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 3eje_1_A DATA FIRST_RESID 18 DATA SEQUENCE SHMSTIEERV KKIIGEQLGV KQEEVTNNAS FVEDLGADSL DTVELVMALE DATA SEQUENCE EEFDTEIPDE EAEKITTVQA AIDYINGH 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 18 S HA 0.000 nan 4.470 nan 0.000 0.000 18 S C 0.000 174.731 174.600 0.219 0.000 0.000 18 S CA 0.000 58.287 58.200 0.146 0.000 0.000 18 S CB 0.000 63.228 63.200 0.046 0.000 0.000 19 H N 0.601 119.677 119.070 0.009 0.000 3.003 19 H HA 0.518 5.074 4.556 -0.000 0.000 0.327 19 H C -1.068 174.267 175.328 0.012 0.000 1.353 19 H CA -1.103 54.952 56.048 0.011 0.000 1.142 19 H CB 0.420 30.190 29.762 0.013 0.000 1.864 19 H HN 0.679 nan 8.280 nan 0.000 0.529 20 M N 1.264 120.886 119.600 0.037 0.000 2.245 20 M HA 0.099 4.579 4.480 -0.000 0.000 0.330 20 M C 0.403 176.687 176.300 -0.026 0.000 1.098 20 M CA 0.029 55.319 55.300 -0.016 0.000 1.172 20 M CB 0.220 32.840 32.600 0.033 0.000 1.467 20 M HN 0.560 nan 8.290 nan 0.000 0.454 21 S N 1.893 117.566 115.700 -0.046 0.000 2.515 21 S HA 0.123 4.593 4.470 -0.000 0.000 0.285 21 S C 0.712 175.358 174.600 0.075 0.000 1.265 21 S CA -0.444 57.749 58.200 -0.011 0.000 1.079 21 S CB -0.099 63.088 63.200 -0.021 0.000 0.877 21 S HN 0.725 nan 8.310 nan 0.000 0.493 22 T N 1.304 115.935 114.554 0.128 0.000 2.788 22 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 22 T C 1.654 176.452 174.700 0.162 0.000 1.007 22 T CA -0.924 61.262 62.100 0.142 0.000 1.005 22 T CB 0.314 69.268 68.868 0.143 0.000 1.012 22 T HN 0.306 nan 8.240 nan 0.000 0.530 23 I N 0.588 121.263 120.570 0.174 0.000 2.151 23 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 23 I C 2.622 178.863 176.117 0.207 0.000 1.080 23 I CA 2.039 63.480 61.300 0.234 0.000 1.339 23 I CB -1.332 36.734 38.000 0.110 0.000 1.039 23 I HN 0.956 nan 8.210 nan 0.000 0.409 24 E N 1.163 121.443 120.200 0.132 0.000 2.077 24 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 24 E C 2.031 178.709 176.600 0.130 0.000 0.989 24 E CA 1.499 57.967 56.400 0.113 0.000 0.800 24 E CB 0.004 29.752 29.700 0.080 0.000 0.746 24 E HN 0.508 nan 8.360 nan 0.000 0.452 25 E N -0.056 120.221 120.200 0.129 0.000 2.106 25 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 25 E C 2.297 178.962 176.600 0.108 0.000 0.984 25 E CA 0.875 57.339 56.400 0.107 0.000 0.806 25 E CB 0.020 29.776 29.700 0.094 0.000 0.750 25 E HN 0.198 nan 8.360 nan 0.000 0.458 26 R N 0.206 120.794 120.500 0.147 0.000 2.075 26 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 26 R C 2.409 178.832 176.300 0.205 0.000 1.126 26 R CA 0.965 57.144 56.100 0.131 0.000 0.963 26 R CB -0.232 30.135 30.300 0.111 0.000 0.858 26 R HN 0.030 nan 8.270 nan 0.000 0.435 27 V N 1.431 121.538 119.914 0.322 0.000 2.295 27 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 27 V C 2.035 178.241 176.094 0.187 0.000 1.049 27 V CA 1.754 64.228 62.300 0.291 0.000 1.024 27 V CB -0.358 31.602 31.823 0.227 0.000 0.648 27 V HN 0.294 nan 8.190 nan 0.000 0.447 28 K N -0.190 120.298 120.400 0.146 0.000 2.155 28 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 28 K C 2.296 178.949 176.600 0.089 0.000 1.052 28 K CA 0.896 57.251 56.287 0.113 0.000 0.948 28 K CB -0.154 32.399 32.500 0.088 0.000 0.728 28 K HN 0.311 nan 8.250 nan 0.000 0.448 29 K N 1.350 121.796 120.400 0.076 0.000 2.057 29 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 29 K C 2.040 178.667 176.600 0.045 0.000 1.049 29 K CA 1.104 57.420 56.287 0.047 0.000 0.931 29 K CB -0.051 32.465 32.500 0.026 0.000 0.714 29 K HN 0.062 nan 8.250 nan 0.000 0.440 30 I N 1.004 121.608 120.570 0.057 0.000 2.179 30 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 30 I C 2.243 178.392 176.117 0.053 0.000 1.088 30 I CA 1.257 62.585 61.300 0.047 0.000 1.357 30 I CB -0.216 37.822 38.000 0.064 0.000 1.051 30 I HN 0.148 nan 8.210 nan 0.000 0.409 31 I N 0.577 121.200 120.570 0.089 0.000 2.208 31 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 31 I C 2.664 178.830 176.117 0.082 0.000 1.097 31 I CA 1.672 63.037 61.300 0.109 0.000 1.363 31 I CB -0.956 37.164 38.000 0.200 0.000 1.051 31 I HN 0.279 nan 8.210 nan 0.000 0.413 32 G N 0.291 109.132 108.800 0.069 0.000 2.421 32 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 32 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 32 G C 1.547 176.468 174.900 0.035 0.000 1.171 32 G CA 0.637 45.767 45.100 0.050 0.000 0.775 32 G HN 0.415 nan 8.290 nan 0.000 0.543 33 E N -0.356 119.861 120.200 0.028 0.000 2.150 33 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 33 E C 2.466 179.074 176.600 0.014 0.000 0.985 33 E CA 1.072 57.482 56.400 0.016 0.000 0.814 33 E CB -0.032 29.673 29.700 0.008 0.000 0.752 33 E HN 0.462 nan 8.360 nan 0.000 0.466 34 Q N 0.721 120.531 119.800 0.017 0.000 2.083 34 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 34 Q C 1.607 177.616 176.000 0.016 0.000 0.969 34 Q CA 1.281 57.090 55.803 0.010 0.000 0.838 34 Q CB 0.162 28.901 28.738 0.001 0.000 0.900 34 Q HN 0.249 nan 8.270 nan 0.000 0.436 35 L N -1.277 119.964 121.223 0.030 0.000 2.640 35 L HA 0.390 4.730 4.340 -0.000 0.000 0.230 35 L C 0.898 177.786 176.870 0.029 0.000 1.123 35 L CA 0.223 55.084 54.840 0.035 0.000 0.900 35 L CB 0.265 42.359 42.059 0.059 0.000 1.146 35 L HN 0.448 nan 8.230 nan 0.000 0.484 36 G N 1.445 110.260 108.800 0.024 0.000 2.176 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 36 G C 0.140 175.053 174.900 0.021 0.000 1.024 36 G CA 0.356 45.468 45.100 0.019 0.000 0.755 36 G HN 0.256 nan 8.290 nan 0.000 0.507 37 V N -3.872 116.058 119.914 0.027 0.000 2.881 37 V HA 0.831 4.951 4.120 -0.000 0.000 0.316 37 V C 0.560 176.670 176.094 0.026 0.000 1.070 37 V CA -1.924 60.392 62.300 0.026 0.000 0.976 37 V CB 1.582 33.424 31.823 0.032 0.000 1.038 37 V HN 0.251 nan 8.190 nan 0.000 0.446 38 K N 1.086 121.499 120.400 0.022 0.000 2.295 38 K HA 0.170 4.490 4.320 -0.000 0.000 0.270 38 K C 0.990 177.606 176.600 0.026 0.000 1.011 38 K CA 0.002 56.302 56.287 0.021 0.000 0.953 38 K CB 0.723 33.233 32.500 0.017 0.000 0.956 38 K HN 0.842 nan 8.250 nan 0.000 0.477 39 Q N 2.028 121.845 119.800 0.028 0.000 2.224 39 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 39 Q C 0.910 176.930 176.000 0.034 0.000 0.970 39 Q CA 1.333 57.157 55.803 0.035 0.000 0.865 39 Q CB 0.351 29.109 28.738 0.033 0.000 0.922 39 Q HN 0.534 nan 8.270 nan 0.000 0.445 40 E N 0.640 120.857 120.200 0.027 0.000 2.051 40 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 40 E C 1.657 178.269 176.600 0.020 0.000 0.991 40 E CA 1.015 57.429 56.400 0.024 0.000 0.799 40 E CB -0.139 29.573 29.700 0.020 0.000 0.748 40 E HN 0.478 nan 8.360 nan 0.000 0.449 41 E N 1.066 121.277 120.200 0.019 0.000 2.333 41 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 41 E C 0.465 177.072 176.600 0.012 0.000 1.007 41 E CA 0.036 56.444 56.400 0.014 0.000 0.845 41 E CB 0.308 30.016 29.700 0.015 0.000 0.766 41 E HN -0.080 nan 8.360 nan 0.000 0.507 42 V N 2.610 122.536 119.914 0.019 0.000 2.405 42 V HA 0.101 4.221 4.120 -0.000 0.000 0.264 42 V C -0.039 176.057 176.094 0.003 0.000 1.048 42 V CA -0.074 62.235 62.300 0.016 0.000 0.966 42 V CB 0.630 32.478 31.823 0.042 0.000 1.015 42 V HN 0.239 nan 8.190 nan 0.000 0.477 43 T N 3.041 117.583 114.554 -0.020 0.000 2.918 43 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 43 T C 0.911 175.581 174.700 -0.049 0.000 1.001 43 T CA -0.491 61.593 62.100 -0.026 0.000 1.041 43 T CB 1.079 69.930 68.868 -0.029 0.000 1.028 43 T HN 0.600 nan 8.240 nan 0.000 0.511 44 N N 0.988 119.666 118.700 -0.037 0.000 2.244 44 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 44 N C 1.304 176.766 175.510 -0.080 0.000 1.016 44 N CA 0.674 53.697 53.050 -0.045 0.000 0.866 44 N CB -0.290 38.185 38.487 -0.020 0.000 0.980 44 N HN 0.516 nan 8.380 nan 0.000 0.430 45 N N 0.078 118.733 118.700 -0.075 0.000 2.398 45 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 45 N C -0.496 174.940 175.510 -0.123 0.000 1.122 45 N CA -0.038 52.961 53.050 -0.085 0.000 0.866 45 N CB 0.045 38.499 38.487 -0.054 0.000 0.970 45 N HN 0.173 nan 8.380 nan 0.000 0.462 46 A N 0.231 122.960 122.820 -0.152 0.000 2.488 46 A HA 0.255 4.575 4.320 -0.000 0.000 0.249 46 A C 0.612 178.013 177.584 -0.305 0.000 1.083 46 A CA -0.125 51.806 52.037 -0.177 0.000 0.768 46 A CB 0.165 19.079 19.000 -0.144 0.000 1.017 46 A HN 0.147 nan 8.150 nan 0.000 0.496 47 S N 1.771 117.338 115.700 -0.222 0.000 2.545 47 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 47 S C 0.811 175.292 174.600 -0.198 0.000 1.299 47 S CA -0.473 57.588 58.200 -0.232 0.000 1.048 47 S CB -0.217 62.929 63.200 -0.090 0.000 0.938 47 S HN 0.467 nan 8.310 nan 0.000 0.496 48 F N 3.273 123.221 119.950 -0.004 0.000 2.102 48 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 48 F C 2.302 178.100 175.800 -0.004 0.000 1.105 48 F CA 1.132 59.130 58.000 -0.004 0.000 1.239 48 F CB -0.414 38.582 39.000 -0.007 0.000 0.991 48 F HN 0.447 nan 8.300 nan 0.000 0.474 49 V N -0.599 119.421 119.914 0.176 0.000 2.302 49 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 49 V C 2.066 178.193 176.094 0.054 0.000 1.036 49 V CA 1.742 64.100 62.300 0.097 0.000 1.020 49 V CB -0.488 31.379 31.823 0.074 0.000 0.657 49 V HN 0.137 nan 8.190 nan 0.000 0.453 50 E N 0.313 120.532 120.200 0.033 0.000 2.028 50 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 50 E C 1.991 178.595 176.600 0.006 0.000 0.984 50 E CA 1.432 57.839 56.400 0.013 0.000 0.800 50 E CB -0.190 29.511 29.700 0.001 0.000 0.758 50 E HN 0.556 nan 8.360 nan 0.000 0.448 51 D N -0.450 119.946 120.400 -0.007 0.000 2.149 51 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 51 D C 1.808 178.110 176.300 0.003 0.000 0.967 51 D CA 0.706 54.698 54.000 -0.014 0.000 0.848 51 D CB 0.070 40.844 40.800 -0.043 0.000 0.998 51 D HN 0.137 nan 8.370 nan 0.000 0.474 52 L N -0.287 120.948 121.223 0.019 0.000 2.529 52 L HA 0.219 4.559 4.340 -0.000 0.000 0.223 52 L C 1.121 178.026 176.870 0.059 0.000 1.113 52 L CA 0.332 55.201 54.840 0.048 0.000 0.861 52 L CB 0.134 42.248 42.059 0.091 0.000 1.012 52 L HN 0.100 nan 8.230 nan 0.000 0.461 53 G N 0.914 109.747 108.800 0.055 0.000 2.212 53 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.255 53 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.255 53 G C 0.261 175.190 174.900 0.049 0.000 1.062 53 G CA 0.047 45.173 45.100 0.044 0.000 0.815 53 G HN 0.457 nan 8.290 nan 0.000 0.497 54 A N 0.289 123.152 122.820 0.072 0.000 2.409 54 A HA 0.592 4.912 4.320 -0.000 0.000 0.267 54 A C 0.728 178.332 177.584 0.034 0.000 1.127 54 A CA 0.499 52.570 52.037 0.057 0.000 0.795 54 A CB 0.359 19.407 19.000 0.079 0.000 1.061 54 A HN 0.909 nan 8.150 nan 0.000 0.502 55 D N 1.122 121.531 120.400 0.016 0.000 2.478 55 D HA 0.259 4.898 4.640 -0.000 0.000 0.274 55 D C 1.116 177.415 176.300 -0.003 0.000 1.234 55 D CA 0.171 54.176 54.000 0.008 0.000 1.069 55 D CB 0.053 40.856 40.800 0.005 0.000 1.113 55 D HN 0.329 nan 8.370 nan 0.000 0.571 56 S N -1.450 114.246 115.700 -0.006 0.000 2.607 56 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 56 S C 1.432 176.020 174.600 -0.019 0.000 0.969 56 S CA -0.016 58.177 58.200 -0.012 0.000 0.927 56 S CB -0.380 62.814 63.200 -0.009 0.000 0.772 56 S HN 0.445 nan 8.310 nan 0.000 0.533 57 L N 1.477 122.689 121.223 -0.018 0.000 2.362 57 L HA 0.288 4.628 4.340 -0.000 0.000 0.204 57 L C 1.531 178.381 176.870 -0.032 0.000 1.060 57 L CA 1.297 56.123 54.840 -0.023 0.000 0.827 57 L CB -0.451 41.598 42.059 -0.017 0.000 1.027 57 L HN -0.032 nan 8.230 nan 0.000 0.474 58 D N -0.158 120.225 120.400 -0.028 0.000 2.116 58 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 58 D C 2.019 178.275 176.300 -0.073 0.000 0.998 58 D CA 2.279 56.257 54.000 -0.036 0.000 0.836 58 D CB -0.288 40.502 40.800 -0.016 0.000 0.951 58 D HN 0.552 nan 8.370 nan 0.000 0.449 59 T N -1.247 113.258 114.554 -0.081 0.000 2.867 59 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 59 T C 2.234 176.855 174.700 -0.132 0.000 1.057 59 T CA 0.918 62.935 62.100 -0.138 0.000 1.136 59 T CB -0.624 68.181 68.868 -0.105 0.000 0.874 59 T HN -0.024 nan 8.240 nan 0.000 0.466 60 V N 1.954 121.816 119.914 -0.086 0.000 2.307 60 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 60 V C 2.775 178.826 176.094 -0.072 0.000 1.045 60 V CA 1.894 64.150 62.300 -0.074 0.000 1.024 60 V CB -0.662 31.131 31.823 -0.050 0.000 0.651 60 V HN 0.556 nan 8.190 nan 0.000 0.449 61 E N -0.300 119.862 120.200 -0.063 0.000 2.204 61 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 61 E C 2.100 178.661 176.600 -0.065 0.000 0.989 61 E CA 0.839 57.207 56.400 -0.053 0.000 0.824 61 E CB -0.104 29.572 29.700 -0.039 0.000 0.756 61 E HN 0.391 nan 8.360 nan 0.000 0.477 62 L N 0.423 121.585 121.223 -0.102 0.000 2.027 62 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 62 L C 2.254 179.052 176.870 -0.120 0.000 1.074 62 L CA 1.164 55.923 54.840 -0.134 0.000 0.745 62 L CB -0.170 41.735 42.059 -0.257 0.000 0.898 62 L HN -0.053 nan 8.230 nan 0.000 0.433 63 V N -0.574 119.259 119.914 -0.136 0.000 2.343 63 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 63 V C 2.498 178.561 176.094 -0.051 0.000 1.051 63 V CA 2.206 64.441 62.300 -0.108 0.000 1.036 63 V CB -0.561 31.189 31.823 -0.122 0.000 0.654 63 V HN 0.428 nan 8.190 nan 0.000 0.451 64 M N -0.037 119.536 119.600 -0.046 0.000 2.108 64 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 64 M C 2.401 178.695 176.300 -0.009 0.000 1.066 64 M CA 2.253 57.538 55.300 -0.024 0.000 1.107 64 M CB -0.630 31.954 32.600 -0.027 0.000 1.356 64 M HN 0.407 nan 8.290 nan 0.000 0.406 65 A N 0.363 123.175 122.820 -0.014 0.000 1.930 65 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 65 A C 2.099 179.700 177.584 0.029 0.000 1.175 65 A CA 1.330 53.365 52.037 -0.004 0.000 0.627 65 A CB -0.816 18.177 19.000 -0.011 0.000 0.815 65 A HN 0.440 nan 8.150 nan 0.000 0.443 66 L N -0.848 120.418 121.223 0.071 0.000 2.072 66 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 66 L C 2.558 179.573 176.870 0.242 0.000 1.079 66 L CA 1.381 56.348 54.840 0.213 0.000 0.752 66 L CB -0.505 41.659 42.059 0.174 0.000 0.906 66 L HN 0.434 nan 8.230 nan 0.000 0.436 67 E N -0.142 120.130 120.200 0.119 0.000 2.085 67 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 67 E C 2.073 178.725 176.600 0.086 0.000 0.994 67 E CA 1.432 57.895 56.400 0.104 0.000 0.801 67 E CB 0.010 29.739 29.700 0.047 0.000 0.743 67 E HN 0.458 nan 8.360 nan 0.000 0.453 68 E N 0.488 120.713 120.200 0.042 0.000 2.072 68 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 68 E C 2.014 178.592 176.600 -0.037 0.000 0.982 68 E CA 1.029 57.431 56.400 0.003 0.000 0.803 68 E CB 0.136 29.827 29.700 -0.015 0.000 0.755 68 E HN 0.033 nan 8.360 nan 0.000 0.453 69 E N -0.157 119.989 120.200 -0.090 0.000 2.077 69 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 69 E C 0.956 177.302 176.600 -0.422 0.000 0.989 69 E CA 1.372 57.582 56.400 -0.317 0.000 0.800 69 E CB -0.175 29.221 29.700 -0.507 0.000 0.746 69 E HN 0.299 nan 8.360 nan 0.000 0.452 70 F N 0.100 120.067 119.950 0.028 0.000 2.639 70 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 70 F C 0.150 175.972 175.800 0.036 0.000 1.097 70 F CA 0.007 58.029 58.000 0.037 0.000 1.294 70 F CB 0.175 39.207 39.000 0.054 0.000 1.027 70 F HN -0.128 nan 8.300 nan 0.000 0.550 71 D N 1.492 121.971 120.400 0.132 0.000 2.697 71 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 71 D C 0.048 176.417 176.300 0.114 0.000 1.167 71 D CA 1.114 55.169 54.000 0.093 0.000 0.656 71 D CB -0.536 40.302 40.800 0.062 0.000 1.025 71 D HN 0.274 nan 8.370 nan 0.000 0.419 72 T N -0.318 114.318 114.554 0.136 0.000 2.887 72 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 72 T C -1.308 173.455 174.700 0.104 0.000 1.087 72 T CA -0.720 61.458 62.100 0.130 0.000 1.009 72 T CB 1.758 70.730 68.868 0.173 0.000 1.203 72 T HN 0.076 nan 8.240 nan 0.000 0.518 73 E N 2.363 122.621 120.200 0.097 0.000 2.182 73 E HA 0.456 4.806 4.350 -0.000 0.000 0.258 73 E C -0.631 176.014 176.600 0.075 0.000 0.879 73 E CA -0.674 55.767 56.400 0.068 0.000 0.754 73 E CB 0.471 30.202 29.700 0.052 0.000 1.162 73 E HN 0.514 nan 8.360 nan 0.000 0.419 74 I N 5.082 125.669 120.570 0.028 0.000 2.312 74 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 74 I C -1.979 174.108 176.117 -0.049 0.000 1.031 74 I CA -2.394 58.882 61.300 -0.040 0.000 1.293 74 I CB 0.284 38.166 38.000 -0.198 0.000 1.403 74 I HN 0.365 nan 8.210 nan 0.000 0.484 75 P HA 0.132 nan 4.420 nan 0.000 0.269 75 P C 0.211 177.476 177.300 -0.059 0.000 1.215 75 P CA -0.112 62.974 63.100 -0.025 0.000 0.780 75 P CB 0.833 32.536 31.700 0.004 0.000 0.898 76 D N 0.689 121.063 120.400 -0.044 0.000 2.182 76 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 76 D C 1.552 177.820 176.300 -0.053 0.000 0.986 76 D CA 1.344 55.313 54.000 -0.051 0.000 0.847 76 D CB -0.174 40.605 40.800 -0.034 0.000 0.942 76 D HN 0.561 nan 8.370 nan 0.000 0.467 77 E N 0.198 120.376 120.200 -0.037 0.000 2.085 77 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 77 E C 1.837 178.410 176.600 -0.046 0.000 0.994 77 E CA 0.842 57.226 56.400 -0.028 0.000 0.801 77 E CB 0.105 29.802 29.700 -0.006 0.000 0.743 77 E HN 0.318 nan 8.360 nan 0.000 0.453 78 E N 0.054 120.209 120.200 -0.076 0.000 2.158 78 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 78 E C 1.961 178.424 176.600 -0.228 0.000 0.982 78 E CA 0.721 57.039 56.400 -0.137 0.000 0.823 78 E CB -0.100 29.492 29.700 -0.180 0.000 0.766 78 E HN 0.197 nan 8.360 nan 0.000 0.468 79 A N 1.554 124.243 122.820 -0.218 0.000 1.969 79 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 79 A C 1.998 179.507 177.584 -0.124 0.000 1.169 79 A CA 1.236 53.148 52.037 -0.208 0.000 0.635 79 A CB -0.385 18.511 19.000 -0.174 0.000 0.810 79 A HN 0.173 nan 8.150 nan 0.000 0.445 80 E N -0.106 120.043 120.200 -0.085 0.000 2.153 80 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 80 E C 1.911 178.494 176.600 -0.029 0.000 0.988 80 E CA 1.215 57.587 56.400 -0.046 0.000 0.811 80 E CB -0.098 29.583 29.700 -0.033 0.000 0.746 80 E HN 0.606 nan 8.360 nan 0.000 0.466 81 K N 0.415 120.792 120.400 -0.039 0.000 2.103 81 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 81 K C 0.681 177.282 176.600 0.001 0.000 1.052 81 K CA 0.527 56.805 56.287 -0.014 0.000 0.945 81 K CB 0.015 32.509 32.500 -0.010 0.000 0.722 81 K HN 0.095 nan 8.250 nan 0.000 0.443 82 I N 2.297 122.854 120.570 -0.021 0.000 2.421 82 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 82 I C 1.144 177.344 176.117 0.138 0.000 1.089 82 I CA 0.194 61.517 61.300 0.040 0.000 1.354 82 I CB 0.902 38.889 38.000 -0.022 0.000 1.413 82 I HN 0.207 nan 8.210 nan 0.000 0.513 83 T N -0.600 114.057 114.554 0.172 0.000 2.986 83 T HA 0.120 4.470 4.350 -0.000 0.000 0.264 83 T C 0.558 175.312 174.700 0.091 0.000 0.964 83 T CA -0.144 62.083 62.100 0.212 0.000 0.895 83 T CB 0.510 69.430 68.868 0.087 0.000 1.163 83 T HN 0.489 nan 8.240 nan 0.000 0.517 84 T N 0.316 114.838 114.554 -0.054 0.000 2.916 84 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 84 T C 1.225 175.674 174.700 -0.418 0.000 1.055 84 T CA -0.351 61.518 62.100 -0.386 0.000 1.009 84 T CB 1.831 70.583 68.868 -0.192 0.000 1.118 84 T HN -0.107 nan 8.240 nan 0.000 0.497 85 V N 2.710 122.275 119.914 -0.583 0.000 2.332 85 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 85 V C 2.658 178.737 176.094 -0.025 0.000 1.055 85 V CA 2.095 64.249 62.300 -0.244 0.000 1.038 85 V CB -0.703 31.005 31.823 -0.192 0.000 0.651 85 V HN 0.809 nan 8.190 nan 0.000 0.450 86 Q N 0.606 120.373 119.800 -0.054 0.000 2.124 86 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 86 Q C 2.135 178.153 176.000 0.031 0.000 0.977 86 Q CA 2.042 57.842 55.803 -0.005 0.000 0.850 86 Q CB -0.598 28.129 28.738 -0.018 0.000 0.901 86 Q HN 0.605 nan 8.270 nan 0.000 0.429 87 A N 0.053 122.895 122.820 0.037 0.000 1.933 87 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 87 A C 2.245 179.899 177.584 0.117 0.000 1.175 87 A CA 1.709 53.792 52.037 0.076 0.000 0.628 87 A CB -1.034 18.008 19.000 0.070 0.000 0.814 87 A HN 0.497 nan 8.150 nan 0.000 0.444 88 A N 0.154 123.063 122.820 0.148 0.000 1.873 88 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 88 A C 2.105 179.742 177.584 0.089 0.000 1.186 88 A CA 1.489 53.612 52.037 0.143 0.000 0.616 88 A CB -0.626 18.523 19.000 0.247 0.000 0.823 88 A HN 0.484 nan 8.150 nan 0.000 0.442 89 I N 0.017 120.629 120.570 0.070 0.000 2.208 89 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 89 I C 1.852 177.980 176.117 0.019 0.000 1.097 89 I CA 1.592 62.904 61.300 0.019 0.000 1.363 89 I CB -0.557 37.462 38.000 0.031 0.000 1.051 89 I HN 0.231 nan 8.210 nan 0.000 0.413 90 D N 0.024 120.457 120.400 0.055 0.000 2.144 90 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 90 D C 1.936 178.297 176.300 0.102 0.000 0.984 90 D CA 1.342 55.380 54.000 0.064 0.000 0.834 90 D CB -0.352 40.491 40.800 0.072 0.000 0.955 90 D HN 0.397 nan 8.370 nan 0.000 0.465 91 Y N 0.739 121.048 120.300 0.014 0.000 2.242 91 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 91 Y C 2.063 178.000 175.900 0.063 0.000 1.137 91 Y CA 1.129 59.248 58.100 0.031 0.000 1.181 91 Y CB -0.124 38.268 38.460 -0.113 0.000 0.989 91 Y HN -0.100 nan 8.280 nan 0.000 0.527 92 I N 0.170 120.745 120.570 0.009 0.000 2.439 92 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 92 I C 1.863 177.889 176.117 -0.152 0.000 1.139 92 I CA 0.847 62.037 61.300 -0.183 0.000 1.438 92 I CB -0.399 37.277 38.000 -0.539 0.000 1.085 92 I HN 0.241 nan 8.210 nan 0.000 0.427 93 N N 1.015 119.659 118.700 -0.093 0.000 2.244 93 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 93 N C 1.089 176.549 175.510 -0.085 0.000 1.016 93 N CA 0.951 53.961 53.050 -0.067 0.000 0.866 93 N CB -0.313 38.151 38.487 -0.038 0.000 0.980 93 N HN 0.350 nan 8.380 nan 0.000 0.430 94 G N -0.979 107.759 108.800 -0.104 0.000 2.563 94 G HA2 0.346 4.306 3.960 -0.000 0.000 0.283 94 G HA3 0.346 4.306 3.960 -0.000 0.000 0.283 94 G C -0.656 174.095 174.900 -0.249 0.000 1.309 94 G CA -0.083 44.856 45.100 -0.268 0.000 1.022 94 G HN 0.480 nan 8.290 nan 0.000 0.501 95 H N 0.000 118.909 119.070 -0.269 0.000 2.539 95 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 95 H CA 0.000 55.885 56.048 -0.273 0.000 1.023 95 H CB 0.000 29.424 29.762 -0.564 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496