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 3k0g_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGETP 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 0.000 177.616 177.584 0.053 0.000 1.274 19 A CA 0.000 52.060 52.037 0.038 0.000 0.836 19 A CB 0.000 19.024 19.000 0.040 0.000 0.831 20 K N 0.835 121.262 120.400 0.046 0.000 2.209 20 K HA -0.173 4.156 4.320 0.016 0.000 0.204 20 K C 1.423 178.079 176.600 0.092 0.000 1.048 20 K CA 1.834 58.157 56.287 0.059 0.000 0.940 20 K CB 0.055 32.569 32.500 0.023 0.000 0.729 20 K HN 0.863 nan 8.250 nan 0.000 0.451 21 D N 1.128 121.571 120.400 0.072 0.000 2.117 21 D HA -0.214 4.436 4.640 0.016 0.000 0.198 21 D C 1.751 178.145 176.300 0.158 0.000 0.982 21 D CA 1.268 55.328 54.000 0.101 0.000 0.828 21 D CB -0.270 40.562 40.800 0.053 0.000 0.967 21 D HN 0.077 nan 8.370 nan 0.000 0.464 22 K N 0.623 121.090 120.400 0.112 0.000 2.155 22 K HA -0.143 4.187 4.320 0.016 0.000 0.203 22 K C 2.188 178.860 176.600 0.120 0.000 1.052 22 K CA 0.928 57.278 56.287 0.105 0.000 0.948 22 K CB 0.040 32.583 32.500 0.071 0.000 0.728 22 K HN 0.206 nan 8.250 nan 0.000 0.448 23 E N -0.091 120.186 120.200 0.128 0.000 2.051 23 E HA -0.232 4.127 4.350 0.016 0.000 0.192 23 E C 1.816 178.524 176.600 0.179 0.000 0.991 23 E CA 1.270 57.749 56.400 0.132 0.000 0.799 23 E CB -0.231 29.544 29.700 0.124 0.000 0.748 23 E HN 0.389 nan 8.360 nan 0.000 0.449 24 F N 1.468 121.469 119.950 0.085 0.000 2.146 24 F HA -0.159 4.377 4.527 0.016 0.000 0.298 24 F C 2.298 178.222 175.800 0.207 0.000 1.096 24 F CA 1.646 59.721 58.000 0.126 0.000 1.275 24 F CB -0.054 38.975 39.000 0.048 0.000 1.008 24 F HN 0.036 nan 8.300 nan 0.000 0.480 25 Q N -0.158 119.722 119.800 0.132 0.000 2.084 25 Q HA -0.179 4.171 4.340 0.016 0.000 0.202 25 Q C 2.337 178.373 176.000 0.060 0.000 0.978 25 Q CA 1.966 57.811 55.803 0.071 0.000 0.844 25 Q CB -0.528 28.287 28.738 0.128 0.000 0.898 25 Q HN 0.367 nan 8.270 nan 0.000 0.426 26 V N 1.181 121.129 119.914 0.057 0.000 2.295 26 V HA -0.251 3.879 4.120 0.016 0.000 0.246 26 V C 2.206 178.304 176.094 0.005 0.000 1.049 26 V CA 1.513 63.834 62.300 0.035 0.000 1.024 26 V CB -0.484 31.364 31.823 0.043 0.000 0.648 26 V HN 0.345 nan 8.190 nan 0.000 0.447 27 L N -1.242 119.998 121.223 0.028 0.000 2.083 27 L HA -0.197 4.153 4.340 0.016 0.000 0.209 27 L C 2.384 179.209 176.870 -0.074 0.000 1.083 27 L CA 1.822 56.689 54.840 0.046 0.000 0.752 27 L CB -0.616 41.554 42.059 0.185 0.000 0.899 27 L HN 0.380 nan 8.230 nan 0.000 0.433 28 F N 0.331 120.104 119.950 -0.295 0.000 2.102 28 F HA -0.210 4.326 4.527 0.016 0.000 0.298 28 F C 2.273 177.840 175.800 -0.389 0.000 1.105 28 F CA 1.611 59.293 58.000 -0.529 0.000 1.239 28 F CB -0.381 38.328 39.000 -0.485 0.000 0.991 28 F HN -0.263 nan 8.300 nan 0.000 0.474 29 V N 0.934 120.715 119.914 -0.222 0.000 2.287 29 V HA -0.327 3.803 4.120 0.016 0.000 0.248 29 V C 2.538 178.466 176.094 -0.277 0.000 1.053 29 V CA 2.152 64.305 62.300 -0.245 0.000 1.027 29 V CB -0.825 30.964 31.823 -0.057 0.000 0.646 29 V HN 0.394 nan 8.190 nan 0.000 0.447 30 L N -0.455 120.646 121.223 -0.204 0.000 2.079 30 L HA -0.192 4.158 4.340 0.016 0.000 0.210 30 L C 2.609 179.335 176.870 -0.239 0.000 1.081 30 L CA 1.970 56.709 54.840 -0.167 0.000 0.752 30 L CB -0.981 41.017 42.059 -0.103 0.000 0.896 30 L HN 0.355 nan 8.230 nan 0.000 0.433 31 T N -0.030 114.295 114.554 -0.382 0.000 2.737 31 T HA -0.102 4.258 4.350 0.016 0.000 0.265 31 T C 1.953 176.390 174.700 -0.438 0.000 1.038 31 T CA 1.024 62.849 62.100 -0.458 0.000 1.144 31 T CB -0.025 68.372 68.868 -0.785 0.000 0.866 31 T HN 0.075 nan 8.240 nan 0.000 0.434 32 I N 1.282 121.505 120.570 -0.577 0.000 2.226 32 I HA -0.070 4.110 4.170 0.016 0.000 0.245 32 I C 2.331 178.305 176.117 -0.238 0.000 1.100 32 I CA 1.214 62.239 61.300 -0.458 0.000 1.374 32 I CB -1.306 36.335 38.000 -0.598 0.000 1.057 32 I HN 0.282 nan 8.210 nan 0.000 0.413 33 L N 0.037 121.138 121.223 -0.204 0.000 2.083 33 L HA -0.200 4.150 4.340 0.016 0.000 0.209 33 L C 2.516 179.366 176.870 -0.034 0.000 1.083 33 L CA 1.468 56.250 54.840 -0.097 0.000 0.752 33 L CB -1.059 40.951 42.059 -0.081 0.000 0.899 33 L HN 0.231 nan 8.230 nan 0.000 0.433 34 T N 0.298 114.823 114.554 -0.049 0.000 2.777 34 T HA -0.115 4.244 4.350 0.016 0.000 0.266 34 T C 1.998 176.795 174.700 0.162 0.000 1.040 34 T CA 1.085 63.215 62.100 0.050 0.000 1.141 34 T CB -0.166 68.673 68.868 -0.048 0.000 0.868 34 T HN 0.197 nan 8.240 nan 0.000 0.444 35 L N 0.159 121.412 121.223 0.050 0.000 2.141 35 L HA 0.039 4.389 4.340 0.016 0.000 0.209 35 L C 2.387 179.324 176.870 0.112 0.000 1.094 35 L CA 0.970 55.873 54.840 0.105 0.000 0.763 35 L CB -0.500 41.547 42.059 -0.020 0.000 0.908 35 L HN 0.271 nan 8.230 nan 0.000 0.437 36 I N -0.880 119.718 120.570 0.046 0.000 2.252 36 I HA -0.249 3.931 4.170 0.016 0.000 0.245 36 I C 2.592 178.750 176.117 0.069 0.000 1.102 36 I CA 0.997 62.322 61.300 0.040 0.000 1.385 36 I CB -0.188 37.812 38.000 0.001 0.000 1.064 36 I HN 0.159 nan 8.210 nan 0.000 0.414 37 S N 0.812 116.568 115.700 0.094 0.000 2.370 37 S HA -0.151 4.329 4.470 0.016 0.000 0.226 37 S C 2.095 176.743 174.600 0.081 0.000 1.033 37 S CA 1.500 59.762 58.200 0.103 0.000 1.011 37 S CB -0.722 62.572 63.200 0.157 0.000 0.852 37 S HN 0.652 nan 8.310 nan 0.000 0.457 38 G N 1.043 109.924 108.800 0.135 0.000 2.408 38 G HA2 -0.154 3.815 3.960 0.016 0.000 0.217 38 G HA3 -0.154 3.815 3.960 0.016 0.000 0.217 38 G C 1.448 176.473 174.900 0.208 0.000 1.150 38 G CA 1.359 46.499 45.100 0.065 0.000 0.776 38 G HN 0.485 nan 8.290 nan 0.000 0.542 39 T N 1.405 116.072 114.554 0.189 0.000 2.746 39 T HA -0.050 4.309 4.350 0.016 0.000 0.267 39 T C 2.365 177.104 174.700 0.065 0.000 1.039 39 T CA 0.943 63.137 62.100 0.157 0.000 1.142 39 T CB -0.139 68.793 68.868 0.106 0.000 0.866 39 T HN 0.247 nan 8.240 nan 0.000 0.444 40 I N 0.022 120.602 120.570 0.015 0.000 2.315 40 I HA -0.081 4.099 4.170 0.016 0.000 0.248 40 I C 2.080 178.109 176.117 -0.147 0.000 1.117 40 I CA 1.131 62.403 61.300 -0.046 0.000 1.404 40 I CB -0.318 37.664 38.000 -0.029 0.000 1.071 40 I HN 0.158 nan 8.210 nan 0.000 0.419 41 F N 1.117 120.832 119.950 -0.392 0.000 2.084 41 F HA -0.240 4.295 4.527 0.013 0.000 0.296 41 F C 2.296 177.688 175.800 -0.680 0.000 1.111 41 F CA 1.651 59.210 58.000 -0.735 0.000 1.224 41 F CB -0.504 37.615 39.000 -1.468 0.000 0.991 41 F HN -0.059 nan 8.300 nan 0.000 0.471 42 Y N 0.211 120.368 120.300 -0.238 0.000 2.293 42 Y HA -0.175 4.387 4.550 0.020 0.000 0.291 42 Y C 2.889 178.637 175.900 -0.254 0.000 1.137 42 Y CA 1.120 59.066 58.100 -0.256 0.000 1.202 42 Y CB -0.765 37.642 38.460 -0.088 0.000 0.990 42 Y HN 0.188 nan 8.280 nan 0.000 0.537 43 S N -1.091 114.573 115.700 -0.060 0.000 2.406 43 S HA -0.164 4.316 4.470 0.016 0.000 0.228 43 S C 1.923 176.440 174.600 -0.138 0.000 1.020 43 S CA 1.387 59.547 58.200 -0.067 0.000 0.965 43 S CB -0.966 62.214 63.200 -0.033 0.000 0.798 43 S HN 0.556 nan 8.310 nan 0.000 0.488 44 T N -0.533 113.882 114.554 -0.233 0.000 2.953 44 T HA 0.201 4.561 4.350 0.016 0.000 0.247 44 T C 1.804 176.321 174.700 -0.305 0.000 1.029 44 T CA 0.760 62.716 62.100 -0.240 0.000 1.144 44 T CB -0.789 67.936 68.868 -0.239 0.000 0.870 44 T HN 0.193 nan 8.240 nan 0.000 0.446 45 V N 1.781 121.369 119.914 -0.543 0.000 2.453 45 V HA 0.050 4.180 4.120 0.016 0.000 0.247 45 V C 2.451 178.348 176.094 -0.328 0.000 1.048 45 V CA 1.413 63.383 62.300 -0.551 0.000 1.049 45 V CB -0.457 30.628 31.823 -1.230 0.000 0.672 45 V HN 0.467 nan 8.190 nan 0.000 0.457 46 E N -0.187 119.840 120.200 -0.288 0.000 2.481 46 E HA 0.205 4.564 4.350 0.016 0.000 0.198 46 E C 1.564 178.099 176.600 -0.109 0.000 1.027 46 E CA 0.658 56.972 56.400 -0.144 0.000 0.900 46 E CB 0.555 30.203 29.700 -0.086 0.000 0.993 46 E HN 0.579 nan 8.360 nan 0.000 0.482 47 G N 2.104 110.833 108.800 -0.119 0.000 2.273 47 G HA2 -0.284 3.685 3.960 0.016 0.000 0.280 47 G HA3 -0.284 3.685 3.960 0.016 0.000 0.280 47 G C 0.147 175.009 174.900 -0.063 0.000 1.047 47 G CA 0.388 45.438 45.100 -0.084 0.000 0.869 47 G HN 0.176 nan 8.290 nan 0.000 0.502 48 L N -0.658 120.530 121.223 -0.059 0.000 2.344 48 L HA 0.552 4.902 4.340 0.016 0.000 0.272 48 L C 1.397 178.256 176.870 -0.018 0.000 1.035 48 L CA -1.194 53.626 54.840 -0.034 0.000 0.807 48 L CB 1.019 43.064 42.059 -0.024 0.000 1.237 48 L HN 0.136 nan 8.230 nan 0.000 0.442 49 R N 1.890 122.385 120.500 -0.009 0.000 2.694 49 R HA 0.072 4.422 4.340 0.016 0.000 0.268 49 R C -1.588 174.724 176.300 0.019 0.000 1.061 49 R CA -1.375 54.724 56.100 -0.002 0.000 1.133 49 R CB 0.238 30.536 30.300 -0.003 0.000 1.020 49 R HN 0.347 nan 8.270 nan 0.000 0.475 50 P HA -0.219 nan 4.420 nan 0.000 0.216 50 P C 1.198 178.536 177.300 0.064 0.000 1.153 50 P CA 1.068 64.192 63.100 0.039 0.000 0.858 50 P CB 0.055 31.771 31.700 0.026 0.000 0.789 51 I N -0.203 120.399 120.570 0.054 0.000 2.226 51 I HA -0.222 3.958 4.170 0.016 0.000 0.245 51 I C 1.304 177.486 176.117 0.110 0.000 1.100 51 I CA 1.950 63.293 61.300 0.072 0.000 1.374 51 I CB -0.842 37.183 38.000 0.042 0.000 1.057 51 I HN -0.168 nan 8.210 nan 0.000 0.413 52 D N 0.733 121.181 120.400 0.080 0.000 2.149 52 D HA -0.051 4.598 4.640 0.016 0.000 0.201 52 D C 2.261 178.674 176.300 0.187 0.000 0.972 52 D CA 1.432 55.495 54.000 0.106 0.000 0.835 52 D CB -0.348 40.473 40.800 0.034 0.000 0.966 52 D HN 0.476 nan 8.370 nan 0.000 0.476 53 A N 0.715 123.623 122.820 0.147 0.000 1.898 53 A HA -0.119 4.210 4.320 0.016 0.000 0.216 53 A C 2.112 179.846 177.584 0.249 0.000 1.181 53 A CA 0.953 53.108 52.037 0.195 0.000 0.620 53 A CB -0.611 18.490 19.000 0.168 0.000 0.819 53 A HN 0.249 nan 8.150 nan 0.000 0.442 54 L N -1.655 119.687 121.223 0.198 0.000 2.056 54 L HA -0.091 4.258 4.340 0.016 0.000 0.207 54 L C 2.279 179.250 176.870 0.168 0.000 1.078 54 L CA 2.333 57.276 54.840 0.171 0.000 0.749 54 L CB -1.016 41.117 42.059 0.124 0.000 0.901 54 L HN 0.505 nan 8.230 nan 0.000 0.433 55 Y N -0.686 119.662 120.300 0.080 0.000 2.128 55 Y HA -0.335 4.223 4.550 0.014 0.000 0.284 55 Y C 2.366 178.293 175.900 0.045 0.000 1.154 55 Y CA 2.207 60.340 58.100 0.054 0.000 1.149 55 Y CB -0.655 37.837 38.460 0.053 0.000 0.976 55 Y HN 0.303 nan 8.280 nan 0.000 0.505 56 F N 0.246 120.259 119.950 0.104 0.000 2.134 56 F HA -0.199 4.333 4.527 0.008 0.000 0.299 56 F C 2.430 178.147 175.800 -0.137 0.000 1.097 56 F CA 1.978 59.938 58.000 -0.067 0.000 1.264 56 F CB -0.667 38.210 39.000 -0.206 0.000 1.001 56 F HN -0.001 nan 8.300 nan 0.000 0.479 57 S N -0.176 115.562 115.700 0.063 0.000 2.368 57 S HA -0.170 4.310 4.470 0.016 0.000 0.225 57 S C 2.184 176.775 174.600 -0.016 0.000 1.030 57 S CA 1.368 59.680 58.200 0.186 0.000 0.999 57 S CB -0.632 62.798 63.200 0.383 0.000 0.844 57 S HN 0.253 nan 8.310 nan 0.000 0.459 58 V N 2.166 122.012 119.914 -0.113 0.000 2.295 58 V HA -0.154 3.975 4.120 0.016 0.000 0.246 58 V C 2.492 178.410 176.094 -0.294 0.000 1.049 58 V CA 1.843 64.026 62.300 -0.195 0.000 1.024 58 V CB -0.920 30.785 31.823 -0.196 0.000 0.648 58 V HN 0.575 nan 8.190 nan 0.000 0.447 59 V N -2.669 116.979 119.914 -0.442 0.000 2.759 59 V HA -0.158 3.971 4.120 0.016 0.000 0.256 59 V C 2.088 177.972 176.094 -0.349 0.000 1.080 59 V CA 2.208 64.259 62.300 -0.415 0.000 1.101 59 V CB -1.231 30.282 31.823 -0.517 0.000 0.698 59 V HN 0.529 nan 8.190 nan 0.000 0.477 60 T N 1.360 115.656 114.554 -0.431 0.000 2.698 60 T HA 0.108 4.468 4.350 0.016 0.000 0.260 60 T C 1.849 176.419 174.700 -0.216 0.000 1.044 60 T CA 1.873 63.749 62.100 -0.373 0.000 1.149 60 T CB -0.335 68.261 68.868 -0.453 0.000 0.864 60 T HN 0.413 nan 8.240 nan 0.000 0.419 61 L N 1.536 122.632 121.223 -0.211 0.000 2.275 61 L HA -0.032 4.317 4.340 0.016 0.000 0.215 61 L C 2.677 179.473 176.870 -0.123 0.000 1.119 61 L CA 1.272 55.987 54.840 -0.208 0.000 0.790 61 L CB -0.888 40.992 42.059 -0.298 0.000 0.919 61 L HN 0.455 nan 8.230 nan 0.000 0.443 62 T N -5.217 109.248 114.554 -0.149 0.000 3.107 62 T HA -0.014 4.346 4.350 0.016 0.000 0.249 62 T C 1.209 176.001 174.700 0.153 0.000 1.096 62 T CA 0.697 62.724 62.100 -0.121 0.000 1.012 62 T CB -0.137 68.614 68.868 -0.195 0.000 0.977 62 T HN 0.449 nan 8.240 nan 0.000 0.527 63 T N -1.409 113.171 114.554 0.044 0.000 6.157 63 T HA -0.264 4.095 4.350 0.016 0.000 0.281 63 T C 1.109 175.797 174.700 -0.020 0.000 2.039 63 T CA 0.749 62.855 62.100 0.009 0.000 3.312 63 T CB -2.737 66.154 68.868 0.037 0.000 1.589 63 T HN 0.354 nan 8.240 nan 0.000 1.129 64 V N 1.509 121.395 119.914 -0.047 0.000 2.343 64 V HA 0.198 4.328 4.120 0.016 0.000 0.247 64 V C 2.788 178.844 176.094 -0.062 0.000 1.051 64 V CA 2.232 64.501 62.300 -0.051 0.000 1.036 64 V CB -1.440 30.334 31.823 -0.081 0.000 0.654 64 V HN 1.888 nan 8.190 nan 0.000 0.451 65 G N 0.674 109.406 108.800 -0.113 0.000 2.283 65 G HA2 -0.310 3.660 3.960 0.016 0.000 0.280 65 G HA3 -0.310 3.660 3.960 0.016 0.000 0.280 65 G C 0.033 174.918 174.900 -0.026 0.000 1.029 65 G CA 0.520 45.562 45.100 -0.097 0.000 0.840 65 G HN 0.633 nan 8.290 nan 0.000 0.505 66 E N 0.517 120.717 120.200 0.000 0.000 1.979 66 E HA 0.435 4.795 4.350 0.016 0.000 0.285 66 E C 0.417 177.126 176.600 0.181 0.000 1.188 66 E CA 0.512 56.966 56.400 0.091 0.000 1.214 66 E CB 0.461 30.236 29.700 0.126 0.000 1.210 66 E HN 0.276 nan 8.360 nan 0.000 0.477 67 T N 0.997 115.638 114.554 0.146 0.000 2.907 67 T HA 0.277 4.637 4.350 0.016 0.000 0.344 67 T C -2.754 172.060 174.700 0.190 0.000 1.675 67 T CA -1.420 60.808 62.100 0.213 0.000 1.076 67 T CB 1.045 70.123 68.868 0.351 0.000 1.483 67 T HN -0.010 nan 8.240 nan 0.000 0.487 68 P HA 0.440 nan 4.420 nan 0.000 0.274 68 P C -2.404 175.012 177.300 0.192 0.000 1.237 68 P CA -1.020 62.161 63.100 0.136 0.000 0.793 68 P CB 0.109 31.858 31.700 0.083 0.000 0.977 69 P HA 0.216 nan 4.420 nan 0.000 0.273 69 P C -2.567 174.783 177.300 0.084 0.000 1.250 69 P CA -1.216 61.992 63.100 0.181 0.000 0.793 69 P CB -0.682 31.100 31.700 0.138 0.000 1.011 70 P HA 0.109 nan 4.420 nan 0.000 0.270 70 P C 0.906 178.227 177.300 0.035 0.000 1.223 70 P CA 0.016 63.104 63.100 -0.019 0.000 0.785 70 P CB 0.344 32.102 31.700 0.097 0.000 0.923 71 Q N -0.205 119.604 119.800 0.015 0.000 2.200 71 Q HA 0.027 4.377 4.340 0.016 0.000 0.197 71 Q C 0.771 176.804 176.000 0.055 0.000 0.953 71 Q CA 1.134 56.955 55.803 0.030 0.000 0.851 71 Q CB -1.117 27.625 28.738 0.007 0.000 0.938 71 Q HN 0.620 nan 8.270 nan 0.000 0.488 72 T N -0.429 114.164 114.554 0.065 0.000 2.898 72 T HA 0.113 4.473 4.350 0.016 0.000 0.301 72 T C 0.298 175.089 174.700 0.151 0.000 1.049 72 T CA -0.272 61.888 62.100 0.100 0.000 1.095 72 T CB 0.823 69.757 68.868 0.110 0.000 0.976 72 T HN -0.085 nan 8.240 nan 0.000 0.539 73 D N 0.151 120.646 120.400 0.159 0.000 2.219 73 D HA 0.032 4.682 4.640 0.016 0.000 0.205 73 D C 1.313 177.786 176.300 0.288 0.000 0.970 73 D CA 0.821 54.929 54.000 0.180 0.000 0.851 73 D CB -0.275 40.605 40.800 0.134 0.000 0.943 73 D HN 0.685 nan 8.370 nan 0.000 0.488 74 F N 0.937 120.956 119.950 0.115 0.000 2.146 74 F HA -0.085 4.451 4.527 0.015 0.000 0.298 74 F C 2.341 178.321 175.800 0.301 0.000 1.096 74 F CA 1.002 59.106 58.000 0.173 0.000 1.275 74 F CB 0.040 39.111 39.000 0.119 0.000 1.008 74 F HN 0.030 nan 8.300 nan 0.000 0.480 75 G N 0.307 109.279 108.800 0.286 0.000 2.422 75 G HA2 -0.256 3.714 3.960 0.016 0.000 0.218 75 G HA3 -0.256 3.714 3.960 0.016 0.000 0.218 75 G C 1.573 176.668 174.900 0.325 0.000 1.146 75 G CA 0.715 45.997 45.100 0.303 0.000 0.769 75 G HN 0.291 nan 8.290 nan 0.000 0.547 76 K N 0.124 120.681 120.400 0.263 0.000 2.057 76 K HA 0.013 4.343 4.320 0.016 0.000 0.206 76 K C 2.447 179.177 176.600 0.216 0.000 1.050 76 K CA 1.132 57.560 56.287 0.235 0.000 0.935 76 K CB -0.243 32.367 32.500 0.184 0.000 0.715 76 K HN 0.418 nan 8.250 nan 0.000 0.439 77 I N 0.157 120.856 120.570 0.216 0.000 2.315 77 I HA -0.187 3.993 4.170 0.016 0.000 0.248 77 I C 1.876 178.065 176.117 0.121 0.000 1.117 77 I CA 1.565 62.972 61.300 0.177 0.000 1.404 77 I CB -0.824 37.301 38.000 0.209 0.000 1.071 77 I HN 0.053 nan 8.210 nan 0.000 0.419 78 F N 2.794 122.684 119.950 -0.101 0.000 2.146 78 F HA -0.164 4.372 4.527 0.014 0.000 0.298 78 F C 2.375 178.086 175.800 -0.149 0.000 1.096 78 F CA 2.406 60.185 58.000 -0.368 0.000 1.275 78 F CB -0.647 37.659 39.000 -1.156 0.000 1.008 78 F HN 0.051 nan 8.300 nan 0.000 0.480 79 T N 1.602 116.277 114.554 0.201 0.000 2.720 79 T HA -0.194 4.165 4.350 0.016 0.000 0.268 79 T C 2.127 176.916 174.700 0.148 0.000 1.037 79 T CA 1.943 64.231 62.100 0.313 0.000 1.144 79 T CB -0.475 68.666 68.868 0.456 0.000 0.864 79 T HN 0.292 nan 8.240 nan 0.000 0.444 80 I N 0.656 121.300 120.570 0.123 0.000 2.179 80 I HA -0.154 4.025 4.170 0.016 0.000 0.242 80 I C 2.240 178.454 176.117 0.161 0.000 1.088 80 I CA 1.338 62.725 61.300 0.145 0.000 1.357 80 I CB -0.363 37.735 38.000 0.164 0.000 1.051 80 I HN 0.218 nan 8.210 nan 0.000 0.409 81 L N -0.861 120.382 121.223 0.032 0.000 2.072 81 L HA -0.231 4.119 4.340 0.016 0.000 0.205 81 L C 2.640 179.469 176.870 -0.067 0.000 1.079 81 L CA 1.408 56.243 54.840 -0.009 0.000 0.752 81 L CB -0.811 41.174 42.059 -0.124 0.000 0.906 81 L HN 0.240 nan 8.230 nan 0.000 0.436 82 Y N 0.875 120.916 120.300 -0.431 0.000 2.165 82 Y HA -0.283 4.276 4.550 0.014 0.000 0.286 82 Y C 2.531 178.316 175.900 -0.192 0.000 1.155 82 Y CA 1.464 59.297 58.100 -0.444 0.000 1.164 82 Y CB 0.057 38.157 38.460 -0.600 0.000 0.978 82 Y HN 0.011 nan 8.280 nan 0.000 0.513 83 I N -0.900 119.605 120.570 -0.108 0.000 2.142 83 I HA -0.351 3.829 4.170 0.016 0.000 0.240 83 I C 1.893 177.841 176.117 -0.280 0.000 1.078 83 I CA 1.470 62.625 61.300 -0.241 0.000 1.343 83 I CB -0.501 37.341 38.000 -0.264 0.000 1.046 83 I HN 0.158 nan 8.210 nan 0.000 0.405 84 F N 0.718 120.610 119.950 -0.097 0.000 2.216 84 F HA -0.173 4.364 4.527 0.017 0.000 0.300 84 F C 2.276 178.020 175.800 -0.094 0.000 1.085 84 F CA 1.605 59.557 58.000 -0.080 0.000 1.326 84 F CB -0.450 38.514 39.000 -0.061 0.000 1.027 84 F HN 0.102 nan 8.300 nan 0.000 0.497 85 I N -3.045 117.547 120.570 0.036 0.000 3.226 85 I HA 0.274 4.454 4.170 0.016 0.000 0.277 85 I C 2.028 178.082 176.117 -0.105 0.000 1.243 85 I CA 1.242 62.528 61.300 -0.023 0.000 1.459 85 I CB -0.589 37.389 38.000 -0.036 0.000 1.093 85 I HN 0.003 nan 8.210 nan 0.000 0.453 86 G N 1.245 109.914 108.800 -0.219 0.000 2.673 86 G HA2 0.176 4.146 3.960 0.016 0.000 0.208 86 G HA3 0.176 4.146 3.960 0.016 0.000 0.208 86 G C 1.543 176.328 174.900 -0.191 0.000 1.128 86 G CA 0.143 45.065 45.100 -0.298 0.000 0.805 86 G HN 0.341 nan 8.290 nan 0.000 0.526 87 I N 1.658 122.145 120.570 -0.138 0.000 2.163 87 I HA -0.152 4.028 4.170 0.016 0.000 0.243 87 I C 3.031 179.228 176.117 0.134 0.000 1.085 87 I CA 1.259 62.572 61.300 0.021 0.000 1.347 87 I CB -0.381 37.612 38.000 -0.011 0.000 1.044 87 I HN 0.242 nan 8.210 nan 0.000 0.408 88 G N 1.182 110.014 108.800 0.054 0.000 2.459 88 G HA2 -0.297 3.673 3.960 0.016 0.000 0.217 88 G HA3 -0.297 3.673 3.960 0.016 0.000 0.217 88 G C 1.639 176.590 174.900 0.085 0.000 1.183 88 G CA 0.958 46.103 45.100 0.075 0.000 0.776 88 G HN 0.300 nan 8.290 nan 0.000 0.552 89 L N 0.796 122.036 121.223 0.027 0.000 1.994 89 L HA -0.031 4.318 4.340 0.016 0.000 0.208 89 L C 2.889 179.778 176.870 0.031 0.000 1.071 89 L CA 1.700 56.549 54.840 0.015 0.000 0.745 89 L CB -0.749 41.283 42.059 -0.046 0.000 0.892 89 L HN 0.078 nan 8.230 nan 0.000 0.431 90 V N -0.530 119.361 119.914 -0.039 0.000 2.332 90 V HA -0.293 3.836 4.120 0.016 0.000 0.248 90 V C 2.337 178.365 176.094 -0.109 0.000 1.055 90 V CA 2.148 64.385 62.300 -0.106 0.000 1.038 90 V CB -0.771 30.895 31.823 -0.262 0.000 0.651 90 V HN 0.401 nan 8.190 nan 0.000 0.450 91 F N 0.924 120.903 119.950 0.049 0.000 2.367 91 F HA 0.102 4.638 4.527 0.014 0.000 0.298 91 F C 2.284 178.141 175.800 0.095 0.000 1.094 91 F CA 1.108 59.143 58.000 0.059 0.000 1.409 91 F CB -0.895 38.109 39.000 0.006 0.000 1.064 91 F HN 0.186 nan 8.300 nan 0.000 0.528 92 G N -0.644 108.291 108.800 0.226 0.000 2.408 92 G HA2 -0.295 3.674 3.960 0.016 0.000 0.217 92 G HA3 -0.295 3.674 3.960 0.016 0.000 0.217 92 G C 1.640 176.673 174.900 0.222 0.000 1.150 92 G CA 0.577 45.795 45.100 0.196 0.000 0.776 92 G HN 0.402 nan 8.290 nan 0.000 0.542 93 F N 1.189 121.173 119.950 0.057 0.000 2.113 93 F HA 0.061 4.597 4.527 0.015 0.000 0.297 93 F C 2.419 178.276 175.800 0.096 0.000 1.103 93 F CA 1.096 59.124 58.000 0.046 0.000 1.248 93 F CB -0.071 38.905 39.000 -0.039 0.000 0.999 93 F HN 0.073 nan 8.300 nan 0.000 0.475 94 I N -0.016 120.515 120.570 -0.066 0.000 2.208 94 I HA -0.346 3.834 4.170 0.016 0.000 0.245 94 I C 2.456 178.524 176.117 -0.081 0.000 1.097 94 I CA 1.857 63.062 61.300 -0.159 0.000 1.363 94 I CB -0.722 37.240 38.000 -0.064 0.000 1.051 94 I HN 0.285 nan 8.210 nan 0.000 0.413 95 H N 1.443 120.499 119.070 -0.024 0.000 2.293 95 H HA -0.144 4.421 4.556 0.016 0.000 0.300 95 H C 2.211 177.520 175.328 -0.032 0.000 1.082 95 H CA 1.698 57.747 56.048 0.002 0.000 1.308 95 H CB 0.116 29.907 29.762 0.049 0.000 1.375 95 H HN -0.047 nan 8.280 nan 0.000 0.495 96 K N 0.098 120.464 120.400 -0.057 0.000 2.097 96 K HA -0.115 4.215 4.320 0.016 0.000 0.206 96 K C 2.276 178.809 176.600 -0.111 0.000 1.049 96 K CA 1.073 57.328 56.287 -0.053 0.000 0.933 96 K CB -0.614 31.973 32.500 0.146 0.000 0.717 96 K HN 0.309 nan 8.250 nan 0.000 0.442 97 L N 0.973 122.082 121.223 -0.190 0.000 2.046 97 L HA -0.124 4.226 4.340 0.016 0.000 0.208 97 L C 2.158 178.878 176.870 -0.250 0.000 1.077 97 L CA 2.077 56.778 54.840 -0.232 0.000 0.747 97 L CB -0.765 41.048 42.059 -0.411 0.000 0.896 97 L HN 0.112 nan 8.230 nan 0.000 0.432 98 A N -0.739 121.943 122.820 -0.229 0.000 1.873 98 A HA -0.123 4.207 4.320 0.016 0.000 0.215 98 A C 2.245 179.698 177.584 -0.217 0.000 1.186 98 A CA 2.425 54.346 52.037 -0.193 0.000 0.616 98 A CB -1.213 17.698 19.000 -0.148 0.000 0.823 98 A HN 0.525 nan 8.150 nan 0.000 0.442 99 V N -2.896 116.838 119.914 -0.302 0.000 2.725 99 V HA 0.028 4.157 4.120 0.016 0.000 0.247 99 V C 1.221 177.198 176.094 -0.196 0.000 1.058 99 V CA 1.764 63.911 62.300 -0.256 0.000 1.080 99 V CB -0.651 30.963 31.823 -0.348 0.000 0.713 99 V HN 0.471 nan 8.190 nan 0.000 0.465 100 N N -0.182 118.389 118.700 -0.214 0.000 2.205 100 N HA 0.257 5.006 4.740 0.016 0.000 0.201 100 N C 1.119 176.459 175.510 -0.284 0.000 1.128 100 N CA 0.896 53.827 53.050 -0.199 0.000 0.867 100 N CB 1.799 40.200 38.487 -0.143 0.000 0.996 100 N HN 0.512 nan 8.380 nan 0.000 0.503 101 V N 0.309 120.025 119.914 -0.330 0.000 3.161 101 V HA 0.039 4.168 4.120 0.016 0.000 0.221 101 V C 1.900 177.853 176.094 -0.235 0.000 1.296 101 V CA 0.297 62.377 62.300 -0.367 0.000 1.306 101 V CB 0.031 31.500 31.823 -0.590 0.000 1.171 101 V HN -0.036 nan 8.190 nan 0.000 0.513 102 Q N 0.052 119.730 119.800 -0.203 0.000 2.079 102 Q HA -0.164 4.186 4.340 0.016 0.000 0.200 102 Q C 2.197 178.130 176.000 -0.112 0.000 0.974 102 Q CA 1.737 57.458 55.803 -0.137 0.000 0.840 102 Q CB -0.190 28.480 28.738 -0.114 0.000 0.898 102 Q HN 0.456 nan 8.270 nan 0.000 0.430 103 L N 1.412 122.564 121.223 -0.119 0.000 1.989 103 L HA -0.099 4.251 4.340 0.016 0.000 0.211 103 L C -0.936 175.883 176.870 -0.085 0.000 1.071 103 L CA 2.064 56.848 54.840 -0.093 0.000 0.749 103 L CB -1.291 40.710 42.059 -0.096 0.000 0.890 103 L HN 0.027 nan 8.230 nan 0.000 0.431 104 P HA -0.150 nan 4.420 nan 0.000 0.216 104 P C 2.054 179.307 177.300 -0.079 0.000 1.150 104 P CA 1.768 64.817 63.100 -0.086 0.000 0.837 104 P CB -0.063 31.576 31.700 -0.102 0.000 0.786 105 S N -1.066 114.580 115.700 -0.090 0.000 2.368 105 S HA -0.130 4.350 4.470 0.016 0.000 0.225 105 S C 1.870 176.434 174.600 -0.059 0.000 1.030 105 S CA 1.025 59.179 58.200 -0.077 0.000 0.999 105 S CB -1.000 62.148 63.200 -0.087 0.000 0.844 105 S HN -0.047 nan 8.310 nan 0.000 0.459 106 I N 1.332 121.867 120.570 -0.058 0.000 2.226 106 I HA -0.175 4.004 4.170 0.016 0.000 0.245 106 I C 2.222 178.316 176.117 -0.039 0.000 1.100 106 I CA 1.086 62.359 61.300 -0.045 0.000 1.374 106 I CB -0.370 37.604 38.000 -0.044 0.000 1.057 106 I HN 0.324 nan 8.210 nan 0.000 0.413 107 L N 0.397 121.594 121.223 -0.043 0.000 2.046 107 L HA -0.216 4.133 4.340 0.016 0.000 0.208 107 L C 2.848 179.698 176.870 -0.033 0.000 1.077 107 L CA 1.809 56.627 54.840 -0.036 0.000 0.747 107 L CB -0.848 41.187 42.059 -0.039 0.000 0.896 107 L HN 0.378 nan 8.230 nan 0.000 0.432 108 S N -0.360 115.318 115.700 -0.038 0.000 2.382 108 S HA -0.144 4.335 4.470 0.016 0.000 0.228 108 S C 1.660 176.243 174.600 -0.028 0.000 1.027 108 S CA 1.214 59.394 58.200 -0.033 0.000 0.991 108 S CB -0.494 62.684 63.200 -0.038 0.000 0.823 108 S HN 0.427 nan 8.310 nan 0.000 0.469 109 N N 1.283 119.966 118.700 -0.029 0.000 2.515 109 N HA 0.199 4.949 4.740 0.016 0.000 0.185 109 N C 1.205 176.702 175.510 -0.021 0.000 1.109 109 N CA 0.497 53.532 53.050 -0.024 0.000 0.903 109 N CB -0.218 38.254 38.487 -0.025 0.000 0.969 109 N HN 0.474 nan 8.380 nan 0.000 0.450 110 L N 0.053 121.263 121.223 -0.021 0.000 2.590 110 L HA 0.184 4.534 4.340 0.016 0.000 0.227 110 L C 0.166 177.027 176.870 -0.016 0.000 1.099 110 L CA 0.015 54.844 54.840 -0.018 0.000 0.872 110 L CB 0.525 42.572 42.059 -0.019 0.000 1.088 110 L HN -0.185 nan 8.230 nan 0.000 0.479 111 V N 3.086 122.990 119.914 -0.017 0.000 2.521 111 V HA 0.101 4.231 4.120 0.016 0.000 0.286 111 V C -1.683 174.403 176.094 -0.013 0.000 1.034 111 V CA -1.139 61.151 62.300 -0.016 0.000 1.045 111 V CB 0.494 32.307 31.823 -0.017 0.000 0.974 111 V HN 0.104 nan 8.190 nan 0.000 0.480 112 P HA 0.346 nan 4.420 nan 0.000 0.276 112 P C -0.606 176.688 177.300 -0.010 0.000 1.235 112 P CA -0.245 62.849 63.100 -0.010 0.000 0.772 112 P CB 1.015 32.710 31.700 -0.009 0.000 0.871 113 R N 0.000 120.494 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.350 4.340 0.016 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 113 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535