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 3nkz_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXERHQHL LSEYQQILTL SEQXLVLATE GNWDALVDLE XTYLKAVEST DATA SEQUENCE ANITISSCSS LXLQDLLREK LRAILDNEIE IKRLLQLRLD RLSDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.565 174.600 -0.058 0.000 1.055 -2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 -2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 -1 N N 1.764 120.430 118.700 -0.056 0.000 2.192 -1 N HA -0.067 4.677 4.740 0.006 0.000 0.188 -1 N C 0.818 176.265 175.510 -0.106 0.000 1.013 -1 N CA 1.187 54.199 53.050 -0.063 0.000 0.863 -1 N CB -0.334 38.125 38.487 -0.047 0.000 0.990 -1 N HN 0.562 nan 8.380 nan 0.000 0.430 3 R N 0.647 121.147 120.500 -0.001 0.000 2.093 3 R HA 0.070 4.414 4.340 0.006 0.000 0.224 3 R C 1.835 178.259 176.300 0.207 0.000 1.101 3 R CA 1.267 57.417 56.100 0.083 0.000 0.979 3 R CB -0.103 30.219 30.300 0.038 0.000 0.877 3 R HN 0.326 nan 8.270 nan 0.000 0.441 4 H N 0.228 119.331 119.070 0.056 0.000 2.326 4 H HA -0.067 4.492 4.556 0.005 0.000 0.301 4 H C 2.170 177.528 175.328 0.051 0.000 1.081 4 H CA 0.859 56.931 56.048 0.041 0.000 1.334 4 H CB 0.192 29.967 29.762 0.022 0.000 1.385 4 H HN 0.242 nan 8.280 nan 0.000 0.504 5 Q N -0.190 119.723 119.800 0.189 0.000 2.096 5 Q HA -0.206 4.138 4.340 0.006 0.000 0.204 5 Q C 2.201 178.288 176.000 0.145 0.000 0.982 5 Q CA 1.447 57.330 55.803 0.132 0.000 0.850 5 Q CB -0.100 28.700 28.738 0.103 0.000 0.901 5 Q HN 0.621 nan 8.270 nan 0.000 0.422 6 H N 0.005 119.117 119.070 0.070 0.000 2.403 6 H HA -0.069 4.490 4.556 0.005 0.000 0.298 6 H C 2.059 177.435 175.328 0.080 0.000 1.059 6 H CA 0.847 56.931 56.048 0.059 0.000 1.363 6 H CB 0.303 30.092 29.762 0.044 0.000 1.410 6 H HN 0.186 nan 8.280 nan 0.000 0.528 7 L N 1.038 122.308 121.223 0.078 0.000 2.056 7 L HA -0.117 4.226 4.340 0.006 0.000 0.207 7 L C 2.456 179.383 176.870 0.094 0.000 1.078 7 L CA 1.138 56.020 54.840 0.070 0.000 0.749 7 L CB -0.980 41.154 42.059 0.125 0.000 0.901 7 L HN 0.272 nan 8.230 nan 0.000 0.433 8 L N -1.115 120.144 121.223 0.060 0.000 1.994 8 L HA -0.182 4.161 4.340 0.006 0.000 0.208 8 L C 2.680 179.580 176.870 0.050 0.000 1.071 8 L CA 2.177 57.048 54.840 0.050 0.000 0.745 8 L CB -1.165 40.911 42.059 0.028 0.000 0.892 8 L HN 0.395 nan 8.230 nan 0.000 0.431 9 S N -0.802 114.901 115.700 0.004 0.000 2.372 9 S HA -0.240 4.234 4.470 0.006 0.000 0.227 9 S C 1.937 176.496 174.600 -0.068 0.000 1.044 9 S CA 1.668 59.851 58.200 -0.027 0.000 1.050 9 S CB -0.386 62.793 63.200 -0.036 0.000 0.901 9 S HN 0.593 nan 8.310 nan 0.000 0.447 10 E N -0.398 119.709 120.200 -0.156 0.000 2.110 10 E HA -0.104 4.250 4.350 0.006 0.000 0.193 10 E C 1.812 178.315 176.600 -0.162 0.000 0.988 10 E CA 1.090 57.367 56.400 -0.205 0.000 0.804 10 E CB -0.394 29.122 29.700 -0.308 0.000 0.745 10 E HN 0.723 nan 8.360 nan 0.000 0.458 11 Y N 1.503 121.743 120.300 -0.099 0.000 2.263 11 Y HA -0.125 4.426 4.550 0.003 0.000 0.292 11 Y C 2.603 178.479 175.900 -0.040 0.000 1.130 11 Y CA 1.201 59.264 58.100 -0.063 0.000 1.179 11 Y CB 0.027 38.457 38.460 -0.049 0.000 0.998 11 Y HN 0.078 nan 8.280 nan 0.000 0.532 12 Q N -0.072 119.791 119.800 0.104 0.000 2.061 12 Q HA -0.274 4.069 4.340 0.006 0.000 0.204 12 Q C 2.134 178.148 176.000 0.024 0.000 0.984 12 Q CA 1.890 57.727 55.803 0.056 0.000 0.846 12 Q CB -0.264 28.497 28.738 0.038 0.000 0.902 12 Q HN 0.601 nan 8.270 nan 0.000 0.421 13 Q N 0.402 120.196 119.800 -0.011 0.000 2.002 13 Q HA -0.184 4.159 4.340 0.006 0.000 0.204 13 Q C 2.199 178.188 176.000 -0.018 0.000 0.988 13 Q CA 1.432 57.221 55.803 -0.024 0.000 0.843 13 Q CB -0.265 28.439 28.738 -0.057 0.000 0.908 13 Q HN 0.416 nan 8.270 nan 0.000 0.420 14 I N 0.423 120.945 120.570 -0.079 0.000 2.127 14 I HA -0.300 3.874 4.170 0.006 0.000 0.241 14 I C 2.391 178.559 176.117 0.085 0.000 1.075 14 I CA 0.864 62.117 61.300 -0.079 0.000 1.334 14 I CB -0.367 37.484 38.000 -0.248 0.000 1.040 14 I HN 0.214 nan 8.210 nan 0.000 0.405 15 L N 0.428 121.689 121.223 0.065 0.000 2.042 15 L HA -0.215 4.129 4.340 0.006 0.000 0.210 15 L C 2.481 179.398 176.870 0.078 0.000 1.076 15 L CA 2.117 57.013 54.840 0.093 0.000 0.749 15 L CB -0.898 41.215 42.059 0.090 0.000 0.893 15 L HN 0.170 nan 8.230 nan 0.000 0.432 16 T N -0.369 114.221 114.554 0.060 0.000 2.708 16 T HA -0.167 4.186 4.350 0.006 0.000 0.266 16 T C 1.923 176.656 174.700 0.053 0.000 1.037 16 T CA 1.894 64.021 62.100 0.045 0.000 1.146 16 T CB -0.286 68.601 68.868 0.032 0.000 0.865 16 T HN 0.296 nan 8.240 nan 0.000 0.435 17 L N 0.604 121.883 121.223 0.093 0.000 2.056 17 L HA -0.088 4.256 4.340 0.006 0.000 0.207 17 L C 2.843 179.760 176.870 0.078 0.000 1.078 17 L CA 1.055 55.968 54.840 0.121 0.000 0.749 17 L CB -0.593 41.614 42.059 0.247 0.000 0.901 17 L HN 0.247 nan 8.230 nan 0.000 0.433 18 S N -0.214 115.568 115.700 0.137 0.000 2.365 18 S HA -0.264 4.209 4.470 0.006 0.000 0.225 18 S C 1.889 176.475 174.600 -0.023 0.000 1.039 18 S CA 1.966 60.182 58.200 0.027 0.000 1.033 18 S CB -0.112 63.172 63.200 0.140 0.000 0.887 18 S HN 0.465 nan 8.310 nan 0.000 0.447 19 E N 0.535 120.739 120.200 0.007 0.000 2.072 19 E HA -0.031 4.323 4.350 0.006 0.000 0.190 19 E C 1.378 177.959 176.600 -0.031 0.000 0.982 19 E CA 0.457 56.850 56.400 -0.011 0.000 0.803 19 E CB -0.051 29.651 29.700 0.003 0.000 0.755 19 E HN 0.619 nan 8.360 nan 0.000 0.453 23 V N -0.978 118.868 119.914 -0.114 0.000 2.453 23 V HA -0.064 4.060 4.120 0.006 0.000 0.247 23 V C 2.121 178.114 176.094 -0.168 0.000 1.048 23 V CA 1.766 63.995 62.300 -0.117 0.000 1.049 23 V CB -0.916 30.856 31.823 -0.084 0.000 0.672 23 V HN 0.390 nan 8.190 nan 0.000 0.457 24 L N 0.740 121.853 121.223 -0.184 0.000 2.046 24 L HA -0.060 4.283 4.340 0.006 0.000 0.208 24 L C 3.052 179.658 176.870 -0.439 0.000 1.077 24 L CA 1.712 56.404 54.840 -0.247 0.000 0.747 24 L CB -0.956 40.987 42.059 -0.193 0.000 0.896 24 L HN 0.451 nan 8.230 nan 0.000 0.432 25 A N -0.157 122.391 122.820 -0.453 0.000 1.841 25 A HA -0.184 4.139 4.320 0.006 0.000 0.214 25 A C 2.352 179.585 177.584 -0.585 0.000 1.195 25 A CA 2.227 53.828 52.037 -0.728 0.000 0.611 25 A CB -1.030 17.734 19.000 -0.393 0.000 0.835 25 A HN 0.344 nan 8.150 nan 0.000 0.443 26 T N 0.507 114.880 114.554 -0.302 0.000 2.721 26 T HA -0.127 4.227 4.350 0.006 0.000 0.268 26 T C 1.271 175.854 174.700 -0.195 0.000 1.038 26 T CA 1.668 63.656 62.100 -0.187 0.000 1.145 26 T CB -0.237 68.560 68.868 -0.119 0.000 0.858 26 T HN 0.499 nan 8.240 nan 0.000 0.459 27 E N 0.026 120.079 120.200 -0.244 0.000 2.465 27 E HA 0.252 4.605 4.350 0.006 0.000 0.191 27 E C 1.650 178.094 176.600 -0.259 0.000 1.053 27 E CA 0.383 56.665 56.400 -0.196 0.000 0.869 27 E CB -0.144 29.464 29.700 -0.153 0.000 0.977 27 E HN 0.566 nan 8.360 nan 0.000 0.483 28 G N 2.468 110.983 108.800 -0.475 0.000 2.175 28 G HA2 -0.313 3.651 3.960 0.006 0.000 0.265 28 G HA3 -0.313 3.651 3.960 0.006 0.000 0.265 28 G C 0.270 174.808 174.900 -0.605 0.000 0.979 28 G CA 0.228 44.968 45.100 -0.599 0.000 0.663 28 G HN 0.321 nan 8.290 nan 0.000 0.533 29 N N 0.521 118.944 118.700 -0.463 0.000 2.971 29 N HA 0.204 4.947 4.740 0.006 0.000 0.294 29 N C 1.098 176.475 175.510 -0.221 0.000 1.210 29 N CA 0.201 53.111 53.050 -0.233 0.000 1.157 29 N CB -0.052 38.344 38.487 -0.151 0.000 1.450 29 N HN 0.609 nan 8.380 nan 0.000 0.527 30 W N 1.086 122.376 121.300 -0.015 0.000 2.354 30 W HA -0.077 4.586 4.660 0.004 0.000 0.315 30 W C 1.884 178.393 176.519 -0.017 0.000 1.206 30 W CA 0.360 57.694 57.345 -0.018 0.000 1.290 30 W CB -0.228 29.222 29.460 -0.016 0.000 1.152 30 W HN 0.279 nan 8.180 nan 0.000 0.489 31 D N 0.142 120.668 120.400 0.211 0.000 2.182 31 D HA -0.175 4.468 4.640 0.006 0.000 0.201 31 D C 2.136 178.477 176.300 0.067 0.000 0.986 31 D CA 1.825 55.895 54.000 0.117 0.000 0.847 31 D CB -0.541 40.310 40.800 0.085 0.000 0.942 31 D HN 0.191 nan 8.370 nan 0.000 0.467 32 A N 0.802 123.645 122.820 0.039 0.000 1.968 32 A HA -0.076 4.247 4.320 0.006 0.000 0.217 32 A C 2.228 179.811 177.584 -0.002 0.000 1.169 32 A CA 0.576 52.616 52.037 0.006 0.000 0.638 32 A CB -0.520 18.467 19.000 -0.022 0.000 0.812 32 A HN 0.267 nan 8.150 nan 0.000 0.446 33 L N 0.576 121.798 121.223 -0.003 0.000 2.056 33 L HA -0.111 4.232 4.340 0.006 0.000 0.207 33 L C 2.426 179.312 176.870 0.028 0.000 1.078 33 L CA 2.081 56.916 54.840 -0.008 0.000 0.749 33 L CB -0.384 41.671 42.059 -0.007 0.000 0.901 33 L HN 0.325 nan 8.230 nan 0.000 0.433 34 V N -2.514 117.439 119.914 0.065 0.000 2.568 34 V HA -0.224 3.900 4.120 0.006 0.000 0.253 34 V C 1.910 178.028 176.094 0.039 0.000 1.072 34 V CA 2.045 64.380 62.300 0.059 0.000 1.084 34 V CB -1.006 30.857 31.823 0.067 0.000 0.676 34 V HN 0.480 nan 8.190 nan 0.000 0.469 35 D N 0.939 121.358 120.400 0.031 0.000 2.103 35 D HA -0.038 4.606 4.640 0.006 0.000 0.199 35 D C 2.173 178.490 176.300 0.028 0.000 0.978 35 D CA 1.733 55.749 54.000 0.026 0.000 0.829 35 D CB -0.276 40.536 40.800 0.019 0.000 0.981 35 D HN 0.484 nan 8.370 nan 0.000 0.464 36 L N 0.648 121.884 121.223 0.022 0.000 2.275 36 L HA -0.049 4.294 4.340 0.006 0.000 0.215 36 L C 1.434 178.344 176.870 0.067 0.000 1.119 36 L CA 0.405 55.266 54.840 0.035 0.000 0.790 36 L CB -0.329 41.737 42.059 0.012 0.000 0.919 36 L HN 0.004 nan 8.230 nan 0.000 0.443 40 Y N 2.684 122.976 120.300 -0.014 0.000 2.165 40 Y HA -0.036 4.517 4.550 0.005 0.000 0.286 40 Y C 1.901 177.784 175.900 -0.028 0.000 1.155 40 Y CA 1.345 59.432 58.100 -0.023 0.000 1.164 40 Y CB -0.278 38.172 38.460 -0.016 0.000 0.978 40 Y HN 0.150 nan 8.280 nan 0.000 0.513 41 L N 0.866 122.123 121.223 0.057 0.000 2.201 41 L HA -0.164 4.180 4.340 0.006 0.000 0.212 41 L C 2.130 178.945 176.870 -0.092 0.000 1.105 41 L CA 1.507 56.325 54.840 -0.036 0.000 0.775 41 L CB -0.921 41.177 42.059 0.065 0.000 0.913 41 L HN 0.237 nan 8.230 nan 0.000 0.440 42 K N -0.963 119.399 120.400 -0.063 0.000 2.103 42 K HA 0.028 4.351 4.320 0.006 0.000 0.204 42 K C 2.049 178.587 176.600 -0.103 0.000 1.052 42 K CA 1.139 57.389 56.287 -0.060 0.000 0.945 42 K CB -0.106 32.379 32.500 -0.026 0.000 0.722 42 K HN 0.270 nan 8.250 nan 0.000 0.443 43 A N 1.333 124.062 122.820 -0.152 0.000 1.873 43 A HA -0.107 4.217 4.320 0.006 0.000 0.215 43 A C 2.442 179.871 177.584 -0.258 0.000 1.186 43 A CA 1.334 53.257 52.037 -0.191 0.000 0.616 43 A CB -0.700 18.175 19.000 -0.209 0.000 0.823 43 A HN 0.042 nan 8.150 nan 0.000 0.442 44 V N 0.233 119.934 119.914 -0.355 0.000 2.332 44 V HA -0.293 3.830 4.120 0.006 0.000 0.248 44 V C 2.540 178.516 176.094 -0.198 0.000 1.055 44 V CA 2.379 64.479 62.300 -0.334 0.000 1.038 44 V CB -0.706 30.892 31.823 -0.375 0.000 0.651 44 V HN 0.758 nan 8.190 nan 0.000 0.450 45 E N 0.084 120.198 120.200 -0.143 0.000 2.051 45 E HA -0.207 4.146 4.350 0.006 0.000 0.192 45 E C 2.391 178.951 176.600 -0.066 0.000 0.991 45 E CA 1.616 57.967 56.400 -0.082 0.000 0.799 45 E CB -0.108 29.559 29.700 -0.054 0.000 0.748 45 E HN 0.589 nan 8.360 nan 0.000 0.449 46 S N 0.006 115.665 115.700 -0.069 0.000 2.374 46 S HA -0.169 4.304 4.470 0.006 0.000 0.227 46 S C 2.015 176.594 174.600 -0.035 0.000 1.037 46 S CA 1.769 59.952 58.200 -0.029 0.000 1.024 46 S CB -0.451 62.731 63.200 -0.030 0.000 0.861 46 S HN 0.383 nan 8.310 nan 0.000 0.456 47 T N 2.135 116.620 114.554 -0.116 0.000 2.777 47 T HA 0.014 4.368 4.350 0.006 0.000 0.266 47 T C 2.153 176.816 174.700 -0.063 0.000 1.040 47 T CA 1.139 63.157 62.100 -0.136 0.000 1.141 47 T CB -0.486 68.200 68.868 -0.304 0.000 0.868 47 T HN 0.462 nan 8.240 nan 0.000 0.444 48 A N 2.501 125.280 122.820 -0.068 0.000 1.902 48 A HA -0.155 4.168 4.320 0.006 0.000 0.217 48 A C 2.235 179.818 177.584 -0.002 0.000 1.181 48 A CA 1.386 53.404 52.037 -0.032 0.000 0.623 48 A CB -0.721 18.256 19.000 -0.040 0.000 0.818 48 A HN 0.367 nan 8.150 nan 0.000 0.443 49 N N 0.097 118.797 118.700 0.001 0.000 2.334 49 N HA -0.134 4.609 4.740 0.006 0.000 0.187 49 N C 1.549 177.080 175.510 0.035 0.000 1.016 49 N CA 1.336 54.396 53.050 0.017 0.000 0.879 49 N CB -0.417 38.083 38.487 0.021 0.000 0.965 49 N HN 0.623 nan 8.380 nan 0.000 0.438 50 I N 0.539 121.141 120.570 0.052 0.000 2.252 50 I HA -0.217 3.956 4.170 0.006 0.000 0.245 50 I C 1.895 178.046 176.117 0.057 0.000 1.102 50 I CA 0.989 62.334 61.300 0.075 0.000 1.385 50 I CB -0.459 37.607 38.000 0.110 0.000 1.064 50 I HN 0.094 nan 8.210 nan 0.000 0.414 51 T N 1.279 115.861 114.554 0.047 0.000 2.708 51 T HA -0.136 4.217 4.350 0.006 0.000 0.266 51 T C 1.922 176.639 174.700 0.029 0.000 1.037 51 T CA 1.380 63.504 62.100 0.040 0.000 1.146 51 T CB -0.317 68.572 68.868 0.034 0.000 0.865 51 T HN 0.245 nan 8.240 nan 0.000 0.435 52 I N 1.171 121.755 120.570 0.023 0.000 2.286 52 I HA -0.147 4.026 4.170 0.006 0.000 0.248 52 I C 2.514 178.641 176.117 0.017 0.000 1.115 52 I CA 0.935 62.245 61.300 0.017 0.000 1.392 52 I CB -0.279 37.728 38.000 0.012 0.000 1.065 52 I HN 0.175 nan 8.210 nan 0.000 0.418 53 S N -0.243 115.470 115.700 0.021 0.000 2.461 53 S HA -0.041 4.433 4.470 0.006 0.000 0.228 53 S C 1.774 176.385 174.600 0.019 0.000 1.005 53 S CA 0.723 58.934 58.200 0.018 0.000 0.942 53 S CB 0.028 63.240 63.200 0.020 0.000 0.776 53 S HN 0.315 nan 8.310 nan 0.000 0.514 54 S N 0.663 116.378 115.700 0.026 0.000 2.710 54 S HA 0.148 4.621 4.470 0.006 0.000 0.224 54 S C 0.301 174.913 174.600 0.020 0.000 0.948 54 S CA -0.238 57.977 58.200 0.025 0.000 0.949 54 S CB -0.358 62.863 63.200 0.035 0.000 0.778 54 S HN 0.588 nan 8.310 nan 0.000 0.498 55 C N 2.878 122.188 119.300 0.016 0.000 2.281 55 C HA 0.504 4.967 4.460 0.006 0.000 0.325 55 C C 1.874 176.869 174.990 0.009 0.000 1.282 55 C CA -0.509 58.517 59.018 0.013 0.000 1.640 55 C CB -0.011 27.736 27.740 0.012 0.000 2.288 55 C HN 0.519 nan 8.230 nan 0.000 0.507 56 S N 3.350 119.055 115.700 0.008 0.000 2.522 56 S HA -0.029 4.445 4.470 0.006 0.000 0.227 56 S C 0.852 175.455 174.600 0.005 0.000 0.986 56 S CA 0.751 58.954 58.200 0.006 0.000 0.929 56 S CB -0.174 63.029 63.200 0.006 0.000 0.769 56 S HN 0.963 nan 8.310 nan 0.000 0.529 57 S N 1.598 117.301 115.700 0.005 0.000 2.409 57 S HA 0.487 4.961 4.470 0.006 0.000 0.308 57 S C 0.022 174.624 174.600 0.004 0.000 1.080 57 S CA -0.870 57.333 58.200 0.004 0.000 1.081 57 S CB -0.407 62.795 63.200 0.005 0.000 1.009 57 S HN 0.436 nan 8.310 nan 0.000 0.502 61 Q N 0.270 120.073 119.800 0.005 0.000 2.135 61 Q HA -0.200 4.143 4.340 0.006 0.000 0.204 61 Q C 0.922 176.924 176.000 0.004 0.000 0.981 61 Q CA 2.094 57.900 55.803 0.005 0.000 0.856 61 Q CB -0.006 28.735 28.738 0.005 0.000 0.902 61 Q HN 0.560 nan 8.270 nan 0.000 0.425 62 D N 0.431 120.833 120.400 0.003 0.000 2.117 62 D HA -0.147 4.496 4.640 0.006 0.000 0.197 62 D C 1.758 178.060 176.300 0.002 0.000 0.987 62 D CA 0.644 54.645 54.000 0.002 0.000 0.829 62 D CB -0.190 40.611 40.800 0.002 0.000 0.961 62 D HN 0.092 nan 8.370 nan 0.000 0.460 63 L N 0.528 121.753 121.223 0.003 0.000 2.017 63 L HA -0.092 4.252 4.340 0.006 0.000 0.208 63 L C 2.066 178.938 176.870 0.003 0.000 1.073 63 L CA 1.501 56.343 54.840 0.003 0.000 0.745 63 L CB -0.664 41.397 42.059 0.003 0.000 0.894 63 L HN 0.031 nan 8.230 nan 0.000 0.432 64 L N -1.086 120.139 121.223 0.004 0.000 2.141 64 L HA -0.148 4.196 4.340 0.006 0.000 0.209 64 L C 2.718 179.590 176.870 0.003 0.000 1.094 64 L CA 0.955 55.797 54.840 0.004 0.000 0.763 64 L CB -0.566 41.496 42.059 0.005 0.000 0.908 64 L HN 0.213 nan 8.230 nan 0.000 0.437 65 R N -0.008 120.494 120.500 0.002 0.000 2.096 65 R HA -0.201 4.142 4.340 0.006 0.000 0.235 65 R C 2.233 178.533 176.300 0.001 0.000 1.127 65 R CA 1.497 57.598 56.100 0.001 0.000 0.968 65 R CB -0.167 30.134 30.300 0.001 0.000 0.861 65 R HN 0.425 nan 8.270 nan 0.000 0.440 66 E N 0.848 121.049 120.200 0.001 0.000 2.107 66 E HA -0.153 4.200 4.350 0.006 0.000 0.191 66 E C 1.457 178.058 176.600 0.002 0.000 0.982 66 E CA 0.980 57.381 56.400 0.001 0.000 0.809 66 E CB 0.256 29.957 29.700 0.002 0.000 0.756 66 E HN 0.220 nan 8.360 nan 0.000 0.459 67 K N 0.260 120.661 120.400 0.002 0.000 2.155 67 K HA -0.109 4.214 4.320 0.006 0.000 0.203 67 K C 2.184 178.785 176.600 0.001 0.000 1.052 67 K CA 0.497 56.785 56.287 0.002 0.000 0.948 67 K CB -0.056 32.446 32.500 0.003 0.000 0.728 67 K HN 0.109 nan 8.250 nan 0.000 0.448 68 L N 1.590 122.812 121.223 -0.000 0.000 1.994 68 L HA -0.153 4.190 4.340 0.006 0.000 0.208 68 L C 2.345 179.213 176.870 -0.003 0.000 1.071 68 L CA 1.731 56.569 54.840 -0.003 0.000 0.745 68 L CB -0.438 41.617 42.059 -0.006 0.000 0.892 68 L HN -0.057 nan 8.230 nan 0.000 0.431 69 R N 0.220 120.719 120.500 -0.002 0.000 2.105 69 R HA -0.081 4.263 4.340 0.006 0.000 0.239 69 R C 2.081 178.382 176.300 0.001 0.000 1.135 69 R CA 1.762 57.862 56.100 -0.001 0.000 0.967 69 R CB -1.013 29.287 30.300 -0.000 0.000 0.861 69 R HN 0.528 nan 8.270 nan 0.000 0.442 70 A N 0.340 123.161 122.820 0.002 0.000 1.873 70 A HA -0.055 4.269 4.320 0.006 0.000 0.215 70 A C 2.326 179.913 177.584 0.005 0.000 1.186 70 A CA 1.513 53.552 52.037 0.004 0.000 0.616 70 A CB -0.549 18.453 19.000 0.004 0.000 0.823 70 A HN 0.348 nan 8.150 nan 0.000 0.442 71 I N -0.203 120.370 120.570 0.004 0.000 2.163 71 I HA -0.304 3.869 4.170 0.006 0.000 0.243 71 I C 2.455 178.577 176.117 0.009 0.000 1.085 71 I CA 1.374 62.678 61.300 0.006 0.000 1.347 71 I CB -0.425 37.577 38.000 0.004 0.000 1.044 71 I HN 0.314 nan 8.210 nan 0.000 0.408 72 L N 0.057 121.283 121.223 0.005 0.000 1.994 72 L HA -0.240 4.103 4.340 0.006 0.000 0.208 72 L C 2.301 179.179 176.870 0.013 0.000 1.071 72 L CA 1.334 56.179 54.840 0.008 0.000 0.745 72 L CB -0.876 41.183 42.059 0.000 0.000 0.892 72 L HN 0.234 nan 8.230 nan 0.000 0.431 73 D N 0.373 120.779 120.400 0.009 0.000 2.160 73 D HA -0.224 4.420 4.640 0.006 0.000 0.189 73 D C 1.919 178.226 176.300 0.012 0.000 1.003 73 D CA 1.534 55.540 54.000 0.010 0.000 0.846 73 D CB -0.467 40.337 40.800 0.007 0.000 0.949 73 D HN 0.273 nan 8.370 nan 0.000 0.446 74 N N 0.754 119.461 118.700 0.011 0.000 2.104 74 N HA -0.138 4.606 4.740 0.006 0.000 0.190 74 N C 1.670 177.189 175.510 0.015 0.000 1.024 74 N CA 0.653 53.710 53.050 0.011 0.000 0.853 74 N CB -0.264 38.229 38.487 0.010 0.000 1.008 74 N HN 0.293 nan 8.380 nan 0.000 0.424 75 E N 0.935 121.147 120.200 0.020 0.000 2.038 75 E HA -0.117 4.237 4.350 0.006 0.000 0.195 75 E C 2.183 178.801 176.600 0.030 0.000 1.000 75 E CA 0.693 57.111 56.400 0.029 0.000 0.803 75 E CB -0.305 29.419 29.700 0.039 0.000 0.750 75 E HN 0.396 nan 8.360 nan 0.000 0.448 76 I N 0.862 121.448 120.570 0.028 0.000 2.208 76 I HA -0.276 3.898 4.170 0.006 0.000 0.245 76 I C 2.540 178.668 176.117 0.019 0.000 1.097 76 I CA 1.265 62.581 61.300 0.027 0.000 1.363 76 I CB -0.244 37.770 38.000 0.023 0.000 1.051 76 I HN 0.056 nan 8.210 nan 0.000 0.413 77 E N 1.513 121.722 120.200 0.015 0.000 2.110 77 E HA -0.174 4.179 4.350 0.006 0.000 0.193 77 E C 1.998 178.603 176.600 0.008 0.000 0.988 77 E CA 1.468 57.874 56.400 0.010 0.000 0.804 77 E CB -0.233 29.471 29.700 0.007 0.000 0.745 77 E HN 0.494 nan 8.360 nan 0.000 0.458 78 I N 0.076 120.652 120.570 0.010 0.000 2.353 78 I HA -0.203 3.970 4.170 0.006 0.000 0.248 78 I C 2.189 178.309 176.117 0.005 0.000 1.119 78 I CA 1.033 62.337 61.300 0.006 0.000 1.417 78 I CB -0.191 37.815 38.000 0.009 0.000 1.078 78 I HN 0.004 nan 8.210 nan 0.000 0.421 79 K N 0.394 120.802 120.400 0.012 0.000 2.211 79 K HA -0.157 4.167 4.320 0.006 0.000 0.203 79 K C 2.270 178.873 176.600 0.006 0.000 1.050 79 K CA 0.910 57.205 56.287 0.013 0.000 0.945 79 K CB -0.086 32.429 32.500 0.025 0.000 0.732 79 K HN 0.242 nan 8.250 nan 0.000 0.451 80 R N 0.469 120.973 120.500 0.006 0.000 2.090 80 R HA -0.028 4.315 4.340 0.006 0.000 0.219 80 R C 1.893 178.189 176.300 -0.007 0.000 1.100 80 R CA 0.491 56.592 56.100 0.002 0.000 0.991 80 R CB -0.034 30.269 30.300 0.005 0.000 0.893 80 R HN 0.024 nan 8.270 nan 0.000 0.443 81 L N 1.513 122.732 121.223 -0.007 0.000 2.089 81 L HA -0.201 4.142 4.340 0.006 0.000 0.213 81 L C 2.202 179.059 176.870 -0.021 0.000 1.079 81 L CA 1.560 56.393 54.840 -0.012 0.000 0.758 81 L CB -0.780 41.273 42.059 -0.010 0.000 0.891 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 L N -1.724 119.485 121.223 -0.024 0.000 2.007 82 L HA -0.213 4.130 4.340 0.006 0.000 0.205 82 L C 2.588 179.426 176.870 -0.054 0.000 1.073 82 L CA 1.179 55.994 54.840 -0.041 0.000 0.744 82 L CB -0.384 41.650 42.059 -0.042 0.000 0.898 82 L HN 0.307 nan 8.230 nan 0.000 0.435 83 Q N -0.347 119.429 119.800 -0.041 0.000 2.182 83 Q HA -0.320 4.024 4.340 0.006 0.000 0.213 83 Q C 2.240 178.213 176.000 -0.045 0.000 1.000 83 Q CA 2.182 57.960 55.803 -0.042 0.000 0.889 83 Q CB -0.181 28.548 28.738 -0.014 0.000 0.932 83 Q HN 0.333 nan 8.270 nan 0.000 0.415 84 L N 0.605 121.808 121.223 -0.033 0.000 1.976 84 L HA -0.200 4.144 4.340 0.006 0.000 0.209 84 L C 2.576 179.422 176.870 -0.040 0.000 1.071 84 L CA 1.964 56.785 54.840 -0.030 0.000 0.746 84 L CB -0.537 41.510 42.059 -0.021 0.000 0.890 84 L HN 0.170 nan 8.230 nan 0.000 0.432 85 R N -0.897 119.576 120.500 -0.045 0.000 2.152 85 R HA -0.145 4.198 4.340 0.006 0.000 0.232 85 R C 1.974 178.233 176.300 -0.070 0.000 1.117 85 R CA 0.913 56.983 56.100 -0.051 0.000 0.981 85 R CB -0.140 30.130 30.300 -0.050 0.000 0.870 85 R HN 0.298 nan 8.270 nan 0.000 0.451 86 L N 0.957 122.127 121.223 -0.090 0.000 2.291 86 L HA -0.116 4.227 4.340 0.006 0.000 0.214 86 L C 0.938 177.749 176.870 -0.098 0.000 1.120 86 L CA 1.679 56.444 54.840 -0.126 0.000 0.799 86 L CB -0.602 41.350 42.059 -0.179 0.000 0.925 86 L HN 0.158 nan 8.230 nan 0.000 0.446 87 D N -1.101 119.258 120.400 -0.068 0.000 2.338 87 D HA -0.002 4.642 4.640 0.006 0.000 0.224 87 D C 2.097 178.374 176.300 -0.039 0.000 0.967 87 D CA 0.314 54.285 54.000 -0.048 0.000 0.896 87 D CB -0.028 40.751 40.800 -0.034 0.000 1.028 87 D HN 0.169 nan 8.370 nan 0.000 0.493 88 R N 0.173 120.651 120.500 -0.037 0.000 2.226 88 R HA -0.119 4.225 4.340 0.006 0.000 0.246 88 R C 1.262 177.542 176.300 -0.033 0.000 1.161 88 R CA 0.739 56.821 56.100 -0.031 0.000 0.997 88 R CB -0.051 30.231 30.300 -0.029 0.000 0.870 88 R HN 0.166 nan 8.270 nan 0.000 0.465 89 L N -0.976 120.220 121.223 -0.044 0.000 2.262 89 L HA 0.075 4.419 4.340 0.006 0.000 0.197 89 L C 2.326 179.170 176.870 -0.043 0.000 1.073 89 L CA 1.219 56.032 54.840 -0.045 0.000 0.800 89 L CB -1.090 40.933 42.059 -0.059 0.000 0.987 89 L HN -0.028 nan 8.230 nan 0.000 0.470 90 S N 0.166 115.835 115.700 -0.051 0.000 2.404 90 S HA -0.297 4.177 4.470 0.006 0.000 0.230 90 S C 1.683 176.267 174.600 -0.026 0.000 1.046 90 S CA 2.383 60.558 58.200 -0.043 0.000 1.135 90 S CB -0.354 62.819 63.200 -0.045 0.000 1.056 90 S HN 0.485 nan 8.310 nan 0.000 0.426 91 D N 1.061 121.448 120.400 -0.022 0.000 2.078 91 D HA 0.044 4.687 4.640 0.006 0.000 0.193 91 D C 1.191 177.483 176.300 -0.014 0.000 0.990 91 D CA 1.152 55.144 54.000 -0.015 0.000 0.827 91 D CB -0.362 40.430 40.800 -0.012 0.000 0.975 91 D HN 0.502 nan 8.370 nan 0.000 0.451 92 L N 0.000 121.213 121.223 -0.017 0.000 2.949 92 L HA 0.000 4.343 4.340 0.006 0.000 0.249 92 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 92 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502