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 3bd5_1_A DATA FIRST_RESID 160 DATA SEQUENCE LVMSQSPSSL AVSAGEKVTM ScKSSQSLFN SRTRKNYLAW YQQKPGQSPK DATA SEQUENCE LLIYWASTRE SGVPDRFTGS GSGTDFTLTI SSVQAEDLAV YYcKQSYYHM DATA SEQUENCE YTFGSGTKLE IK 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.936 176.870 0.111 0.000 1.165 160 L CA 0.000 54.923 54.840 0.139 0.000 0.813 160 L CB 0.000 42.208 42.059 0.247 0.000 0.961 161 V N 4.620 124.590 119.914 0.094 0.000 2.539 161 V HA 0.564 4.678 4.120 -0.009 0.000 0.292 161 V C 0.117 176.261 176.094 0.083 0.000 1.045 161 V CA -0.511 61.839 62.300 0.084 0.000 0.945 161 V CB 1.686 33.553 31.823 0.073 0.000 0.993 161 V HN 0.599 nan 8.190 nan 0.000 0.464 162 M N 3.533 123.182 119.600 0.081 0.000 2.125 162 M HA 0.397 4.872 4.480 -0.009 0.000 0.321 162 M C -0.267 176.086 176.300 0.089 0.000 0.983 162 M CA 0.030 55.374 55.300 0.073 0.000 0.934 162 M CB 1.204 33.835 32.600 0.051 0.000 1.542 162 M HN 0.703 nan 8.290 nan 0.000 0.424 163 S N 3.849 119.605 115.700 0.092 0.000 2.449 163 S HA 0.619 5.083 4.470 -0.009 0.000 0.310 163 S C -0.720 173.950 174.600 0.116 0.000 1.096 163 S CA -0.440 57.819 58.200 0.099 0.000 1.095 163 S CB 1.201 64.453 63.200 0.088 0.000 1.007 163 S HN 0.706 nan 8.310 nan 0.000 0.474 164 Q N 1.886 121.761 119.800 0.125 0.000 2.387 164 Q HA 0.721 5.055 4.340 -0.009 0.000 0.273 164 Q C -1.191 174.885 176.000 0.127 0.000 1.089 164 Q CA -0.901 54.993 55.803 0.152 0.000 0.824 164 Q CB 2.209 31.052 28.738 0.175 0.000 1.367 164 Q HN 0.814 nan 8.270 nan 0.000 0.443 165 S N -0.021 115.759 115.700 0.134 0.000 2.537 165 S HA 0.632 5.096 4.470 -0.009 0.000 0.271 165 S C -2.891 171.763 174.600 0.090 0.000 1.148 165 S CA -1.157 57.101 58.200 0.097 0.000 0.868 165 S CB 1.953 65.201 63.200 0.080 0.000 1.115 165 S HN 0.367 nan 8.310 nan 0.000 0.461 166 P HA 0.415 nan 4.420 nan 0.000 0.289 166 P C 0.391 177.726 177.300 0.059 0.000 1.299 166 P CA -0.518 62.614 63.100 0.054 0.000 0.766 166 P CB 0.631 32.353 31.700 0.036 0.000 1.226 167 S N -1.557 114.173 115.700 0.050 0.000 2.395 167 S HA 0.038 4.502 4.470 -0.009 0.000 0.225 167 S C 1.113 175.738 174.600 0.042 0.000 1.027 167 S CA 0.744 58.973 58.200 0.048 0.000 0.965 167 S CB -0.191 63.035 63.200 0.043 0.000 0.812 167 S HN 0.598 nan 8.310 nan 0.000 0.482 168 S N -0.408 115.315 115.700 0.037 0.000 2.556 168 S HA 0.725 5.189 4.470 -0.009 0.000 0.271 168 S C -1.884 172.733 174.600 0.029 0.000 1.135 168 S CA -0.747 57.474 58.200 0.035 0.000 0.858 168 S CB 0.948 64.166 63.200 0.031 0.000 1.114 168 S HN 0.225 nan 8.310 nan 0.000 0.468 169 L N 2.397 123.637 121.223 0.029 0.000 2.436 169 L HA 0.823 5.157 4.340 -0.009 0.000 0.268 169 L C -0.676 176.205 176.870 0.018 0.000 0.974 169 L CA -0.752 54.098 54.840 0.017 0.000 0.826 169 L CB 2.074 44.136 42.059 0.006 0.000 1.291 169 L HN 0.774 nan 8.230 nan 0.000 0.406 170 A N 3.640 126.466 122.820 0.010 0.000 2.340 170 A HA 0.797 5.111 4.320 -0.009 0.000 0.297 170 A C -0.732 176.852 177.584 0.000 0.000 1.195 170 A CA -0.513 51.529 52.037 0.010 0.000 0.769 170 A CB 1.282 20.288 19.000 0.011 0.000 1.163 170 A HN 0.497 nan 8.150 nan 0.000 0.472 171 V N -0.173 119.739 119.914 -0.003 0.000 3.141 171 V HA 0.872 4.986 4.120 -0.009 0.000 0.312 171 V C 0.079 176.166 176.094 -0.011 0.000 1.157 171 V CA -0.750 61.542 62.300 -0.013 0.000 1.041 171 V CB 1.506 33.313 31.823 -0.026 0.000 1.071 171 V HN 0.669 nan 8.190 nan 0.000 0.441 172 S N 0.791 116.481 115.700 -0.016 0.000 2.672 172 S HA 0.791 5.256 4.470 -0.009 0.000 0.276 172 S C 0.409 174.997 174.600 -0.020 0.000 1.207 172 S CA 0.005 58.196 58.200 -0.014 0.000 1.002 172 S CB 1.403 64.594 63.200 -0.014 0.000 0.998 172 S HN 1.564 nan 8.310 nan 0.000 0.542 173 A N 0.424 123.234 122.820 -0.016 0.000 2.483 173 A HA 0.507 4.821 4.320 -0.009 0.000 0.238 173 A C 1.512 179.078 177.584 -0.030 0.000 1.070 173 A CA 0.311 52.335 52.037 -0.021 0.000 0.770 173 A CB -1.098 17.894 19.000 -0.014 0.000 1.008 173 A HN 1.818 nan 8.150 nan 0.000 0.497 174 G N 0.720 109.495 108.800 -0.041 0.000 2.234 174 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.260 174 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.260 174 G C 0.211 175.077 174.900 -0.056 0.000 0.987 174 G CA 0.670 45.742 45.100 -0.048 0.000 0.625 174 G HN 0.892 nan 8.290 nan 0.000 0.532 175 E N 0.218 120.384 120.200 -0.055 0.000 2.405 175 E HA 0.513 4.857 4.350 -0.009 0.000 0.253 175 E C 0.226 176.776 176.600 -0.084 0.000 1.257 175 E CA -0.281 56.083 56.400 -0.060 0.000 0.960 175 E CB 0.740 30.411 29.700 -0.049 0.000 1.077 175 E HN 0.335 nan 8.360 nan 0.000 0.512 176 K N 0.521 120.870 120.400 -0.085 0.000 2.318 176 K HA 0.450 4.764 4.320 -0.009 0.000 0.249 176 K C -1.210 175.325 176.600 -0.107 0.000 0.942 176 K CA -0.655 55.567 56.287 -0.110 0.000 0.808 176 K CB 1.653 34.092 32.500 -0.101 0.000 1.189 176 K HN 0.365 nan 8.250 nan 0.000 0.428 177 V N -0.745 119.085 119.914 -0.139 0.000 2.962 177 V HA 0.734 4.849 4.120 -0.009 0.000 0.313 177 V C -0.920 175.084 176.094 -0.151 0.000 1.099 177 V CA -0.575 61.647 62.300 -0.130 0.000 0.971 177 V CB 1.522 33.263 31.823 -0.137 0.000 1.028 177 V HN 0.938 nan 8.190 nan 0.000 0.430 178 T N 2.171 116.654 114.554 -0.118 0.000 2.881 178 T HA 0.780 5.124 4.350 -0.009 0.000 0.290 178 T C -0.612 174.036 174.700 -0.087 0.000 1.000 178 T CA -0.666 61.362 62.100 -0.119 0.000 0.978 178 T CB 1.572 70.392 68.868 -0.080 0.000 0.997 178 T HN 1.429 nan 8.240 nan 0.000 0.443 179 M N 1.213 120.749 119.600 -0.106 0.000 2.530 179 M HA 0.787 5.262 4.480 -0.009 0.000 0.307 179 M C -0.639 175.723 176.300 0.103 0.000 1.161 179 M CA -0.887 54.408 55.300 -0.007 0.000 0.903 179 M CB 2.335 34.930 32.600 -0.008 0.000 1.711 179 M HN 0.557 nan 8.290 nan 0.000 0.451 180 S N 0.787 116.604 115.700 0.195 0.000 2.578 180 S HA 0.766 5.230 4.470 -0.009 0.000 0.301 180 S C -1.366 173.457 174.600 0.371 0.000 1.091 180 S CA -0.519 57.843 58.200 0.271 0.000 1.032 180 S CB 1.716 65.011 63.200 0.159 0.000 1.064 180 S HN 0.928 nan 8.310 nan 0.000 0.508 181 c N 4.603 123.437 118.600 0.391 0.000 2.505 181 c HA 0.665 5.230 4.570 -0.009 0.000 0.342 181 c C -1.299 172.953 174.090 0.270 0.000 1.121 181 c CA -0.625 55.869 56.329 0.276 0.000 1.306 181 c CB -0.250 42.323 42.510 0.104 0.000 1.897 181 c HN 0.980 nan 8.230 nan 0.000 0.446 182 K N 3.658 124.170 120.400 0.187 0.000 2.292 182 K HA 0.573 4.888 4.320 -0.009 0.000 0.257 182 K C -0.389 176.299 176.600 0.148 0.000 0.940 182 K CA -0.037 56.354 56.287 0.173 0.000 0.811 182 K CB 1.992 34.560 32.500 0.113 0.000 1.120 182 K HN 0.636 nan 8.250 nan 0.000 0.428 183 S N 0.650 116.456 115.700 0.176 0.000 2.578 183 S HA 0.103 4.567 4.470 -0.009 0.000 0.283 183 S C 1.087 175.747 174.600 0.101 0.000 1.195 183 S CA -0.634 57.643 58.200 0.129 0.000 1.050 183 S CB 0.956 64.246 63.200 0.150 0.000 1.012 183 S HN 0.669 nan 8.310 nan 0.000 0.511 184 S N 2.995 118.750 115.700 0.092 0.000 2.522 184 S HA 0.160 4.624 4.470 -0.009 0.000 0.227 184 S C 0.275 174.925 174.600 0.083 0.000 0.986 184 S CA 0.102 58.352 58.200 0.084 0.000 0.929 184 S CB -0.167 63.086 63.200 0.088 0.000 0.769 184 S HN 0.716 nan 8.310 nan 0.000 0.529 185 Q N 0.795 120.643 119.800 0.081 0.000 2.379 185 Q HA 0.438 4.772 4.340 -0.009 0.000 0.278 185 Q C -1.071 174.919 176.000 -0.016 0.000 1.068 185 Q CA -0.429 55.408 55.803 0.056 0.000 0.816 185 Q CB 1.906 30.715 28.738 0.118 0.000 1.387 185 Q HN 0.227 nan 8.270 nan 0.000 0.413 186 S N 0.947 116.621 115.700 -0.044 0.000 2.558 186 S HA 0.138 4.603 4.470 -0.009 0.000 0.288 186 S C 0.716 175.131 174.600 -0.307 0.000 1.318 186 S CA -0.048 58.112 58.200 -0.066 0.000 1.056 186 S CB 0.106 63.296 63.200 -0.015 0.000 0.853 186 S HN 0.521 nan 8.310 nan 0.000 0.505 187 L N 4.335 125.463 121.223 -0.158 0.000 2.769 187 L HA 0.381 4.715 4.340 -0.009 0.000 0.240 187 L C 0.104 176.933 176.870 -0.068 0.000 1.163 187 L CA -0.318 54.318 54.840 -0.339 0.000 0.962 187 L CB -0.119 41.886 42.059 -0.089 0.000 1.258 187 L HN 0.568 nan 8.230 nan 0.000 0.513 188 F N 1.901 121.786 119.950 -0.107 0.000 2.396 188 F HA 0.340 4.874 4.527 0.013 0.000 0.343 188 F C 0.368 176.230 175.800 0.103 0.000 1.104 188 F CA -0.603 57.411 58.000 0.023 0.000 1.161 188 F CB 0.701 39.709 39.000 0.014 0.000 1.146 188 F HN -0.084 nan 8.300 nan 0.000 0.522 189 N N 3.190 121.426 118.700 -0.774 0.000 2.443 189 N HA 0.084 4.819 4.740 -0.009 0.000 0.269 189 N C 0.302 175.240 175.510 -0.954 0.000 0.985 189 N CA 0.154 52.926 53.050 -0.462 0.000 0.921 189 N CB 1.744 40.247 38.487 0.027 0.000 1.195 189 N HN 0.746 nan 8.380 nan 0.000 0.492 190 S N 3.951 119.339 115.700 -0.521 0.000 2.428 190 S HA -0.046 4.418 4.470 -0.009 0.000 0.230 190 S C 1.511 176.032 174.600 -0.131 0.000 1.014 190 S CA 0.517 58.582 58.200 -0.225 0.000 0.957 190 S CB 0.037 63.277 63.200 0.067 0.000 0.784 190 S HN 0.623 nan 8.310 nan 0.000 0.499 191 R N 1.124 121.549 120.500 -0.126 0.000 2.090 191 R HA -0.009 4.325 4.340 -0.009 0.000 0.228 191 R C 2.586 178.833 176.300 -0.088 0.000 1.110 191 R CA 1.761 57.817 56.100 -0.074 0.000 0.973 191 R CB -0.663 29.604 30.300 -0.055 0.000 0.869 191 R HN 0.759 nan 8.270 nan 0.000 0.440 192 T N -2.903 111.571 114.554 -0.133 0.000 3.014 192 T HA 0.149 4.494 4.350 -0.009 0.000 0.250 192 T C 0.613 175.187 174.700 -0.210 0.000 1.060 192 T CA -0.404 61.609 62.100 -0.144 0.000 1.040 192 T CB 0.421 69.228 68.868 -0.102 0.000 0.971 192 T HN 0.040 nan 8.240 nan 0.000 0.497 193 R N 0.867 121.196 120.500 -0.285 0.000 3.532 193 R HA -0.069 4.266 4.340 -0.009 0.000 0.284 193 R C -1.073 175.144 176.300 -0.140 0.000 1.140 193 R CA 0.527 56.529 56.100 -0.164 0.000 0.768 193 R CB -1.971 28.355 30.300 0.044 0.000 1.252 193 R HN 0.453 nan 8.270 nan 0.000 0.454 194 K N 0.979 121.125 120.400 -0.423 0.000 2.378 194 K HA 0.372 4.686 4.320 -0.009 0.000 0.252 194 K C 0.109 176.437 176.600 -0.455 0.000 0.931 194 K CA -0.841 55.127 56.287 -0.531 0.000 0.794 194 K CB 1.522 33.338 32.500 -1.141 0.000 1.181 194 K HN -0.029 nan 8.250 nan 0.000 0.425 195 N N 2.319 120.926 118.700 -0.155 0.000 2.414 195 N HA 0.139 4.873 4.740 -0.009 0.000 0.256 195 N C -0.713 174.676 175.510 -0.202 0.000 1.029 195 N CA -0.144 52.926 53.050 0.033 0.000 0.948 195 N CB 0.492 39.164 38.487 0.308 0.000 1.102 195 N HN 0.349 nan 8.380 nan 0.000 0.496 196 Y N 2.673 122.998 120.300 0.042 0.000 2.667 196 Y HA 0.204 4.737 4.550 -0.029 0.000 0.340 196 Y C 0.298 176.113 175.900 -0.142 0.000 1.303 196 Y CA -0.192 57.928 58.100 0.033 0.000 1.769 196 Y CB 0.201 38.696 38.460 0.059 0.000 1.804 196 Y HN 0.245 nan 8.280 nan 0.000 0.451 197 L N 2.086 123.207 121.223 -0.170 0.000 2.409 197 L HA 0.860 5.194 4.340 -0.009 0.000 0.272 197 L C -1.031 175.672 176.870 -0.278 0.000 0.980 197 L CA -0.500 54.088 54.840 -0.419 0.000 0.826 197 L CB 1.420 42.877 42.059 -1.002 0.000 1.268 197 L HN 0.361 nan 8.230 nan 0.000 0.407 198 A N 4.278 126.925 122.820 -0.289 0.000 2.384 198 A HA 0.827 5.142 4.320 -0.009 0.000 0.312 198 A C -2.094 175.352 177.584 -0.229 0.000 1.113 198 A CA -0.526 51.416 52.037 -0.158 0.000 0.779 198 A CB 1.151 20.103 19.000 -0.080 0.000 1.307 198 A HN 0.740 nan 8.150 nan 0.000 0.436 199 W N -0.097 121.205 121.300 0.003 0.000 2.656 199 W HA 0.654 5.309 4.660 -0.009 0.000 0.327 199 W C -1.245 175.304 176.519 0.049 0.000 1.041 199 W CA 0.097 57.517 57.345 0.125 0.000 1.229 199 W CB 1.568 31.094 29.460 0.111 0.000 1.397 199 W HN 0.601 nan 8.180 nan 0.000 0.479 200 Y N 1.296 121.857 120.300 0.435 0.000 2.485 200 Y HA 0.363 4.906 4.550 -0.011 0.000 0.345 200 Y C -0.046 176.003 175.900 0.249 0.000 0.998 200 Y CA -1.325 56.961 58.100 0.309 0.000 1.059 200 Y CB 2.173 40.829 38.460 0.327 0.000 1.234 200 Y HN 0.292 nan 8.280 nan 0.000 0.461 201 Q N 2.606 122.528 119.800 0.203 0.000 2.322 201 Q HA 0.385 4.719 4.340 -0.009 0.000 0.265 201 Q C -1.524 174.460 176.000 -0.026 0.000 0.985 201 Q CA -0.914 54.816 55.803 -0.122 0.000 0.849 201 Q CB 1.530 30.161 28.738 -0.178 0.000 1.274 201 Q HN 0.774 nan 8.270 nan 0.000 0.449 202 Q N 3.712 123.465 119.800 -0.078 0.000 2.363 202 Q HA 0.327 4.661 4.340 -0.009 0.000 0.265 202 Q C -1.393 174.584 176.000 -0.039 0.000 1.032 202 Q CA -0.432 55.381 55.803 0.016 0.000 0.746 202 Q CB 1.211 30.044 28.738 0.158 0.000 1.237 202 Q HN 0.463 nan 8.270 nan 0.000 0.475 203 K N 3.684 124.067 120.400 -0.029 0.000 2.154 203 K HA 0.342 4.656 4.320 -0.009 0.000 0.264 203 K C -2.350 174.249 176.600 -0.000 0.000 1.008 203 K CA -1.945 54.332 56.287 -0.017 0.000 0.937 203 K CB 0.631 33.128 32.500 -0.005 0.000 1.002 203 K HN 0.438 nan 8.250 nan 0.000 0.469 204 P HA -0.157 nan 4.420 nan 0.000 0.248 204 P C 0.192 177.496 177.300 0.006 0.000 1.127 204 P CA 1.287 64.393 63.100 0.009 0.000 0.801 204 P CB -0.136 31.571 31.700 0.012 0.000 0.732 205 G N 2.147 110.949 108.800 0.003 0.000 2.225 205 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.267 205 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.267 205 G C 0.005 174.901 174.900 -0.006 0.000 1.024 205 G CA -0.090 45.009 45.100 -0.002 0.000 0.784 205 G HN 0.555 nan 8.290 nan 0.000 0.507 206 Q N -0.709 119.087 119.800 -0.006 0.000 2.572 206 Q HA 0.702 5.036 4.340 -0.009 0.000 0.284 206 Q C 0.511 176.501 176.000 -0.016 0.000 1.091 206 Q CA -0.316 55.482 55.803 -0.007 0.000 0.840 206 Q CB 1.535 30.274 28.738 0.000 0.000 1.433 206 Q HN 0.576 nan 8.270 nan 0.000 0.471 207 S N -0.029 115.663 115.700 -0.013 0.000 2.632 207 S HA 0.497 4.961 4.470 -0.009 0.000 0.267 207 S C -2.423 172.179 174.600 0.003 0.000 1.276 207 S CA -1.136 57.050 58.200 -0.022 0.000 0.998 207 S CB 0.335 63.528 63.200 -0.012 0.000 0.953 207 S HN 0.241 nan 8.310 nan 0.000 0.547 208 P HA 0.233 nan 4.420 nan 0.000 0.269 208 P C -0.932 176.486 177.300 0.196 0.000 1.215 208 P CA -0.346 62.813 63.100 0.099 0.000 0.780 208 P CB 0.336 32.048 31.700 0.021 0.000 0.898 209 K N 2.973 123.509 120.400 0.227 0.000 2.450 209 K HA 0.310 4.625 4.320 -0.009 0.000 0.257 209 K C -0.907 175.733 176.600 0.067 0.000 0.953 209 K CA -0.966 55.398 56.287 0.128 0.000 0.844 209 K CB 0.688 33.207 32.500 0.031 0.000 1.103 209 K HN 0.301 nan 8.250 nan 0.000 0.429 210 L N 5.920 127.096 121.223 -0.080 0.000 2.534 210 L HA 0.061 4.395 4.340 -0.009 0.000 0.271 210 L C 0.164 176.880 176.870 -0.257 0.000 1.178 210 L CA 0.619 55.168 54.840 -0.485 0.000 0.907 210 L CB 0.327 42.150 42.059 -0.393 0.000 1.164 210 L HN 0.885 nan 8.230 nan 0.000 0.482 211 L N 5.164 126.243 121.223 -0.241 0.000 2.349 211 L HA 0.342 4.676 4.340 -0.009 0.000 0.200 211 L C 0.251 177.069 176.870 -0.086 0.000 1.064 211 L CA 0.249 54.997 54.840 -0.154 0.000 0.821 211 L CB 0.247 42.218 42.059 -0.147 0.000 1.027 211 L HN 0.510 nan 8.230 nan 0.000 0.476 212 I N -1.064 119.495 120.570 -0.018 0.000 2.722 212 I HA 0.246 4.410 4.170 -0.009 0.000 0.295 212 I C -1.355 174.783 176.117 0.036 0.000 1.161 212 I CA -0.859 60.442 61.300 0.003 0.000 1.032 212 I CB 2.401 40.464 38.000 0.105 0.000 1.244 212 I HN -0.060 nan 8.210 nan 0.000 0.421 213 Y N 1.940 122.167 120.300 -0.121 0.000 2.633 213 Y HA 0.590 5.132 4.550 -0.013 0.000 0.339 213 Y C -0.814 175.057 175.900 -0.048 0.000 1.045 213 Y CA -1.712 56.266 58.100 -0.203 0.000 1.098 213 Y CB 0.595 38.778 38.460 -0.462 0.000 1.296 213 Y HN 0.581 nan 8.280 nan 0.000 0.494 214 W N 1.110 122.445 121.300 0.057 0.000 5.538 214 W HA -0.247 4.414 4.660 0.003 0.000 0.377 214 W C 1.140 177.622 176.519 -0.062 0.000 1.406 214 W CA 2.255 59.552 57.345 -0.080 0.000 0.940 214 W CB -2.059 27.369 29.460 -0.054 0.000 2.536 214 W HN 1.584 nan 8.180 nan 0.000 1.504 215 A N -2.365 120.549 122.820 0.158 0.000 3.275 215 A HA -0.400 3.914 4.320 -0.009 0.000 0.241 215 A C 1.669 179.393 177.584 0.233 0.000 0.607 215 A CA 3.869 56.033 52.037 0.212 0.000 1.181 215 A CB -1.947 17.242 19.000 0.315 0.000 1.304 215 A HN 1.552 nan 8.150 nan 0.000 0.682 216 S N -2.602 113.176 115.700 0.130 0.000 2.817 216 S HA 0.427 4.891 4.470 -0.009 0.000 0.262 216 S C 0.192 174.763 174.600 -0.048 0.000 1.051 216 S CA 0.897 59.135 58.200 0.065 0.000 1.185 216 S CB 0.144 63.389 63.200 0.075 0.000 1.152 216 S HN 0.925 nan 8.310 nan 0.000 0.653 217 T N 3.473 117.911 114.554 -0.193 0.000 2.744 217 T HA 0.418 4.763 4.350 -0.009 0.000 0.291 217 T C -0.083 174.305 174.700 -0.519 0.000 0.957 217 T CA -0.395 61.460 62.100 -0.409 0.000 1.002 217 T CB 0.883 69.333 68.868 -0.697 0.000 0.919 217 T HN 0.260 nan 8.240 nan 0.000 0.468 218 R N 2.378 122.716 120.500 -0.270 0.000 2.490 218 R HA 0.204 4.539 4.340 -0.009 0.000 0.280 218 R C 0.704 176.933 176.300 -0.117 0.000 1.077 218 R CA -0.592 55.413 56.100 -0.158 0.000 1.065 218 R CB 0.607 30.871 30.300 -0.059 0.000 1.003 218 R HN 0.552 nan 8.270 nan 0.000 0.470 219 E N 0.728 120.913 120.200 -0.025 0.000 2.376 219 E HA 0.067 4.412 4.350 -0.009 0.000 0.254 219 E C -0.266 176.346 176.600 0.019 0.000 1.213 219 E CA 0.039 56.478 56.400 0.065 0.000 0.945 219 E CB 0.805 30.519 29.700 0.024 0.000 1.057 219 E HN 0.462 nan 8.360 nan 0.000 0.479 220 S N -0.137 115.577 115.700 0.022 0.000 2.552 220 S HA 0.264 4.728 4.470 -0.009 0.000 0.289 220 S C 1.124 175.726 174.600 0.003 0.000 1.304 220 S CA 0.549 58.756 58.200 0.011 0.000 1.063 220 S CB 0.389 63.593 63.200 0.007 0.000 0.848 220 S HN 0.714 nan 8.310 nan 0.000 0.499 221 G N 1.672 110.477 108.800 0.008 0.000 2.220 221 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.269 221 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.269 221 G C 0.211 175.121 174.900 0.017 0.000 0.977 221 G CA 0.180 45.287 45.100 0.012 0.000 0.634 221 G HN 0.751 nan 8.290 nan 0.000 0.539 222 V N 3.908 123.825 119.914 0.006 0.000 2.521 222 V HA 0.339 4.453 4.120 -0.009 0.000 0.286 222 V C -0.711 175.433 176.094 0.083 0.000 1.034 222 V CA -0.821 61.484 62.300 0.009 0.000 1.045 222 V CB 0.894 32.685 31.823 -0.053 0.000 0.974 222 V HN 0.345 nan 8.190 nan 0.000 0.480 223 P HA 0.089 nan 4.420 nan 0.000 0.268 223 P C -0.072 177.340 177.300 0.187 0.000 1.205 223 P CA -0.249 62.955 63.100 0.173 0.000 0.771 223 P CB 0.663 32.485 31.700 0.203 0.000 0.858 224 D N 1.973 122.425 120.400 0.085 0.000 2.390 224 D HA -0.103 4.531 4.640 -0.009 0.000 0.235 224 D C 1.360 177.664 176.300 0.006 0.000 1.040 224 D CA 0.517 54.547 54.000 0.052 0.000 0.923 224 D CB -0.429 40.381 40.800 0.017 0.000 0.886 224 D HN 0.314 nan 8.370 nan 0.000 0.532 225 R N -0.858 119.624 120.500 -0.029 0.000 2.189 225 R HA 0.100 4.435 4.340 -0.009 0.000 0.218 225 R C -0.014 176.095 176.300 -0.319 0.000 1.074 225 R CA 0.355 56.334 56.100 -0.203 0.000 0.991 225 R CB -0.054 30.053 30.300 -0.320 0.000 0.883 225 R HN 0.166 nan 8.270 nan 0.000 0.457 226 F N 0.170 120.073 119.950 -0.078 0.000 2.411 226 F HA 0.226 4.748 4.527 -0.009 0.000 0.350 226 F C 0.151 175.881 175.800 -0.117 0.000 1.114 226 F CA 0.011 57.942 58.000 -0.114 0.000 1.135 226 F CB 1.748 40.700 39.000 -0.080 0.000 1.120 226 F HN -0.278 nan 8.300 nan 0.000 0.495 227 T N 2.426 116.974 114.554 -0.009 0.000 2.937 227 T HA 0.568 4.912 4.350 -0.009 0.000 0.297 227 T C 0.013 174.663 174.700 -0.083 0.000 0.991 227 T CA -0.895 61.182 62.100 -0.038 0.000 0.990 227 T CB 1.463 70.296 68.868 -0.057 0.000 0.991 227 T HN 0.789 nan 8.240 nan 0.000 0.440 228 G N 1.626 110.404 108.800 -0.036 0.000 2.389 228 G HA2 0.710 4.664 3.960 -0.009 0.000 0.328 228 G HA3 0.710 4.664 3.960 -0.009 0.000 0.328 228 G C -0.494 174.459 174.900 0.088 0.000 1.133 228 G CA -0.571 44.531 45.100 0.003 0.000 0.891 228 G HN 0.927 nan 8.290 nan 0.000 0.485 229 S N -0.547 115.251 115.700 0.164 0.000 2.643 229 S HA 0.933 5.397 4.470 -0.009 0.000 0.270 229 S C -0.101 174.625 174.600 0.209 0.000 1.166 229 S CA 0.111 58.399 58.200 0.147 0.000 0.815 229 S CB 1.532 64.763 63.200 0.051 0.000 1.139 229 S HN 2.626 nan 8.310 nan 0.000 0.472 230 G N -0.002 108.842 108.800 0.074 0.000 2.479 230 G HA2 0.454 4.408 3.960 -0.009 0.000 0.686 230 G HA3 0.454 4.408 3.960 -0.009 0.000 0.686 230 G C -0.558 174.225 174.900 -0.195 0.000 1.295 230 G CA 0.065 45.084 45.100 -0.134 0.000 0.922 230 G HN 2.416 nan 8.290 nan 0.000 0.582 231 S N -1.174 114.203 115.700 -0.539 0.000 2.567 231 S HA 0.954 5.418 4.470 -0.009 0.000 0.270 231 S C 1.059 175.403 174.600 -0.428 0.000 1.152 231 S CA 0.690 58.708 58.200 -0.304 0.000 0.835 231 S CB 1.360 64.454 63.200 -0.177 0.000 1.115 231 S HN 3.080 nan 8.310 nan 0.000 0.459 232 G N 1.744 110.509 108.800 -0.058 0.000 3.274 232 G HA2 -0.367 3.587 3.960 -0.009 0.000 0.313 232 G HA3 -0.367 3.587 3.960 -0.009 0.000 0.313 232 G C 0.925 175.860 174.900 0.058 0.000 1.295 232 G CA 1.618 46.712 45.100 -0.010 0.000 1.004 232 G HN 2.214 nan 8.290 nan 0.000 0.614 233 T N -2.263 112.229 114.554 -0.103 0.000 2.959 233 T HA 0.468 4.813 4.350 -0.009 0.000 0.254 233 T C 0.159 174.828 174.700 -0.053 0.000 1.003 233 T CA 1.126 63.248 62.100 0.036 0.000 0.950 233 T CB 0.760 69.642 68.868 0.022 0.000 1.090 233 T HN 0.436 nan 8.240 nan 0.000 0.503 234 D N 0.878 121.032 120.400 -0.410 0.000 2.425 234 D HA 0.620 5.254 4.640 -0.009 0.000 0.240 234 D C -1.314 174.625 176.300 -0.602 0.000 1.080 234 D CA -0.343 53.476 54.000 -0.302 0.000 0.836 234 D CB 1.043 41.745 40.800 -0.163 0.000 1.125 234 D HN 0.201 nan 8.370 nan 0.000 0.525 235 F N 0.513 120.540 119.950 0.129 0.000 2.579 235 F HA 0.688 5.209 4.527 -0.011 0.000 0.324 235 F C 0.486 176.474 175.800 0.313 0.000 1.058 235 F CA -0.696 57.436 58.000 0.220 0.000 0.944 235 F CB 2.272 41.424 39.000 0.254 0.000 1.245 235 F HN -0.011 nan 8.300 nan 0.000 0.477 236 T N 2.380 117.215 114.554 0.468 0.000 2.933 236 T HA 0.572 4.916 4.350 -0.009 0.000 0.305 236 T C -1.894 172.784 174.700 -0.036 0.000 1.092 236 T CA -0.499 61.741 62.100 0.232 0.000 1.008 236 T CB 1.979 70.891 68.868 0.073 0.000 1.102 236 T HN 0.470 nan 8.240 nan 0.000 0.469 237 L N 2.515 123.464 121.223 -0.457 0.000 2.349 237 L HA 0.741 5.075 4.340 -0.009 0.000 0.278 237 L C -0.596 176.004 176.870 -0.450 0.000 0.996 237 L CA 0.133 54.490 54.840 -0.805 0.000 0.825 237 L CB 1.750 42.794 42.059 -1.693 0.000 1.243 237 L HN 0.630 nan 8.230 nan 0.000 0.412 238 T N 6.315 120.682 114.554 -0.312 0.000 2.823 238 T HA 0.653 4.998 4.350 -0.009 0.000 0.279 238 T C -0.377 174.151 174.700 -0.287 0.000 0.998 238 T CA -0.142 61.809 62.100 -0.249 0.000 0.994 238 T CB 1.011 69.777 68.868 -0.170 0.000 0.960 238 T HN 0.446 nan 8.240 nan 0.000 0.448 239 I N 2.497 122.870 120.570 -0.327 0.000 2.411 239 I HA 0.314 4.478 4.170 -0.009 0.000 0.284 239 I C 0.228 176.148 176.117 -0.330 0.000 1.012 239 I CA -0.604 60.426 61.300 -0.451 0.000 1.119 239 I CB 1.682 39.355 38.000 -0.545 0.000 1.261 239 I HN 0.484 nan 8.210 nan 0.000 0.448 240 S N 2.925 118.443 115.700 -0.303 0.000 2.610 240 S HA 0.225 4.689 4.470 -0.009 0.000 0.273 240 S C 0.571 175.050 174.600 -0.203 0.000 1.274 240 S CA -0.432 57.644 58.200 -0.207 0.000 1.023 240 S CB 1.270 64.373 63.200 -0.161 0.000 0.962 240 S HN 0.719 nan 8.310 nan 0.000 0.523 241 S N 0.694 116.309 115.700 -0.142 0.000 3.336 241 S HA -0.119 4.345 4.470 -0.009 0.000 0.362 241 S C 0.230 174.752 174.600 -0.131 0.000 0.941 241 S CA -0.135 57.996 58.200 -0.115 0.000 1.297 241 S CB -1.477 61.666 63.200 -0.094 0.000 0.915 241 S HN 0.558 nan 8.310 nan 0.000 0.527 242 V N 2.366 122.198 119.914 -0.137 0.000 2.720 242 V HA -0.039 4.075 4.120 -0.009 0.000 0.307 242 V C 0.936 176.987 176.094 -0.071 0.000 1.071 242 V CA 0.732 62.956 62.300 -0.127 0.000 1.199 242 V CB 0.570 32.331 31.823 -0.104 0.000 0.900 242 V HN 0.604 nan 8.190 nan 0.000 0.494 243 Q N 2.642 122.415 119.800 -0.046 0.000 2.351 243 Q HA 0.566 4.901 4.340 -0.009 0.000 0.273 243 Q C 1.098 177.113 176.000 0.025 0.000 1.077 243 Q CA -0.279 55.520 55.803 -0.007 0.000 0.843 243 Q CB 1.992 30.733 28.738 0.004 0.000 1.367 243 Q HN 0.741 nan 8.270 nan 0.000 0.449 244 A N 1.303 124.139 122.820 0.026 0.000 1.986 244 A HA -0.263 4.051 4.320 -0.009 0.000 0.220 244 A C 1.743 179.360 177.584 0.056 0.000 1.171 244 A CA 2.196 54.254 52.037 0.036 0.000 0.640 244 A CB -0.561 18.455 19.000 0.026 0.000 0.811 244 A HN 0.869 nan 8.150 nan 0.000 0.451 245 E N -0.399 119.839 120.200 0.064 0.000 2.268 245 E HA -0.193 4.152 4.350 -0.009 0.000 0.195 245 E C 0.335 177.013 176.600 0.129 0.000 0.995 245 E CA 1.131 57.581 56.400 0.083 0.000 0.836 245 E CB -0.427 29.321 29.700 0.081 0.000 0.763 245 E HN 0.505 nan 8.360 nan 0.000 0.491 246 D N 1.196 121.691 120.400 0.159 0.000 2.371 246 D HA -0.020 4.615 4.640 -0.009 0.000 0.221 246 D C 0.608 177.069 176.300 0.269 0.000 0.986 246 D CA 0.139 54.303 54.000 0.274 0.000 0.899 246 D CB -0.210 40.729 40.800 0.232 0.000 0.902 246 D HN 0.188 nan 8.370 nan 0.000 0.530 247 L N 0.832 122.150 121.223 0.157 0.000 2.660 247 L HA 0.255 4.590 4.340 -0.009 0.000 0.272 247 L C -0.039 176.890 176.870 0.097 0.000 1.194 247 L CA 0.245 55.160 54.840 0.125 0.000 0.945 247 L CB -0.366 41.738 42.059 0.075 0.000 1.212 247 L HN 0.062 nan 8.230 nan 0.000 0.490 248 A N 3.555 126.434 122.820 0.098 0.000 2.361 248 A HA 0.633 4.947 4.320 -0.009 0.000 0.297 248 A C -1.617 175.919 177.584 -0.080 0.000 1.036 248 A CA -0.336 51.669 52.037 -0.054 0.000 0.589 248 A CB 0.422 19.280 19.000 -0.236 0.000 1.418 248 A HN 0.433 nan 8.150 nan 0.000 0.539 249 V N 0.801 120.595 119.914 -0.201 0.000 2.417 249 V HA 0.536 4.651 4.120 -0.009 0.000 0.291 249 V C -1.377 174.479 176.094 -0.396 0.000 1.024 249 V CA -0.288 61.889 62.300 -0.205 0.000 0.861 249 V CB 0.942 32.649 31.823 -0.193 0.000 0.985 249 V HN 0.657 nan 8.190 nan 0.000 0.436 250 Y N 4.216 124.442 120.300 -0.122 0.000 2.328 250 Y HA 0.637 5.181 4.550 -0.010 0.000 0.337 250 Y C -0.393 175.513 175.900 0.010 0.000 1.008 250 Y CA -0.568 57.575 58.100 0.072 0.000 1.129 250 Y CB 1.210 39.780 38.460 0.184 0.000 1.185 250 Y HN 0.531 nan 8.280 nan 0.000 0.476 251 Y N 1.677 122.268 120.300 0.484 0.000 2.446 251 Y HA 0.545 5.089 4.550 -0.010 0.000 0.345 251 Y C 0.030 176.112 175.900 0.303 0.000 0.984 251 Y CA -1.459 56.873 58.100 0.387 0.000 1.058 251 Y CB 1.376 40.037 38.460 0.335 0.000 1.220 251 Y HN 0.711 nan 8.280 nan 0.000 0.455 252 c N 1.553 120.201 118.600 0.079 0.000 2.366 252 c HA 0.883 5.448 4.570 -0.009 0.000 0.345 252 c C -0.546 173.419 174.090 -0.208 0.000 1.209 252 c CA -1.195 54.839 56.329 -0.491 0.000 2.050 252 c CB 0.789 42.659 42.510 -1.066 0.000 2.359 252 c HN 0.960 nan 8.230 nan 0.000 0.527 253 K N 2.151 122.356 120.400 -0.324 0.000 2.535 253 K HA 0.479 4.793 4.320 -0.009 0.000 0.250 253 K C -0.904 175.470 176.600 -0.377 0.000 0.948 253 K CA -0.135 55.875 56.287 -0.462 0.000 0.796 253 K CB 1.545 33.569 32.500 -0.794 0.000 1.216 253 K HN 0.933 nan 8.250 nan 0.000 0.432 254 Q N 1.500 121.119 119.800 -0.302 0.000 2.235 254 Q HA 0.332 4.666 4.340 -0.009 0.000 0.250 254 Q C -0.516 175.360 176.000 -0.207 0.000 0.909 254 Q CA -0.350 55.338 55.803 -0.193 0.000 0.910 254 Q CB 1.774 30.469 28.738 -0.072 0.000 1.223 254 Q HN 0.496 nan 8.270 nan 0.000 0.432 255 S N 1.171 116.749 115.700 -0.203 0.000 2.809 255 S HA 0.116 4.581 4.470 -0.009 0.000 0.248 255 S C -0.041 174.519 174.600 -0.067 0.000 1.071 255 S CA -0.545 57.397 58.200 -0.430 0.000 1.059 255 S CB -0.342 62.359 63.200 -0.832 0.000 0.923 255 S HN 0.679 nan 8.310 nan 0.000 0.516 256 Y N 1.822 122.040 120.300 -0.137 0.000 2.365 256 Y HA 0.358 4.903 4.550 -0.009 0.000 0.293 256 Y C -0.320 175.386 175.900 -0.322 0.000 1.119 256 Y CA 0.297 58.209 58.100 -0.313 0.000 1.203 256 Y CB 0.147 38.399 38.460 -0.347 0.000 1.026 256 Y HN 0.367 nan 8.280 nan 0.000 0.549 257 Y N -1.168 119.180 120.300 0.079 0.000 2.567 257 Y HA 0.266 4.812 4.550 -0.007 0.000 0.333 257 Y C 1.506 177.495 175.900 0.149 0.000 1.106 257 Y CA -1.486 56.648 58.100 0.057 0.000 1.157 257 Y CB 0.469 38.991 38.460 0.104 0.000 1.277 257 Y HN -0.115 nan 8.280 nan 0.000 0.490 258 H N 0.254 119.412 119.070 0.146 0.000 2.255 258 H HA -0.215 4.337 4.556 -0.007 0.000 0.290 258 H C 0.826 176.074 175.328 -0.132 0.000 1.087 258 H CA 2.144 58.180 56.048 -0.021 0.000 1.213 258 H CB -0.179 29.553 29.762 -0.050 0.000 1.349 258 H HN 0.490 nan 8.280 nan 0.000 0.487 259 M N 1.738 121.397 119.600 0.099 0.000 2.156 259 M HA 0.113 4.587 4.480 -0.009 0.000 0.345 259 M C -0.936 175.439 176.300 0.126 0.000 1.398 259 M CA -0.449 54.847 55.300 -0.006 0.000 1.148 259 M CB 0.123 32.732 32.600 0.016 0.000 1.663 259 M HN 0.010 nan 8.290 nan 0.000 0.464 260 Y N 3.083 123.398 120.300 0.026 0.000 2.457 260 Y HA 0.268 4.809 4.550 -0.015 0.000 0.341 260 Y C 0.621 176.488 175.900 -0.055 0.000 1.240 260 Y CA -0.552 57.525 58.100 -0.039 0.000 1.437 260 Y CB 0.352 38.738 38.460 -0.123 0.000 1.328 260 Y HN 0.532 nan 8.280 nan 0.000 0.588 261 T N 3.555 118.143 114.554 0.057 0.000 2.861 261 T HA 0.541 4.886 4.350 -0.009 0.000 0.287 261 T C -1.009 173.607 174.700 -0.140 0.000 1.003 261 T CA -0.610 61.504 62.100 0.024 0.000 0.977 261 T CB 0.751 69.668 68.868 0.083 0.000 0.996 261 T HN 0.192 nan 8.240 nan 0.000 0.448 262 F N 0.995 120.947 119.950 0.002 0.000 2.432 262 F HA 0.664 5.188 4.527 -0.005 0.000 0.329 262 F C 1.187 177.010 175.800 0.038 0.000 1.076 262 F CA -0.331 57.656 58.000 -0.022 0.000 1.018 262 F CB 1.288 40.218 39.000 -0.117 0.000 1.201 262 F HN 0.702 nan 8.300 nan 0.000 0.489 263 G N -0.182 108.796 108.800 0.297 0.000 2.557 263 G HA2 0.345 4.299 3.960 -0.009 0.000 0.292 263 G HA3 0.345 4.299 3.960 -0.009 0.000 0.292 263 G C 0.488 175.593 174.900 0.343 0.000 1.237 263 G CA -0.151 45.092 45.100 0.238 0.000 0.978 263 G HN 0.692 nan 8.290 nan 0.000 0.498 264 S N -1.365 114.488 115.700 0.256 0.000 2.522 264 S HA 0.392 4.856 4.470 -0.009 0.000 0.227 264 S C 1.302 176.058 174.600 0.261 0.000 0.986 264 S CA 0.643 59.001 58.200 0.263 0.000 0.929 264 S CB -0.552 62.743 63.200 0.158 0.000 0.769 264 S HN 2.353 nan 8.310 nan 0.000 0.529 265 G N -0.321 108.568 108.800 0.149 0.000 2.699 265 G HA2 0.031 3.985 3.960 -0.009 0.000 0.686 265 G HA3 0.031 3.985 3.960 -0.009 0.000 0.686 265 G C -0.693 174.169 174.900 -0.064 0.000 1.301 265 G CA -0.528 44.441 45.100 -0.218 0.000 0.816 265 G HN 0.496 nan 8.290 nan 0.000 0.595 266 T N 1.077 115.603 114.554 -0.048 0.000 2.890 266 T HA 0.497 4.842 4.350 -0.009 0.000 0.295 266 T C 0.178 174.916 174.700 0.065 0.000 0.993 266 T CA -0.543 61.591 62.100 0.056 0.000 0.979 266 T CB 1.493 70.440 68.868 0.130 0.000 0.967 266 T HN 0.736 nan 8.240 nan 0.000 0.441 267 K N 3.389 123.814 120.400 0.042 0.000 2.297 267 K HA 0.478 4.792 4.320 -0.009 0.000 0.286 267 K C -0.833 175.826 176.600 0.099 0.000 1.053 267 K CA -0.689 55.633 56.287 0.058 0.000 0.940 267 K CB 0.443 32.962 32.500 0.033 0.000 1.019 267 K HN 0.334 nan 8.250 nan 0.000 0.475 268 L N 5.090 126.406 121.223 0.155 0.000 2.305 268 L HA 0.333 4.668 4.340 -0.009 0.000 0.284 268 L C -1.265 175.670 176.870 0.109 0.000 1.013 268 L CA 0.051 54.979 54.840 0.146 0.000 0.819 268 L CB 1.272 43.480 42.059 0.248 0.000 1.227 268 L HN 0.738 nan 8.230 nan 0.000 0.417 269 E N 5.756 125.995 120.200 0.066 0.000 2.238 269 E HA 0.554 4.898 4.350 -0.009 0.000 0.267 269 E C -1.217 175.404 176.600 0.036 0.000 0.887 269 E CA -0.987 55.444 56.400 0.051 0.000 0.769 269 E CB 2.338 32.060 29.700 0.037 0.000 1.187 269 E HN 0.303 nan 8.360 nan 0.000 0.416 270 I N 2.163 122.753 120.570 0.034 0.000 2.354 270 I HA 0.281 4.445 4.170 -0.009 0.000 0.292 270 I C 0.479 176.605 176.117 0.015 0.000 0.989 270 I CA -0.874 60.438 61.300 0.021 0.000 1.188 270 I CB 0.771 38.785 38.000 0.024 0.000 1.342 270 I HN 0.513 nan 8.210 nan 0.000 0.457 271 K N 0.000 120.405 120.400 0.008 0.000 2.780 271 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 271 K CA 0.000 56.291 56.287 0.007 0.000 0.838 271 K CB 0.000 32.502 32.500 0.003 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543