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 2e1n_1_B DATA FIRST_RESID 23 DATA SEQUENCE MDFEDIYRFF QDPPPHYLSK ELAVCYVLAV LRHEDSYGTE LIQHLETHWP DATA SEQUENCE NYRLSDTVLY TALKFLEDEQ IISGYWKKVE GRGRPRRMYQ LAQANDDRSR DATA SEQUENCE DLAQLWERYL SS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.219 176.300 -0.135 0.000 1.140 23 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 23 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 24 D N -0.021 120.301 120.400 -0.130 0.000 2.636 24 D HA 0.476 5.126 4.640 0.017 0.000 0.275 24 D C -0.220 175.978 176.300 -0.169 0.000 1.130 24 D CA -0.586 53.294 54.000 -0.200 0.000 1.031 24 D CB 0.440 41.207 40.800 -0.055 0.000 1.451 24 D HN 0.560 nan 8.370 nan 0.000 0.505 25 F N -0.335 119.674 119.950 0.099 0.000 2.365 25 F HA 0.042 4.574 4.527 0.007 0.000 0.300 25 F C 1.939 177.892 175.800 0.255 0.000 1.090 25 F CA 0.656 58.757 58.000 0.170 0.000 1.408 25 F CB -0.075 39.039 39.000 0.190 0.000 1.060 25 F HN 0.275 nan 8.300 nan 0.000 0.534 26 E N 0.340 120.729 120.200 0.315 0.000 2.072 26 E HA -0.154 4.206 4.350 0.017 0.000 0.190 26 E C 1.779 178.519 176.600 0.233 0.000 0.982 26 E CA 1.181 57.735 56.400 0.257 0.000 0.803 26 E CB -0.438 29.353 29.700 0.151 0.000 0.755 26 E HN 0.234 nan 8.360 nan 0.000 0.453 27 D N 0.473 120.968 120.400 0.158 0.000 2.133 27 D HA -0.197 4.453 4.640 0.017 0.000 0.192 27 D C 2.018 178.437 176.300 0.197 0.000 1.001 27 D CA 1.065 55.145 54.000 0.134 0.000 0.844 27 D CB -0.269 40.565 40.800 0.058 0.000 0.944 27 D HN 0.222 nan 8.370 nan 0.000 0.447 28 I N -0.081 120.616 120.570 0.211 0.000 2.113 28 I HA -0.309 3.871 4.170 0.017 0.000 0.238 28 I C 2.379 178.713 176.117 0.361 0.000 1.070 28 I CA 1.176 62.619 61.300 0.238 0.000 1.332 28 I CB -0.412 37.700 38.000 0.187 0.000 1.044 28 I HN -0.019 nan 8.210 nan 0.000 0.402 29 Y N 0.447 120.935 120.300 0.314 0.000 2.181 29 Y HA -0.252 4.307 4.550 0.015 0.000 0.288 29 Y C 2.789 178.841 175.900 0.254 0.000 1.146 29 Y CA 1.566 59.833 58.100 0.279 0.000 1.164 29 Y CB -0.457 38.097 38.460 0.157 0.000 0.982 29 Y HN 0.039 nan 8.280 nan 0.000 0.515 30 R N -0.355 120.346 120.500 0.335 0.000 2.091 30 R HA -0.229 4.121 4.340 0.017 0.000 0.238 30 R C 2.172 178.560 176.300 0.146 0.000 1.136 30 R CA 1.717 57.935 56.100 0.198 0.000 0.959 30 R CB -0.674 29.717 30.300 0.151 0.000 0.856 30 R HN 0.364 nan 8.270 nan 0.000 0.437 31 F N 0.005 119.972 119.950 0.029 0.000 2.126 31 F HA -0.191 4.343 4.527 0.013 0.000 0.299 31 F C 1.438 177.128 175.800 -0.182 0.000 1.096 31 F CA 1.628 59.553 58.000 -0.125 0.000 1.255 31 F CB -0.223 38.631 39.000 -0.243 0.000 0.997 31 F HN -0.020 nan 8.300 nan 0.000 0.479 32 F N 0.105 120.146 119.950 0.153 0.000 2.367 32 F HA -0.093 4.441 4.527 0.013 0.000 0.298 32 F C 2.585 178.361 175.800 -0.041 0.000 1.094 32 F CA 1.319 59.348 58.000 0.049 0.000 1.409 32 F CB -0.657 38.384 39.000 0.069 0.000 1.064 32 F HN 0.083 nan 8.300 nan 0.000 0.528 33 Q N -0.127 119.758 119.800 0.142 0.000 2.049 33 Q HA -0.108 4.242 4.340 0.017 0.000 0.198 33 Q C -0.193 175.778 176.000 -0.048 0.000 0.971 33 Q CA 1.305 57.147 55.803 0.065 0.000 0.833 33 Q CB 0.273 29.062 28.738 0.084 0.000 0.896 33 Q HN 0.237 nan 8.270 nan 0.000 0.434 34 D N 1.550 121.877 120.400 -0.122 0.000 2.517 34 D HA 0.262 4.912 4.640 0.017 0.000 0.263 34 D C -2.534 173.564 176.300 -0.336 0.000 1.233 34 D CA -1.070 52.816 54.000 -0.190 0.000 0.849 34 D CB 1.676 42.405 40.800 -0.119 0.000 1.261 34 D HN 0.268 nan 8.370 nan 0.000 0.516 35 P HA 0.230 nan 4.420 nan 0.000 0.272 35 P C -2.573 174.417 177.300 -0.516 0.000 1.240 35 P CA -1.101 61.494 63.100 -0.842 0.000 0.791 35 P CB -0.189 30.829 31.700 -1.137 0.000 0.978 36 P HA 0.169 nan 4.420 nan 0.000 0.268 36 P C -2.099 174.976 177.300 -0.375 0.000 1.205 36 P CA -0.749 62.188 63.100 -0.272 0.000 0.771 36 P CB -1.108 30.513 31.700 -0.131 0.000 0.858 37 P HA 0.134 nan 4.420 nan 0.000 0.274 37 P C -0.750 176.359 177.300 -0.318 0.000 1.246 37 P CA -0.045 62.821 63.100 -0.390 0.000 0.795 37 P CB 0.569 32.082 31.700 -0.311 0.000 1.006 38 H N -0.425 118.546 119.070 -0.164 0.000 2.519 38 H HA 0.258 4.825 4.556 0.018 0.000 0.316 38 H C -0.254 175.106 175.328 0.054 0.000 1.065 38 H CA -0.482 55.573 56.048 0.011 0.000 1.264 38 H CB 0.239 30.076 29.762 0.125 0.000 1.413 38 H HN 0.346 nan 8.280 nan 0.000 0.465 39 Y N 2.783 123.218 120.300 0.225 0.000 2.511 39 Y HA -0.047 4.512 4.550 0.016 0.000 0.332 39 Y C 0.547 176.526 175.900 0.131 0.000 1.177 39 Y CA -0.171 58.016 58.100 0.144 0.000 1.422 39 Y CB 0.377 38.885 38.460 0.081 0.000 1.271 39 Y HN 0.376 nan 8.280 nan 0.000 0.550 40 L N 4.072 125.424 121.223 0.215 0.000 2.490 40 L HA 0.067 4.417 4.340 0.017 0.000 0.274 40 L C 0.752 177.643 176.870 0.035 0.000 1.201 40 L CA -0.343 54.534 54.840 0.062 0.000 0.869 40 L CB 0.276 42.290 42.059 -0.075 0.000 1.123 40 L HN 0.731 nan 8.230 nan 0.000 0.484 41 S N 2.344 118.030 115.700 -0.022 0.000 2.596 41 S HA 0.078 4.558 4.470 0.017 0.000 0.260 41 S C 1.003 175.551 174.600 -0.088 0.000 1.336 41 S CA -0.461 57.709 58.200 -0.049 0.000 0.993 41 S CB 0.920 64.078 63.200 -0.070 0.000 0.923 41 S HN 0.771 nan 8.310 nan 0.000 0.567 42 K N 0.429 120.772 120.400 -0.096 0.000 2.147 42 K HA -0.163 4.168 4.320 0.017 0.000 0.205 42 K C 1.371 177.868 176.600 -0.171 0.000 1.049 42 K CA 1.695 57.906 56.287 -0.127 0.000 0.936 42 K CB -0.400 32.022 32.500 -0.129 0.000 0.722 42 K HN 0.615 nan 8.250 nan 0.000 0.446 43 E N 1.516 121.613 120.200 -0.171 0.000 2.047 43 E HA -0.079 4.281 4.350 0.017 0.000 0.191 43 E C 2.049 178.546 176.600 -0.173 0.000 0.987 43 E CA 1.171 57.461 56.400 -0.183 0.000 0.799 43 E CB -0.263 29.344 29.700 -0.154 0.000 0.752 43 E HN 0.233 nan 8.360 nan 0.000 0.449 44 L N 0.213 121.325 121.223 -0.186 0.000 2.141 44 L HA -0.099 4.251 4.340 0.017 0.000 0.209 44 L C 2.344 179.068 176.870 -0.243 0.000 1.094 44 L CA 0.985 55.699 54.840 -0.211 0.000 0.763 44 L CB -0.420 41.474 42.059 -0.274 0.000 0.908 44 L HN 0.153 nan 8.230 nan 0.000 0.437 45 A N -0.355 122.340 122.820 -0.209 0.000 1.902 45 A HA -0.142 4.188 4.320 0.017 0.000 0.217 45 A C 2.353 179.812 177.584 -0.207 0.000 1.181 45 A CA 1.633 53.552 52.037 -0.196 0.000 0.623 45 A CB -0.790 18.128 19.000 -0.136 0.000 0.818 45 A HN 0.170 nan 8.150 nan 0.000 0.443 46 V N -0.628 119.179 119.914 -0.179 0.000 2.287 46 V HA -0.359 3.771 4.120 0.017 0.000 0.248 46 V C 2.661 178.647 176.094 -0.180 0.000 1.053 46 V CA 2.233 64.449 62.300 -0.141 0.000 1.027 46 V CB -1.068 30.707 31.823 -0.079 0.000 0.646 46 V HN 0.731 nan 8.190 nan 0.000 0.447 47 C N -1.116 118.075 119.300 -0.182 0.000 2.446 47 C HA -0.120 4.350 4.460 0.017 0.000 0.277 47 C C 2.614 177.375 174.990 -0.381 0.000 1.275 47 C CA 0.830 59.749 59.018 -0.164 0.000 1.727 47 C CB -1.074 26.651 27.740 -0.024 0.000 2.010 47 C HN 0.713 nan 8.230 nan 0.000 0.486 48 Y N 2.123 121.911 120.300 -0.854 0.000 2.097 48 Y HA -0.194 4.366 4.550 0.018 0.000 0.282 48 Y C 2.313 177.763 175.900 -0.750 0.000 1.152 48 Y CA 1.810 59.037 58.100 -1.454 0.000 1.136 48 Y CB -0.802 36.591 38.460 -1.780 0.000 0.975 48 Y HN 0.118 nan 8.280 nan 0.000 0.498 49 V N 0.900 120.316 119.914 -0.831 0.000 2.287 49 V HA -0.344 3.786 4.120 0.017 0.000 0.248 49 V C 2.606 178.378 176.094 -0.536 0.000 1.053 49 V CA 2.179 64.043 62.300 -0.727 0.000 1.027 49 V CB -0.873 30.686 31.823 -0.439 0.000 0.646 49 V HN 0.492 nan 8.190 nan 0.000 0.447 50 L N -0.078 120.910 121.223 -0.392 0.000 2.083 50 L HA -0.153 4.197 4.340 0.017 0.000 0.209 50 L C 2.739 179.431 176.870 -0.298 0.000 1.083 50 L CA 1.411 56.084 54.840 -0.278 0.000 0.752 50 L CB -0.821 41.132 42.059 -0.177 0.000 0.899 50 L HN 0.376 nan 8.230 nan 0.000 0.433 51 A N -0.164 122.455 122.820 -0.335 0.000 1.908 51 A HA -0.167 4.163 4.320 0.017 0.000 0.218 51 A C 2.326 179.719 177.584 -0.319 0.000 1.181 51 A CA 1.960 53.851 52.037 -0.243 0.000 0.627 51 A CB -0.788 18.154 19.000 -0.096 0.000 0.818 51 A HN 0.211 nan 8.150 nan 0.000 0.445 52 V N 0.049 119.732 119.914 -0.386 0.000 2.270 52 V HA -0.227 3.903 4.120 0.017 0.000 0.245 52 V C 2.484 178.424 176.094 -0.255 0.000 1.043 52 V CA 1.878 64.016 62.300 -0.270 0.000 1.014 52 V CB -0.761 30.819 31.823 -0.405 0.000 0.645 52 V HN 0.572 nan 8.190 nan 0.000 0.447 53 L N -0.514 120.545 121.223 -0.274 0.000 2.275 53 L HA -0.096 4.254 4.340 0.017 0.000 0.215 53 L C 2.652 179.413 176.870 -0.182 0.000 1.119 53 L CA 1.101 55.832 54.840 -0.181 0.000 0.790 53 L CB -0.569 41.397 42.059 -0.155 0.000 0.919 53 L HN 0.275 nan 8.230 nan 0.000 0.443 54 R N -0.786 119.531 120.500 -0.305 0.000 2.189 54 R HA -0.122 4.228 4.340 0.017 0.000 0.223 54 R C 1.688 177.829 176.300 -0.264 0.000 1.092 54 R CA 1.141 57.057 56.100 -0.308 0.000 0.989 54 R CB -0.175 29.903 30.300 -0.371 0.000 0.876 54 R HN 0.578 nan 8.270 nan 0.000 0.457 55 H N -1.044 118.019 119.070 -0.012 0.000 2.615 55 H HA 0.152 4.718 4.556 0.017 0.000 0.275 55 H C -0.038 175.285 175.328 -0.009 0.000 0.981 55 H CA 0.068 56.115 56.048 -0.000 0.000 1.252 55 H CB 0.596 30.365 29.762 0.011 0.000 1.447 55 H HN 0.196 nan 8.280 nan 0.000 0.498 56 E N 0.626 120.864 120.200 0.064 0.000 2.390 56 E HA 0.187 4.547 4.350 0.017 0.000 0.280 56 E C -1.721 174.889 176.600 0.017 0.000 0.992 56 E CA -0.981 55.444 56.400 0.041 0.000 0.790 56 E CB 1.578 31.296 29.700 0.029 0.000 1.248 56 E HN -0.117 nan 8.360 nan 0.000 0.447 57 D N 0.886 121.320 120.400 0.057 0.000 2.382 57 D HA 0.399 5.049 4.640 0.017 0.000 0.240 57 D C -0.493 175.848 176.300 0.068 0.000 1.146 57 D CA 0.224 54.274 54.000 0.083 0.000 0.897 57 D CB 1.592 42.495 40.800 0.173 0.000 1.197 57 D HN 0.357 nan 8.370 nan 0.000 0.432 58 S N -0.124 115.619 115.700 0.071 0.000 2.776 58 S HA 0.745 5.225 4.470 0.017 0.000 0.292 58 S C -1.818 172.912 174.600 0.216 0.000 1.187 58 S CA -0.769 57.484 58.200 0.090 0.000 0.834 58 S CB 0.695 63.848 63.200 -0.078 0.000 1.199 58 S HN 0.438 nan 8.310 nan 0.000 0.514 59 Y N -1.849 118.466 120.300 0.024 0.000 2.615 59 Y HA 0.706 5.266 4.550 0.017 0.000 0.341 59 Y C 1.019 176.964 175.900 0.075 0.000 1.089 59 Y CA -0.671 57.476 58.100 0.078 0.000 1.049 59 Y CB 0.465 38.925 38.460 -0.000 0.000 1.296 59 Y HN 0.640 nan 8.280 nan 0.000 0.470 60 G N 0.483 109.404 108.800 0.200 0.000 2.491 60 G HA2 -0.316 3.654 3.960 0.017 0.000 0.218 60 G HA3 -0.316 3.654 3.960 0.017 0.000 0.218 60 G C 1.348 176.226 174.900 -0.038 0.000 1.180 60 G CA 2.101 47.207 45.100 0.011 0.000 0.774 60 G HN 0.965 nan 8.290 nan 0.000 0.562 61 T N -1.082 113.498 114.554 0.044 0.000 2.788 61 T HA -0.059 4.301 4.350 0.017 0.000 0.268 61 T C 2.044 176.648 174.700 -0.160 0.000 1.044 61 T CA 1.757 63.871 62.100 0.024 0.000 1.139 61 T CB -0.225 68.751 68.868 0.181 0.000 0.867 61 T HN 0.501 nan 8.240 nan 0.000 0.454 62 E N 0.852 120.697 120.200 -0.591 0.000 2.072 62 E HA -0.061 4.299 4.350 0.017 0.000 0.191 62 E C 2.215 178.700 176.600 -0.193 0.000 0.985 62 E CA 0.787 56.858 56.400 -0.548 0.000 0.801 62 E CB -0.307 28.737 29.700 -1.093 0.000 0.750 62 E HN 0.549 nan 8.360 nan 0.000 0.452 63 L N 0.649 121.768 121.223 -0.173 0.000 2.042 63 L HA -0.209 4.141 4.340 0.017 0.000 0.210 63 L C 2.488 179.465 176.870 0.179 0.000 1.076 63 L CA 1.025 55.878 54.840 0.023 0.000 0.749 63 L CB -0.304 41.712 42.059 -0.073 0.000 0.893 63 L HN 0.262 nan 8.230 nan 0.000 0.432 64 I N -0.810 119.799 120.570 0.066 0.000 2.179 64 I HA -0.323 3.857 4.170 0.017 0.000 0.242 64 I C 2.717 178.892 176.117 0.096 0.000 1.088 64 I CA 1.407 62.751 61.300 0.075 0.000 1.357 64 I CB -0.312 37.721 38.000 0.054 0.000 1.051 64 I HN 0.377 nan 8.210 nan 0.000 0.409 65 Q N 0.296 120.151 119.800 0.091 0.000 2.079 65 Q HA -0.299 4.051 4.340 0.017 0.000 0.200 65 Q C 2.284 178.393 176.000 0.182 0.000 0.974 65 Q CA 1.866 57.735 55.803 0.109 0.000 0.840 65 Q CB -0.132 28.657 28.738 0.084 0.000 0.898 65 Q HN 0.528 nan 8.270 nan 0.000 0.430 66 H N 0.078 119.222 119.070 0.123 0.000 2.387 66 H HA -0.145 4.422 4.556 0.017 0.000 0.299 66 H C 1.805 177.335 175.328 0.337 0.000 1.090 66 H CA 1.628 57.793 56.048 0.195 0.000 1.332 66 H CB -0.145 29.705 29.762 0.146 0.000 1.386 66 H HN 0.312 nan 8.280 nan 0.000 0.516 67 L N 0.709 122.085 121.223 0.255 0.000 2.017 67 L HA -0.099 4.251 4.340 0.017 0.000 0.208 67 L C 2.393 179.393 176.870 0.216 0.000 1.073 67 L CA 2.358 57.287 54.840 0.148 0.000 0.745 67 L CB -0.838 41.077 42.059 -0.240 0.000 0.894 67 L HN 0.486 nan 8.230 nan 0.000 0.432 68 E N -1.213 119.060 120.200 0.122 0.000 2.106 68 E HA -0.226 4.134 4.350 0.017 0.000 0.192 68 E C 1.961 178.601 176.600 0.067 0.000 0.984 68 E CA 1.683 58.134 56.400 0.084 0.000 0.806 68 E CB -0.111 29.614 29.700 0.042 0.000 0.750 68 E HN 0.742 nan 8.360 nan 0.000 0.458 69 T N -2.092 112.512 114.554 0.083 0.000 2.857 69 T HA -0.125 4.235 4.350 0.017 0.000 0.266 69 T C 1.761 176.388 174.700 -0.122 0.000 1.048 69 T CA 1.274 63.388 62.100 0.024 0.000 1.139 69 T CB -0.411 68.529 68.868 0.119 0.000 0.874 69 T HN 0.301 nan 8.240 nan 0.000 0.455 70 H N -1.286 117.619 119.070 -0.275 0.000 2.486 70 H HA 0.164 4.730 4.556 0.017 0.000 0.287 70 H C 0.054 174.972 175.328 -0.683 0.000 1.010 70 H CA 0.352 56.016 56.048 -0.640 0.000 1.324 70 H CB 0.421 29.481 29.762 -1.169 0.000 1.446 70 H HN 0.409 nan 8.280 nan 0.000 0.537 71 W N 2.181 123.543 121.300 0.104 0.000 2.291 71 W HA 0.229 4.898 4.660 0.016 0.000 0.288 71 W C -2.383 174.181 176.519 0.076 0.000 0.976 71 W CA -1.836 55.594 57.345 0.142 0.000 1.744 71 W CB 0.738 30.388 29.460 0.316 0.000 1.815 71 W HN 0.066 nan 8.180 nan 0.000 0.396 72 P HA -0.132 nan 4.420 nan 0.000 0.231 72 P C 1.063 178.299 177.300 -0.106 0.000 1.158 72 P CA 1.250 64.347 63.100 -0.004 0.000 0.763 72 P CB 0.307 31.973 31.700 -0.056 0.000 0.805 73 N N -1.325 117.266 118.700 -0.183 0.000 2.515 73 N HA -0.047 4.703 4.740 0.017 0.000 0.185 73 N C 0.067 175.141 175.510 -0.726 0.000 1.109 73 N CA 0.745 53.501 53.050 -0.490 0.000 0.903 73 N CB -0.186 37.910 38.487 -0.651 0.000 0.969 73 N HN 0.292 nan 8.380 nan 0.000 0.450 74 Y N -0.405 119.899 120.300 0.006 0.000 2.562 74 Y HA 0.553 5.114 4.550 0.019 0.000 0.343 74 Y C 0.503 176.329 175.900 -0.123 0.000 1.025 74 Y CA -0.902 57.184 58.100 -0.023 0.000 1.082 74 Y CB 1.452 39.946 38.460 0.057 0.000 1.264 74 Y HN -0.342 nan 8.280 nan 0.000 0.478 75 R N 1.224 121.693 120.500 -0.051 0.000 2.836 75 R HA 0.648 4.998 4.340 0.017 0.000 0.269 75 R C -2.054 174.221 176.300 -0.042 0.000 1.010 75 R CA -1.224 54.756 56.100 -0.200 0.000 0.930 75 R CB 2.545 32.435 30.300 -0.684 0.000 1.218 75 R HN 0.630 nan 8.270 nan 0.000 0.473 76 L N 0.674 121.935 121.223 0.063 0.000 2.409 76 L HA 0.460 4.810 4.340 0.017 0.000 0.272 76 L C -0.340 176.670 176.870 0.233 0.000 0.980 76 L CA -0.191 54.734 54.840 0.142 0.000 0.826 76 L CB 1.894 43.956 42.059 0.005 0.000 1.268 76 L HN 0.778 nan 8.230 nan 0.000 0.407 77 S N 1.979 117.829 115.700 0.250 0.000 2.632 77 S HA 0.311 4.791 4.470 0.017 0.000 0.271 77 S C 0.619 175.266 174.600 0.078 0.000 1.260 77 S CA -0.523 57.758 58.200 0.135 0.000 1.010 77 S CB 1.008 64.181 63.200 -0.046 0.000 0.965 77 S HN 0.715 nan 8.310 nan 0.000 0.534 78 D N 1.702 122.163 120.400 0.102 0.000 2.149 78 D HA -0.098 4.552 4.640 0.017 0.000 0.198 78 D C 1.691 178.116 176.300 0.207 0.000 0.990 78 D CA 1.724 55.826 54.000 0.171 0.000 0.839 78 D CB -0.413 40.529 40.800 0.235 0.000 0.948 78 D HN 0.736 nan 8.370 nan 0.000 0.460 79 T N 0.670 115.291 114.554 0.112 0.000 2.652 79 T HA -0.114 4.246 4.350 0.017 0.000 0.267 79 T C 2.294 177.031 174.700 0.062 0.000 1.039 79 T CA 0.828 62.980 62.100 0.086 0.000 1.153 79 T CB -0.414 68.462 68.868 0.013 0.000 0.863 79 T HN -0.010 nan 8.240 nan 0.000 0.428 80 V N 1.447 121.370 119.914 0.015 0.000 2.453 80 V HA -0.047 4.083 4.120 0.017 0.000 0.247 80 V C 2.383 178.447 176.094 -0.051 0.000 1.048 80 V CA 1.013 63.302 62.300 -0.017 0.000 1.049 80 V CB -0.694 31.118 31.823 -0.019 0.000 0.672 80 V HN 0.298 nan 8.190 nan 0.000 0.457 81 L N -0.322 120.852 121.223 -0.082 0.000 2.042 81 L HA -0.195 4.155 4.340 0.017 0.000 0.210 81 L C 2.242 178.919 176.870 -0.321 0.000 1.076 81 L CA 2.183 56.882 54.840 -0.236 0.000 0.749 81 L CB -0.772 41.085 42.059 -0.337 0.000 0.893 81 L HN 0.370 nan 8.230 nan 0.000 0.432 82 Y N -0.722 119.552 120.300 -0.044 0.000 2.314 82 Y HA -0.156 4.404 4.550 0.017 0.000 0.293 82 Y C 2.473 178.351 175.900 -0.036 0.000 1.129 82 Y CA 1.455 59.529 58.100 -0.043 0.000 1.201 82 Y CB -0.585 37.868 38.460 -0.011 0.000 0.999 82 Y HN 0.174 nan 8.280 nan 0.000 0.541 83 T N -0.076 114.527 114.554 0.083 0.000 2.684 83 T HA -0.292 4.068 4.350 0.017 0.000 0.267 83 T C 2.201 176.915 174.700 0.024 0.000 1.036 83 T CA 1.499 63.623 62.100 0.041 0.000 1.148 83 T CB -0.591 68.278 68.868 0.002 0.000 0.863 83 T HN 0.466 nan 8.240 nan 0.000 0.436 84 A N 1.010 123.806 122.820 -0.039 0.000 1.898 84 A HA 0.047 4.377 4.320 0.017 0.000 0.216 84 A C 2.322 179.882 177.584 -0.040 0.000 1.181 84 A CA 1.163 53.173 52.037 -0.044 0.000 0.620 84 A CB -0.805 18.122 19.000 -0.122 0.000 0.819 84 A HN 0.475 nan 8.150 nan 0.000 0.442 85 L N -0.598 120.532 121.223 -0.154 0.000 2.046 85 L HA -0.182 4.168 4.340 0.017 0.000 0.208 85 L C 2.623 179.445 176.870 -0.080 0.000 1.077 85 L CA 1.880 56.578 54.840 -0.236 0.000 0.747 85 L CB -0.440 41.344 42.059 -0.458 0.000 0.896 85 L HN 0.433 nan 8.230 nan 0.000 0.432 86 K N 0.097 120.509 120.400 0.019 0.000 2.057 86 K HA -0.241 4.089 4.320 0.017 0.000 0.207 86 K C 2.250 178.882 176.600 0.055 0.000 1.049 86 K CA 1.604 57.923 56.287 0.054 0.000 0.931 86 K CB -0.204 32.347 32.500 0.086 0.000 0.714 86 K HN 0.103 nan 8.250 nan 0.000 0.440 87 F N 1.801 121.722 119.950 -0.049 0.000 2.095 87 F HA -0.195 4.343 4.527 0.017 0.000 0.298 87 F C 1.706 177.472 175.800 -0.056 0.000 1.104 87 F CA 1.493 59.464 58.000 -0.050 0.000 1.232 87 F CB -0.300 38.664 39.000 -0.060 0.000 0.987 87 F HN -0.030 nan 8.300 nan 0.000 0.475 88 L N -0.137 120.998 121.223 -0.146 0.000 2.141 88 L HA -0.157 4.193 4.340 0.017 0.000 0.209 88 L C 2.358 179.097 176.870 -0.219 0.000 1.094 88 L CA 1.395 56.087 54.840 -0.246 0.000 0.763 88 L CB -0.661 41.333 42.059 -0.109 0.000 0.908 88 L HN 0.228 nan 8.230 nan 0.000 0.437 89 E N -0.067 120.050 120.200 -0.138 0.000 2.046 89 E HA -0.188 4.172 4.350 0.017 0.000 0.190 89 E C 1.664 178.195 176.600 -0.116 0.000 0.982 89 E CA 1.059 57.408 56.400 -0.086 0.000 0.800 89 E CB 0.014 29.702 29.700 -0.019 0.000 0.756 89 E HN 0.413 nan 8.360 nan 0.000 0.449 90 D N 0.905 121.221 120.400 -0.139 0.000 2.149 90 D HA -0.137 4.513 4.640 0.017 0.000 0.198 90 D C 1.479 177.657 176.300 -0.203 0.000 0.990 90 D CA 0.932 54.850 54.000 -0.138 0.000 0.839 90 D CB -0.056 40.683 40.800 -0.101 0.000 0.948 90 D HN 0.097 nan 8.370 nan 0.000 0.460 91 E N 0.256 120.246 120.200 -0.350 0.000 2.489 91 E HA -0.003 4.357 4.350 0.017 0.000 0.193 91 E C 0.294 176.762 176.600 -0.220 0.000 1.057 91 E CA 0.042 56.232 56.400 -0.350 0.000 0.866 91 E CB 0.185 29.502 29.700 -0.638 0.000 0.916 91 E HN 0.396 nan 8.360 nan 0.000 0.500 92 Q N -0.776 118.922 119.800 -0.169 0.000 2.503 92 Q HA -0.213 4.138 4.340 0.017 0.000 0.267 92 Q C 1.033 176.974 176.000 -0.100 0.000 1.030 92 Q CA 0.564 56.303 55.803 -0.107 0.000 1.041 92 Q CB -2.056 26.634 28.738 -0.079 0.000 1.406 92 Q HN 0.365 nan 8.270 nan 0.000 0.524 93 I N -0.029 120.464 120.570 -0.128 0.000 2.585 93 I HA 0.047 4.227 4.170 0.017 0.000 0.254 93 I C 1.395 177.469 176.117 -0.072 0.000 1.129 93 I CA 0.821 62.060 61.300 -0.101 0.000 1.455 93 I CB 0.196 38.123 38.000 -0.121 0.000 1.111 93 I HN 0.287 nan 8.210 nan 0.000 0.433 94 I N -1.842 118.687 120.570 -0.068 0.000 2.957 94 I HA 0.638 4.818 4.170 0.017 0.000 0.310 94 I C -0.386 175.738 176.117 0.011 0.000 1.063 94 I CA -0.526 60.761 61.300 -0.022 0.000 1.033 94 I CB 2.240 40.226 38.000 -0.024 0.000 1.230 94 I HN -0.104 nan 8.210 nan 0.000 0.447 95 S N 1.958 117.691 115.700 0.055 0.000 2.627 95 S HA 0.905 5.385 4.470 0.017 0.000 0.283 95 S C -0.395 174.251 174.600 0.076 0.000 1.127 95 S CA -0.535 57.700 58.200 0.057 0.000 0.863 95 S CB 1.476 64.694 63.200 0.031 0.000 1.121 95 S HN 1.177 nan 8.310 nan 0.000 0.479 96 G N 0.068 108.853 108.800 -0.025 0.000 2.511 96 G HA2 0.767 4.737 3.960 0.017 0.000 0.318 96 G HA3 0.767 4.737 3.960 0.017 0.000 0.318 96 G C -1.436 173.355 174.900 -0.182 0.000 1.210 96 G CA -1.034 43.898 45.100 -0.280 0.000 0.969 96 G HN 1.214 nan 8.290 nan 0.000 0.484 97 Y N -2.830 117.192 120.300 -0.463 0.000 2.609 97 Y HA 0.676 5.237 4.550 0.017 0.000 0.336 97 Y C -1.624 174.028 175.900 -0.413 0.000 1.129 97 Y CA -2.507 55.383 58.100 -0.349 0.000 1.040 97 Y CB 1.059 39.423 38.460 -0.159 0.000 1.310 97 Y HN 0.535 nan 8.280 nan 0.000 0.460 98 W N 2.547 123.877 121.300 0.050 0.000 2.417 98 W HA 0.661 5.331 4.660 0.016 0.000 0.317 98 W C -0.235 176.304 176.519 0.033 0.000 1.121 98 W CA -0.609 56.710 57.345 -0.043 0.000 1.208 98 W CB 1.787 31.236 29.460 -0.019 0.000 1.253 98 W HN 0.535 nan 8.180 nan 0.000 0.533 99 K N 2.919 123.457 120.400 0.231 0.000 2.378 99 K HA 0.352 4.682 4.320 0.017 0.000 0.252 99 K C -0.754 175.896 176.600 0.084 0.000 0.931 99 K CA -1.039 55.334 56.287 0.143 0.000 0.794 99 K CB 1.305 33.832 32.500 0.044 0.000 1.181 99 K HN 0.154 nan 8.250 nan 0.000 0.425 100 K N 2.975 123.411 120.400 0.060 0.000 2.349 100 K HA 0.150 4.480 4.320 0.017 0.000 0.288 100 K C -1.297 175.300 176.600 -0.004 0.000 1.058 100 K CA -0.222 56.077 56.287 0.020 0.000 0.953 100 K CB 0.872 33.382 32.500 0.017 0.000 0.997 100 K HN 0.309 nan 8.250 nan 0.000 0.477 101 V N 5.057 124.959 119.914 -0.020 0.000 2.383 101 V HA 0.138 4.268 4.120 0.017 0.000 0.275 101 V C 0.424 176.509 176.094 -0.016 0.000 1.036 101 V CA -0.873 61.408 62.300 -0.032 0.000 0.889 101 V CB 1.131 32.927 31.823 -0.046 0.000 0.985 101 V HN 0.816 nan 8.190 nan 0.000 0.459 102 E N 3.379 123.573 120.200 -0.010 0.000 2.966 102 E HA -0.094 4.266 4.350 0.017 0.000 0.254 102 E C 1.314 177.913 176.600 -0.001 0.000 0.923 102 E CA 1.277 57.676 56.400 -0.003 0.000 0.960 102 E CB 0.253 29.955 29.700 0.003 0.000 0.901 102 E HN 1.164 nan 8.360 nan 0.000 0.525 103 G N 4.141 112.940 108.800 -0.002 0.000 2.179 103 G HA2 -0.329 3.641 3.960 0.017 0.000 0.257 103 G HA3 -0.329 3.641 3.960 0.017 0.000 0.257 103 G C 0.317 175.216 174.900 -0.002 0.000 1.010 103 G CA 0.830 45.929 45.100 -0.000 0.000 0.736 103 G HN 0.539 nan 8.290 nan 0.000 0.513 104 R N -0.965 119.531 120.500 -0.006 0.000 2.621 104 R HA 0.527 4.877 4.340 0.017 0.000 0.284 104 R C 1.472 177.762 176.300 -0.018 0.000 0.998 104 R CA -0.063 56.032 56.100 -0.008 0.000 0.895 104 R CB 0.733 31.030 30.300 -0.005 0.000 1.195 104 R HN 0.228 nan 8.270 nan 0.000 0.450 105 G N 2.785 111.572 108.800 -0.021 0.000 2.404 105 G HA2 -0.171 3.799 3.960 0.017 0.000 0.215 105 G HA3 -0.171 3.799 3.960 0.017 0.000 0.215 105 G C 0.501 175.371 174.900 -0.050 0.000 1.174 105 G CA 0.104 45.183 45.100 -0.036 0.000 0.780 105 G HN 0.476 nan 8.290 nan 0.000 0.537 106 R N 1.958 122.435 120.500 -0.038 0.000 2.449 106 R HA 0.209 4.559 4.340 0.017 0.000 0.296 106 R C -2.171 174.106 176.300 -0.038 0.000 1.047 106 R CA -1.153 54.920 56.100 -0.045 0.000 1.018 106 R CB 0.650 30.944 30.300 -0.010 0.000 0.962 106 R HN 0.132 nan 8.270 nan 0.000 0.428 107 P HA 0.166 nan 4.420 nan 0.000 0.276 107 P C -1.364 176.034 177.300 0.163 0.000 1.252 107 P CA -0.483 62.614 63.100 -0.005 0.000 0.802 107 P CB 0.844 32.452 31.700 -0.154 0.000 1.035 108 R N 0.880 121.498 120.500 0.197 0.000 2.387 108 R HA 0.427 4.778 4.340 0.017 0.000 0.314 108 R C -0.263 176.085 176.300 0.080 0.000 0.958 108 R CA -0.816 55.344 56.100 0.100 0.000 0.846 108 R CB 0.753 30.967 30.300 -0.143 0.000 1.147 108 R HN 0.190 nan 8.270 nan 0.000 0.447 109 R N 4.914 125.372 120.500 -0.070 0.000 2.216 109 R HA 0.240 4.590 4.340 0.017 0.000 0.332 109 R C -0.590 175.315 176.300 -0.657 0.000 1.056 109 R CA -0.010 55.718 56.100 -0.620 0.000 0.901 109 R CB 0.527 30.403 30.300 -0.706 0.000 1.039 109 R HN 0.560 nan 8.270 nan 0.000 0.456 110 M N 4.237 123.290 119.600 -0.913 0.000 2.444 110 M HA 0.315 4.805 4.480 0.017 0.000 0.319 110 M C -0.784 174.837 176.300 -1.132 0.000 1.183 110 M CA -0.478 54.265 55.300 -0.928 0.000 1.032 110 M CB 1.214 33.017 32.600 -1.329 0.000 1.569 110 M HN 0.462 nan 8.290 nan 0.000 0.468 111 Y N 0.375 120.492 120.300 -0.304 0.000 2.462 111 Y HA 0.536 5.096 4.550 0.017 0.000 0.346 111 Y C 0.023 175.894 175.900 -0.049 0.000 0.976 111 Y CA -0.825 57.177 58.100 -0.164 0.000 1.044 111 Y CB 1.784 40.157 38.460 -0.144 0.000 1.230 111 Y HN 0.577 nan 8.280 nan 0.000 0.455 112 Q N 1.632 121.527 119.800 0.158 0.000 2.511 112 Q HA 0.624 4.974 4.340 0.017 0.000 0.289 112 Q C -1.914 174.119 176.000 0.056 0.000 1.021 112 Q CA -1.129 54.743 55.803 0.116 0.000 0.785 112 Q CB 2.106 30.949 28.738 0.175 0.000 1.472 112 Q HN 0.693 nan 8.270 nan 0.000 0.411 113 L N 1.783 123.014 121.223 0.012 0.000 2.410 113 L HA 0.455 4.805 4.340 0.017 0.000 0.273 113 L C 0.404 177.271 176.870 -0.005 0.000 1.152 113 L CA -0.333 54.499 54.840 -0.015 0.000 0.855 113 L CB 0.703 42.741 42.059 -0.036 0.000 1.129 113 L HN 0.820 nan 8.230 nan 0.000 0.463 114 A N 4.160 126.973 122.820 -0.013 0.000 2.386 114 A HA 0.244 4.574 4.320 0.017 0.000 0.248 114 A C -0.018 177.554 177.584 -0.021 0.000 1.082 114 A CA -0.406 51.623 52.037 -0.015 0.000 0.789 114 A CB 0.272 19.259 19.000 -0.021 0.000 1.025 114 A HN 0.751 nan 8.150 nan 0.000 0.490 115 Q N -0.140 119.648 119.800 -0.020 0.000 2.297 115 Q HA 0.456 4.806 4.340 0.017 0.000 0.267 115 Q C -0.148 175.839 176.000 -0.021 0.000 1.006 115 Q CA 0.373 56.164 55.803 -0.020 0.000 0.896 115 Q CB 1.003 29.729 28.738 -0.019 0.000 1.186 115 Q HN 0.839 nan 8.270 nan 0.000 0.392 116 A N 3.029 125.836 122.820 -0.021 0.000 2.594 116 A HA 0.275 4.605 4.320 0.017 0.000 0.295 116 A C -0.308 177.266 177.584 -0.018 0.000 1.071 116 A CA -0.732 51.292 52.037 -0.022 0.000 0.685 116 A CB 1.091 20.075 19.000 -0.028 0.000 1.285 116 A HN 0.898 nan 8.150 nan 0.000 0.405 117 N N -0.020 118.671 118.700 -0.016 0.000 2.080 117 N HA -0.128 4.622 4.740 0.017 0.000 0.189 117 N C -0.120 175.383 175.510 -0.012 0.000 1.036 117 N CA 1.153 54.196 53.050 -0.012 0.000 0.846 117 N CB 0.039 38.520 38.487 -0.011 0.000 1.015 117 N HN 0.709 nan 8.380 nan 0.000 0.423 118 D N 1.316 121.707 120.400 -0.014 0.000 2.374 118 D HA -0.005 4.645 4.640 0.017 0.000 0.240 118 D C -1.143 175.147 176.300 -0.017 0.000 1.229 118 D CA -0.174 53.818 54.000 -0.013 0.000 0.895 118 D CB 0.243 41.035 40.800 -0.014 0.000 1.046 118 D HN 0.007 nan 8.370 nan 0.000 0.498 119 D N 3.589 123.981 120.400 -0.013 0.000 2.498 119 D HA 0.013 4.663 4.640 0.017 0.000 0.229 119 D C 1.059 177.350 176.300 -0.015 0.000 1.188 119 D CA -0.190 53.800 54.000 -0.016 0.000 1.028 119 D CB 0.292 41.085 40.800 -0.011 0.000 1.087 119 D HN 0.225 nan 8.370 nan 0.000 0.510 120 R N 1.226 121.714 120.500 -0.021 0.000 2.148 120 R HA -0.096 4.254 4.340 0.017 0.000 0.227 120 R C 2.062 178.353 176.300 -0.015 0.000 1.103 120 R CA 0.887 56.978 56.100 -0.015 0.000 0.983 120 R CB -0.634 29.653 30.300 -0.022 0.000 0.874 120 R HN 0.496 nan 8.270 nan 0.000 0.451 121 S N 0.563 116.245 115.700 -0.030 0.000 2.399 121 S HA -0.172 4.309 4.470 0.017 0.000 0.231 121 S C 2.066 176.647 174.600 -0.031 0.000 1.022 121 S CA 1.054 59.229 58.200 -0.043 0.000 0.983 121 S CB -0.114 63.046 63.200 -0.067 0.000 0.803 121 S HN 0.110 nan 8.310 nan 0.000 0.480 122 R N 2.206 122.696 120.500 -0.017 0.000 2.070 122 R HA -0.079 4.271 4.340 0.017 0.000 0.233 122 R C 1.969 178.277 176.300 0.014 0.000 1.137 122 R CA 2.191 58.290 56.100 -0.001 0.000 0.945 122 R CB -1.461 28.843 30.300 0.007 0.000 0.845 122 R HN 0.507 nan 8.270 nan 0.000 0.430 123 D N -0.271 120.137 120.400 0.014 0.000 2.116 123 D HA -0.173 4.477 4.640 0.017 0.000 0.193 123 D C 1.918 178.234 176.300 0.027 0.000 0.998 123 D CA 1.807 55.820 54.000 0.022 0.000 0.836 123 D CB -0.147 40.663 40.800 0.017 0.000 0.951 123 D HN 0.365 nan 8.370 nan 0.000 0.449 124 L N -0.141 121.093 121.223 0.018 0.000 2.109 124 L HA 0.013 4.363 4.340 0.017 0.000 0.207 124 L C 2.692 179.583 176.870 0.034 0.000 1.086 124 L CA 0.935 55.787 54.840 0.019 0.000 0.760 124 L CB -0.529 41.534 42.059 0.006 0.000 0.910 124 L HN 0.040 nan 8.230 nan 0.000 0.437 125 A N -0.302 122.530 122.820 0.021 0.000 1.908 125 A HA -0.256 4.074 4.320 0.017 0.000 0.218 125 A C 2.239 179.904 177.584 0.135 0.000 1.181 125 A CA 1.554 53.625 52.037 0.056 0.000 0.627 125 A CB -0.489 18.514 19.000 0.004 0.000 0.818 125 A HN 0.473 nan 8.150 nan 0.000 0.445 126 Q N -0.503 119.352 119.800 0.093 0.000 2.135 126 Q HA -0.157 4.193 4.340 0.017 0.000 0.204 126 Q C 2.068 178.126 176.000 0.097 0.000 0.981 126 Q CA 1.490 57.348 55.803 0.091 0.000 0.856 126 Q CB -0.385 28.390 28.738 0.062 0.000 0.902 126 Q HN 0.713 nan 8.270 nan 0.000 0.425 127 L N -0.369 120.912 121.223 0.097 0.000 2.083 127 L HA -0.180 4.170 4.340 0.017 0.000 0.209 127 L C 2.289 179.247 176.870 0.147 0.000 1.083 127 L CA 0.973 55.871 54.840 0.096 0.000 0.752 127 L CB -0.631 41.468 42.059 0.067 0.000 0.899 127 L HN 0.507 nan 8.230 nan 0.000 0.433 128 W N 1.694 122.966 121.300 -0.047 0.000 2.332 128 W HA -0.211 4.459 4.660 0.016 0.000 0.321 128 W C 2.252 178.771 176.519 0.001 0.000 1.219 128 W CA 1.480 58.777 57.345 -0.080 0.000 1.277 128 W CB 0.021 29.407 29.460 -0.123 0.000 1.161 128 W HN 0.152 nan 8.180 nan 0.000 0.476 129 E N 0.440 120.620 120.200 -0.033 0.000 2.077 129 E HA -0.206 4.154 4.350 0.017 0.000 0.193 129 E C 2.098 178.637 176.600 -0.101 0.000 0.989 129 E CA 1.338 57.662 56.400 -0.127 0.000 0.800 129 E CB -0.656 29.080 29.700 0.060 0.000 0.746 129 E HN 0.463 nan 8.360 nan 0.000 0.452 130 R N -0.099 120.390 120.500 -0.018 0.000 2.081 130 R HA -0.151 4.199 4.340 0.017 0.000 0.235 130 R C 2.400 178.681 176.300 -0.031 0.000 1.131 130 R CA 1.277 57.372 56.100 -0.008 0.000 0.960 130 R CB -0.579 29.736 30.300 0.026 0.000 0.856 130 R HN 0.243 nan 8.270 nan 0.000 0.436 131 Y N 1.767 121.970 120.300 -0.161 0.000 2.165 131 Y HA -0.226 4.334 4.550 0.016 0.000 0.286 131 Y C 2.034 177.778 175.900 -0.261 0.000 1.155 131 Y CA 1.484 59.469 58.100 -0.191 0.000 1.164 131 Y CB -0.236 38.099 38.460 -0.208 0.000 0.978 131 Y HN -0.023 nan 8.280 nan 0.000 0.513 132 L N -0.412 120.637 121.223 -0.289 0.000 2.046 132 L HA -0.240 4.110 4.340 0.017 0.000 0.208 132 L C 2.586 179.352 176.870 -0.172 0.000 1.077 132 L CA 1.735 56.386 54.840 -0.315 0.000 0.747 132 L CB -0.789 41.024 42.059 -0.410 0.000 0.896 132 L HN 0.341 nan 8.230 nan 0.000 0.432 133 S N -1.917 113.706 115.700 -0.130 0.000 2.453 133 S HA -0.012 4.468 4.470 0.017 0.000 0.231 133 S C 1.160 175.700 174.600 -0.102 0.000 1.005 133 S CA 0.067 58.220 58.200 -0.078 0.000 0.949 133 S CB -0.175 63.000 63.200 -0.042 0.000 0.774 133 S HN 0.241 nan 8.310 nan 0.000 0.510 134 S N 0.000 115.601 115.700 -0.165 0.000 2.498 134 S HA 0.000 4.480 4.470 0.017 0.000 0.327 134 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 134 S CB 0.000 63.085 63.200 -0.192 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517