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 2ieq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AINNIVASFS SVNDAITQTA EAIHTVTIAL NKIQDVVNQQ GSALNHLTSQ DATA SEQUENCE XXXXXXXXXX XXXXXXXLTY LNLSSELKQL EAKTASLFQT TVELQGLIDQ DATA SEQUENCE INSTY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 I N 1.933 122.513 120.570 0.018 0.000 2.194 3 I HA -0.260 3.908 4.170 -0.003 0.000 0.246 3 I C 1.997 178.137 176.117 0.038 0.000 1.093 3 I CA 1.799 63.119 61.300 0.033 0.000 1.355 3 I CB -1.020 37.000 38.000 0.033 0.000 1.046 3 I HN 0.413 nan 8.210 nan 0.000 0.413 4 N N 1.228 119.943 118.700 0.026 0.000 2.104 4 N HA -0.209 4.530 4.740 -0.003 0.000 0.190 4 N C 1.511 177.035 175.510 0.023 0.000 1.024 4 N CA 1.597 54.663 53.050 0.027 0.000 0.853 4 N CB -0.682 37.816 38.487 0.018 0.000 1.008 4 N HN 0.541 nan 8.380 nan 0.000 0.424 5 N N 0.481 119.186 118.700 0.009 0.000 2.300 5 N HA 0.099 4.838 4.740 -0.003 0.000 0.179 5 N C 1.822 177.319 175.510 -0.023 0.000 1.016 5 N CA 0.288 53.334 53.050 -0.007 0.000 0.876 5 N CB 0.071 38.548 38.487 -0.017 0.000 0.979 5 N HN 0.165 nan 8.380 nan 0.000 0.432 6 I N 0.275 120.839 120.570 -0.010 0.000 2.179 6 I HA -0.253 3.916 4.170 -0.003 0.000 0.242 6 I C 1.989 178.147 176.117 0.069 0.000 1.088 6 I CA 0.901 62.190 61.300 -0.019 0.000 1.357 6 I CB -0.254 37.773 38.000 0.046 0.000 1.051 6 I HN -0.006 nan 8.210 nan 0.000 0.409 7 V N 0.980 120.967 119.914 0.121 0.000 2.287 7 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 7 V C 2.669 178.833 176.094 0.117 0.000 1.053 7 V CA 2.174 64.568 62.300 0.157 0.000 1.027 7 V CB -1.003 30.881 31.823 0.103 0.000 0.646 7 V HN 0.529 nan 8.190 nan 0.000 0.447 8 A N -0.846 122.007 122.820 0.056 0.000 1.969 8 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 8 A C 2.461 180.055 177.584 0.017 0.000 1.169 8 A CA 2.117 54.175 52.037 0.035 0.000 0.635 8 A CB -0.538 18.471 19.000 0.015 0.000 0.810 8 A HN 0.521 nan 8.150 nan 0.000 0.445 9 S N -0.748 114.931 115.700 -0.034 0.000 2.357 9 S HA -0.050 4.418 4.470 -0.003 0.000 0.221 9 S C 1.583 176.123 174.600 -0.101 0.000 1.031 9 S CA 1.236 59.369 58.200 -0.112 0.000 0.982 9 S CB -0.504 62.564 63.200 -0.219 0.000 0.853 9 S HN 0.520 nan 8.310 nan 0.000 0.458 10 F N 2.405 122.360 119.950 0.007 0.000 2.161 10 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 10 F C 2.749 178.555 175.800 0.010 0.000 1.089 10 F CA 0.845 58.849 58.000 0.008 0.000 1.282 10 F CB -0.983 38.022 39.000 0.009 0.000 1.010 10 F HN 0.101 nan 8.300 nan 0.000 0.485 11 S N -0.970 114.843 115.700 0.189 0.000 2.382 11 S HA -0.220 4.248 4.470 -0.003 0.000 0.228 11 S C 2.320 176.968 174.600 0.080 0.000 1.027 11 S CA 1.335 59.603 58.200 0.114 0.000 0.991 11 S CB -0.634 62.615 63.200 0.081 0.000 0.823 11 S HN 0.400 nan 8.310 nan 0.000 0.469 12 S N 0.905 116.639 115.700 0.057 0.000 2.368 12 S HA -0.086 4.383 4.470 -0.003 0.000 0.225 12 S C 1.908 176.533 174.600 0.041 0.000 1.030 12 S CA 1.266 59.486 58.200 0.034 0.000 0.999 12 S CB -0.379 62.825 63.200 0.007 0.000 0.844 12 S HN 0.306 nan 8.310 nan 0.000 0.459 13 V N 2.505 122.452 119.914 0.056 0.000 2.343 13 V HA -0.119 4.000 4.120 -0.003 0.000 0.247 13 V C 2.559 178.700 176.094 0.078 0.000 1.051 13 V CA 2.045 64.385 62.300 0.067 0.000 1.036 13 V CB -1.008 30.882 31.823 0.110 0.000 0.654 13 V HN 0.522 nan 8.190 nan 0.000 0.451 14 N N 0.363 119.123 118.700 0.099 0.000 2.166 14 N HA -0.184 4.555 4.740 -0.003 0.000 0.186 14 N C 1.611 177.159 175.510 0.063 0.000 1.019 14 N CA 1.598 54.696 53.050 0.080 0.000 0.856 14 N CB -0.355 38.182 38.487 0.083 0.000 0.993 14 N HN 0.547 nan 8.380 nan 0.000 0.426 15 D N -0.308 120.127 120.400 0.058 0.000 2.144 15 D HA -0.041 4.598 4.640 -0.003 0.000 0.199 15 D C 1.684 178.008 176.300 0.039 0.000 0.984 15 D CA 1.368 55.398 54.000 0.050 0.000 0.834 15 D CB -0.284 40.541 40.800 0.042 0.000 0.955 15 D HN 0.309 nan 8.370 nan 0.000 0.465 16 A N -0.024 122.814 122.820 0.031 0.000 1.930 16 A HA -0.074 4.245 4.320 -0.003 0.000 0.217 16 A C 2.458 180.045 177.584 0.005 0.000 1.175 16 A CA 1.056 53.103 52.037 0.017 0.000 0.627 16 A CB -0.675 18.334 19.000 0.015 0.000 0.815 16 A HN 0.369 nan 8.150 nan 0.000 0.443 17 I N -0.532 120.043 120.570 0.009 0.000 2.252 17 I HA -0.207 3.962 4.170 -0.003 0.000 0.245 17 I C 2.577 178.661 176.117 -0.055 0.000 1.102 17 I CA 1.646 62.934 61.300 -0.020 0.000 1.385 17 I CB -0.631 37.368 38.000 -0.002 0.000 1.064 17 I HN 0.237 nan 8.210 nan 0.000 0.414 18 T N 0.198 114.755 114.554 0.005 0.000 2.665 18 T HA -0.269 4.080 4.350 -0.003 0.000 0.268 18 T C 1.881 176.590 174.700 0.014 0.000 1.035 18 T CA 1.519 63.649 62.100 0.051 0.000 1.151 18 T CB -0.308 68.642 68.868 0.138 0.000 0.862 18 T HN 0.409 nan 8.240 nan 0.000 0.438 19 Q N 0.122 119.933 119.800 0.018 0.000 2.124 19 Q HA -0.084 4.255 4.340 -0.003 0.000 0.202 19 Q C 2.637 178.626 176.000 -0.017 0.000 0.977 19 Q CA 1.491 57.305 55.803 0.018 0.000 0.850 19 Q CB -0.298 28.451 28.738 0.018 0.000 0.901 19 Q HN 0.463 nan 8.270 nan 0.000 0.429 20 T N 0.692 115.216 114.554 -0.049 0.000 2.777 20 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 20 T C 1.892 176.517 174.700 -0.124 0.000 1.040 20 T CA 1.133 63.193 62.100 -0.068 0.000 1.141 20 T CB -0.240 68.588 68.868 -0.066 0.000 0.868 20 T HN 0.380 nan 8.240 nan 0.000 0.444 21 A N 1.638 124.307 122.820 -0.253 0.000 1.902 21 A HA -0.132 4.187 4.320 -0.003 0.000 0.217 21 A C 2.204 179.633 177.584 -0.258 0.000 1.181 21 A CA 1.595 53.350 52.037 -0.470 0.000 0.623 21 A CB -0.541 17.698 19.000 -1.269 0.000 0.818 21 A HN 0.549 nan 8.150 nan 0.000 0.443 22 E N -0.331 119.810 120.200 -0.099 0.000 2.077 22 E HA -0.114 4.235 4.350 -0.003 0.000 0.193 22 E C 2.325 178.989 176.600 0.107 0.000 0.989 22 E CA 0.955 57.426 56.400 0.118 0.000 0.800 22 E CB -0.274 29.515 29.700 0.148 0.000 0.746 22 E HN 0.623 nan 8.360 nan 0.000 0.452 23 A N 1.101 123.942 122.820 0.035 0.000 1.898 23 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 23 A C 2.164 179.758 177.584 0.017 0.000 1.181 23 A CA 1.053 53.105 52.037 0.024 0.000 0.620 23 A CB -0.565 18.437 19.000 0.002 0.000 0.819 23 A HN 0.140 nan 8.150 nan 0.000 0.442 24 I N -1.152 119.418 120.570 0.001 0.000 2.286 24 I HA -0.289 3.879 4.170 -0.003 0.000 0.248 24 I C 2.535 178.676 176.117 0.039 0.000 1.115 24 I CA 1.585 62.886 61.300 0.002 0.000 1.392 24 I CB -0.543 37.443 38.000 -0.025 0.000 1.065 24 I HN 0.559 nan 8.210 nan 0.000 0.418 25 H N 0.943 120.011 119.070 -0.004 0.000 2.319 25 H HA -0.197 4.358 4.556 -0.002 0.000 0.297 25 H C 2.153 177.498 175.328 0.028 0.000 1.097 25 H CA 2.259 58.328 56.048 0.035 0.000 1.285 25 H CB 0.105 29.920 29.762 0.089 0.000 1.368 25 H HN 0.245 nan 8.280 nan 0.000 0.495 26 T N 0.596 115.105 114.554 -0.075 0.000 2.746 26 T HA -0.101 4.248 4.350 -0.003 0.000 0.267 26 T C 2.312 176.947 174.700 -0.108 0.000 1.039 26 T CA 1.217 63.246 62.100 -0.118 0.000 1.142 26 T CB -0.394 68.466 68.868 -0.013 0.000 0.866 26 T HN 0.142 nan 8.240 nan 0.000 0.444 27 V N 1.673 121.549 119.914 -0.063 0.000 2.407 27 V HA -0.200 3.919 4.120 -0.003 0.000 0.248 27 V C 2.764 178.818 176.094 -0.067 0.000 1.055 27 V CA 2.024 64.293 62.300 -0.051 0.000 1.049 27 V CB -1.163 30.642 31.823 -0.030 0.000 0.662 27 V HN 0.545 nan 8.190 nan 0.000 0.455 28 T N 0.194 114.698 114.554 -0.083 0.000 2.746 28 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 28 T C 1.825 176.464 174.700 -0.102 0.000 1.039 28 T CA 1.777 63.832 62.100 -0.076 0.000 1.142 28 T CB -0.271 68.566 68.868 -0.052 0.000 0.866 28 T HN 0.348 nan 8.240 nan 0.000 0.444 29 I N 1.211 121.674 120.570 -0.178 0.000 2.179 29 I HA -0.186 3.982 4.170 -0.003 0.000 0.242 29 I C 2.912 178.977 176.117 -0.086 0.000 1.088 29 I CA 1.093 62.303 61.300 -0.150 0.000 1.357 29 I CB -0.476 37.401 38.000 -0.206 0.000 1.051 29 I HN 0.200 nan 8.210 nan 0.000 0.409 30 A N 0.990 123.763 122.820 -0.079 0.000 1.883 30 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 30 A C 2.284 179.841 177.584 -0.044 0.000 1.186 30 A CA 1.540 53.546 52.037 -0.052 0.000 0.624 30 A CB -0.954 18.020 19.000 -0.044 0.000 0.822 30 A HN 0.384 nan 8.150 nan 0.000 0.444 31 L N -0.642 120.554 121.223 -0.045 0.000 2.083 31 L HA -0.212 4.127 4.340 -0.003 0.000 0.209 31 L C 2.511 179.358 176.870 -0.039 0.000 1.083 31 L CA 1.688 56.504 54.840 -0.040 0.000 0.752 31 L CB -0.628 41.410 42.059 -0.035 0.000 0.899 31 L HN 0.592 nan 8.230 nan 0.000 0.433 32 N N 0.025 118.703 118.700 -0.037 0.000 2.120 32 N HA -0.200 4.538 4.740 -0.003 0.000 0.188 32 N C 1.850 177.344 175.510 -0.027 0.000 1.024 32 N CA 0.979 54.012 53.050 -0.028 0.000 0.852 32 N CB 0.152 38.626 38.487 -0.022 0.000 1.003 32 N HN 0.274 nan 8.380 nan 0.000 0.424 33 K N 0.430 120.812 120.400 -0.030 0.000 2.097 33 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 33 K C 1.997 178.580 176.600 -0.029 0.000 1.049 33 K CA 0.876 57.148 56.287 -0.025 0.000 0.933 33 K CB -0.026 32.459 32.500 -0.025 0.000 0.717 33 K HN 0.239 nan 8.250 nan 0.000 0.442 34 I N 1.256 121.805 120.570 -0.035 0.000 2.142 34 I HA -0.351 3.818 4.170 -0.003 0.000 0.240 34 I C 2.860 178.946 176.117 -0.052 0.000 1.078 34 I CA 1.376 62.653 61.300 -0.039 0.000 1.343 34 I CB -0.293 37.682 38.000 -0.041 0.000 1.046 34 I HN 0.285 nan 8.210 nan 0.000 0.405 35 Q N 0.939 120.702 119.800 -0.062 0.000 2.077 35 Q HA -0.293 4.045 4.340 -0.003 0.000 0.206 35 Q C 1.736 177.687 176.000 -0.083 0.000 0.989 35 Q CA 2.345 58.090 55.803 -0.097 0.000 0.853 35 Q CB -0.044 28.639 28.738 -0.091 0.000 0.907 35 Q HN 0.438 nan 8.270 nan 0.000 0.418 36 D N -0.399 119.976 120.400 -0.042 0.000 2.097 36 D HA -0.135 4.504 4.640 -0.003 0.000 0.195 36 D C 1.990 178.280 176.300 -0.016 0.000 0.989 36 D CA 1.382 55.373 54.000 -0.014 0.000 0.827 36 D CB -0.167 40.631 40.800 -0.003 0.000 0.966 36 D HN 0.176 nan 8.370 nan 0.000 0.456 37 V N 0.421 120.321 119.914 -0.023 0.000 2.323 37 V HA -0.158 3.960 4.120 -0.003 0.000 0.244 37 V C 2.619 178.698 176.094 -0.025 0.000 1.041 37 V CA 0.847 63.136 62.300 -0.019 0.000 1.025 37 V CB -0.365 31.447 31.823 -0.018 0.000 0.656 37 V HN 0.048 nan 8.190 nan 0.000 0.451 38 V N 0.839 120.728 119.914 -0.042 0.000 2.407 38 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 38 V C 2.291 178.357 176.094 -0.047 0.000 1.055 38 V CA 2.042 64.313 62.300 -0.049 0.000 1.049 38 V CB -0.769 31.011 31.823 -0.071 0.000 0.662 38 V HN 0.574 nan 8.190 nan 0.000 0.455 39 N N -0.332 118.332 118.700 -0.060 0.000 2.300 39 N HA -0.144 4.594 4.740 -0.003 0.000 0.179 39 N C 1.881 177.408 175.510 0.030 0.000 1.016 39 N CA 1.133 54.168 53.050 -0.025 0.000 0.876 39 N CB -0.246 38.214 38.487 -0.046 0.000 0.979 39 N HN 0.634 nan 8.380 nan 0.000 0.432 40 Q N 1.064 120.874 119.800 0.017 0.000 2.096 40 Q HA -0.164 4.175 4.340 -0.003 0.000 0.204 40 Q C 1.646 177.655 176.000 0.015 0.000 0.982 40 Q CA 1.435 57.249 55.803 0.019 0.000 0.850 40 Q CB 0.078 28.821 28.738 0.008 0.000 0.901 40 Q HN 0.431 nan 8.270 nan 0.000 0.422 41 Q N -0.743 119.060 119.800 0.006 0.000 2.123 41 Q HA -0.078 4.260 4.340 -0.003 0.000 0.199 41 Q C 2.089 178.099 176.000 0.017 0.000 0.966 41 Q CA 1.056 56.863 55.803 0.007 0.000 0.845 41 Q CB -0.196 28.541 28.738 -0.001 0.000 0.907 41 Q HN 0.566 nan 8.270 nan 0.000 0.439 42 G N 0.259 109.071 108.800 0.018 0.000 2.442 42 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.219 42 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.219 42 G C 1.513 176.444 174.900 0.051 0.000 1.141 42 G CA 1.020 46.139 45.100 0.031 0.000 0.763 42 G HN 0.224 nan 8.290 nan 0.000 0.554 43 S N 0.738 116.473 115.700 0.058 0.000 2.368 43 S HA 0.058 4.527 4.470 -0.003 0.000 0.224 43 S C 2.814 177.458 174.600 0.073 0.000 1.029 43 S CA 1.115 59.357 58.200 0.071 0.000 0.988 43 S CB -0.344 62.896 63.200 0.066 0.000 0.838 43 S HN 0.581 nan 8.310 nan 0.000 0.462 44 A N 1.262 124.109 122.820 0.045 0.000 1.902 44 A HA -0.032 4.286 4.320 -0.003 0.000 0.217 44 A C 2.118 179.743 177.584 0.068 0.000 1.181 44 A CA 1.212 53.272 52.037 0.037 0.000 0.623 44 A CB -0.760 18.245 19.000 0.007 0.000 0.818 44 A HN 0.446 nan 8.150 nan 0.000 0.443 45 L N -0.405 120.850 121.223 0.053 0.000 2.083 45 L HA -0.234 4.104 4.340 -0.003 0.000 0.209 45 L C 2.395 179.302 176.870 0.062 0.000 1.083 45 L CA 1.631 56.502 54.840 0.050 0.000 0.752 45 L CB -0.548 41.531 42.059 0.034 0.000 0.899 45 L HN 0.528 nan 8.230 nan 0.000 0.433 46 N N -1.564 117.178 118.700 0.070 0.000 2.025 46 N HA -0.271 4.467 4.740 -0.003 0.000 0.194 46 N C 1.934 177.487 175.510 0.070 0.000 1.044 46 N CA 1.106 54.193 53.050 0.062 0.000 0.851 46 N CB -0.230 38.295 38.487 0.063 0.000 1.036 46 N HN 0.347 nan 8.380 nan 0.000 0.422 47 H N 1.063 120.140 119.070 0.012 0.000 2.289 47 H HA -0.160 4.394 4.556 -0.003 0.000 0.294 47 H C 2.205 177.537 175.328 0.008 0.000 1.095 47 H CA 1.524 57.577 56.048 0.009 0.000 1.256 47 H CB -0.327 29.441 29.762 0.010 0.000 1.359 47 H HN 0.143 nan 8.280 nan 0.000 0.487 48 L N 0.541 121.877 121.223 0.187 0.000 2.201 48 L HA -0.109 4.230 4.340 -0.003 0.000 0.212 48 L C 2.455 179.351 176.870 0.043 0.000 1.105 48 L CA 1.704 56.616 54.840 0.120 0.000 0.775 48 L CB -0.479 41.636 42.059 0.093 0.000 0.913 48 L HN 0.239 nan 8.230 nan 0.000 0.440 49 T N -2.157 112.413 114.554 0.026 0.000 2.896 49 T HA -0.123 4.225 4.350 -0.003 0.000 0.263 49 T C 1.883 176.571 174.700 -0.021 0.000 1.050 49 T CA 1.210 63.313 62.100 0.005 0.000 1.140 49 T CB -0.235 68.638 68.868 0.009 0.000 0.877 49 T HN 0.489 nan 8.240 nan 0.000 0.457 50 S N 0.701 116.371 115.700 -0.049 0.000 2.584 50 S HA -0.000 4.468 4.470 -0.003 0.000 0.240 50 S C 0.741 175.276 174.600 -0.108 0.000 0.975 50 S CA 0.416 58.563 58.200 -0.089 0.000 0.949 50 S CB -0.275 62.842 63.200 -0.139 0.000 0.761 50 S HN 0.496 nan 8.310 nan 0.000 0.536 70 T N 1.528 116.110 114.554 0.046 0.000 2.934 70 T HA 0.119 4.468 4.350 -0.003 0.000 0.306 70 T C -0.408 174.349 174.700 0.095 0.000 1.042 70 T CA 0.447 62.587 62.100 0.065 0.000 1.145 70 T CB -0.089 68.801 68.868 0.037 0.000 0.982 70 T HN 0.379 nan 8.240 nan 0.000 0.544 71 Y N 3.898 124.201 120.300 0.005 0.000 2.377 71 Y HA 0.392 4.940 4.550 -0.003 0.000 0.330 71 Y C -0.131 175.771 175.900 0.004 0.000 1.108 71 Y CA -1.350 56.754 58.100 0.005 0.000 1.308 71 Y CB 0.366 38.829 38.460 0.005 0.000 1.216 71 Y HN 0.495 nan 8.280 nan 0.000 0.518 72 L N 7.763 128.631 121.223 -0.592 0.000 2.315 72 L HA 0.280 4.619 4.340 -0.003 0.000 0.283 72 L C -0.934 175.538 176.870 -0.663 0.000 1.089 72 L CA 0.190 54.758 54.840 -0.454 0.000 0.833 72 L CB -0.033 41.843 42.059 -0.305 0.000 1.170 72 L HN 0.775 nan 8.230 nan 0.000 0.442 73 N N 5.692 124.240 118.700 -0.254 0.000 2.564 73 N HA 0.249 4.987 4.740 -0.003 0.000 0.248 73 N C -0.360 175.136 175.510 -0.024 0.000 0.986 73 N CA -0.300 52.717 53.050 -0.055 0.000 0.921 73 N CB 0.774 39.379 38.487 0.197 0.000 1.136 73 N HN 0.796 nan 8.380 nan 0.000 0.509 74 L N 1.816 123.018 121.223 -0.035 0.000 2.769 74 L HA 0.194 4.532 4.340 -0.003 0.000 0.240 74 L C 1.590 178.467 176.870 0.012 0.000 1.163 74 L CA -0.064 54.765 54.840 -0.017 0.000 0.962 74 L CB 0.133 42.169 42.059 -0.038 0.000 1.258 74 L HN 0.361 nan 8.230 nan 0.000 0.513 75 S N 0.041 115.765 115.700 0.040 0.000 2.370 75 S HA -0.169 4.300 4.470 -0.003 0.000 0.226 75 S C 2.175 176.795 174.600 0.033 0.000 1.033 75 S CA 1.814 60.042 58.200 0.046 0.000 1.011 75 S CB 0.039 63.280 63.200 0.070 0.000 0.852 75 S HN 0.436 nan 8.310 nan 0.000 0.457 76 S N 1.290 117.009 115.700 0.031 0.000 2.368 76 S HA -0.085 4.384 4.470 -0.003 0.000 0.224 76 S C 1.899 176.509 174.600 0.017 0.000 1.029 76 S CA 1.107 59.321 58.200 0.023 0.000 0.988 76 S CB -0.310 62.903 63.200 0.022 0.000 0.838 76 S HN 0.472 nan 8.310 nan 0.000 0.462 77 E N 1.530 121.737 120.200 0.012 0.000 2.072 77 E HA 0.003 4.352 4.350 -0.003 0.000 0.191 77 E C 2.002 178.607 176.600 0.008 0.000 0.985 77 E CA 0.643 57.047 56.400 0.006 0.000 0.801 77 E CB -0.389 29.310 29.700 -0.001 0.000 0.750 77 E HN 0.384 nan 8.360 nan 0.000 0.452 78 L N 0.412 121.641 121.223 0.009 0.000 2.046 78 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 78 L C 2.270 179.153 176.870 0.022 0.000 1.077 78 L CA 1.039 55.886 54.840 0.012 0.000 0.747 78 L CB -0.331 41.736 42.059 0.013 0.000 0.896 78 L HN 0.032 nan 8.230 nan 0.000 0.432 79 K N 0.272 120.687 120.400 0.024 0.000 2.063 79 K HA -0.198 4.120 4.320 -0.003 0.000 0.208 79 K C 2.157 178.773 176.600 0.026 0.000 1.048 79 K CA 1.486 57.790 56.287 0.028 0.000 0.928 79 K CB -0.237 32.278 32.500 0.026 0.000 0.713 79 K HN 0.247 nan 8.250 nan 0.000 0.442 80 Q N -0.311 119.501 119.800 0.020 0.000 2.096 80 Q HA -0.095 4.243 4.340 -0.003 0.000 0.204 80 Q C 2.039 178.049 176.000 0.016 0.000 0.982 80 Q CA 1.567 57.379 55.803 0.016 0.000 0.850 80 Q CB -0.103 28.641 28.738 0.010 0.000 0.901 80 Q HN 0.244 nan 8.270 nan 0.000 0.422 81 L N 0.216 121.449 121.223 0.017 0.000 2.109 81 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 81 L C 2.097 178.988 176.870 0.035 0.000 1.086 81 L CA 1.065 55.915 54.840 0.017 0.000 0.760 81 L CB -0.314 41.752 42.059 0.011 0.000 0.910 81 L HN 0.242 nan 8.230 nan 0.000 0.437 82 E N 0.315 120.544 120.200 0.050 0.000 2.110 82 E HA -0.224 4.125 4.350 -0.003 0.000 0.193 82 E C 2.300 178.937 176.600 0.061 0.000 0.988 82 E CA 1.144 57.589 56.400 0.076 0.000 0.804 82 E CB -0.160 29.585 29.700 0.075 0.000 0.745 82 E HN 0.507 nan 8.360 nan 0.000 0.458 83 A N 1.698 124.542 122.820 0.041 0.000 1.898 83 A HA -0.186 4.133 4.320 -0.003 0.000 0.216 83 A C 1.978 179.576 177.584 0.024 0.000 1.181 83 A CA 1.175 53.232 52.037 0.033 0.000 0.620 83 A CB -0.155 18.859 19.000 0.024 0.000 0.819 83 A HN -0.028 nan 8.150 nan 0.000 0.442 84 K N -0.409 119.998 120.400 0.011 0.000 2.057 84 K HA -0.088 4.231 4.320 -0.003 0.000 0.207 84 K C 2.097 178.675 176.600 -0.037 0.000 1.049 84 K CA 1.738 58.019 56.287 -0.011 0.000 0.931 84 K CB -1.083 31.407 32.500 -0.016 0.000 0.714 84 K HN 0.503 nan 8.250 nan 0.000 0.440 85 T N 1.648 116.188 114.554 -0.023 0.000 2.652 85 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 85 T C 2.004 176.687 174.700 -0.028 0.000 1.039 85 T CA 1.831 63.888 62.100 -0.072 0.000 1.153 85 T CB -0.305 68.596 68.868 0.055 0.000 0.863 85 T HN 0.362 nan 8.240 nan 0.000 0.428 86 A N 1.829 124.708 122.820 0.098 0.000 1.902 86 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 86 A C 2.599 180.249 177.584 0.111 0.000 1.181 86 A CA 2.342 54.478 52.037 0.166 0.000 0.623 86 A CB -0.930 18.135 19.000 0.110 0.000 0.818 86 A HN 0.629 nan 8.150 nan 0.000 0.443 87 S N -0.012 115.714 115.700 0.044 0.000 2.383 87 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 87 S C 1.897 176.501 174.600 0.006 0.000 1.026 87 S CA 1.345 59.561 58.200 0.026 0.000 0.981 87 S CB -0.745 62.461 63.200 0.010 0.000 0.818 87 S HN 0.426 nan 8.310 nan 0.000 0.472 88 L N -0.327 120.862 121.223 -0.057 0.000 2.012 88 L HA -0.055 4.284 4.340 -0.003 0.000 0.210 88 L C 2.560 179.381 176.870 -0.081 0.000 1.073 88 L CA 1.513 56.282 54.840 -0.119 0.000 0.748 88 L CB -0.668 41.244 42.059 -0.246 0.000 0.891 88 L HN 0.214 nan 8.230 nan 0.000 0.431 89 F N 0.034 119.983 119.950 -0.001 0.000 2.161 89 F HA -0.276 4.249 4.527 -0.003 0.000 0.300 89 F C 2.753 178.549 175.800 -0.007 0.000 1.089 89 F CA 1.476 59.471 58.000 -0.007 0.000 1.282 89 F CB -0.720 38.270 39.000 -0.016 0.000 1.010 89 F HN 0.121 nan 8.300 nan 0.000 0.485 90 Q N 0.253 120.158 119.800 0.176 0.000 2.084 90 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 90 Q C 2.118 178.155 176.000 0.062 0.000 0.978 90 Q CA 2.348 58.208 55.803 0.094 0.000 0.844 90 Q CB -0.889 27.887 28.738 0.064 0.000 0.898 90 Q HN 0.326 nan 8.270 nan 0.000 0.426 91 T N -0.150 114.432 114.554 0.047 0.000 2.759 91 T HA -0.179 4.170 4.350 -0.003 0.000 0.269 91 T C 1.721 176.440 174.700 0.033 0.000 1.042 91 T CA 2.033 64.148 62.100 0.025 0.000 1.140 91 T CB -0.691 68.182 68.868 0.008 0.000 0.864 91 T HN 0.720 nan 8.240 nan 0.000 0.455 92 T N 0.545 115.137 114.554 0.064 0.000 2.788 92 T HA -0.066 4.282 4.350 -0.003 0.000 0.268 92 T C 2.035 176.768 174.700 0.055 0.000 1.044 92 T CA 1.044 63.188 62.100 0.073 0.000 1.139 92 T CB -0.866 68.079 68.868 0.130 0.000 0.867 92 T HN 0.221 nan 8.240 nan 0.000 0.454 93 V N 1.975 121.924 119.914 0.057 0.000 2.295 93 V HA -0.145 3.973 4.120 -0.003 0.000 0.246 93 V C 2.825 178.925 176.094 0.009 0.000 1.049 93 V CA 2.194 64.511 62.300 0.029 0.000 1.024 93 V CB -0.821 31.018 31.823 0.026 0.000 0.648 93 V HN 0.622 nan 8.190 nan 0.000 0.447 94 E N -0.011 120.193 120.200 0.006 0.000 2.058 94 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 94 E C 2.223 178.804 176.600 -0.033 0.000 0.997 94 E CA 1.801 58.194 56.400 -0.013 0.000 0.801 94 E CB -0.161 29.532 29.700 -0.012 0.000 0.746 94 E HN 0.409 nan 8.360 nan 0.000 0.450 95 L N 1.369 122.573 121.223 -0.031 0.000 2.056 95 L HA -0.178 4.160 4.340 -0.003 0.000 0.207 95 L C 2.505 179.341 176.870 -0.057 0.000 1.078 95 L CA 1.920 56.720 54.840 -0.065 0.000 0.749 95 L CB -0.873 41.163 42.059 -0.039 0.000 0.901 95 L HN 0.155 nan 8.230 nan 0.000 0.433 96 Q N -0.135 119.655 119.800 -0.015 0.000 2.077 96 Q HA -0.156 4.182 4.340 -0.003 0.000 0.206 96 Q C 2.149 178.137 176.000 -0.020 0.000 0.989 96 Q CA 2.229 58.029 55.803 -0.006 0.000 0.853 96 Q CB -1.105 27.639 28.738 0.011 0.000 0.907 96 Q HN 0.551 nan 8.270 nan 0.000 0.418 97 G N 0.135 108.921 108.800 -0.024 0.000 2.469 97 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.219 97 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.219 97 G C 1.352 176.225 174.900 -0.045 0.000 1.150 97 G CA 1.103 46.187 45.100 -0.028 0.000 0.763 97 G HN 0.403 nan 8.290 nan 0.000 0.561 98 L N -0.123 121.056 121.223 -0.074 0.000 2.109 98 L HA 0.106 4.445 4.340 -0.003 0.000 0.207 98 L C 2.803 179.603 176.870 -0.117 0.000 1.086 98 L CA 0.384 55.158 54.840 -0.110 0.000 0.760 98 L CB -0.224 41.731 42.059 -0.174 0.000 0.910 98 L HN 0.197 nan 8.230 nan 0.000 0.437 99 I N -0.284 120.223 120.570 -0.105 0.000 2.252 99 I HA -0.263 3.906 4.170 -0.003 0.000 0.245 99 I C 1.985 178.097 176.117 -0.009 0.000 1.102 99 I CA 1.013 62.282 61.300 -0.052 0.000 1.385 99 I CB -0.337 37.665 38.000 0.005 0.000 1.064 99 I HN 0.233 nan 8.210 nan 0.000 0.414 100 D N 0.495 120.889 120.400 -0.011 0.000 2.149 100 D HA -0.186 4.452 4.640 -0.003 0.000 0.198 100 D C 2.259 178.561 176.300 0.002 0.000 0.990 100 D CA 1.033 55.034 54.000 0.002 0.000 0.839 100 D CB -0.224 40.575 40.800 -0.003 0.000 0.948 100 D HN 0.278 nan 8.370 nan 0.000 0.460 101 Q N 0.088 119.881 119.800 -0.012 0.000 2.079 101 Q HA -0.030 4.308 4.340 -0.003 0.000 0.200 101 Q C 2.595 178.599 176.000 0.007 0.000 0.974 101 Q CA 0.573 56.372 55.803 -0.007 0.000 0.840 101 Q CB -0.256 28.469 28.738 -0.021 0.000 0.898 101 Q HN 0.434 nan 8.270 nan 0.000 0.430 102 I N 0.930 121.501 120.570 0.002 0.000 2.252 102 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 102 I C 2.270 178.414 176.117 0.045 0.000 1.102 102 I CA 0.931 62.247 61.300 0.028 0.000 1.385 102 I CB -0.412 37.615 38.000 0.045 0.000 1.064 102 I HN 0.282 nan 8.210 nan 0.000 0.414 103 N N 0.764 119.490 118.700 0.043 0.000 2.309 103 N HA -0.164 4.574 4.740 -0.003 0.000 0.182 103 N C 1.860 177.401 175.510 0.053 0.000 1.018 103 N CA 1.483 54.562 53.050 0.049 0.000 0.876 103 N CB 0.177 38.690 38.487 0.044 0.000 0.972 103 N HN 0.370 nan 8.380 nan 0.000 0.434 104 S N -0.614 115.115 115.700 0.048 0.000 2.528 104 S HA 0.011 4.480 4.470 -0.003 0.000 0.219 104 S C 0.545 175.203 174.600 0.097 0.000 0.985 104 S CA -0.203 58.033 58.200 0.061 0.000 0.914 104 S CB -0.400 62.821 63.200 0.035 0.000 0.776 104 S HN 0.058 nan 8.310 nan 0.000 0.526 105 T N 3.024 117.628 114.554 0.083 0.000 2.591 105 T HA -0.008 4.341 4.350 -0.003 0.000 0.245 105 T C -0.707 174.076 174.700 0.140 0.000 1.031 105 T CA 0.881 63.035 62.100 0.091 0.000 1.187 105 T CB -0.539 68.362 68.868 0.056 0.000 1.014 105 T HN 0.525 nan 8.240 nan 0.000 0.488 106 Y N 0.000 120.304 120.300 0.007 0.000 2.660 106 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 106 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 106 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 106 Y HN 0.000 nan 8.280 nan 0.000 0.758