0.000 2.093 27 L HA -0.169 4.178 4.340 0.012 0.000 0.208 27 L C 2.366 179.152 176.870 -0.140 0.000 1.085 27 L CA 1.678 56.533 54.840 0.025 0.000 0.755 27 L CB -0.589 41.587 42.059 0.194 0.000 0.904 27 L HN 0.381 nan 8.230 nan 0.000 0.435 28 F N 0.350 120.076 119.950 -0.373 0.000 2.102 28 F HA -0.195 4.339 4.527 0.012 0.000 0.298 28 F C 2.263 177.795 175.800 -0.447 0.000 1.105 28 F CA 1.574 59.182 58.000 -0.653 0.000 1.239 28 F CB -0.410 38.272 39.000 -0.531 0.000 0.991 28 F HN -0.264 nan 8.300 nan 0.000 0.474 29 V N 1.012 120.748 119.914 -0.298 0.000 2.287 29 V HA -0.335 3.793 4.120 0.012 0.000 0.248 29 V C 2.575 178.478 176.094 -0.318 0.000 1.053 29 V CA 2.196 64.314 62.300 -0.303 0.000 1.027 29 V CB -0.868 30.901 31.823 -0.090 0.000 0.646 29 V HN 0.406 nan 8.190 nan 0.000 0.447 30 L N -0.432 120.651 121.223 -0.235 0.000 2.042 30 L HA -0.200 4.147 4.340 0.012 0.000 0.210 30 L C 2.623 179.338 176.870 -0.257 0.000 1.076 30 L CA 2.047 56.774 54.840 -0.188 0.000 0.749 30 L CB -0.904 41.084 42.059 -0.117 0.000 0.893 30 L HN 0.371 nan 8.230 nan 0.000 0.432 31 T N -0.114 114.197 114.554 -0.403 0.000 2.777 31 T HA -0.108 4.249 4.350 0.012 0.000 0.266 31 T C 1.948 176.381 174.700 -0.444 0.000 1.040 31 T CA 0.996 62.820 62.100 -0.461 0.000 1.141 31 T CB -0.028 68.384 68.868 -0.760 0.000 0.868 31 T HN 0.071 nan 8.240 nan 0.000 0.444 32 I N 1.330 121.538 120.570 -0.604 0.000 2.179 32 I HA -0.084 4.094 4.170 0.012 0.000 0.242 32 I C 2.366 178.328 176.117 -0.260 0.000 1.088 32 I CA 1.283 62.289 61.300 -0.490 0.000 1.357 32 I CB -1.350 36.254 38.000 -0.660 0.000 1.051 32 I HN 0.277 nan 8.210 nan 0.000 0.409 33 L N 0.039 121.127 121.223 -0.225 0.000 2.083 33 L HA -0.212 4.135 4.340 0.012 0.000 0.209 33 L C 2.522 179.363 176.870 -0.048 0.000 1.083 33 L CA 1.479 56.251 54.840 -0.113 0.000 0.752 33 L CB -1.028 40.973 42.059 -0.095 0.000 0.899 33 L HN 0.244 nan 8.230 nan 0.000 0.433 34 T N 0.225 114.742 114.554 -0.061 0.000 2.777 34 T HA -0.110 4.247 4.350 0.012 0.000 0.266 34 T C 1.985 176.775 174.700 0.150 0.000 1.040 34 T CA 1.067 63.191 62.100 0.040 0.000 1.141 34 T CB -0.146 68.691 68.868 -0.051 0.000 0.868 34 T HN 0.203 nan 8.240 nan 0.000 0.444 35 L N 0.184 121.433 121.223 0.043 0.000 2.141 35 L HA 0.029 4.377 4.340 0.012 0.000 0.209 35 L C 2.374 179.306 176.870 0.103 0.000 1.094 35 L CA 0.987 55.886 54.840 0.100 0.000 0.763 35 L CB -0.526 41.524 42.059 -0.016 0.000 0.908 35 L HN 0.277 nan 8.230 nan 0.000 0.437 36 I N -0.828 119.763 120.570 0.036 0.000 2.252 36 I HA -0.255 3.923 4.170 0.012 0.000 0.245 36 I C 2.617 178.763 176.117 0.048 0.000 1.102 36 I CA 1.042 62.358 61.300 0.027 0.000 1.385 36 I CB -0.232 37.763 38.000 -0.009 0.000 1.064 36 I HN 0.151 nan 8.210 nan 0.000 0.414 37 S N 0.825 116.566 115.700 0.069 0.000 2.370 37 S HA -0.156 4.321 4.470 0.012 0.000 0.226 37 S C 2.106 176.717 174.600 0.018 0.000 1.033 37 S CA 1.506 59.746 58.200 0.067 0.000 1.011 37 S CB -0.759 62.518 63.200 0.128 0.000 0.852 37 S HN 0.656 nan 8.310 nan 0.000 0.457 38 G N 1.166 110.008 108.800 0.070 0.000 2.402 38 G HA2 -0.177 3.791 3.960 0.012 0.000 0.216 38 G HA3 -0.177 3.791 3.960 0.012 0.000 0.216 38 G C 1.467 176.421 174.900 0.090 0.000 1.162 38 G CA 1.439 46.508 45.100 -0.052 0.000 0.777 38 G HN 0.488 nan 8.290 nan 0.000 0.539 39 T N 1.490 116.130 114.554 0.142 0.000 2.720 39 T HA -0.095 4.262 4.350 0.012 0.000 0.268 39 T C 2.366 177.085 174.700 0.031 0.000 1.037 39 T CA 1.131 63.307 62.100 0.127 0.000 1.144 39 T CB -0.173 68.749 68.868 0.090 0.000 0.864 39 T HN 0.254 nan 8.240 nan 0.000 0.444 40 I N -0.029 120.530 120.570 -0.020 0.000 2.252 40 I HA -0.104 4.073 4.170 0.012 0.000 0.245 40 I C 2.126 178.136 176.117 -0.179 0.000 1.102 40 I CA 1.262 62.518 61.300 -0.073 0.000 1.385 40 I CB -0.358 37.610 38.000 -0.053 0.000 1.064 40 I HN 0.154 nan 8.210 nan 0.000 0.414 41 F N 1.110 120.791 119.950 -0.449 0.000 2.084 41 F HA -0.249 4.283 4.527 0.010 0.000 0.296 41 F C 2.322 177.712 175.800 -0.682 0.000 1.111 41 F CA 1.666 59.200 58.000 -0.777 0.000 1.224 41 F CB -0.514 37.557 39.000 -1.549 0.000 0.991 41 F HN -0.048 nan 8.300 nan 0.000 0.471 42 Y N 0.085 120.227 120.300 -0.264 0.000 2.314 42 Y HA -0.173 4.388 4.550 0.017 0.000 0.293 42 Y C 2.876 178.618 175.900 -0.262 0.000 1.129 42 Y CA 0.950 58.890 58.100 -0.268 0.000 1.201 42 Y CB -0.705 37.709 38.460 -0.077 0.000 0.999 42 Y HN 0.174 nan 8.280 nan 0.000 0.541 43 S N -0.986 114.678 115.700 -0.060 0.000 2.423 43 S HA -0.167 4.310 4.470 0.012 0.000 0.231 43 S C 1.829 176.347 174.600 -0.135 0.000 1.014 43 S CA 1.459 59.618 58.200 -0.068 0.000 0.965 43 S CB -0.910 62.267 63.200 -0.038 0.000 0.785 43 S HN 0.562 nan 8.310 nan 0.000 0.495 44 T N -0.875 113.538 114.554 -0.234 0.000 3.045 44 T HA 0.231 4.588 4.350 0.012 0.000 0.239 44 T C 1.776 176.294 174.700 -0.304 0.000 1.008 44 T CA 0.658 62.614 62.100 -0.240 0.000 1.143 44 T CB -0.770 67.955 68.868 -0.239 0.000 0.894 44 T HN 0.180 nan 8.240 nan 0.000 0.451 45 V N 1.938 121.526 119.914 -0.543 0.000 2.548 45 V HA 0.026 4.153 4.120 0.012 0.000 0.249 45 V C 2.378 178.279 176.094 -0.322 0.000 1.055 45 V CA 1.496 63.462 62.300 -0.556 0.000 1.065 45 V CB -0.496 30.576 31.823 -1.252 0.000 0.681 45 V HN 0.479 nan 8.190 nan 0.000 0.462 46 E N -0.215 119.821 120.200 -0.274 0.000 2.498 46 E HA 0.213 4.570 4.350 0.012 0.000 0.203 46 E C 1.478 178.010 176.600 -0.114 0.000 1.013 46 E CA 0.619 56.934 56.400 -0.142 0.000 0.927 46 E CB 0.521 30.163 29.700 -0.097 0.000 1.012 46 E HN 0.567 nan 8.360 nan 0.000 0.482 47 G N 2.213 110.939 108.800 -0.122 0.000 2.338 47 G HA2 -0.279 3.688 3.960 0.012 0.000 0.296 47 G HA3 -0.279 3.688 3.960 0.012 0.000 0.296 47 G C 0.057 174.917 174.900 -0.068 0.000 1.040 47 G CA 0.468 45.515 45.100 -0.088 0.000 1.004 47 G HN 0.160 nan 8.290 nan 0.000 0.509 48 L N -0.837 120.349 121.223 -0.062 0.000 2.330 48 L HA 0.597 4.944 4.340 0.012 0.000 0.271 48 L C 1.279 178.137 176.870 -0.019 0.000 1.013 48 L CA -1.299 53.518 54.840 -0.038 0.000 0.816 48 L CB 1.273 43.313 42.059 -0.032 0.000 1.287 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 R N 1.554 122.049 120.500 -0.009 0.000 2.643 49 R HA 0.078 4.425 4.340 0.012 0.000 0.270 49 R C -1.599 174.714 176.300 0.021 0.000 1.061 49 R CA -1.383 54.717 56.100 -0.000 0.000 1.107 49 R CB 0.352 30.651 30.300 -0.000 0.000 0.999 49 R HN 0.338 nan 8.270 nan 0.000 0.460 50 P HA -0.248 nan 4.420 nan 0.000 0.217 50 P C 1.204 178.545 177.300 0.067 0.000 1.158 50 P CA 1.152 64.275 63.100 0.039 0.000 0.887 50 P CB 0.036 31.751 31.700 0.025 0.000 0.792 51 I N -0.327 120.279 120.570 0.060 0.000 2.264 51 I HA -0.225 3.952 4.170 0.012 0.000 0.248 51 I C 1.289 177.481 176.117 0.125 0.000 1.111 51 I CA 1.934 63.284 61.300 0.082 0.000 1.382 51 I CB -0.890 37.142 38.000 0.054 0.000 1.060 51 I HN -0.165 nan 8.210 nan 0.000 0.418 52 D N 0.574 121.031 120.400 0.095 0.000 2.183 52 D HA -0.014 4.633 4.640 0.012 0.000 0.203 52 D C 2.250 178.666 176.300 0.194 0.000 0.969 52 D CA 1.344 55.417 54.000 0.122 0.000 0.842 52 D CB -0.241 40.586 40.800 0.045 0.000 0.957 52 D HN 0.475 nan 8.370 nan 0.000 0.484 53 A N 0.581 123.495 122.820 0.157 0.000 1.898 53 A HA -0.095 4.232 4.320 0.012 0.000 0.216 53 A C 2.090 179.842 177.584 0.280 0.000 1.181 53 A CA 0.839 53.006 52.037 0.216 0.000 0.620 53 A CB -0.588 18.520 19.000 0.178 0.000 0.819 53 A HN 0.247 nan 8.150 nan 0.000 0.442 54 L N -1.622 119.729 121.223 0.213 0.000 2.027 54 L HA -0.107 4.241 4.340 0.012 0.000 0.206 54 L C 2.282 179.259 176.870 0.179 0.000 1.074 54 L CA 2.346 57.297 54.840 0.184 0.000 0.745 54 L CB -1.004 41.134 42.059 0.131 0.000 0.898 54 L HN 0.500 nan 8.230 nan 0.000 0.433 55 Y N -0.742 119.618 120.300 0.100 0.000 2.128 55 Y HA -0.340 4.216 4.550 0.011 0.000 0.284 55 Y C 2.373 178.318 175.900 0.075 0.000 1.154 55 Y CA 2.218 60.363 58.100 0.074 0.000 1.149 55 Y CB -0.615 37.885 38.460 0.067 0.000 0.976 55 Y HN 0.318 nan 8.280 nan 0.000 0.505 56 F N 0.239 120.255 119.950 0.110 0.000 2.134 56 F HA -0.212 4.318 4.527 0.005 0.000 0.299 56 F C 2.445 178.199 175.800 -0.077 0.000 1.097 56 F CA 2.015 59.993 58.000 -0.036 0.000 1.264 56 F CB -0.762 38.130 39.000 -0.180 0.000 1.001 56 F HN -0.012 nan 8.300 nan 0.000 0.479 57 S N -0.085 115.683 115.700 0.114 0.000 2.359 57 S HA -0.185 4.292 4.470 0.012 0.000 0.224 57 S C 2.197 176.791 174.600 -0.011 0.000 1.035 57 S CA 1.446 59.788 58.200 0.238 0.000 1.018 57 S CB -0.722 62.742 63.200 0.439 0.000 0.876 57 S HN 0.262 nan 8.310 nan 0.000 0.448 58 V N 2.100 121.949 119.914 -0.108 0.000 2.261 58 V HA -0.149 3.978 4.120 0.012 0.000 0.246 58 V C 2.497 178.411 176.094 -0.300 0.000 1.047 58 V CA 1.838 64.019 62.300 -0.199 0.000 1.015 58 V CB -0.899 30.800 31.823 -0.205 0.000 0.642 58 V HN 0.584 nan 8.190 nan 0.000 0.446 59 V N -2.680 116.965 119.914 -0.447 0.000 2.970 59 V HA -0.136 3.991 4.120 0.012 0.000 0.260 59 V C 2.037 177.927 176.094 -0.339 0.000 1.100 59 V CA 2.189 64.245 62.300 -0.406 0.000 1.122 59 V CB -1.050 30.478 31.823 -0.491 0.000 0.721 59 V HN 0.535 nan 8.190 nan 0.000 0.483 60 T N 1.169 115.462 114.554 -0.434 0.000 2.809 60 T HA 0.163 4.520 4.350 0.012 0.000 0.260 60 T C 1.844 176.403 174.700 -0.233 0.000 1.039 60 T CA 1.678 63.540 62.100 -0.396 0.000 1.141 60 T CB -0.276 68.243 68.868 -0.582 0.000 0.869 60 T HN 0.402 nan 8.240 nan 0.000 0.437 61 L N 1.622 122.707 121.223 -0.231 0.000 2.275 61 L HA -0.031 4.317 4.340 0.012 0.000 0.215 61 L C 2.664 179.438 176.870 -0.160 0.000 1.119 61 L CA 1.282 55.986 54.840 -0.226 0.000 0.790 61 L CB -0.894 40.978 42.059 -0.311 0.000 0.919 61 L HN 0.448 nan 8.230 nan 0.000 0.443 62 T N -5.005 109.439 114.554 -0.183 0.000 3.107 62 T HA -0.018 4.339 4.350 0.012 0.000 0.249 62 T C 1.170 175.933 174.700 0.104 0.000 1.096 62 T CA 0.675 62.672 62.100 -0.172 0.000 1.012 62 T CB -0.235 68.504 68.868 -0.215 0.000 0.977 62 T HN 0.452 nan 8.240 nan 0.000 0.527 63 T N -1.399 113.172 114.554 0.028 0.000 5.334 63 T HA -0.254 4.103 4.350 0.012 0.000 0.288 63 T C 1.041 175.734 174.700 -0.012 0.000 1.733 63 T CA 0.719 62.827 62.100 0.013 0.000 2.925 63 T CB -2.774 66.127 68.868 0.056 0.000 1.649 63 T HN 0.361 nan 8.240 nan 0.000 1.007 64 V N 1.265 121.154 119.914 -0.042 0.000 2.307 64 V HA 0.267 4.394 4.120 0.012 0.000 0.245 64 V C 2.702 178.771 176.094 -0.041 0.000 1.045 64 V CA 1.867 64.146 62.300 -0.036 0.000 1.024 64 V CB -1.404 30.384 31.823 -0.058 0.000 0.651 64 V HN 1.890 nan 8.190 nan 0.000 0.449 65 G N 2.568 111.315 108.800 -0.088 0.000 2.366 65 G HA2 -0.288 3.679 3.960 0.012 0.000 0.299 65 G HA3 -0.288 3.679 3.960 0.012 0.000 0.299 65 G C 0.080 174.984 174.900 0.007 0.000 1.020 65 G CA 0.569 45.629 45.100 -0.068 0.000 1.026 65 G HN 0.815 nan 8.290 nan 0.000 0.512 66 N N 0.087 118.812 118.700 0.041 0.000 2.802 66 N HA 0.365 5.113 4.740 0.012 0.000 0.288 66 N C 0.333 175.931 175.510 0.146 0.000 1.268 66 N CA 0.341 53.446 53.050 0.092 0.000 1.035 66 N CB 0.215 38.766 38.487 0.107 0.000 1.353 66 N HN 0.782 nan 8.380 nan 0.000 0.522 67 T N -4.008 110.634 114.554 0.147 0.000 2.816 67 T HA 0.620 4.977 4.350 0.012 0.000 0.299 67 T C -2.969 171.834 174.700 0.171 0.000 1.230 67 T CA -1.334 60.881 62.100 0.191 0.000 1.007 67 T CB 0.913 69.979 68.868 0.330 0.000 1.289 67 T HN -0.113 nan 8.240 nan 0.000 0.508 68 P HA 0.424 nan 4.420 nan 0.000 0.274 68 P C -2.348 175.041 177.300 0.148 0.000 1.246 68 P CA -1.088 62.075 63.100 0.105 0.000 0.795 68 P CB -0.105 31.627 31.700 0.055 0.000 1.006 69 P HA 0.290 nan 4.420 nan 0.000 0.276 69 P C -2.537 174.784 177.300 0.035 0.000 1.261 69 P CA -1.428 61.757 63.100 0.142 0.000 0.800 69 P CB -0.656 31.115 31.700 0.118 0.000 1.066 70 P HA 0.053 nan 4.420 nan 0.000 0.268 70 P C 0.791 178.096 177.300 0.008 0.000 1.208 70 P CA 0.021 63.087 63.100 -0.057 0.000 0.777 70 P CB 0.355 32.100 31.700 0.074 0.000 0.875 71 Q N 0.883 120.677 119.800 -0.009 0.000 2.259 71 Q HA 0.004 4.351 4.340 0.012 0.000 0.201 71 Q C 0.361 176.387 176.000 0.043 0.000 0.938 71 Q CA 1.061 56.872 55.803 0.013 0.000 0.872 71 Q CB -0.122 28.610 28.738 -0.011 0.000 0.971 71 Q HN 0.639 nan 8.270 nan 0.000 0.494 72 T N -0.906 113.684 114.554 0.060 0.000 2.913 72 T HA 0.203 4.560 4.350 0.012 0.000 0.287 72 T C 0.387 175.180 174.700 0.155 0.000 1.008 72 T CA -0.371 61.788 62.100 0.098 0.000 1.067 72 T CB 0.985 69.916 68.868 0.104 0.000 0.996 72 T HN -0.097 nan 8.240 nan 0.000 0.513 73 D N 0.185 120.683 120.400 0.162 0.000 2.144 73 D HA -0.012 4.636 4.640 0.012 0.000 0.199 73 D C 1.344 177.825 176.300 0.302 0.000 0.984 73 D CA 0.981 55.093 54.000 0.186 0.000 0.834 73 D CB -0.300 40.583 40.800 0.138 0.000 0.955 73 D HN 0.690 nan 8.370 nan 0.000 0.465 74 F N 0.757 120.787 119.950 0.132 0.000 2.134 74 F HA -0.116 4.418 4.527 0.012 0.000 0.299 74 F C 2.266 178.267 175.800 0.336 0.000 1.097 74 F CA 1.008 59.127 58.000 0.200 0.000 1.264 74 F CB 0.082 39.177 39.000 0.158 0.000 1.001 74 F HN 0.020 nan 8.300 nan 0.000 0.479 75 G N 0.394 109.401 108.800 0.344 0.000 2.418 75 G HA2 -0.264 3.703 3.960 0.012 0.000 0.217 75 G HA3 -0.264 3.703 3.960 0.012 0.000 0.217 75 G C 1.561 176.681 174.900 0.368 0.000 1.158 75 G CA 0.757 46.078 45.100 0.369 0.000 0.771 75 G HN 0.293 nan 8.290 nan 0.000 0.545 76 K N -0.151 120.419 120.400 0.283 0.000 2.057 76 K HA 0.034 4.361 4.320 0.012 0.000 0.206 76 K C 2.383 179.125 176.600 0.236 0.000 1.050 76 K CA 0.745 57.180 56.287 0.246 0.000 0.935 76 K CB -0.147 32.466 32.500 0.188 0.000 0.715 76 K HN 0.174 nan 8.250 nan 0.000 0.439 77 I N 0.651 121.371 120.570 0.250 0.000 2.179 77 I HA -0.249 3.928 4.170 0.012 0.000 0.242 77 I C 2.253 178.467 176.117 0.161 0.000 1.088 77 I CA 1.389 62.820 61.300 0.220 0.000 1.357 77 I CB -0.884 37.291 38.000 0.291 0.000 1.051 77 I HN 0.076 nan 8.210 nan 0.000 0.409 78 F N 2.045 121.957 119.950 -0.063 0.000 2.134 78 F HA -0.243 4.290 4.527 0.010 0.000 0.299 78 F C 2.606 178.331 175.800 -0.125 0.000 1.097 78 F CA 2.042 59.833 58.000 -0.350 0.000 1.264 78 F CB -0.469 37.812 39.000 -1.199 0.000 1.001 78 F HN -0.007 nan 8.300 nan 0.000 0.479 79 T N 1.608 116.302 114.554 0.234 0.000 2.720 79 T HA -0.215 4.142 4.350 0.012 0.000 0.268 79 T C 2.101 176.899 174.700 0.162 0.000 1.037 79 T CA 2.008 64.309 62.100 0.335 0.000 1.144 79 T CB -0.515 68.632 68.868 0.466 0.000 0.864 79 T HN 0.299 nan 8.240 nan 0.000 0.444 80 I N 0.638 121.290 120.570 0.136 0.000 2.163 80 I HA -0.162 4.015 4.170 0.012 0.000 0.243 80 I C 2.253 178.471 176.117 0.168 0.000 1.085 80 I CA 1.342 62.734 61.300 0.154 0.000 1.347 80 I CB -0.400 37.707 38.000 0.177 0.000 1.044 80 I HN 0.214 nan 8.210 nan 0.000 0.408 81 L N -0.860 120.387 121.223 0.040 0.000 2.072 81 L HA -0.228 4.119 4.340 0.012 0.000 0.205 81 L C 2.642 179.470 176.870 -0.070 0.000 1.079 81 L CA 1.410 56.244 54.840 -0.009 0.000 0.752 81 L CB -0.794 41.187 42.059 -0.129 0.000 0.906 81 L HN 0.231 nan 8.230 nan 0.000 0.436 82 Y N 0.812 120.856 120.300 -0.427 0.000 2.165 82 Y HA -0.296 4.260 4.550 0.010 0.000 0.286 82 Y C 2.524 178.317 175.900 -0.178 0.000 1.155 82 Y CA 1.477 59.319 58.100 -0.430 0.000 1.164 82 Y CB 0.064 38.202 38.460 -0.537 0.000 0.978 82 Y HN 0.020 nan 8.280 nan 0.000 0.513 83 I N -0.981 119.528 120.570 -0.101 0.000 2.142 83 I HA -0.345 3.832 4.170 0.012 0.000 0.240 83 I C 1.909 177.882 176.117 -0.241 0.000 1.078 83 I CA 1.412 62.578 61.300 -0.224 0.000 1.343 83 I CB -0.502 37.347 38.000 -0.251 0.000 1.046 83 I HN 0.150 nan 8.210 nan 0.000 0.405 84 F N 0.695 120.593 119.950 -0.087 0.000 2.171 84 F HA -0.207 4.328 4.527 0.013 0.000 0.300 84 F C 2.236 177.985 175.800 -0.085 0.000 1.090 84 F CA 1.235 59.192 58.000 -0.072 0.000 1.293 84 F CB -0.387 38.580 39.000 -0.055 0.000 1.013 84 F HN 0.125 nan 8.300 nan 0.000 0.486 85 I N -2.239 118.364 120.570 0.055 0.000 3.427 85 I HA 0.274 4.451 4.170 0.012 0.000 0.288 85 I C 1.873 177.939 176.117 -0.085 0.000 1.249 85 I CA 1.419 62.714 61.300 -0.007 0.000 1.421 85 I CB -1.413 36.574 38.000 -0.022 0.000 1.086 85 I HN 0.076 nan 8.210 nan 0.000 0.448 86 G N 1.409 110.095 108.800 -0.190 0.000 2.608 86 G HA2 0.136 4.103 3.960 0.012 0.000 0.210 86 G HA3 0.136 4.103 3.960 0.012 0.000 0.210 86 G C 1.671 176.462 174.900 -0.182 0.000 1.139 86 G CA 0.224 45.159 45.100 -0.275 0.000 0.812 86 G HN 0.342 nan 8.290 nan 0.000 0.529 87 I N 1.656 122.149 120.570 -0.127 0.000 2.208 87 I HA -0.151 4.026 4.170 0.012 0.000 0.245 87 I C 3.030 179.227 176.117 0.133 0.000 1.097 87 I CA 1.204 62.519 61.300 0.025 0.000 1.363 87 I CB -0.364 37.648 38.000 0.020 0.000 1.051 87 I HN 0.243 nan 8.210 nan 0.000 0.413 88 G N 1.111 109.948 108.800 0.062 0.000 2.446 88 G HA2 -0.289 3.678 3.960 0.012 0.000 0.217 88 G HA3 -0.289 3.678 3.960 0.012 0.000 0.217 88 G C 1.638 176.590 174.900 0.086 0.000 1.168 88 G CA 0.861 46.008 45.100 0.080 0.000 0.771 88 G HN 0.289 nan 8.290 nan 0.000 0.551 89 L N 0.718 121.959 121.223 0.030 0.000 2.027 89 L HA 0.038 4.385 4.340 0.012 0.000 0.206 89 L C 2.891 179.783 176.870 0.038 0.000 1.074 89 L CA 1.475 56.327 54.840 0.020 0.000 0.745 89 L CB -0.622 41.413 42.059 -0.040 0.000 0.898 89 L HN 0.074 nan 8.230 nan 0.000 0.433 90 V N -0.575 119.319 119.914 -0.032 0.000 2.343 90 V HA -0.279 3.848 4.120 0.012 0.000 0.247 90 V C 2.320 178.352 176.094 -0.103 0.000 1.051 90 V CA 2.061 64.302 62.300 -0.098 0.000 1.036 90 V CB -0.744 30.922 31.823 -0.262 0.000 0.654 90 V HN 0.372 nan 8.190 nan 0.000 0.451 91 F N 1.016 120.997 119.950 0.052 0.000 2.367 91 F HA 0.095 4.628 4.527 0.010 0.000 0.298 91 F C 2.290 178.148 175.800 0.096 0.000 1.094 91 F CA 1.120 59.155 58.000 0.058 0.000 1.409 91 F CB -0.937 38.069 39.000 0.009 0.000 1.064 91 F HN 0.185 nan 8.300 nan 0.000 0.528 92 G N -0.652 108.289 108.800 0.234 0.000 2.408 92 G HA2 -0.297 3.670 3.960 0.012 0.000 0.217 92 G HA3 -0.297 3.670 3.960 0.012 0.000 0.217 92 G C 1.659 176.698 174.900 0.231 0.000 1.150 92 G CA 0.574 45.797 45.100 0.205 0.000 0.776 92 G HN 0.406 nan 8.290 nan 0.000 0.542 93 F N 1.147 121.137 119.950 0.068 0.000 2.113 93 F HA 0.042 4.576 4.527 0.011 0.000 0.297 93 F C 2.427 178.293 175.800 0.111 0.000 1.103 93 F CA 1.141 59.176 58.000 0.058 0.000 1.248 93 F CB -0.050 38.933 39.000 -0.028 0.000 0.999 93 F HN 0.074 nan 8.300 nan 0.000 0.475 94 I N -0.071 120.439 120.570 -0.100 0.000 2.286 94 I HA -0.334 3.843 4.170 0.012 0.000 0.248 94 I C 2.426 178.493 176.117 -0.083 0.000 1.115 94 I CA 1.784 62.975 61.300 -0.181 0.000 1.392 94 I CB -0.711 37.251 38.000 -0.064 0.000 1.065 94 I HN 0.275 nan 8.210 nan 0.000 0.418 95 H N 1.573 120.632 119.070 -0.018 0.000 2.321 95 H HA -0.141 4.422 4.556 0.012 0.000 0.300 95 H C 2.117 177.431 175.328 -0.024 0.000 1.087 95 H CA 1.675 57.728 56.048 0.008 0.000 1.319 95 H CB 0.173 29.967 29.762 0.053 0.000 1.379 95 H HN -0.044 nan 8.280 nan 0.000 0.501 96 K N 0.213 120.578 120.400 -0.059 0.000 2.097 96 K HA -0.078 4.249 4.320 0.012 0.000 0.205 96 K C 2.292 178.824 176.600 -0.112 0.000 1.050 96 K CA 0.866 57.119 56.287 -0.056 0.000 0.938 96 K CB -0.730 31.870 32.500 0.166 0.000 0.718 96 K HN 0.315 nan 8.250 nan 0.000 0.442 97 L N 1.112 122.229 121.223 -0.178 0.000 2.046 97 L HA -0.106 4.242 4.340 0.012 0.000 0.208 97 L C 2.134 178.848 176.870 -0.260 0.000 1.077 97 L CA 2.014 56.712 54.840 -0.237 0.000 0.747 97 L CB -0.779 41.047 42.059 -0.388 0.000 0.896 97 L HN 0.130 nan 8.230 nan 0.000 0.432 98 A N -0.697 121.983 122.820 -0.233 0.000 1.855 98 A HA -0.128 4.199 4.320 0.012 0.000 0.215 98 A C 2.251 179.706 177.584 -0.215 0.000 1.191 98 A CA 2.492 54.413 52.037 -0.194 0.000 0.613 98 A CB -1.257 17.653 19.000 -0.149 0.000 0.829 98 A HN 0.517 nan 8.150 nan 0.000 0.442 99 V N -2.716 117.019 119.914 -0.297 0.000 2.649 99 V HA 0.000 4.127 4.120 0.012 0.000 0.248 99 V C 1.252 177.229 176.094 -0.194 0.000 1.054 99 V CA 1.865 64.014 62.300 -0.252 0.000 1.073 99 V CB -0.724 30.895 31.823 -0.340 0.000 0.699 99 V HN 0.453 nan 8.190 nan 0.000 0.463 100 N N -0.222 118.350 118.700 -0.214 0.000 2.236 100 N HA 0.258 5.005 4.740 0.012 0.000 0.196 100 N C 1.107 176.451 175.510 -0.276 0.000 1.114 100 N CA 0.874 53.807 53.050 -0.195 0.000 0.859 100 N CB 1.639 40.042 38.487 -0.139 0.000 0.982 100 N HN 0.515 nan 8.380 nan 0.000 0.493 101 V N 0.185 119.901 119.914 -0.329 0.000 3.161 101 V HA 0.050 4.177 4.120 0.012 0.000 0.221 101 V C 1.899 177.850 176.094 -0.238 0.000 1.296 101 V CA 0.297 62.376 62.300 -0.369 0.000 1.306 101 V CB -0.036 31.427 31.823 -0.601 0.000 1.171 101 V HN -0.038 nan 8.190 nan 0.000 0.513 102 Q N 0.064 119.739 119.800 -0.209 0.000 2.079 102 Q HA -0.188 4.159 4.340 0.012 0.000 0.200 102 Q C 2.213 178.145 176.000 -0.114 0.000 0.974 102 Q CA 1.861 57.580 55.803 -0.141 0.000 0.840 102 Q CB -0.223 28.443 28.738 -0.120 0.000 0.898 102 Q HN 0.459 nan 8.270 nan 0.000 0.430 103 L N 1.336 122.487 121.223 -0.120 0.000 1.989 103 L HA -0.101 4.246 4.340 0.012 0.000 0.211 103 L C -0.953 175.866 176.870 -0.085 0.000 1.071 103 L CA 2.041 56.826 54.840 -0.093 0.000 0.749 103 L CB -1.245 40.757 42.059 -0.095 0.000 0.890 103 L HN 0.036 nan 8.230 nan 0.000 0.431 104 P HA -0.137 nan 4.420 nan 0.000 0.218 104 P C 2.033 179.287 177.300 -0.077 0.000 1.149 104 P CA 1.663 64.713 63.100 -0.084 0.000 0.817 104 P CB -0.037 31.603 31.700 -0.099 0.000 0.785 105 S N -1.042 114.605 115.700 -0.088 0.000 2.355 105 S HA -0.119 4.358 4.470 0.012 0.000 0.222 105 S C 1.856 176.421 174.600 -0.057 0.000 1.031 105 S CA 0.984 59.139 58.200 -0.074 0.000 0.993 105 S CB -0.983 62.167 63.200 -0.084 0.000 0.859 105 S HN -0.051 nan 8.310 nan 0.000 0.453 106 I N 1.347 121.882 120.570 -0.057 0.000 2.179 106 I HA -0.190 3.987 4.170 0.012 0.000 0.242 106 I C 2.234 178.328 176.117 -0.038 0.000 1.088 106 I CA 1.139 62.412 61.300 -0.044 0.000 1.357 106 I CB -0.377 37.597 38.000 -0.043 0.000 1.051 106 I HN 0.318 nan 8.210 nan 0.000 0.409 107 L N 0.386 121.584 121.223 -0.042 0.000 2.046 107 L HA -0.222 4.126 4.340 0.012 0.000 0.208 107 L C 2.850 179.701 176.870 -0.032 0.000 1.077 107 L CA 1.813 56.632 54.840 -0.035 0.000 0.747 107 L CB -0.775 41.261 42.059 -0.037 0.000 0.896 107 L HN 0.386 nan 8.230 nan 0.000 0.432 108 S N -0.425 115.253 115.700 -0.037 0.000 2.382 108 S HA -0.149 4.328 4.470 0.012 0.000 0.228 108 S C 1.676 176.259 174.600 -0.028 0.000 1.027 108 S CA 1.228 59.409 58.200 -0.033 0.000 0.991 108 S CB -0.476 62.702 63.200 -0.037 0.000 0.823 108 S HN 0.425 nan 8.310 nan 0.000 0.469 109 N N 1.260 119.942 118.700 -0.029 0.000 2.515 109 N HA 0.203 4.950 4.740 0.012 0.000 0.185 109 N C 1.207 176.705 175.510 -0.021 0.000 1.109 109 N CA 0.499 53.535 53.050 -0.024 0.000 0.903 109 N CB -0.214 38.258 38.487 -0.025 0.000 0.969 109 N HN 0.473 nan 8.380 nan 0.000 0.450 110 L N 0.086 121.296 121.223 -0.021 0.000 2.585 110 L HA 0.180 4.527 4.340 0.012 0.000 0.226 110 L C 0.201 177.061 176.870 -0.016 0.000 1.113 110 L CA -0.006 54.823 54.840 -0.018 0.000 0.876 110 L CB 0.492 42.540 42.059 -0.019 0.000 1.072 110 L HN -0.189 nan 8.230 nan 0.000 0.468 111 V N 2.923 122.827 119.914 -0.017 0.000 2.529 111 V HA 0.088 4.215 4.120 0.012 0.000 0.292 111 V C -1.649 174.437 176.094 -0.013 0.000 1.028 111 V CA -1.079 61.212 62.300 -0.015 0.000 1.074 111 V CB 0.405 32.218 31.823 -0.016 0.000 0.958 111 V HN 0.109 nan 8.190 nan 0.000 0.481 112 P HA 0.431 nan 4.420 nan 0.000 0.280 112 P C -0.673 176.621 177.300 -0.009 0.000 1.244 112 P CA -0.393 62.701 63.100 -0.010 0.000 0.784 112 P CB 1.231 32.925 31.700 -0.009 0.000 0.913 113 R N 0.000 120.495 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.347 4.340 0.012 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 113 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535