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 3psr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTQAERSII GMIDMFHKYT RRDDKIDKPS LLTMMKENFP NFLSAcDKKG DATA SEQUENCE TNYLADVFEK KDKNEDKKID FSEFLSLLGD IATDYHKQSH GAAPcS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 N N 1.851 120.555 118.700 0.006 0.000 2.487 2 N HA 0.456 5.196 4.740 -0.000 0.000 0.292 2 N C 0.116 175.630 175.510 0.006 0.000 1.108 2 N CA -0.103 52.951 53.050 0.007 0.000 0.956 2 N CB 1.705 40.197 38.487 0.009 0.000 1.176 2 N HN 0.816 nan 8.380 nan 0.000 0.484 3 T N -1.024 113.533 114.554 0.006 0.000 2.734 3 T HA -0.025 4.325 4.350 -0.000 0.000 0.314 3 T C 1.240 175.944 174.700 0.006 0.000 1.057 3 T CA 0.008 62.111 62.100 0.005 0.000 1.047 3 T CB 0.762 69.632 68.868 0.004 0.000 0.991 3 T HN 0.363 nan 8.240 nan 0.000 0.540 4 Q N 0.517 120.319 119.800 0.004 0.000 2.061 4 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 4 Q C 2.616 178.619 176.000 0.005 0.000 0.984 4 Q CA 2.033 57.839 55.803 0.004 0.000 0.846 4 Q CB -0.968 27.771 28.738 0.002 0.000 0.902 4 Q HN 0.927 nan 8.270 nan 0.000 0.421 5 A N 1.050 123.872 122.820 0.003 0.000 1.873 5 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 5 A C 1.914 179.504 177.584 0.010 0.000 1.193 5 A CA 2.026 54.065 52.037 0.003 0.000 0.629 5 A CB -0.725 18.275 19.000 0.000 0.000 0.826 5 A HN 0.503 nan 8.150 nan 0.000 0.447 6 E N -0.747 119.459 120.200 0.010 0.000 2.058 6 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 6 E C 2.360 178.972 176.600 0.020 0.000 0.997 6 E CA 1.404 57.813 56.400 0.015 0.000 0.801 6 E CB -0.192 29.515 29.700 0.012 0.000 0.746 6 E HN 0.533 nan 8.360 nan 0.000 0.450 7 R N 0.179 120.690 120.500 0.017 0.000 2.091 7 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 7 R C 2.629 178.946 176.300 0.028 0.000 1.136 7 R CA 1.353 57.466 56.100 0.021 0.000 0.959 7 R CB -0.446 29.863 30.300 0.016 0.000 0.856 7 R HN 0.044 nan 8.270 nan 0.000 0.437 8 S N 0.565 116.279 115.700 0.023 0.000 2.383 8 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 8 S C 1.913 176.539 174.600 0.045 0.000 1.030 8 S CA 0.967 59.183 58.200 0.026 0.000 1.002 8 S CB -0.074 63.133 63.200 0.012 0.000 0.829 8 S HN 0.210 nan 8.310 nan 0.000 0.467 9 I N 0.684 121.281 120.570 0.045 0.000 2.202 9 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 9 I C 2.076 178.246 176.117 0.087 0.000 1.091 9 I CA 1.143 62.483 61.300 0.066 0.000 1.368 9 I CB -0.422 37.610 38.000 0.053 0.000 1.058 9 I HN 0.315 nan 8.210 nan 0.000 0.410 10 I N 0.977 121.586 120.570 0.064 0.000 2.264 10 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 10 I C 2.649 178.817 176.117 0.084 0.000 1.111 10 I CA 1.618 62.956 61.300 0.063 0.000 1.382 10 I CB -0.715 37.311 38.000 0.044 0.000 1.060 10 I HN 0.232 nan 8.210 nan 0.000 0.418 11 G N 0.783 109.632 108.800 0.082 0.000 2.469 11 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 11 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 11 G C 1.643 176.631 174.900 0.147 0.000 1.150 11 G CA 0.860 46.016 45.100 0.093 0.000 0.763 11 G HN 0.226 nan 8.290 nan 0.000 0.561 12 M N -0.037 119.673 119.600 0.184 0.000 2.175 12 M HA 0.098 4.578 4.480 -0.000 0.000 0.264 12 M C 2.645 179.169 176.300 0.373 0.000 1.063 12 M CA 0.971 56.457 55.300 0.310 0.000 1.119 12 M CB -0.727 32.054 32.600 0.303 0.000 1.377 12 M HN 0.215 nan 8.290 nan 0.000 0.415 13 I N 0.625 121.346 120.570 0.252 0.000 2.315 13 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 13 I C 1.963 178.105 176.117 0.043 0.000 1.117 13 I CA 1.106 62.468 61.300 0.103 0.000 1.404 13 I CB -0.465 37.511 38.000 -0.039 0.000 1.071 13 I HN 0.232 nan 8.210 nan 0.000 0.419 14 D N 0.480 120.948 120.400 0.112 0.000 2.097 14 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 14 D C 2.094 178.483 176.300 0.148 0.000 0.989 14 D CA 1.250 55.327 54.000 0.129 0.000 0.827 14 D CB -0.251 40.611 40.800 0.103 0.000 0.966 14 D HN 0.280 nan 8.370 nan 0.000 0.456 15 M N -0.325 119.390 119.600 0.191 0.000 2.082 15 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 15 M C 2.096 178.568 176.300 0.288 0.000 1.069 15 M CA 1.388 56.846 55.300 0.263 0.000 1.102 15 M CB -0.198 32.599 32.600 0.328 0.000 1.336 15 M HN -0.019 nan 8.290 nan 0.000 0.404 16 F N 0.581 120.517 119.950 -0.024 0.000 2.065 16 F HA -0.307 4.221 4.527 0.001 0.000 0.298 16 F C 1.996 177.765 175.800 -0.052 0.000 1.112 16 F CA 2.420 60.228 58.000 -0.320 0.000 1.212 16 F CB -0.839 37.788 39.000 -0.621 0.000 0.975 16 F HN 0.311 nan 8.300 nan 0.000 0.476 17 H N -0.830 118.245 119.070 0.008 0.000 2.561 17 H HA -0.048 4.508 4.556 -0.000 0.000 0.278 17 H C 1.853 177.097 175.328 -0.139 0.000 1.014 17 H CA 0.449 56.439 56.048 -0.096 0.000 1.211 17 H CB 0.016 29.785 29.762 0.013 0.000 1.365 17 H HN 0.318 nan 8.280 nan 0.000 0.594 18 K N -0.044 120.341 120.400 -0.024 0.000 2.296 18 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 18 K C 0.229 176.557 176.600 -0.453 0.000 1.048 18 K CA 0.858 56.983 56.287 -0.269 0.000 0.966 18 K CB 0.426 32.686 32.500 -0.400 0.000 0.754 18 K HN 0.385 nan 8.250 nan 0.000 0.466 19 Y N 0.125 120.342 120.300 -0.137 0.000 2.557 19 Y HA 0.065 4.615 4.550 -0.000 0.000 0.247 19 Y C 0.678 176.456 175.900 -0.204 0.000 1.164 19 Y CA -0.587 57.433 58.100 -0.133 0.000 1.218 19 Y CB 0.446 38.852 38.460 -0.090 0.000 1.210 19 Y HN -0.090 nan 8.280 nan 0.000 0.529 20 T N -1.207 113.236 114.554 -0.184 0.000 2.849 20 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 20 T C 0.530 175.174 174.700 -0.093 0.000 1.004 20 T CA -0.926 61.042 62.100 -0.219 0.000 1.021 20 T CB 1.660 70.332 68.868 -0.327 0.000 1.013 20 T HN -0.099 nan 8.240 nan 0.000 0.527 21 R N 0.201 120.669 120.500 -0.054 0.000 2.524 21 R HA 0.431 4.771 4.340 -0.000 0.000 0.236 21 R C 2.134 178.420 176.300 -0.023 0.000 1.240 21 R CA -1.083 55.002 56.100 -0.025 0.000 1.111 21 R CB 0.100 30.401 30.300 0.001 0.000 1.436 21 R HN 0.691 nan 8.270 nan 0.000 0.573 22 R N 0.923 121.414 120.500 -0.014 0.000 2.139 22 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 22 R C 0.888 177.189 176.300 0.001 0.000 1.145 22 R CA 1.888 57.979 56.100 -0.014 0.000 0.976 22 R CB -0.271 30.024 30.300 -0.009 0.000 0.866 22 R HN 0.605 nan 8.270 nan 0.000 0.449 23 D N -0.356 120.056 120.400 0.020 0.000 2.336 23 D HA -0.068 4.571 4.640 -0.000 0.000 0.229 23 D C 0.044 176.388 176.300 0.074 0.000 1.061 23 D CA 0.131 54.157 54.000 0.043 0.000 0.875 23 D CB -0.166 40.665 40.800 0.052 0.000 0.904 23 D HN -0.005 nan 8.370 nan 0.000 0.525 24 D N -0.549 119.891 120.400 0.067 0.000 3.041 24 D HA -0.158 4.482 4.640 -0.000 0.000 0.220 24 D C -0.823 175.601 176.300 0.207 0.000 1.157 24 D CA 0.757 54.846 54.000 0.150 0.000 0.876 24 D CB -0.679 40.247 40.800 0.210 0.000 1.107 24 D HN 0.448 nan 8.370 nan 0.000 0.422 25 K N -0.044 120.420 120.400 0.106 0.000 2.385 25 K HA 0.638 4.958 4.320 -0.000 0.000 0.248 25 K C 0.072 176.695 176.600 0.038 0.000 0.955 25 K CA -0.979 55.393 56.287 0.141 0.000 0.816 25 K CB 1.974 34.567 32.500 0.154 0.000 1.250 25 K HN 0.018 nan 8.250 nan 0.000 0.434 26 I N 2.398 123.017 120.570 0.081 0.000 2.354 26 I HA 0.068 4.238 4.170 -0.000 0.000 0.292 26 I C 0.044 176.274 176.117 0.188 0.000 0.989 26 I CA -0.719 60.626 61.300 0.075 0.000 1.188 26 I CB 1.338 39.376 38.000 0.063 0.000 1.342 26 I HN 0.664 nan 8.210 nan 0.000 0.457 27 D N 5.214 125.689 120.400 0.125 0.000 2.411 27 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 27 D C 0.903 177.213 176.300 0.018 0.000 1.201 27 D CA -0.613 53.447 54.000 0.101 0.000 0.996 27 D CB 0.995 41.809 40.800 0.023 0.000 1.101 27 D HN 0.470 nan 8.370 nan 0.000 0.504 28 K N 0.015 120.211 120.400 -0.339 0.000 2.002 28 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 28 K C -0.865 175.580 176.600 -0.259 0.000 1.048 28 K CA 1.129 56.971 56.287 -0.742 0.000 0.930 28 K CB -0.983 30.738 32.500 -1.298 0.000 0.714 28 K HN 0.344 nan 8.250 nan 0.000 0.438 29 P HA -0.073 nan 4.420 nan 0.000 0.218 29 P C 0.886 178.185 177.300 -0.001 0.000 1.149 29 P CA 1.383 64.442 63.100 -0.069 0.000 0.817 29 P CB 0.076 31.744 31.700 -0.052 0.000 0.785 30 S N -0.039 115.675 115.700 0.022 0.000 2.383 30 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 30 S C 1.872 176.508 174.600 0.059 0.000 1.026 30 S CA 0.719 58.972 58.200 0.089 0.000 0.981 30 S CB -1.138 62.134 63.200 0.120 0.000 0.818 30 S HN 0.078 nan 8.310 nan 0.000 0.472 31 L N 1.926 123.195 121.223 0.078 0.000 2.083 31 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 31 L C 1.892 178.812 176.870 0.083 0.000 1.083 31 L CA 1.553 56.462 54.840 0.114 0.000 0.752 31 L CB -0.477 41.761 42.059 0.299 0.000 0.899 31 L HN 0.273 nan 8.230 nan 0.000 0.433 32 L N -1.537 119.731 121.223 0.074 0.000 2.056 32 L HA -0.181 4.158 4.340 -0.000 0.000 0.207 32 L C 2.380 179.288 176.870 0.064 0.000 1.078 32 L CA 1.594 56.481 54.840 0.079 0.000 0.749 32 L CB -1.221 40.869 42.059 0.052 0.000 0.901 32 L HN 0.233 nan 8.230 nan 0.000 0.433 33 T N -0.148 114.433 114.554 0.046 0.000 2.684 33 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 33 T C 1.913 176.615 174.700 0.004 0.000 1.036 33 T CA 1.569 63.708 62.100 0.065 0.000 1.148 33 T CB -0.201 68.743 68.868 0.127 0.000 0.863 33 T HN 0.243 nan 8.240 nan 0.000 0.436 34 M N 0.287 119.751 119.600 -0.226 0.000 2.082 34 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 34 M C 2.148 178.386 176.300 -0.102 0.000 1.069 34 M CA 1.741 56.681 55.300 -0.600 0.000 1.102 34 M CB -0.332 31.745 32.600 -0.872 0.000 1.336 34 M HN 0.198 nan 8.290 nan 0.000 0.404 35 M N 0.162 119.806 119.600 0.074 0.000 2.065 35 M HA -0.239 4.241 4.480 -0.000 0.000 0.259 35 M C 2.027 178.465 176.300 0.231 0.000 1.069 35 M CA 1.907 57.361 55.300 0.257 0.000 1.110 35 M CB -1.368 31.377 32.600 0.241 0.000 1.328 35 M HN 0.232 nan 8.290 nan 0.000 0.405 36 K N -0.112 120.376 120.400 0.147 0.000 2.063 36 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 36 K C 1.900 178.560 176.600 0.100 0.000 1.048 36 K CA 1.438 57.800 56.287 0.125 0.000 0.928 36 K CB -0.038 32.520 32.500 0.096 0.000 0.713 36 K HN 0.445 nan 8.250 nan 0.000 0.442 37 E N -0.243 120.006 120.200 0.083 0.000 2.158 37 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 37 E C 1.341 177.945 176.600 0.006 0.000 0.982 37 E CA 0.644 57.086 56.400 0.070 0.000 0.823 37 E CB 0.163 29.943 29.700 0.133 0.000 0.766 37 E HN 0.325 nan 8.360 nan 0.000 0.468 38 N N -0.569 118.090 118.700 -0.068 0.000 2.273 38 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 38 N C -0.215 174.922 175.510 -0.621 0.000 1.132 38 N CA 0.283 53.116 53.050 -0.362 0.000 0.887 38 N CB 0.732 38.908 38.487 -0.519 0.000 1.048 38 N HN 0.026 nan 8.380 nan 0.000 0.490 39 F N 1.148 121.148 119.950 0.082 0.000 2.597 39 F HA 0.374 4.901 4.527 0.000 0.000 0.336 39 F C -1.733 174.164 175.800 0.162 0.000 1.432 39 F CA -1.580 56.492 58.000 0.121 0.000 1.120 39 F CB 1.333 40.385 39.000 0.086 0.000 1.253 39 F HN -0.119 nan 8.300 nan 0.000 0.546 40 P HA -0.109 nan 4.420 nan 0.000 0.218 40 P C 0.878 178.270 177.300 0.152 0.000 1.152 40 P CA 1.384 64.579 63.100 0.159 0.000 0.826 40 P CB 0.394 32.151 31.700 0.096 0.000 0.790 41 N N -0.333 118.472 118.700 0.176 0.000 2.188 41 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 41 N C 1.783 177.382 175.510 0.148 0.000 1.018 41 N CA 0.804 53.943 53.050 0.147 0.000 0.858 41 N CB -0.948 37.639 38.487 0.166 0.000 0.989 41 N HN 0.134 nan 8.380 nan 0.000 0.426 42 F N 2.413 122.420 119.950 0.095 0.000 2.126 42 F HA -0.101 4.426 4.527 0.000 0.000 0.299 42 F C 2.125 177.867 175.800 -0.098 0.000 1.096 42 F CA 1.132 59.111 58.000 -0.035 0.000 1.255 42 F CB -0.359 38.637 39.000 -0.006 0.000 0.997 42 F HN -0.101 nan 8.300 nan 0.000 0.479 43 L N 0.000 121.200 121.223 -0.039 0.000 2.027 43 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 43 L C 2.869 179.647 176.870 -0.153 0.000 1.074 43 L CA 1.451 56.201 54.840 -0.150 0.000 0.745 43 L CB -1.090 41.008 42.059 0.065 0.000 0.898 43 L HN 0.362 nan 8.230 nan 0.000 0.433 44 S N 0.378 116.040 115.700 -0.063 0.000 2.402 44 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 44 S C 2.105 176.643 174.600 -0.103 0.000 1.030 44 S CA 1.107 59.275 58.200 -0.053 0.000 1.003 44 S CB -0.423 62.770 63.200 -0.011 0.000 0.813 44 S HN 0.371 nan 8.310 nan 0.000 0.477 45 A N 0.628 123.348 122.820 -0.167 0.000 1.898 45 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 45 A C 2.536 179.979 177.584 -0.236 0.000 1.181 45 A CA 1.386 53.304 52.037 -0.199 0.000 0.620 45 A CB -1.435 17.414 19.000 -0.252 0.000 0.819 45 A HN 0.731 nan 8.150 nan 0.000 0.442 46 c N -0.507 117.888 118.600 -0.342 0.000 2.446 46 c HA -0.051 4.519 4.570 -0.000 0.000 0.277 46 c C 2.315 176.325 174.090 -0.133 0.000 1.275 46 c CA 1.038 57.206 56.329 -0.269 0.000 1.727 46 c CB -1.222 41.084 42.510 -0.340 0.000 2.010 46 c HN 0.626 nan 8.230 nan 0.000 0.486 47 D N 0.636 120.971 120.400 -0.107 0.000 2.144 47 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 47 D C 2.232 178.502 176.300 -0.051 0.000 0.978 47 D CA 0.994 54.961 54.000 -0.055 0.000 0.833 47 D CB -0.315 40.465 40.800 -0.034 0.000 0.961 47 D HN 0.436 nan 8.370 nan 0.000 0.470 48 K N 0.361 120.723 120.400 -0.063 0.000 2.148 48 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 48 K C 1.805 178.375 176.600 -0.051 0.000 1.050 48 K CA 0.659 56.916 56.287 -0.050 0.000 0.942 48 K CB 0.097 32.566 32.500 -0.051 0.000 0.724 48 K HN -0.004 nan 8.250 nan 0.000 0.446 49 K N 0.027 120.387 120.400 -0.067 0.000 2.525 49 K HA -0.076 4.244 4.320 -0.000 0.000 0.192 49 K C 0.516 177.090 176.600 -0.043 0.000 1.029 49 K CA 1.072 57.324 56.287 -0.059 0.000 1.029 49 K CB 0.216 32.668 32.500 -0.079 0.000 0.814 49 K HN 0.290 nan 8.250 nan 0.000 0.503 50 G N 0.939 109.716 108.800 -0.038 0.000 2.132 50 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.234 50 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.234 50 G C -0.145 174.742 174.900 -0.021 0.000 0.989 50 G CA 0.471 45.556 45.100 -0.025 0.000 0.676 50 G HN 0.358 nan 8.290 nan 0.000 0.522 51 T N 0.194 114.732 114.554 -0.026 0.000 2.786 51 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 51 T C -0.116 174.589 174.700 0.008 0.000 0.992 51 T CA -0.381 61.714 62.100 -0.008 0.000 0.954 51 T CB 1.448 70.312 68.868 -0.006 0.000 0.934 51 T HN 0.383 nan 8.240 nan 0.000 0.440 52 N N 2.117 120.832 118.700 0.024 0.000 2.645 52 N HA 0.172 4.912 4.740 -0.000 0.000 0.233 52 N C 0.676 176.235 175.510 0.083 0.000 1.058 52 N CA -0.488 52.590 53.050 0.047 0.000 0.942 52 N CB 0.129 38.635 38.487 0.031 0.000 1.210 52 N HN 0.588 nan 8.380 nan 0.000 0.512 53 Y N 3.055 123.339 120.300 -0.026 0.000 2.193 53 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 53 Y C 1.358 177.286 175.900 0.046 0.000 1.166 53 Y CA 1.696 59.801 58.100 0.008 0.000 1.181 53 Y CB 0.134 38.603 38.460 0.015 0.000 0.976 53 Y HN 0.605 nan 8.280 nan 0.000 0.520 54 L N -1.158 120.168 121.223 0.172 0.000 2.291 54 L HA -0.148 4.192 4.340 -0.000 0.000 0.214 54 L C 2.610 179.511 176.870 0.052 0.000 1.120 54 L CA 0.737 55.652 54.840 0.124 0.000 0.799 54 L CB -0.889 41.247 42.059 0.129 0.000 0.925 54 L HN 0.278 nan 8.230 nan 0.000 0.446 55 A N 0.890 123.725 122.820 0.025 0.000 1.978 55 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 55 A C 1.736 179.322 177.584 0.003 0.000 1.170 55 A CA 2.198 54.242 52.037 0.011 0.000 0.636 55 A CB -0.251 18.750 19.000 0.002 0.000 0.810 55 A HN 0.637 nan 8.150 nan 0.000 0.448 56 D N -2.363 118.016 120.400 -0.034 0.000 2.510 56 D HA 0.025 4.664 4.640 -0.000 0.000 0.234 56 D C 1.368 177.636 176.300 -0.054 0.000 1.178 56 D CA 0.613 54.593 54.000 -0.032 0.000 0.816 56 D CB -0.720 40.044 40.800 -0.060 0.000 1.143 56 D HN 0.174 nan 8.370 nan 0.000 0.526 57 V N 0.487 120.332 119.914 -0.115 0.000 2.278 57 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 57 V C 2.033 178.115 176.094 -0.019 0.000 1.062 57 V CA 2.031 64.236 62.300 -0.158 0.000 1.038 57 V CB -0.809 30.934 31.823 -0.132 0.000 0.646 57 V HN 0.170 nan 8.190 nan 0.000 0.447 58 F N 1.213 121.137 119.950 -0.043 0.000 2.095 58 F HA -0.188 4.339 4.527 0.001 0.000 0.298 58 F C 2.242 178.032 175.800 -0.016 0.000 1.104 58 F CA 2.537 60.532 58.000 -0.008 0.000 1.232 58 F CB -0.291 38.715 39.000 0.009 0.000 0.987 58 F HN 0.265 nan 8.300 nan 0.000 0.475 59 E N 0.229 120.503 120.200 0.123 0.000 2.153 59 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 59 E C 2.032 178.594 176.600 -0.064 0.000 0.988 59 E CA 1.157 57.583 56.400 0.042 0.000 0.811 59 E CB -0.172 29.567 29.700 0.064 0.000 0.746 59 E HN 0.281 nan 8.360 nan 0.000 0.466 60 K N 0.061 120.409 120.400 -0.086 0.000 2.186 60 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 60 K C 1.437 177.958 176.600 -0.131 0.000 1.052 60 K CA 0.645 56.870 56.287 -0.103 0.000 0.965 60 K CB 0.225 32.656 32.500 -0.115 0.000 0.746 60 K HN -0.043 nan 8.250 nan 0.000 0.457 61 K N 0.856 121.150 120.400 -0.177 0.000 2.356 61 K HA -0.009 4.311 4.320 -0.000 0.000 0.195 61 K C 0.316 176.772 176.600 -0.239 0.000 1.037 61 K CA 0.281 56.457 56.287 -0.185 0.000 1.014 61 K CB -0.134 32.270 32.500 -0.161 0.000 0.815 61 K HN 0.010 nan 8.250 nan 0.000 0.507 62 D N 1.758 121.945 120.400 -0.354 0.000 2.608 62 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 62 D C 0.887 177.092 176.300 -0.159 0.000 1.123 62 D CA 0.152 53.956 54.000 -0.327 0.000 1.030 62 D CB 0.067 40.575 40.800 -0.486 0.000 1.093 62 D HN -0.083 nan 8.370 nan 0.000 0.497 63 K N 0.871 121.202 120.400 -0.115 0.000 2.152 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 63 K C 1.250 177.821 176.600 -0.047 0.000 1.048 63 K CA 1.070 57.314 56.287 -0.072 0.000 0.933 63 K CB 0.178 32.642 32.500 -0.061 0.000 0.721 63 K HN 0.319 nan 8.250 nan 0.000 0.447 64 N N 0.300 118.976 118.700 -0.040 0.000 2.235 64 N HA -0.060 4.680 4.740 -0.000 0.000 0.209 64 N C -1.014 174.492 175.510 -0.008 0.000 1.122 64 N CA 0.281 53.321 53.050 -0.017 0.000 0.845 64 N CB 0.091 38.575 38.487 -0.004 0.000 1.004 64 N HN 0.102 nan 8.380 nan 0.000 0.499 65 E N 0.402 120.592 120.200 -0.018 0.000 2.328 65 E HA -0.209 4.141 4.350 -0.000 0.000 0.233 65 E C -0.811 175.810 176.600 0.035 0.000 1.219 65 E CA 0.963 57.368 56.400 0.008 0.000 0.717 65 E CB -1.475 28.233 29.700 0.014 0.000 1.210 65 E HN 0.729 nan 8.360 nan 0.000 0.381 66 D N -0.054 120.369 120.400 0.038 0.000 2.368 66 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 66 D C 0.233 176.598 176.300 0.108 0.000 1.112 66 D CA -0.414 53.623 54.000 0.063 0.000 0.834 66 D CB 0.270 41.103 40.800 0.055 0.000 0.953 66 D HN 0.134 nan 8.370 nan 0.000 0.505 67 K N -0.631 119.864 120.400 0.158 0.000 3.209 67 K HA -0.172 4.148 4.320 -0.000 0.000 0.289 67 K C -0.420 176.431 176.600 0.418 0.000 1.191 67 K CA 0.921 57.396 56.287 0.313 0.000 0.851 67 K CB -1.122 31.498 32.500 0.199 0.000 1.242 67 K HN 0.251 nan 8.250 nan 0.000 0.480 68 K N 0.099 120.661 120.400 0.271 0.000 2.435 68 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 68 K C -0.460 176.214 176.600 0.122 0.000 0.954 68 K CA -0.888 55.556 56.287 0.261 0.000 0.820 68 K CB 1.784 34.386 32.500 0.171 0.000 1.292 68 K HN -0.141 nan 8.250 nan 0.000 0.436 69 I N 3.371 124.048 120.570 0.178 0.000 2.330 69 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 69 I C 0.258 176.533 176.117 0.264 0.000 1.025 69 I CA -0.787 60.595 61.300 0.136 0.000 1.197 69 I CB 0.471 38.580 38.000 0.182 0.000 1.358 69 I HN 0.613 nan 8.210 nan 0.000 0.467 70 D N 4.432 124.965 120.400 0.222 0.000 2.451 70 D HA 0.051 4.690 4.640 -0.000 0.000 0.259 70 D C 1.040 177.504 176.300 0.274 0.000 1.201 70 D CA -0.440 53.738 54.000 0.297 0.000 1.028 70 D CB 0.639 41.551 40.800 0.187 0.000 1.095 70 D HN 0.302 nan 8.370 nan 0.000 0.539 71 F N 0.272 120.191 119.950 -0.052 0.000 2.134 71 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 71 F C 2.435 178.179 175.800 -0.095 0.000 1.097 71 F CA 2.123 59.864 58.000 -0.431 0.000 1.264 71 F CB -0.446 38.226 39.000 -0.547 0.000 1.001 71 F HN 0.401 nan 8.300 nan 0.000 0.479 72 S N -0.284 115.393 115.700 -0.038 0.000 2.355 72 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 72 S C 1.850 176.370 174.600 -0.133 0.000 1.031 72 S CA 1.371 59.506 58.200 -0.110 0.000 0.993 72 S CB -0.916 62.280 63.200 -0.006 0.000 0.859 72 S HN 0.607 nan 8.310 nan 0.000 0.453 73 E N 0.505 120.676 120.200 -0.049 0.000 2.110 73 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 73 E C 1.757 178.320 176.600 -0.061 0.000 0.988 73 E CA 1.285 57.652 56.400 -0.055 0.000 0.804 73 E CB -0.378 29.304 29.700 -0.031 0.000 0.745 73 E HN 0.636 nan 8.360 nan 0.000 0.458 74 F N 1.689 121.529 119.950 -0.182 0.000 2.095 74 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 74 F C 1.920 177.519 175.800 -0.335 0.000 1.104 74 F CA 1.386 59.266 58.000 -0.200 0.000 1.232 74 F CB -0.248 38.632 39.000 -0.201 0.000 0.987 74 F HN -0.079 nan 8.300 nan 0.000 0.475 75 L N -0.579 120.297 121.223 -0.579 0.000 2.042 75 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 75 L C 2.810 179.426 176.870 -0.423 0.000 1.076 75 L CA 1.756 56.229 54.840 -0.612 0.000 0.749 75 L CB -1.036 40.711 42.059 -0.519 0.000 0.893 75 L HN 0.313 nan 8.230 nan 0.000 0.432 76 S N 0.091 115.611 115.700 -0.299 0.000 2.368 76 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 76 S C 1.963 176.423 174.600 -0.234 0.000 1.030 76 S CA 1.387 59.456 58.200 -0.217 0.000 0.999 76 S CB -0.267 62.842 63.200 -0.152 0.000 0.844 76 S HN 0.297 nan 8.310 nan 0.000 0.459 77 L N 1.876 122.942 121.223 -0.261 0.000 1.990 77 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 77 L C 2.180 178.832 176.870 -0.363 0.000 1.072 77 L CA 1.900 56.590 54.840 -0.250 0.000 0.755 77 L CB -0.880 41.051 42.059 -0.212 0.000 0.889 77 L HN 0.433 nan 8.230 nan 0.000 0.432 78 L N -0.723 120.194 121.223 -0.511 0.000 2.131 78 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 78 L C 2.522 179.183 176.870 -0.348 0.000 1.092 78 L CA 1.101 55.640 54.840 -0.501 0.000 0.759 78 L CB -1.379 40.351 42.059 -0.548 0.000 0.903 78 L HN 0.513 nan 8.230 nan 0.000 0.435 79 G N -0.098 108.530 108.800 -0.287 0.000 2.440 79 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 79 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 79 G C 1.139 175.947 174.900 -0.153 0.000 1.154 79 G CA 0.910 45.894 45.100 -0.193 0.000 0.767 79 G HN 0.336 nan 8.290 nan 0.000 0.552 80 D N 0.618 120.924 120.400 -0.156 0.000 2.144 80 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 80 D C 2.548 178.762 176.300 -0.143 0.000 0.978 80 D CA 0.504 54.449 54.000 -0.092 0.000 0.833 80 D CB -0.073 40.717 40.800 -0.016 0.000 0.961 80 D HN 0.397 nan 8.370 nan 0.000 0.470 81 I N 1.330 121.709 120.570 -0.319 0.000 2.233 81 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 81 I C 2.623 178.667 176.117 -0.122 0.000 1.093 81 I CA 0.785 61.783 61.300 -0.503 0.000 1.380 81 I CB -0.354 37.091 38.000 -0.924 0.000 1.067 81 I HN -0.096 nan 8.210 nan 0.000 0.413 82 A N 0.859 123.621 122.820 -0.097 0.000 1.873 82 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 82 A C 2.391 180.028 177.584 0.088 0.000 1.193 82 A CA 2.832 54.879 52.037 0.016 0.000 0.629 82 A CB -1.326 17.633 19.000 -0.070 0.000 0.826 82 A HN 0.403 nan 8.150 nan 0.000 0.447 83 T N -0.201 114.365 114.554 0.021 0.000 2.699 83 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 83 T C 1.768 176.509 174.700 0.069 0.000 1.036 83 T CA 1.560 63.692 62.100 0.054 0.000 1.147 83 T CB -0.437 68.437 68.868 0.010 0.000 0.862 83 T HN 0.656 nan 8.240 nan 0.000 0.446 84 D N -0.341 120.081 120.400 0.036 0.000 2.117 84 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 84 D C 1.805 178.098 176.300 -0.012 0.000 0.987 84 D CA 1.059 55.059 54.000 -0.000 0.000 0.829 84 D CB -0.096 40.716 40.800 0.020 0.000 0.961 84 D HN 0.439 nan 8.370 nan 0.000 0.460 85 Y N 0.544 120.870 120.300 0.044 0.000 2.224 85 Y HA -0.170 4.379 4.550 -0.000 0.000 0.289 85 Y C 2.541 178.486 175.900 0.074 0.000 1.146 85 Y CA 1.639 59.773 58.100 0.058 0.000 1.182 85 Y CB -0.698 37.789 38.460 0.045 0.000 0.983 85 Y HN 0.268 nan 8.280 nan 0.000 0.524 86 H N 0.617 119.744 119.070 0.095 0.000 2.293 86 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 86 H C 1.906 177.170 175.328 -0.107 0.000 1.082 86 H CA 1.649 57.684 56.048 -0.022 0.000 1.308 86 H CB 0.120 29.831 29.762 -0.086 0.000 1.375 86 H HN 0.271 nan 8.280 nan 0.000 0.495 87 K N 0.323 120.590 120.400 -0.221 0.000 2.103 87 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 87 K C 2.406 178.933 176.600 -0.122 0.000 1.048 87 K CA 1.513 57.630 56.287 -0.282 0.000 0.930 87 K CB -0.119 32.289 32.500 -0.153 0.000 0.716 87 K HN 0.537 nan 8.250 nan 0.000 0.444 88 Q N 0.418 120.197 119.800 -0.036 0.000 2.096 88 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 88 Q C 2.232 178.275 176.000 0.071 0.000 0.982 88 Q CA 1.944 57.757 55.803 0.016 0.000 0.850 88 Q CB -0.149 28.608 28.738 0.032 0.000 0.901 88 Q HN 0.392 nan 8.270 nan 0.000 0.422 89 S N -0.636 115.139 115.700 0.125 0.000 2.507 89 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 89 S C 0.906 175.688 174.600 0.304 0.000 0.988 89 S CA 0.692 59.020 58.200 0.213 0.000 0.944 89 S CB -0.274 63.098 63.200 0.286 0.000 0.762 89 S HN 0.447 nan 8.310 nan 0.000 0.526 90 H N 0.064 119.104 119.070 -0.050 0.000 2.488 90 H HA 0.379 4.935 4.556 -0.000 0.000 0.294 90 H C 1.601 176.902 175.328 -0.046 0.000 1.088 90 H CA -0.206 55.806 56.048 -0.061 0.000 1.086 90 H CB 0.379 30.066 29.762 -0.124 0.000 1.569 90 H HN 0.579 nan 8.280 nan 0.000 0.548 91 G N 1.269 110.117 108.800 0.080 0.000 2.490 91 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.214 91 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.214 91 G C 0.778 175.687 174.900 0.015 0.000 1.151 91 G CA -0.198 44.923 45.100 0.035 0.000 0.684 91 G HN 0.603 nan 8.290 nan 0.000 0.518 92 A N 0.933 123.755 122.820 0.004 0.000 2.644 92 A HA 0.509 4.829 4.320 -0.000 0.000 0.230 92 A C 1.118 178.686 177.584 -0.025 0.000 1.080 92 A CA 1.641 53.667 52.037 -0.019 0.000 0.773 92 A CB -0.151 18.824 19.000 -0.042 0.000 1.007 92 A HN 2.320 nan 8.150 nan 0.000 0.512 93 A N 2.703 125.502 122.820 -0.035 0.000 2.327 93 A HA 0.640 4.960 4.320 -0.000 0.000 0.283 93 A C -2.245 175.297 177.584 -0.071 0.000 1.127 93 A CA -1.579 50.430 52.037 -0.046 0.000 0.810 93 A CB -0.279 18.695 19.000 -0.043 0.000 1.066 93 A HN 0.653 nan 8.150 nan 0.000 0.492 94 P HA 0.101 nan 4.420 nan 0.000 0.267 94 P C -0.084 177.119 177.300 -0.161 0.000 1.201 94 P CA 0.217 63.227 63.100 -0.151 0.000 0.775 94 P CB 0.151 31.750 31.700 -0.169 0.000 0.854 95 c N 2.028 120.507 118.600 -0.201 0.000 2.877 95 c HA -0.015 4.555 4.570 -0.000 0.000 0.269 95 c C 0.558 174.596 174.090 -0.086 0.000 1.132 95 c CA 1.175 57.396 56.329 -0.180 0.000 2.588 95 c CB -2.858 39.496 42.510 -0.260 0.000 1.574 95 c HN 0.799 nan 8.230 nan 0.000 0.439 96 S N 0.000 115.672 115.700 -0.046 0.000 2.498 96 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 96 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 96 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 96 S HN 0.000 nan 8.310 nan 0.000 0.517