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 3e8g_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.715 176.600 0.192 0.000 1.382 23 E CA 0.000 56.483 56.400 0.139 0.000 0.976 23 E CB 0.000 29.779 29.700 0.132 0.000 0.812 24 F N 2.900 122.908 119.950 0.098 0.000 2.161 24 F HA -0.137 4.391 4.527 0.002 0.000 0.300 24 F C 2.209 178.149 175.800 0.234 0.000 1.089 24 F CA 2.341 60.431 58.000 0.150 0.000 1.282 24 F CB 0.126 39.163 39.000 0.062 0.000 1.010 24 F HN 0.147 nan 8.300 nan 0.000 0.485 25 Q N -0.234 119.676 119.800 0.182 0.000 2.046 25 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 25 Q C 2.349 178.405 176.000 0.093 0.000 0.975 25 Q CA 1.955 57.829 55.803 0.118 0.000 0.836 25 Q CB -0.490 28.336 28.738 0.146 0.000 0.896 25 Q HN 0.364 nan 8.270 nan 0.000 0.428 26 V N 1.324 121.285 119.914 0.078 0.000 2.295 26 V HA -0.264 3.857 4.120 0.001 0.000 0.246 26 V C 2.235 178.334 176.094 0.008 0.000 1.049 26 V CA 1.581 63.908 62.300 0.045 0.000 1.024 26 V CB -0.566 31.286 31.823 0.049 0.000 0.648 26 V HN 0.344 nan 8.190 nan 0.000 0.447 27 L N -1.221 120.025 121.223 0.039 0.000 2.131 27 L HA -0.187 4.153 4.340 0.001 0.000 0.210 27 L C 2.370 179.151 176.870 -0.149 0.000 1.092 27 L CA 1.680 56.544 54.840 0.039 0.000 0.759 27 L CB -0.571 41.621 42.059 0.222 0.000 0.903 27 L HN 0.383 nan 8.230 nan 0.000 0.435 28 F N 0.259 119.997 119.950 -0.353 0.000 2.075 28 F HA -0.194 4.333 4.527 0.001 0.000 0.297 28 F C 2.254 177.796 175.800 -0.430 0.000 1.113 28 F CA 1.615 59.245 58.000 -0.617 0.000 1.218 28 F CB -0.404 38.303 39.000 -0.488 0.000 0.984 28 F HN -0.263 nan 8.300 nan 0.000 0.472 29 V N 0.949 120.688 119.914 -0.292 0.000 2.343 29 V HA -0.312 3.808 4.120 0.001 0.000 0.247 29 V C 2.554 178.464 176.094 -0.307 0.000 1.051 29 V CA 2.031 64.149 62.300 -0.304 0.000 1.036 29 V CB -0.815 30.959 31.823 -0.082 0.000 0.654 29 V HN 0.394 nan 8.190 nan 0.000 0.451 30 L N -0.377 120.709 121.223 -0.229 0.000 2.083 30 L HA -0.187 4.153 4.340 0.001 0.000 0.209 30 L C 2.610 179.331 176.870 -0.249 0.000 1.083 30 L CA 1.951 56.682 54.840 -0.182 0.000 0.752 30 L CB -0.951 41.040 42.059 -0.113 0.000 0.899 30 L HN 0.357 nan 8.230 nan 0.000 0.433 31 T N -0.030 114.284 114.554 -0.400 0.000 2.777 31 T HA -0.095 4.256 4.350 0.001 0.000 0.266 31 T C 1.971 176.426 174.700 -0.408 0.000 1.040 31 T CA 0.941 62.774 62.100 -0.446 0.000 1.141 31 T CB -0.017 68.396 68.868 -0.758 0.000 0.868 31 T HN 0.075 nan 8.240 nan 0.000 0.444 32 I N 1.313 121.560 120.570 -0.538 0.000 2.163 32 I HA -0.104 4.066 4.170 0.001 0.000 0.243 32 I C 2.367 178.348 176.117 -0.227 0.000 1.085 32 I CA 1.353 62.394 61.300 -0.433 0.000 1.347 32 I CB -1.356 36.305 38.000 -0.565 0.000 1.044 32 I HN 0.275 nan 8.210 nan 0.000 0.408 33 L N 0.082 121.189 121.223 -0.193 0.000 2.046 33 L HA -0.218 4.123 4.340 0.001 0.000 0.208 33 L C 2.584 179.437 176.870 -0.027 0.000 1.077 33 L CA 1.585 56.369 54.840 -0.092 0.000 0.747 33 L CB -0.998 41.015 42.059 -0.078 0.000 0.896 33 L HN 0.241 nan 8.230 nan 0.000 0.432 34 T N 0.230 114.762 114.554 -0.037 0.000 2.708 34 T HA -0.155 4.195 4.350 0.001 0.000 0.266 34 T C 1.960 176.768 174.700 0.180 0.000 1.037 34 T CA 1.232 63.371 62.100 0.065 0.000 1.146 34 T CB -0.231 68.615 68.868 -0.037 0.000 0.865 34 T HN 0.196 nan 8.240 nan 0.000 0.435 35 L N 0.132 121.393 121.223 0.063 0.000 2.141 35 L HA 0.024 4.365 4.340 0.001 0.000 0.209 35 L C 2.431 179.361 176.870 0.100 0.000 1.094 35 L CA 0.966 55.873 54.840 0.111 0.000 0.763 35 L CB -0.539 41.516 42.059 -0.008 0.000 0.908 35 L HN 0.272 nan 8.230 nan 0.000 0.437 36 I N -0.920 119.670 120.570 0.035 0.000 2.226 36 I HA -0.310 3.861 4.170 0.001 0.000 0.245 36 I C 2.846 178.991 176.117 0.047 0.000 1.100 36 I CA 1.310 62.625 61.300 0.023 0.000 1.374 36 I CB -0.268 37.726 38.000 -0.010 0.000 1.057 36 I HN 0.216 nan 8.210 nan 0.000 0.413 37 S N 0.792 116.539 115.700 0.078 0.000 2.359 37 S HA -0.166 4.305 4.470 0.001 0.000 0.224 37 S C 2.117 176.737 174.600 0.032 0.000 1.035 37 S CA 1.816 60.065 58.200 0.082 0.000 1.018 37 S CB -0.665 62.629 63.200 0.156 0.000 0.876 37 S HN 0.562 nan 8.310 nan 0.000 0.448 38 G N 0.072 108.911 108.800 0.065 0.000 2.402 38 G HA2 -0.136 3.824 3.960 0.001 0.000 0.216 38 G HA3 -0.136 3.824 3.960 0.001 0.000 0.216 38 G C 1.520 176.495 174.900 0.125 0.000 1.162 38 G CA 1.418 46.490 45.100 -0.046 0.000 0.777 38 G HN 0.558 nan 8.290 nan 0.000 0.539 39 T N 1.465 116.103 114.554 0.139 0.000 2.684 39 T HA -0.097 4.253 4.350 0.001 0.000 0.267 39 T C 2.371 177.085 174.700 0.023 0.000 1.036 39 T CA 1.160 63.327 62.100 0.113 0.000 1.148 39 T CB -0.174 68.736 68.868 0.071 0.000 0.863 39 T HN 0.253 nan 8.240 nan 0.000 0.436 40 I N 0.083 120.638 120.570 -0.025 0.000 2.179 40 I HA -0.116 4.054 4.170 0.001 0.000 0.242 40 I C 2.141 178.142 176.117 -0.193 0.000 1.088 40 I CA 1.314 62.564 61.300 -0.083 0.000 1.357 40 I CB -0.419 37.546 38.000 -0.059 0.000 1.051 40 I HN 0.143 nan 8.210 nan 0.000 0.409 41 F N 1.414 121.096 119.950 -0.447 0.000 2.046 41 F HA -0.316 4.211 4.527 -0.001 0.000 0.297 41 F C 2.403 177.791 175.800 -0.686 0.000 1.123 41 F CA 1.802 59.328 58.000 -0.789 0.000 1.199 41 F CB -0.717 37.334 39.000 -1.583 0.000 0.972 41 F HN -0.027 nan 8.300 nan 0.000 0.474 42 Y N 0.324 120.436 120.300 -0.313 0.000 2.274 42 Y HA -0.213 4.339 4.550 0.003 0.000 0.290 42 Y C 2.915 178.620 175.900 -0.325 0.000 1.145 42 Y CA 1.243 59.166 58.100 -0.295 0.000 1.203 42 Y CB -0.819 37.626 38.460 -0.025 0.000 0.984 42 Y HN 0.214 nan 8.280 nan 0.000 0.533 43 S N -1.653 113.971 115.700 -0.127 0.000 2.428 43 S HA -0.127 4.344 4.470 0.001 0.000 0.230 43 S C 1.754 176.235 174.600 -0.197 0.000 1.014 43 S CA 1.444 59.562 58.200 -0.136 0.000 0.957 43 S CB -0.674 62.472 63.200 -0.090 0.000 0.784 43 S HN 0.333 nan 8.310 nan 0.000 0.499 44 T N 1.846 116.223 114.554 -0.296 0.000 2.866 44 T HA 0.162 4.512 4.350 0.001 0.000 0.250 44 T C 1.926 176.408 174.700 -0.364 0.000 1.033 44 T CA 1.090 63.011 62.100 -0.298 0.000 1.145 44 T CB -0.360 68.329 68.868 -0.300 0.000 0.866 44 T HN 0.253 nan 8.240 nan 0.000 0.434 45 V N 1.591 121.116 119.914 -0.648 0.000 2.407 45 V HA 0.017 4.138 4.120 0.001 0.000 0.245 45 V C 2.246 178.122 176.094 -0.364 0.000 1.041 45 V CA 1.271 63.194 62.300 -0.628 0.000 1.040 45 V CB -0.314 30.729 31.823 -1.300 0.000 0.671 45 V HN 0.374 nan 8.190 nan 0.000 0.455 46 E N -0.061 119.947 120.200 -0.320 0.000 2.474 46 E HA 0.179 4.530 4.350 0.001 0.000 0.195 46 E C 1.652 178.203 176.600 -0.081 0.000 1.039 46 E CA 0.710 57.068 56.400 -0.071 0.000 0.881 46 E CB 0.403 30.186 29.700 0.138 0.000 0.970 46 E HN 0.596 nan 8.360 nan 0.000 0.486 47 G N 2.072 110.787 108.800 -0.142 0.000 2.249 47 G HA2 -0.290 3.670 3.960 0.001 0.000 0.273 47 G HA3 -0.290 3.670 3.960 0.001 0.000 0.273 47 G C 0.219 175.041 174.900 -0.130 0.000 1.036 47 G CA 0.333 45.362 45.100 -0.118 0.000 0.824 47 G HN 0.187 nan 8.290 nan 0.000 0.504 48 L N -0.641 120.482 121.223 -0.168 0.000 2.399 48 L HA 0.469 4.809 4.340 0.001 0.000 0.266 48 L C 1.498 178.288 176.870 -0.132 0.000 1.114 48 L CA -1.027 53.690 54.840 -0.204 0.000 0.804 48 L CB 0.677 42.551 42.059 -0.308 0.000 1.146 48 L HN 0.156 nan 8.230 nan 0.000 0.451 49 R N 2.118 122.547 120.500 -0.120 0.000 2.623 49 R HA 0.024 4.364 4.340 0.001 0.000 0.271 49 R C -1.547 174.717 176.300 -0.060 0.000 1.043 49 R CA -1.241 54.811 56.100 -0.079 0.000 1.083 49 R CB 0.171 30.428 30.300 -0.071 0.000 0.974 49 R HN 0.362 nan 8.270 nan 0.000 0.436 50 P HA -0.253 nan 4.420 nan 0.000 0.217 50 P C 1.130 178.435 177.300 0.008 0.000 1.158 50 P CA 1.151 64.242 63.100 -0.015 0.000 0.887 50 P CB 0.058 31.749 31.700 -0.014 0.000 0.792 51 I N -0.405 120.168 120.570 0.004 0.000 2.286 51 I HA -0.206 3.965 4.170 0.001 0.000 0.248 51 I C 1.341 177.489 176.117 0.052 0.000 1.115 51 I CA 1.864 63.182 61.300 0.029 0.000 1.392 51 I CB -0.861 37.147 38.000 0.013 0.000 1.065 51 I HN -0.153 nan 8.210 nan 0.000 0.418 52 D N 0.667 121.066 120.400 -0.002 0.000 2.183 52 D HA -0.045 4.596 4.640 0.001 0.000 0.203 52 D C 2.244 178.562 176.300 0.030 0.000 0.969 52 D CA 1.337 55.327 54.000 -0.015 0.000 0.842 52 D CB -0.180 40.536 40.800 -0.140 0.000 0.957 52 D HN 0.476 nan 8.370 nan 0.000 0.484 53 A N 0.788 123.619 122.820 0.017 0.000 1.930 53 A HA -0.119 4.201 4.320 0.001 0.000 0.217 53 A C 2.135 179.831 177.584 0.188 0.000 1.175 53 A CA 0.858 52.953 52.037 0.097 0.000 0.627 53 A CB -0.562 18.500 19.000 0.105 0.000 0.815 53 A HN 0.242 nan 8.150 nan 0.000 0.443 54 L N -1.765 119.546 121.223 0.146 0.000 2.056 54 L HA -0.077 4.263 4.340 0.001 0.000 0.207 54 L C 2.257 179.210 176.870 0.138 0.000 1.078 54 L CA 2.183 57.106 54.840 0.139 0.000 0.749 54 L CB -0.875 41.243 42.059 0.097 0.000 0.901 54 L HN 0.501 nan 8.230 nan 0.000 0.433 55 Y N -0.905 119.427 120.300 0.054 0.000 2.145 55 Y HA -0.317 4.233 4.550 0.001 0.000 0.286 55 Y C 2.356 178.298 175.900 0.070 0.000 1.145 55 Y CA 2.169 60.299 58.100 0.049 0.000 1.148 55 Y CB -0.558 37.925 38.460 0.038 0.000 0.981 55 Y HN 0.286 nan 8.280 nan 0.000 0.507 56 F N 0.314 120.308 119.950 0.072 0.000 2.134 56 F HA -0.194 4.333 4.527 0.000 0.000 0.299 56 F C 2.441 178.204 175.800 -0.061 0.000 1.097 56 F CA 1.898 59.873 58.000 -0.041 0.000 1.264 56 F CB -0.773 38.107 39.000 -0.200 0.000 1.001 56 F HN -0.004 nan 8.300 nan 0.000 0.479 57 S N -0.236 115.472 115.700 0.014 0.000 2.368 57 S HA -0.168 4.302 4.470 0.001 0.000 0.225 57 S C 2.234 176.827 174.600 -0.011 0.000 1.030 57 S CA 1.395 59.699 58.200 0.174 0.000 0.999 57 S CB -0.657 62.776 63.200 0.388 0.000 0.844 57 S HN 0.245 nan 8.310 nan 0.000 0.459 58 V N 2.140 121.993 119.914 -0.101 0.000 2.261 58 V HA -0.153 3.967 4.120 0.001 0.000 0.246 58 V C 2.527 178.459 176.094 -0.270 0.000 1.047 58 V CA 1.829 64.020 62.300 -0.182 0.000 1.015 58 V CB -0.976 30.729 31.823 -0.196 0.000 0.642 58 V HN 0.577 nan 8.190 nan 0.000 0.446 59 V N -2.502 117.178 119.914 -0.389 0.000 2.626 59 V HA -0.171 3.950 4.120 0.001 0.000 0.252 59 V C 2.133 178.059 176.094 -0.279 0.000 1.067 59 V CA 2.313 64.408 62.300 -0.342 0.000 1.081 59 V CB -1.259 30.332 31.823 -0.386 0.000 0.686 59 V HN 0.527 nan 8.190 nan 0.000 0.468 60 T N 1.332 115.654 114.554 -0.386 0.000 2.732 60 T HA 0.074 4.424 4.350 0.001 0.000 0.261 60 T C 1.875 176.447 174.700 -0.213 0.000 1.040 60 T CA 1.972 63.857 62.100 -0.359 0.000 1.145 60 T CB -0.349 68.198 68.868 -0.536 0.000 0.866 60 T HN 0.416 nan 8.240 nan 0.000 0.427 61 L N 1.459 122.553 121.223 -0.215 0.000 2.201 61 L HA -0.037 4.304 4.340 0.001 0.000 0.212 61 L C 2.635 179.430 176.870 -0.125 0.000 1.105 61 L CA 1.317 56.030 54.840 -0.211 0.000 0.775 61 L CB -0.926 40.956 42.059 -0.296 0.000 0.913 61 L HN 0.452 nan 8.230 nan 0.000 0.440 62 T N -5.047 109.416 114.554 -0.151 0.000 3.107 62 T HA -0.008 4.343 4.350 0.001 0.000 0.249 62 T C 1.203 175.987 174.700 0.140 0.000 1.096 62 T CA 0.676 62.690 62.100 -0.144 0.000 1.012 62 T CB -0.193 68.543 68.868 -0.220 0.000 0.977 62 T HN 0.461 nan 8.240 nan 0.000 0.527 63 T N -1.396 113.192 114.554 0.056 0.000 6.885 63 T HA -0.273 4.077 4.350 0.001 0.000 0.286 63 T C 1.145 175.850 174.700 0.008 0.000 2.119 63 T CA 0.813 62.931 62.100 0.030 0.000 3.358 63 T CB -2.720 66.183 68.868 0.058 0.000 1.764 63 T HN 0.366 nan 8.240 nan 0.000 1.202 64 V N 1.530 121.436 119.914 -0.013 0.000 2.343 64 V HA 0.328 4.448 4.120 0.001 0.000 0.247 64 V C 2.305 178.393 176.094 -0.010 0.000 1.051 64 V CA 2.152 64.446 62.300 -0.011 0.000 1.036 64 V CB -1.525 30.273 31.823 -0.041 0.000 0.654 64 V HN 1.988 nan 8.190 nan 0.000 0.451 65 G N 0.091 108.863 108.800 -0.046 0.000 2.787 65 G HA2 -0.184 3.776 3.960 0.001 0.000 0.685 65 G HA3 -0.184 3.776 3.960 0.001 0.000 0.685 65 G C -0.822 174.122 174.900 0.073 0.000 1.437 65 G CA 0.015 45.110 45.100 -0.008 0.000 0.872 65 G HN 0.563 nan 8.290 nan 0.000 0.566 66 D N -0.637 119.872 120.400 0.182 0.000 2.375 66 D HA 0.610 5.250 4.640 0.001 0.000 0.247 66 D C 1.280 177.715 176.300 0.225 0.000 1.061 66 D CA 0.513 54.687 54.000 0.291 0.000 0.834 66 D CB 1.082 42.187 40.800 0.508 0.000 1.247 66 D HN 0.794 nan 8.370 nan 0.000 0.489 67 G N 2.657 111.563 108.800 0.177 0.000 2.920 67 G HA2 -0.103 3.857 3.960 0.001 0.000 0.208 67 G HA3 -0.103 3.857 3.960 0.001 0.000 0.208 67 G C 0.834 175.801 174.900 0.111 0.000 1.159 67 G CA 0.169 45.342 45.100 0.121 0.000 0.784 67 G HN 0.529 nan 8.290 nan 0.000 0.535 68 N N -1.659 117.129 118.700 0.147 0.000 2.503 68 N HA 0.218 4.959 4.740 0.001 0.000 0.210 68 N C -0.407 175.190 175.510 0.145 0.000 1.077 68 N CA -0.472 52.650 53.050 0.121 0.000 0.855 68 N CB 0.610 39.159 38.487 0.103 0.000 1.323 68 N HN 0.212 nan 8.380 nan 0.000 0.452 69 F N 1.263 121.230 119.950 0.029 0.000 2.443 69 F HA 0.612 5.139 4.527 0.000 0.000 0.335 69 F C -0.797 174.958 175.800 -0.076 0.000 1.104 69 F CA -0.534 57.422 58.000 -0.074 0.000 1.013 69 F CB 1.285 40.167 39.000 -0.197 0.000 1.136 69 F HN -0.271 nan 8.300 nan 0.000 0.470 70 S N 6.485 121.516 115.700 -1.115 0.000 2.547 70 S HA 0.463 4.934 4.470 0.001 0.000 0.281 70 S C -2.813 171.021 174.600 -1.275 0.000 1.118 70 S CA -1.264 56.467 58.200 -0.783 0.000 0.947 70 S CB 2.129 65.144 63.200 -0.308 0.000 1.053 70 S HN 0.447 nan 8.310 nan 0.000 0.482 71 P HA 0.046 nan 4.420 nan 0.000 0.264 71 P C -0.287 176.883 177.300 -0.216 0.000 1.183 71 P CA 0.249 63.161 63.100 -0.315 0.000 0.763 71 P CB 0.528 32.329 31.700 0.169 0.000 0.807 72 Q N 0.475 120.211 119.800 -0.107 0.000 2.391 72 Q HA 0.047 4.388 4.340 0.001 0.000 0.211 72 Q C 0.926 176.945 176.000 0.032 0.000 0.908 72 Q CA 0.617 56.392 55.803 -0.048 0.000 0.920 72 Q CB 0.026 28.752 28.738 -0.021 0.000 1.056 72 Q HN 0.601 nan 8.270 nan 0.000 0.523 73 T N -1.734 112.871 114.554 0.085 0.000 2.928 73 T HA 0.176 4.526 4.350 0.001 0.000 0.284 73 T C 0.327 175.134 174.700 0.178 0.000 1.008 73 T CA -0.728 61.447 62.100 0.124 0.000 1.057 73 T CB 1.547 70.502 68.868 0.144 0.000 1.018 73 T HN -0.201 nan 8.240 nan 0.000 0.493 74 D N 0.206 120.713 120.400 0.178 0.000 2.178 74 D HA -0.031 4.610 4.640 0.001 0.000 0.202 74 D C 1.395 177.885 176.300 0.317 0.000 0.974 74 D CA 0.880 54.996 54.000 0.194 0.000 0.841 74 D CB -0.286 40.596 40.800 0.136 0.000 0.953 74 D HN 0.674 nan 8.370 nan 0.000 0.478 75 F N 1.096 121.141 119.950 0.158 0.000 2.102 75 F HA -0.147 4.381 4.527 0.001 0.000 0.298 75 F C 2.263 178.295 175.800 0.386 0.000 1.105 75 F CA 1.076 59.214 58.000 0.230 0.000 1.239 75 F CB 0.082 39.202 39.000 0.199 0.000 0.991 75 F HN 0.010 nan 8.300 nan 0.000 0.474 76 G N 0.376 109.456 108.800 0.466 0.000 2.422 76 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 76 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 76 G C 1.554 176.728 174.900 0.457 0.000 1.146 76 G CA 0.766 46.168 45.100 0.503 0.000 0.769 76 G HN 0.298 nan 8.290 nan 0.000 0.547 77 K N -0.119 120.485 120.400 0.339 0.000 2.057 77 K HA 0.110 4.430 4.320 0.001 0.000 0.206 77 K C 2.416 179.175 176.600 0.264 0.000 1.050 77 K CA 0.835 57.286 56.287 0.273 0.000 0.935 77 K CB -0.203 32.412 32.500 0.190 0.000 0.715 77 K HN 0.309 nan 8.250 nan 0.000 0.439 78 I N 0.282 121.019 120.570 0.279 0.000 2.179 78 I HA -0.263 3.907 4.170 0.001 0.000 0.242 78 I C 2.234 178.473 176.117 0.203 0.000 1.088 78 I CA 1.126 62.567 61.300 0.234 0.000 1.357 78 I CB -0.251 37.901 38.000 0.253 0.000 1.051 78 I HN 0.075 nan 8.210 nan 0.000 0.409 79 F N 1.868 121.841 119.950 0.038 0.000 2.095 79 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 79 F C 2.561 178.304 175.800 -0.094 0.000 1.104 79 F CA 2.180 60.029 58.000 -0.251 0.000 1.232 79 F CB -0.601 37.734 39.000 -1.108 0.000 0.987 79 F HN -0.057 nan 8.300 nan 0.000 0.475 80 T N 1.613 116.319 114.554 0.253 0.000 2.720 80 T HA -0.209 4.141 4.350 0.001 0.000 0.268 80 T C 2.103 176.897 174.700 0.157 0.000 1.037 80 T CA 1.975 64.279 62.100 0.341 0.000 1.144 80 T CB -0.529 68.653 68.868 0.524 0.000 0.864 80 T HN 0.305 nan 8.240 nan 0.000 0.444 81 I N 0.661 121.318 120.570 0.145 0.000 2.163 81 I HA -0.168 4.003 4.170 0.001 0.000 0.243 81 I C 2.287 178.511 176.117 0.178 0.000 1.085 81 I CA 1.371 62.767 61.300 0.161 0.000 1.347 81 I CB -0.398 37.717 38.000 0.192 0.000 1.044 81 I HN 0.207 nan 8.210 nan 0.000 0.408 82 L N -0.833 120.427 121.223 0.061 0.000 2.056 82 L HA -0.243 4.098 4.340 0.001 0.000 0.207 82 L C 2.649 179.481 176.870 -0.064 0.000 1.078 82 L CA 1.482 56.330 54.840 0.014 0.000 0.749 82 L CB -0.812 41.192 42.059 -0.092 0.000 0.901 82 L HN 0.247 nan 8.230 nan 0.000 0.433 83 Y N 0.819 120.850 120.300 -0.450 0.000 2.165 83 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 83 Y C 2.518 178.299 175.900 -0.199 0.000 1.155 83 Y CA 1.489 59.311 58.100 -0.464 0.000 1.164 83 Y CB 0.050 38.129 38.460 -0.635 0.000 0.978 83 Y HN 0.027 nan 8.280 nan 0.000 0.513 84 I N -0.962 119.535 120.570 -0.123 0.000 2.142 84 I HA -0.346 3.825 4.170 0.001 0.000 0.240 84 I C 1.927 177.884 176.117 -0.267 0.000 1.078 84 I CA 1.439 62.591 61.300 -0.246 0.000 1.343 84 I CB -0.545 37.291 38.000 -0.273 0.000 1.046 84 I HN 0.145 nan 8.210 nan 0.000 0.405 85 F N 0.710 120.604 119.950 -0.093 0.000 2.161 85 F HA -0.197 4.330 4.527 0.001 0.000 0.300 85 F C 2.302 178.049 175.800 -0.089 0.000 1.089 85 F CA 1.529 59.483 58.000 -0.076 0.000 1.282 85 F CB -0.434 38.532 39.000 -0.058 0.000 1.010 85 F HN -0.007 nan 8.300 nan 0.000 0.485 86 I N -1.417 119.182 120.570 0.047 0.000 2.703 86 I HA -0.043 4.127 4.170 0.001 0.000 0.259 86 I C 2.572 178.632 176.117 -0.095 0.000 1.151 86 I CA 1.101 62.391 61.300 -0.017 0.000 1.470 86 I CB -0.809 37.172 38.000 -0.031 0.000 1.112 86 I HN 0.125 nan 8.210 nan 0.000 0.437 87 G N 1.128 109.799 108.800 -0.216 0.000 2.492 87 G HA2 -0.002 3.958 3.960 0.001 0.000 0.214 87 G HA3 -0.002 3.958 3.960 0.001 0.000 0.214 87 G C 1.651 176.441 174.900 -0.184 0.000 1.147 87 G CA 0.065 44.989 45.100 -0.294 0.000 0.809 87 G HN 0.212 nan 8.290 nan 0.000 0.533 88 I N 1.570 122.063 120.570 -0.128 0.000 2.163 88 I HA -0.126 4.045 4.170 0.001 0.000 0.243 88 I C 3.087 179.286 176.117 0.137 0.000 1.085 88 I CA 1.186 62.508 61.300 0.036 0.000 1.347 88 I CB -0.944 37.071 38.000 0.025 0.000 1.044 88 I HN 0.206 nan 8.210 nan 0.000 0.408 89 G N 1.886 110.720 108.800 0.056 0.000 2.529 89 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 89 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 89 G C 1.681 176.634 174.900 0.088 0.000 1.177 89 G CA 1.278 46.420 45.100 0.069 0.000 0.773 89 G HN 0.317 nan 8.290 nan 0.000 0.573 90 L N 0.808 122.052 121.223 0.035 0.000 1.976 90 L HA -0.043 4.298 4.340 0.001 0.000 0.209 90 L C 2.941 179.840 176.870 0.049 0.000 1.071 90 L CA 1.806 56.661 54.840 0.026 0.000 0.746 90 L CB -0.863 41.175 42.059 -0.035 0.000 0.890 90 L HN 0.089 nan 8.230 nan 0.000 0.432 91 V N -0.381 119.523 119.914 -0.017 0.000 2.324 91 V HA -0.326 3.795 4.120 0.001 0.000 0.250 91 V C 2.378 178.433 176.094 -0.066 0.000 1.060 91 V CA 2.323 64.578 62.300 -0.075 0.000 1.042 91 V CB -0.849 30.841 31.823 -0.222 0.000 0.650 91 V HN 0.415 nan 8.190 nan 0.000 0.450 92 F N 0.869 120.848 119.950 0.049 0.000 2.456 92 F HA 0.115 4.643 4.527 0.001 0.000 0.298 92 F C 2.285 178.142 175.800 0.095 0.000 1.104 92 F CA 1.081 59.115 58.000 0.056 0.000 1.435 92 F CB -0.854 38.146 39.000 -0.001 0.000 1.078 92 F HN 0.185 nan 8.300 nan 0.000 0.546 93 G N -0.680 108.265 108.800 0.241 0.000 2.408 93 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 93 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 93 G C 1.616 176.663 174.900 0.245 0.000 1.150 93 G CA 0.563 45.792 45.100 0.215 0.000 0.776 93 G HN 0.410 nan 8.290 nan 0.000 0.542 94 F N 1.039 121.031 119.950 0.070 0.000 2.163 94 F HA 0.142 4.670 4.527 0.002 0.000 0.297 94 F C 2.378 178.234 175.800 0.094 0.000 1.094 94 F CA 0.894 58.923 58.000 0.048 0.000 1.290 94 F CB -0.007 38.969 39.000 -0.040 0.000 1.017 94 F HN 0.062 nan 8.300 nan 0.000 0.483 95 I N -0.078 120.456 120.570 -0.061 0.000 2.286 95 I HA -0.305 3.865 4.170 0.001 0.000 0.248 95 I C 2.396 178.481 176.117 -0.052 0.000 1.115 95 I CA 1.598 62.806 61.300 -0.153 0.000 1.392 95 I CB -0.682 37.266 38.000 -0.087 0.000 1.065 95 I HN 0.258 nan 8.210 nan 0.000 0.418 96 H N 1.829 120.889 119.070 -0.016 0.000 2.293 96 H HA -0.142 4.415 4.556 0.001 0.000 0.300 96 H C 2.078 177.395 175.328 -0.018 0.000 1.082 96 H CA 1.704 57.762 56.048 0.017 0.000 1.308 96 H CB 0.163 29.964 29.762 0.066 0.000 1.375 96 H HN -0.020 nan 8.280 nan 0.000 0.495 97 K N 0.186 120.534 120.400 -0.087 0.000 2.155 97 K HA -0.060 4.260 4.320 0.001 0.000 0.203 97 K C 2.290 178.825 176.600 -0.108 0.000 1.052 97 K CA 0.760 56.985 56.287 -0.104 0.000 0.948 97 K CB -0.723 31.831 32.500 0.090 0.000 0.728 97 K HN 0.301 nan 8.250 nan 0.000 0.448 98 L N 1.225 122.350 121.223 -0.164 0.000 2.042 98 L HA -0.101 4.239 4.340 0.001 0.000 0.210 98 L C 2.065 178.813 176.870 -0.204 0.000 1.076 98 L CA 2.088 56.818 54.840 -0.182 0.000 0.749 98 L CB -0.694 41.133 42.059 -0.386 0.000 0.893 98 L HN 0.143 nan 8.230 nan 0.000 0.432 99 A N -1.874 120.840 122.820 -0.176 0.000 2.030 99 A HA 0.083 4.404 4.320 0.001 0.000 0.215 99 A C 2.089 179.580 177.584 -0.156 0.000 1.164 99 A CA 1.190 53.144 52.037 -0.139 0.000 0.697 99 A CB -0.495 18.453 19.000 -0.087 0.000 0.827 99 A HN 0.296 nan 8.150 nan 0.000 0.457 100 V N 0.505 120.292 119.914 -0.213 0.000 2.500 100 V HA -0.062 4.059 4.120 0.001 0.000 0.243 100 V C 1.397 177.386 176.094 -0.176 0.000 1.039 100 V CA 1.518 63.689 62.300 -0.215 0.000 1.053 100 V CB -0.526 31.085 31.823 -0.353 0.000 0.695 100 V HN 0.521 nan 8.190 nan 0.000 0.463 101 N N -0.535 118.054 118.700 -0.185 0.000 2.230 101 N HA 0.140 4.880 4.740 0.001 0.000 0.202 101 N C 0.791 176.159 175.510 -0.237 0.000 1.119 101 N CA 0.435 53.386 53.050 -0.164 0.000 0.851 101 N CB 1.757 40.179 38.487 -0.109 0.000 0.990 101 N HN 0.369 nan 8.380 nan 0.000 0.497 102 V N -0.682 119.065 119.914 -0.279 0.000 3.332 102 V HA 0.108 4.228 4.120 0.001 0.000 0.263 102 V C 1.387 177.341 176.094 -0.233 0.000 1.562 102 V CA 0.256 62.347 62.300 -0.348 0.000 1.040 102 V CB 1.105 32.554 31.823 -0.622 0.000 0.857 102 V HN 0.013 nan 8.190 nan 0.000 0.428 103 Q N -0.170 119.522 119.800 -0.180 0.000 2.369 103 Q HA 0.228 4.569 4.340 0.001 0.000 0.254 103 Q C 1.649 177.590 176.000 -0.098 0.000 0.858 103 Q CA 0.595 56.323 55.803 -0.126 0.000 0.961 103 Q CB 0.300 28.975 28.738 -0.106 0.000 1.119 103 Q HN 0.372 nan 8.270 nan 0.000 0.538 104 L N 1.196 122.357 121.223 -0.103 0.000 1.989 104 L HA 0.008 4.349 4.340 0.001 0.000 0.211 104 L C -1.115 175.713 176.870 -0.071 0.000 1.071 104 L CA 2.147 56.939 54.840 -0.080 0.000 0.749 104 L CB -1.143 40.866 42.059 -0.084 0.000 0.890 104 L HN 0.139 nan 8.230 nan 0.000 0.431 105 P HA -0.132 nan 4.420 nan 0.000 0.214 105 P C 1.990 179.251 177.300 -0.064 0.000 1.162 105 P CA 1.730 64.789 63.100 -0.069 0.000 0.874 105 P CB -0.116 31.538 31.700 -0.078 0.000 0.784 106 S N -1.597 114.058 115.700 -0.076 0.000 2.441 106 S HA -0.151 4.320 4.470 0.001 0.000 0.242 106 S C 1.624 176.193 174.600 -0.052 0.000 1.018 106 S CA 1.119 59.279 58.200 -0.067 0.000 0.988 106 S CB -0.945 62.208 63.200 -0.079 0.000 0.778 106 S HN -0.022 nan 8.310 nan 0.000 0.498 107 I N -0.696 119.844 120.570 -0.050 0.000 2.947 107 I HA 0.078 4.249 4.170 0.001 0.000 0.263 107 I C 1.957 178.054 176.117 -0.034 0.000 1.130 107 I CA 0.158 61.434 61.300 -0.039 0.000 1.448 107 I CB -0.264 37.713 38.000 -0.038 0.000 1.222 107 I HN 0.228 nan 8.210 nan 0.000 0.453 108 L N 1.302 122.503 121.223 -0.037 0.000 2.042 108 L HA -0.213 4.127 4.340 0.001 0.000 0.210 108 L C 2.725 179.577 176.870 -0.029 0.000 1.076 108 L CA 2.320 57.141 54.840 -0.032 0.000 0.749 108 L CB -0.531 41.507 42.059 -0.035 0.000 0.893 108 L HN 0.357 nan 8.230 nan 0.000 0.432 109 S N -1.408 114.272 115.700 -0.033 0.000 2.402 109 S HA -0.168 4.302 4.470 0.001 0.000 0.229 109 S C 1.929 176.514 174.600 -0.025 0.000 1.021 109 S CA 1.065 59.248 58.200 -0.029 0.000 0.974 109 S CB -0.822 62.358 63.200 -0.033 0.000 0.800 109 S HN 0.563 nan 8.310 nan 0.000 0.484 110 N N 1.390 120.075 118.700 -0.026 0.000 2.331 110 N HA 0.052 4.793 4.740 0.001 0.000 0.180 110 N C 1.479 176.978 175.510 -0.019 0.000 1.019 110 N CA 0.621 53.657 53.050 -0.022 0.000 0.881 110 N CB -0.546 37.927 38.487 -0.023 0.000 0.972 110 N HN 0.308 nan 8.380 nan 0.000 0.435 111 L N 0.542 121.753 121.223 -0.019 0.000 2.465 111 L HA 0.092 4.433 4.340 0.001 0.000 0.224 111 L C 0.027 176.889 176.870 -0.014 0.000 1.145 111 L CA 0.412 55.243 54.840 -0.015 0.000 0.834 111 L CB -0.846 41.204 42.059 -0.016 0.000 0.944 111 L HN -0.021 nan 8.230 nan 0.000 0.451 112 V N 2.019 121.924 119.914 -0.015 0.000 2.446 112 V HA 0.075 4.196 4.120 0.001 0.000 0.276 112 V C -1.184 174.902 176.094 -0.012 0.000 1.030 112 V CA -1.192 61.100 62.300 -0.014 0.000 1.033 112 V CB -0.052 31.762 31.823 -0.015 0.000 0.993 112 V HN 0.244 nan 8.190 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726