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 3e83_1_B DATA FIRST_RESID 19 DATA SEQUENCE WKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGDGN DATA SEQUENCE FSPQTDFGKI FTILYIFIGI GLVFGFIHKL AVNVQLPSIL SNLVPR 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 W HA 0.000 nan 4.660 nan 0.000 0.303 19 W C 0.000 176.555 176.519 0.061 0.000 1.175 19 W CA 0.000 57.371 57.345 0.044 0.000 1.226 19 W CB 0.000 29.484 29.460 0.040 0.000 1.126 20 K N 0.833 121.266 120.400 0.054 0.000 2.160 20 K HA -0.166 4.152 4.320 -0.002 0.000 0.206 20 K C 1.503 178.168 176.600 0.108 0.000 1.047 20 K CA 2.009 58.339 56.287 0.070 0.000 0.930 20 K CB -0.223 32.297 32.500 0.033 0.000 0.720 20 K HN 0.523 nan 8.250 nan 0.000 0.450 21 D N 0.929 121.379 120.400 0.084 0.000 2.084 21 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 21 D C 1.708 178.106 176.300 0.163 0.000 0.990 21 D CA 1.354 55.421 54.000 0.111 0.000 0.826 21 D CB 0.243 41.080 40.800 0.063 0.000 0.971 21 D HN -0.082 nan 8.370 nan 0.000 0.453 22 K N 0.498 120.965 120.400 0.113 0.000 2.097 22 K HA -0.127 4.192 4.320 -0.002 0.000 0.205 22 K C 2.094 178.762 176.600 0.114 0.000 1.050 22 K CA 0.802 57.150 56.287 0.101 0.000 0.938 22 K CB -0.485 32.056 32.500 0.069 0.000 0.718 22 K HN 0.479 nan 8.250 nan 0.000 0.442 23 E N 0.260 120.535 120.200 0.124 0.000 2.085 23 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 23 E C 1.931 178.635 176.600 0.173 0.000 0.994 23 E CA 0.969 57.446 56.400 0.128 0.000 0.801 23 E CB -0.192 29.584 29.700 0.127 0.000 0.743 23 E HN 0.256 nan 8.360 nan 0.000 0.453 24 F N 1.431 121.436 119.950 0.092 0.000 2.146 24 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 24 F C 2.338 178.263 175.800 0.208 0.000 1.096 24 F CA 1.719 59.802 58.000 0.138 0.000 1.275 24 F CB -0.040 39.001 39.000 0.068 0.000 1.008 24 F HN 0.034 nan 8.300 nan 0.000 0.480 25 Q N -0.192 119.650 119.800 0.069 0.000 2.084 25 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 25 Q C 2.308 178.316 176.000 0.013 0.000 0.978 25 Q CA 1.921 57.730 55.803 0.012 0.000 0.844 25 Q CB -0.459 28.338 28.738 0.097 0.000 0.898 25 Q HN 0.364 nan 8.270 nan 0.000 0.426 26 V N 1.074 121.003 119.914 0.024 0.000 2.295 26 V HA -0.256 3.862 4.120 -0.002 0.000 0.246 26 V C 2.185 178.264 176.094 -0.026 0.000 1.049 26 V CA 1.549 63.855 62.300 0.010 0.000 1.024 26 V CB -0.482 31.358 31.823 0.028 0.000 0.648 26 V HN 0.348 nan 8.190 nan 0.000 0.447 27 L N -1.241 119.978 121.223 -0.006 0.000 2.083 27 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 27 L C 2.359 179.136 176.870 -0.155 0.000 1.083 27 L CA 1.768 56.611 54.840 0.006 0.000 0.752 27 L CB -0.558 41.606 42.059 0.175 0.000 0.899 27 L HN 0.389 nan 8.230 nan 0.000 0.433 28 F N 0.181 119.890 119.950 -0.401 0.000 2.075 28 F HA -0.207 4.318 4.527 -0.002 0.000 0.297 28 F C 2.266 177.799 175.800 -0.445 0.000 1.113 28 F CA 1.646 59.261 58.000 -0.643 0.000 1.218 28 F CB -0.416 38.252 39.000 -0.553 0.000 0.984 28 F HN -0.259 nan 8.300 nan 0.000 0.472 29 V N 0.995 120.748 119.914 -0.269 0.000 2.287 29 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 29 V C 2.555 178.466 176.094 -0.305 0.000 1.053 29 V CA 2.184 64.317 62.300 -0.280 0.000 1.027 29 V CB -0.870 30.904 31.823 -0.080 0.000 0.646 29 V HN 0.404 nan 8.190 nan 0.000 0.447 30 L N -0.413 120.672 121.223 -0.230 0.000 2.079 30 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 30 L C 2.616 179.331 176.870 -0.259 0.000 1.081 30 L CA 2.022 56.750 54.840 -0.187 0.000 0.752 30 L CB -0.930 41.059 42.059 -0.117 0.000 0.896 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 T N -0.117 114.189 114.554 -0.413 0.000 2.777 31 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 31 T C 1.944 176.378 174.700 -0.443 0.000 1.040 31 T CA 0.998 62.818 62.100 -0.467 0.000 1.141 31 T CB -0.030 68.365 68.868 -0.788 0.000 0.868 31 T HN 0.073 nan 8.240 nan 0.000 0.444 32 I N 1.265 121.475 120.570 -0.600 0.000 2.226 32 I HA -0.064 4.104 4.170 -0.002 0.000 0.245 32 I C 2.341 178.308 176.117 -0.249 0.000 1.100 32 I CA 1.197 62.214 61.300 -0.471 0.000 1.374 32 I CB -1.306 36.317 38.000 -0.629 0.000 1.057 32 I HN 0.275 nan 8.210 nan 0.000 0.413 33 L N 0.083 121.176 121.223 -0.218 0.000 2.083 33 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 33 L C 2.510 179.353 176.870 -0.045 0.000 1.083 33 L CA 1.432 56.207 54.840 -0.108 0.000 0.752 33 L CB -0.943 41.062 42.059 -0.091 0.000 0.899 33 L HN 0.239 nan 8.230 nan 0.000 0.433 34 T N 0.156 114.675 114.554 -0.059 0.000 2.821 34 T HA -0.110 4.238 4.350 -0.002 0.000 0.267 34 T C 1.977 176.762 174.700 0.143 0.000 1.046 34 T CA 1.058 63.183 62.100 0.041 0.000 1.139 34 T CB -0.130 68.714 68.868 -0.039 0.000 0.871 34 T HN 0.198 nan 8.240 nan 0.000 0.454 35 L N 0.149 121.396 121.223 0.039 0.000 2.109 35 L HA 0.050 4.389 4.340 -0.002 0.000 0.207 35 L C 2.392 179.323 176.870 0.101 0.000 1.086 35 L CA 0.935 55.834 54.840 0.099 0.000 0.760 35 L CB -0.487 41.564 42.059 -0.014 0.000 0.910 35 L HN 0.258 nan 8.230 nan 0.000 0.437 36 I N -0.842 119.747 120.570 0.032 0.000 2.226 36 I HA -0.322 3.846 4.170 -0.002 0.000 0.245 36 I C 2.853 179.002 176.117 0.053 0.000 1.100 36 I CA 1.426 62.742 61.300 0.027 0.000 1.374 36 I CB -0.257 37.737 38.000 -0.011 0.000 1.057 36 I HN 0.237 nan 8.210 nan 0.000 0.413 37 S N 0.787 116.531 115.700 0.074 0.000 2.370 37 S HA -0.167 4.302 4.470 -0.002 0.000 0.226 37 S C 2.087 176.719 174.600 0.053 0.000 1.033 37 S CA 1.821 60.071 58.200 0.082 0.000 1.011 37 S CB -0.630 62.651 63.200 0.134 0.000 0.852 37 S HN 0.559 nan 8.310 nan 0.000 0.457 38 G N -0.154 108.704 108.800 0.097 0.000 2.403 38 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.216 38 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.216 38 G C 1.498 176.480 174.900 0.136 0.000 1.154 38 G CA 1.270 46.358 45.100 -0.021 0.000 0.784 38 G HN 0.561 nan 8.290 nan 0.000 0.538 39 T N 1.485 116.137 114.554 0.163 0.000 2.746 39 T HA -0.038 4.310 4.350 -0.002 0.000 0.267 39 T C 2.360 177.093 174.700 0.055 0.000 1.039 39 T CA 0.836 63.026 62.100 0.151 0.000 1.142 39 T CB -0.148 68.781 68.868 0.102 0.000 0.866 39 T HN 0.235 nan 8.240 nan 0.000 0.444 40 I N 0.151 120.723 120.570 0.004 0.000 2.361 40 I HA -0.120 4.049 4.170 -0.002 0.000 0.251 40 I C 2.076 178.105 176.117 -0.147 0.000 1.133 40 I CA 1.266 62.535 61.300 -0.051 0.000 1.413 40 I CB -0.323 37.655 38.000 -0.036 0.000 1.073 40 I HN 0.175 nan 8.210 nan 0.000 0.424 41 F N 0.791 120.507 119.950 -0.390 0.000 2.149 41 F HA -0.196 4.330 4.527 -0.001 0.000 0.294 41 F C 2.230 177.661 175.800 -0.615 0.000 1.095 41 F CA 1.504 59.080 58.000 -0.706 0.000 1.276 41 F CB -0.349 37.781 39.000 -1.452 0.000 1.023 41 F HN -0.068 nan 8.300 nan 0.000 0.480 42 Y N -0.048 120.191 120.300 -0.101 0.000 2.337 42 Y HA -0.148 4.400 4.550 -0.002 0.000 0.293 42 Y C 2.871 178.661 175.900 -0.184 0.000 1.123 42 Y CA 0.963 59.009 58.100 -0.091 0.000 1.201 42 Y CB -0.626 37.893 38.460 0.098 0.000 1.011 42 Y HN 0.165 nan 8.280 nan 0.000 0.545 43 S N -0.942 114.741 115.700 -0.027 0.000 2.406 43 S HA -0.166 4.302 4.470 -0.002 0.000 0.228 43 S C 1.932 176.457 174.600 -0.125 0.000 1.020 43 S CA 1.412 59.572 58.200 -0.066 0.000 0.965 43 S CB -0.981 62.195 63.200 -0.041 0.000 0.798 43 S HN 0.545 nan 8.310 nan 0.000 0.488 44 T N -0.069 114.362 114.554 -0.204 0.000 2.898 44 T HA 0.167 4.516 4.350 -0.002 0.000 0.241 44 T C 1.832 176.374 174.700 -0.263 0.000 1.024 44 T CA 0.846 62.819 62.100 -0.212 0.000 1.174 44 T CB -1.005 67.734 68.868 -0.216 0.000 0.873 44 T HN 0.169 nan 8.240 nan 0.000 0.422 45 V N 2.054 121.679 119.914 -0.482 0.000 2.407 45 V HA -0.034 4.085 4.120 -0.002 0.000 0.248 45 V C 2.582 178.524 176.094 -0.253 0.000 1.055 45 V CA 1.748 63.762 62.300 -0.477 0.000 1.049 45 V CB -0.617 30.541 31.823 -1.108 0.000 0.662 45 V HN 0.512 nan 8.190 nan 0.000 0.455 46 E N -0.396 119.684 120.200 -0.200 0.000 2.481 46 E HA 0.203 4.552 4.350 -0.002 0.000 0.198 46 E C 1.494 178.077 176.600 -0.028 0.000 1.027 46 E CA 0.668 57.071 56.400 0.005 0.000 0.900 46 E CB 0.573 30.402 29.700 0.215 0.000 0.993 46 E HN 0.594 nan 8.360 nan 0.000 0.482 47 G N 2.315 111.064 108.800 -0.085 0.000 2.350 47 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.298 47 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.298 47 G C 0.021 174.856 174.900 -0.107 0.000 1.037 47 G CA 0.397 45.448 45.100 -0.082 0.000 1.074 47 G HN 0.134 nan 8.290 nan 0.000 0.511 48 L N -0.542 120.603 121.223 -0.130 0.000 2.330 48 L HA 0.586 4.925 4.340 -0.002 0.000 0.271 48 L C 1.306 178.110 176.870 -0.109 0.000 1.013 48 L CA -1.266 53.467 54.840 -0.179 0.000 0.816 48 L CB 1.264 43.160 42.059 -0.272 0.000 1.287 48 L HN 0.143 nan 8.230 nan 0.000 0.435 49 R N 1.564 122.002 120.500 -0.104 0.000 2.590 49 R HA 0.060 4.399 4.340 -0.002 0.000 0.274 49 R C -1.584 174.694 176.300 -0.038 0.000 1.061 49 R CA -1.360 54.702 56.100 -0.064 0.000 1.081 49 R CB 0.642 30.905 30.300 -0.061 0.000 0.984 49 R HN 0.332 nan 8.270 nan 0.000 0.448 50 P HA -0.250 nan 4.420 nan 0.000 0.217 50 P C 1.206 178.527 177.300 0.035 0.000 1.158 50 P CA 1.147 64.253 63.100 0.010 0.000 0.887 50 P CB 0.048 31.751 31.700 0.006 0.000 0.792 51 I N -0.371 120.213 120.570 0.024 0.000 2.264 51 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 51 I C 1.338 177.500 176.117 0.075 0.000 1.111 51 I CA 1.921 63.249 61.300 0.047 0.000 1.382 51 I CB -0.872 37.141 38.000 0.022 0.000 1.060 51 I HN -0.158 nan 8.210 nan 0.000 0.418 52 D N 0.633 121.043 120.400 0.016 0.000 2.149 52 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 52 D C 2.263 178.607 176.300 0.074 0.000 0.972 52 D CA 1.451 55.451 54.000 -0.000 0.000 0.835 52 D CB -0.313 40.407 40.800 -0.133 0.000 0.966 52 D HN 0.466 nan 8.370 nan 0.000 0.476 53 A N 0.633 123.491 122.820 0.063 0.000 1.930 53 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 53 A C 2.109 179.850 177.584 0.260 0.000 1.175 53 A CA 0.929 53.068 52.037 0.170 0.000 0.627 53 A CB -0.600 18.500 19.000 0.167 0.000 0.815 53 A HN 0.250 nan 8.150 nan 0.000 0.443 54 L N -1.662 119.677 121.223 0.193 0.000 2.027 54 L HA -0.103 4.236 4.340 -0.002 0.000 0.206 54 L C 2.284 179.262 176.870 0.181 0.000 1.074 54 L CA 2.366 57.312 54.840 0.176 0.000 0.745 54 L CB -1.028 41.105 42.059 0.123 0.000 0.898 54 L HN 0.496 nan 8.230 nan 0.000 0.433 55 Y N -0.761 119.590 120.300 0.084 0.000 2.128 55 Y HA -0.346 4.203 4.550 -0.002 0.000 0.284 55 Y C 2.370 178.330 175.900 0.099 0.000 1.154 55 Y CA 2.258 60.402 58.100 0.074 0.000 1.149 55 Y CB -0.616 37.880 38.460 0.060 0.000 0.976 55 Y HN 0.314 nan 8.280 nan 0.000 0.505 56 F N 0.188 120.228 119.950 0.150 0.000 2.171 56 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 56 F C 2.433 178.229 175.800 -0.006 0.000 1.090 56 F CA 1.849 59.870 58.000 0.035 0.000 1.293 56 F CB -0.750 38.188 39.000 -0.103 0.000 1.013 56 F HN -0.008 nan 8.300 nan 0.000 0.486 57 S N -0.222 115.530 115.700 0.086 0.000 2.356 57 S HA -0.166 4.303 4.470 -0.002 0.000 0.223 57 S C 2.240 176.840 174.600 -0.001 0.000 1.032 57 S CA 1.392 59.717 58.200 0.208 0.000 1.005 57 S CB -0.675 62.770 63.200 0.407 0.000 0.867 57 S HN 0.240 nan 8.310 nan 0.000 0.449 58 V N 2.208 122.075 119.914 -0.079 0.000 2.261 58 V HA -0.161 3.957 4.120 -0.002 0.000 0.246 58 V C 2.525 178.469 176.094 -0.250 0.000 1.047 58 V CA 1.873 64.075 62.300 -0.164 0.000 1.015 58 V CB -0.941 30.777 31.823 -0.174 0.000 0.642 58 V HN 0.576 nan 8.190 nan 0.000 0.446 59 V N -2.569 117.127 119.914 -0.363 0.000 2.626 59 V HA -0.168 3.951 4.120 -0.002 0.000 0.252 59 V C 2.113 178.044 176.094 -0.271 0.000 1.067 59 V CA 2.313 64.416 62.300 -0.328 0.000 1.081 59 V CB -1.241 30.356 31.823 -0.377 0.000 0.686 59 V HN 0.534 nan 8.190 nan 0.000 0.468 60 T N 1.255 115.586 114.554 -0.371 0.000 2.770 60 T HA 0.126 4.475 4.350 -0.002 0.000 0.263 60 T C 1.839 176.413 174.700 -0.210 0.000 1.039 60 T CA 1.801 63.691 62.100 -0.351 0.000 1.142 60 T CB -0.312 68.245 68.868 -0.519 0.000 0.868 60 T HN 0.415 nan 8.240 nan 0.000 0.435 61 L N 1.560 122.656 121.223 -0.211 0.000 2.376 61 L HA -0.004 4.335 4.340 -0.002 0.000 0.219 61 L C 2.597 179.404 176.870 -0.104 0.000 1.133 61 L CA 1.190 55.908 54.840 -0.204 0.000 0.816 61 L CB -0.834 41.047 42.059 -0.296 0.000 0.933 61 L HN 0.444 nan 8.230 nan 0.000 0.449 62 T N -5.292 109.191 114.554 -0.119 0.000 3.086 62 T HA -0.008 4.341 4.350 -0.002 0.000 0.250 62 T C 1.215 176.035 174.700 0.200 0.000 1.074 62 T CA 0.695 62.751 62.100 -0.074 0.000 0.988 62 T CB -0.067 68.705 68.868 -0.161 0.000 0.988 62 T HN 0.425 nan 8.240 nan 0.000 0.530 63 T N -1.219 113.378 114.554 0.072 0.000 6.885 63 T HA -0.271 4.078 4.350 -0.002 0.000 0.286 63 T C 1.149 175.850 174.700 0.002 0.000 2.119 63 T CA 0.796 62.911 62.100 0.024 0.000 3.358 63 T CB -2.735 66.150 68.868 0.030 0.000 1.764 63 T HN 0.363 nan 8.240 nan 0.000 1.202 64 V N 1.496 121.403 119.914 -0.012 0.000 2.343 64 V HA 0.335 4.453 4.120 -0.002 0.000 0.247 64 V C 2.289 178.374 176.094 -0.015 0.000 1.051 64 V CA 2.160 64.452 62.300 -0.013 0.000 1.036 64 V CB -1.526 30.272 31.823 -0.041 0.000 0.654 64 V HN 2.021 nan 8.190 nan 0.000 0.451 65 G N 0.253 109.023 108.800 -0.050 0.000 2.758 65 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 65 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 65 G C -0.934 174.000 174.900 0.057 0.000 1.389 65 G CA -0.063 45.026 45.100 -0.020 0.000 0.845 65 G HN 0.436 nan 8.290 nan 0.000 0.572 66 D N -0.074 120.419 120.400 0.155 0.000 2.408 66 D HA 0.576 5.214 4.640 -0.002 0.000 0.243 66 D C 1.327 177.762 176.300 0.224 0.000 1.075 66 D CA 0.552 54.724 54.000 0.286 0.000 0.832 66 D CB 0.966 42.083 40.800 0.529 0.000 1.162 66 D HN 0.868 nan 8.370 nan 0.000 0.515 67 G N 3.066 111.972 108.800 0.176 0.000 2.776 67 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.209 67 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.209 67 G C 0.907 175.875 174.900 0.114 0.000 1.145 67 G CA 0.087 45.260 45.100 0.122 0.000 0.791 67 G HN 0.468 nan 8.290 nan 0.000 0.530 68 N N -1.206 117.586 118.700 0.153 0.000 2.380 68 N HA 0.117 4.855 4.740 -0.002 0.000 0.227 68 N C -0.595 175.017 175.510 0.168 0.000 1.139 68 N CA -0.281 52.847 53.050 0.131 0.000 0.843 68 N CB 0.817 39.370 38.487 0.111 0.000 1.327 68 N HN 0.260 nan 8.380 nan 0.000 0.470 69 F N 1.806 121.782 119.950 0.044 0.000 2.480 69 F HA 0.572 5.098 4.527 -0.002 0.000 0.329 69 F C -0.575 175.204 175.800 -0.035 0.000 1.091 69 F CA -0.409 57.562 58.000 -0.048 0.000 0.972 69 F CB 1.473 40.375 39.000 -0.164 0.000 1.150 69 F HN -0.296 nan 8.300 nan 0.000 0.467 70 S N 5.074 120.084 115.700 -1.150 0.000 2.540 70 S HA 0.466 4.934 4.470 -0.002 0.000 0.275 70 S C -2.897 170.970 174.600 -1.221 0.000 1.123 70 S CA -1.278 56.436 58.200 -0.809 0.000 0.907 70 S CB 2.212 65.230 63.200 -0.302 0.000 1.081 70 S HN 0.366 nan 8.310 nan 0.000 0.476 71 P HA 0.084 nan 4.420 nan 0.000 0.264 71 P C 0.223 177.399 177.300 -0.206 0.000 1.183 71 P CA 0.243 63.159 63.100 -0.306 0.000 0.763 71 P CB 0.434 32.193 31.700 0.098 0.000 0.807 72 Q N 0.507 120.254 119.800 -0.090 0.000 2.349 72 Q HA 0.033 4.372 4.340 -0.002 0.000 0.209 72 Q C 0.849 176.877 176.000 0.046 0.000 0.920 72 Q CA 0.973 56.761 55.803 -0.024 0.000 0.901 72 Q CB -0.340 28.409 28.738 0.018 0.000 1.021 72 Q HN 0.573 nan 8.270 nan 0.000 0.519 73 T N -1.235 113.378 114.554 0.098 0.000 2.913 73 T HA 0.214 4.562 4.350 -0.002 0.000 0.287 73 T C 0.381 175.183 174.700 0.170 0.000 1.008 73 T CA -0.540 61.640 62.100 0.133 0.000 1.067 73 T CB 1.138 70.105 68.868 0.166 0.000 0.996 73 T HN -0.190 nan 8.240 nan 0.000 0.513 74 D N 0.021 120.525 120.400 0.173 0.000 2.224 74 D HA 0.043 4.682 4.640 -0.002 0.000 0.205 74 D C 1.271 177.751 176.300 0.300 0.000 0.965 74 D CA 0.720 54.833 54.000 0.187 0.000 0.852 74 D CB -0.275 40.609 40.800 0.140 0.000 0.947 74 D HN 0.677 nan 8.370 nan 0.000 0.494 75 F N 0.796 120.835 119.950 0.148 0.000 2.146 75 F HA -0.053 4.473 4.527 -0.002 0.000 0.298 75 F C 2.294 178.305 175.800 0.351 0.000 1.096 75 F CA 1.023 59.150 58.000 0.210 0.000 1.275 75 F CB 0.086 39.190 39.000 0.174 0.000 1.008 75 F HN 0.017 nan 8.300 nan 0.000 0.480 76 G N 0.346 109.353 108.800 0.345 0.000 2.432 76 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 76 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 76 G C 1.566 176.669 174.900 0.340 0.000 1.135 76 G CA 0.641 45.980 45.100 0.398 0.000 0.767 76 G HN 0.297 nan 8.290 nan 0.000 0.550 77 K N -0.172 120.383 120.400 0.259 0.000 2.062 77 K HA 0.069 4.388 4.320 -0.002 0.000 0.205 77 K C 2.354 179.064 176.600 0.183 0.000 1.051 77 K CA 0.618 57.030 56.287 0.207 0.000 0.941 77 K CB -0.126 32.465 32.500 0.153 0.000 0.719 77 K HN 0.154 nan 8.250 nan 0.000 0.440 78 I N 0.723 121.407 120.570 0.189 0.000 2.226 78 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 78 I C 2.213 178.382 176.117 0.087 0.000 1.100 78 I CA 1.338 62.732 61.300 0.156 0.000 1.374 78 I CB -0.866 37.266 38.000 0.220 0.000 1.057 78 I HN 0.077 nan 8.210 nan 0.000 0.413 79 F N 2.035 121.900 119.950 -0.143 0.000 2.113 79 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 79 F C 2.594 178.281 175.800 -0.188 0.000 1.103 79 F CA 2.001 59.757 58.000 -0.406 0.000 1.248 79 F CB -0.419 37.858 39.000 -1.205 0.000 0.999 79 F HN -0.022 nan 8.300 nan 0.000 0.475 80 T N 1.719 116.328 114.554 0.092 0.000 2.684 80 T HA -0.222 4.127 4.350 -0.002 0.000 0.267 80 T C 2.114 176.860 174.700 0.076 0.000 1.036 80 T CA 2.061 64.288 62.100 0.211 0.000 1.148 80 T CB -0.565 68.539 68.868 0.394 0.000 0.863 80 T HN 0.293 nan 8.240 nan 0.000 0.436 81 I N 0.678 121.294 120.570 0.078 0.000 2.163 81 I HA -0.180 3.988 4.170 -0.002 0.000 0.243 81 I C 2.287 178.484 176.117 0.135 0.000 1.085 81 I CA 1.411 62.779 61.300 0.113 0.000 1.347 81 I CB -0.391 37.695 38.000 0.143 0.000 1.044 81 I HN 0.216 nan 8.210 nan 0.000 0.408 82 L N -0.955 120.274 121.223 0.009 0.000 2.109 82 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 82 L C 2.608 179.429 176.870 -0.081 0.000 1.086 82 L CA 1.319 56.147 54.840 -0.021 0.000 0.760 82 L CB -0.709 41.279 42.059 -0.118 0.000 0.910 82 L HN 0.256 nan 8.230 nan 0.000 0.437 83 Y N 0.746 120.774 120.300 -0.453 0.000 2.181 83 Y HA -0.268 4.281 4.550 -0.002 0.000 0.288 83 Y C 2.500 178.272 175.900 -0.213 0.000 1.146 83 Y CA 1.404 59.216 58.100 -0.480 0.000 1.164 83 Y CB 0.094 38.126 38.460 -0.713 0.000 0.982 83 Y HN 0.009 nan 8.280 nan 0.000 0.515 84 I N -0.865 119.619 120.570 -0.143 0.000 2.142 84 I HA -0.346 3.822 4.170 -0.002 0.000 0.240 84 I C 1.904 177.873 176.117 -0.247 0.000 1.078 84 I CA 1.460 62.612 61.300 -0.247 0.000 1.343 84 I CB -0.498 37.346 38.000 -0.260 0.000 1.046 84 I HN 0.150 nan 8.210 nan 0.000 0.405 85 F N 0.328 120.213 119.950 -0.108 0.000 2.171 85 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 85 F C 2.293 178.036 175.800 -0.095 0.000 1.090 85 F CA 1.219 59.168 58.000 -0.085 0.000 1.293 85 F CB -0.295 38.665 39.000 -0.066 0.000 1.013 85 F HN 0.001 nan 8.300 nan 0.000 0.486 86 I N -1.092 119.512 120.570 0.057 0.000 2.716 86 I HA -0.012 4.156 4.170 -0.002 0.000 0.259 86 I C 2.497 178.563 176.117 -0.085 0.000 1.172 86 I CA 1.368 62.662 61.300 -0.011 0.000 1.478 86 I CB -1.784 36.198 38.000 -0.031 0.000 1.104 86 I HN 0.136 nan 8.210 nan 0.000 0.439 87 G N 0.238 108.917 108.800 -0.201 0.000 2.762 87 G HA2 0.087 4.046 3.960 -0.002 0.000 0.209 87 G HA3 0.087 4.046 3.960 -0.002 0.000 0.209 87 G C 1.738 176.532 174.900 -0.175 0.000 1.134 87 G CA -0.073 44.865 45.100 -0.269 0.000 0.781 87 G HN 0.188 nan 8.290 nan 0.000 0.528 88 I N 1.601 122.099 120.570 -0.121 0.000 2.208 88 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 88 I C 3.008 179.219 176.117 0.156 0.000 1.097 88 I CA 1.178 62.503 61.300 0.042 0.000 1.363 88 I CB -0.296 37.705 38.000 0.001 0.000 1.051 88 I HN 0.241 nan 8.210 nan 0.000 0.413 89 G N 1.157 109.998 108.800 0.067 0.000 2.446 89 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 89 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 89 G C 1.641 176.597 174.900 0.093 0.000 1.168 89 G CA 0.864 46.014 45.100 0.084 0.000 0.771 89 G HN 0.291 nan 8.290 nan 0.000 0.551 90 L N 0.703 121.948 121.223 0.037 0.000 2.017 90 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 90 L C 2.892 179.789 176.870 0.044 0.000 1.073 90 L CA 1.570 56.425 54.840 0.025 0.000 0.745 90 L CB -0.641 41.396 42.059 -0.035 0.000 0.894 90 L HN 0.073 nan 8.230 nan 0.000 0.432 91 V N -0.561 119.338 119.914 -0.024 0.000 2.343 91 V HA -0.284 3.834 4.120 -0.002 0.000 0.247 91 V C 2.315 178.334 176.094 -0.125 0.000 1.051 91 V CA 2.079 64.324 62.300 -0.093 0.000 1.036 91 V CB -0.737 30.939 31.823 -0.244 0.000 0.654 91 V HN 0.389 nan 8.190 nan 0.000 0.451 92 F N 0.939 120.919 119.950 0.051 0.000 2.325 92 F HA 0.083 4.609 4.527 -0.002 0.000 0.299 92 F C 2.289 178.147 175.800 0.096 0.000 1.090 92 F CA 1.161 59.195 58.000 0.057 0.000 1.392 92 F CB -0.889 38.115 39.000 0.007 0.000 1.053 92 F HN 0.192 nan 8.300 nan 0.000 0.521 93 G N -0.728 108.206 108.800 0.222 0.000 2.408 93 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.217 93 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.217 93 G C 1.644 176.683 174.900 0.232 0.000 1.150 93 G CA 0.500 45.722 45.100 0.203 0.000 0.776 93 G HN 0.408 nan 8.290 nan 0.000 0.542 94 F N 1.096 121.085 119.950 0.064 0.000 2.146 94 F HA 0.058 4.584 4.527 -0.002 0.000 0.298 94 F C 2.419 178.284 175.800 0.109 0.000 1.096 94 F CA 1.065 59.103 58.000 0.063 0.000 1.275 94 F CB -0.021 38.968 39.000 -0.019 0.000 1.008 94 F HN 0.069 nan 8.300 nan 0.000 0.480 95 I N -0.091 120.422 120.570 -0.095 0.000 2.286 95 I HA -0.332 3.837 4.170 -0.002 0.000 0.248 95 I C 2.415 178.476 176.117 -0.093 0.000 1.115 95 I CA 1.756 62.944 61.300 -0.188 0.000 1.392 95 I CB -0.691 37.246 38.000 -0.105 0.000 1.065 95 I HN 0.269 nan 8.210 nan 0.000 0.418 96 H N 1.449 120.500 119.070 -0.032 0.000 2.321 96 H HA -0.171 4.383 4.556 -0.002 0.000 0.300 96 H C 2.088 177.395 175.328 -0.035 0.000 1.087 96 H CA 1.850 57.896 56.048 -0.003 0.000 1.319 96 H CB 0.114 29.904 29.762 0.047 0.000 1.379 96 H HN -0.053 nan 8.280 nan 0.000 0.501 97 K N 0.051 120.411 120.400 -0.067 0.000 2.097 97 K HA -0.043 4.276 4.320 -0.002 0.000 0.205 97 K C 2.159 178.675 176.600 -0.140 0.000 1.050 97 K CA 0.958 57.206 56.287 -0.066 0.000 0.938 97 K CB -0.619 31.985 32.500 0.173 0.000 0.718 97 K HN 0.274 nan 8.250 nan 0.000 0.442 98 L N 0.378 121.468 121.223 -0.223 0.000 2.046 98 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 98 L C 1.952 178.643 176.870 -0.298 0.000 1.077 98 L CA 2.010 56.666 54.840 -0.307 0.000 0.747 98 L CB -0.905 40.882 42.059 -0.454 0.000 0.896 98 L HN 0.153 nan 8.230 nan 0.000 0.432 99 A N -0.981 121.685 122.820 -0.255 0.000 1.845 99 A HA -0.147 4.171 4.320 -0.002 0.000 0.215 99 A C 2.208 179.654 177.584 -0.229 0.000 1.195 99 A CA 2.299 54.211 52.037 -0.208 0.000 0.616 99 A CB -1.154 17.751 19.000 -0.158 0.000 0.832 99 A HN 0.303 nan 8.150 nan 0.000 0.443 100 V N 0.681 120.408 119.914 -0.311 0.000 2.591 100 V HA -0.118 4.001 4.120 -0.002 0.000 0.249 100 V C 1.473 177.442 176.094 -0.209 0.000 1.053 100 V CA 1.802 63.941 62.300 -0.268 0.000 1.068 100 V CB -0.714 30.888 31.823 -0.369 0.000 0.689 100 V HN 0.571 nan 8.190 nan 0.000 0.462 101 N N -1.022 117.538 118.700 -0.233 0.000 2.205 101 N HA 0.146 4.885 4.740 -0.002 0.000 0.201 101 N C 0.977 176.305 175.510 -0.304 0.000 1.128 101 N CA 0.444 53.364 53.050 -0.215 0.000 0.867 101 N CB 1.716 40.109 38.487 -0.156 0.000 0.996 101 N HN 0.380 nan 8.380 nan 0.000 0.503 102 V N 0.190 119.889 119.914 -0.358 0.000 3.161 102 V HA 0.047 4.166 4.120 -0.002 0.000 0.221 102 V C 1.894 177.839 176.094 -0.249 0.000 1.296 102 V CA 0.313 62.380 62.300 -0.388 0.000 1.306 102 V CB -0.022 31.427 31.823 -0.623 0.000 1.171 102 V HN -0.036 nan 8.190 nan 0.000 0.513 103 Q N 0.126 119.793 119.800 -0.220 0.000 2.079 103 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 103 Q C 2.214 178.142 176.000 -0.120 0.000 0.974 103 Q CA 1.792 57.506 55.803 -0.149 0.000 0.840 103 Q CB -0.210 28.451 28.738 -0.128 0.000 0.898 103 Q HN 0.470 nan 8.270 nan 0.000 0.430 104 L N 1.425 122.573 121.223 -0.126 0.000 1.989 104 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 104 L C -0.947 175.870 176.870 -0.087 0.000 1.071 104 L CA 2.055 56.836 54.840 -0.097 0.000 0.749 104 L CB -1.206 40.794 42.059 -0.098 0.000 0.890 104 L HN 0.031 nan 8.230 nan 0.000 0.431 105 P HA -0.145 nan 4.420 nan 0.000 0.217 105 P C 2.039 179.292 177.300 -0.078 0.000 1.150 105 P CA 1.749 64.797 63.100 -0.087 0.000 0.832 105 P CB -0.050 31.589 31.700 -0.102 0.000 0.787 106 S N -1.107 114.539 115.700 -0.091 0.000 2.355 106 S HA -0.126 4.342 4.470 -0.002 0.000 0.222 106 S C 1.865 176.430 174.600 -0.059 0.000 1.031 106 S CA 1.009 59.163 58.200 -0.076 0.000 0.993 106 S CB -1.009 62.139 63.200 -0.087 0.000 0.859 106 S HN -0.060 nan 8.310 nan 0.000 0.453 107 I N 1.338 121.872 120.570 -0.060 0.000 2.179 107 I HA -0.199 3.969 4.170 -0.002 0.000 0.242 107 I C 2.259 178.352 176.117 -0.040 0.000 1.088 107 I CA 1.186 62.458 61.300 -0.047 0.000 1.357 107 I CB -0.385 37.587 38.000 -0.046 0.000 1.051 107 I HN 0.319 nan 8.210 nan 0.000 0.409 108 L N -0.166 121.031 121.223 -0.043 0.000 2.012 108 L HA -0.252 4.086 4.340 -0.002 0.000 0.210 108 L C 2.763 179.613 176.870 -0.033 0.000 1.073 108 L CA 1.690 56.508 54.840 -0.036 0.000 0.748 108 L CB -0.707 41.329 42.059 -0.039 0.000 0.891 108 L HN 0.285 nan 8.230 nan 0.000 0.431 109 S N 0.160 115.838 115.700 -0.038 0.000 2.382 109 S HA -0.160 4.309 4.470 -0.002 0.000 0.228 109 S C 1.709 176.292 174.600 -0.029 0.000 1.027 109 S CA 1.443 59.623 58.200 -0.033 0.000 0.991 109 S CB -0.253 62.924 63.200 -0.038 0.000 0.823 109 S HN 0.443 nan 8.310 nan 0.000 0.469 110 N N 0.823 119.505 118.700 -0.030 0.000 2.515 110 N HA 0.158 4.897 4.740 -0.002 0.000 0.185 110 N C 1.094 176.591 175.510 -0.021 0.000 1.109 110 N CA 0.397 53.432 53.050 -0.025 0.000 0.903 110 N CB -0.046 38.425 38.487 -0.026 0.000 0.969 110 N HN 0.458 nan 8.380 nan 0.000 0.450 111 L N 0.016 121.226 121.223 -0.022 0.000 2.616 111 L HA 0.200 4.539 4.340 -0.002 0.000 0.229 111 L C 0.180 177.040 176.870 -0.016 0.000 1.110 111 L CA 0.012 54.841 54.840 -0.018 0.000 0.884 111 L CB 0.570 42.617 42.059 -0.019 0.000 1.115 111 L HN -0.193 nan 8.230 nan 0.000 0.481 112 V N 2.935 122.838 119.914 -0.017 0.000 2.521 112 V HA 0.114 4.233 4.120 -0.002 0.000 0.286 112 V C -1.632 174.454 176.094 -0.013 0.000 1.034 112 V CA -1.073 61.218 62.300 -0.015 0.000 1.045 112 V CB 0.497 32.310 31.823 -0.017 0.000 0.974 112 V HN 0.110 nan 8.190 nan 0.000 0.480 113 P HA 0.487 nan 4.420 nan 0.000 0.279 113 P C -0.755 176.540 177.300 -0.010 0.000 1.239 113 P CA -0.522 62.572 63.100 -0.010 0.000 0.789 113 P CB 1.407 33.102 31.700 -0.009 0.000 0.933 114 R N 0.000 120.495 120.500 -0.009 0.000 2.786 114 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 114 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 114 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535