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_B 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 0.000 176.920 176.870 0.083 0.000 1.165 160 L CA 0.000 54.906 54.840 0.110 0.000 0.813 160 L CB 0.000 42.184 42.059 0.209 0.000 0.961 161 V N 5.578 125.538 119.914 0.076 0.000 2.448 161 V HA 0.616 4.738 4.120 0.004 0.000 0.295 161 V C -0.026 176.111 176.094 0.072 0.000 1.025 161 V CA -0.451 61.889 62.300 0.068 0.000 0.859 161 V CB 1.788 33.646 31.823 0.059 0.000 0.988 161 V HN 0.640 nan 8.190 nan 0.000 0.431 162 M N 4.278 123.921 119.600 0.071 0.000 2.364 162 M HA 0.621 5.103 4.480 0.004 0.000 0.334 162 M C -0.216 176.134 176.300 0.083 0.000 1.107 162 M CA -0.204 55.138 55.300 0.070 0.000 0.988 162 M CB 1.702 34.334 32.600 0.053 0.000 1.673 162 M HN 0.802 nan 8.290 nan 0.000 0.441 163 S N 3.020 118.774 115.700 0.089 0.000 2.540 163 S HA 0.747 5.219 4.470 0.004 0.000 0.275 163 S C -1.109 173.560 174.600 0.115 0.000 1.123 163 S CA -0.956 57.303 58.200 0.097 0.000 0.907 163 S CB 2.526 65.777 63.200 0.085 0.000 1.081 163 S HN 0.685 nan 8.310 nan 0.000 0.476 164 Q N 1.007 120.880 119.800 0.123 0.000 2.351 164 Q HA 0.828 5.170 4.340 0.004 0.000 0.273 164 Q C -1.035 175.042 176.000 0.128 0.000 1.077 164 Q CA -0.964 54.930 55.803 0.152 0.000 0.843 164 Q CB 2.287 31.131 28.738 0.177 0.000 1.367 164 Q HN 0.976 nan 8.270 nan 0.000 0.449 165 S N 0.014 115.797 115.700 0.140 0.000 2.533 165 S HA 0.648 5.120 4.470 0.004 0.000 0.271 165 S C -2.933 171.727 174.600 0.099 0.000 1.143 165 S CA -1.216 57.045 58.200 0.102 0.000 0.891 165 S CB 2.122 65.373 63.200 0.084 0.000 1.105 165 S HN 0.362 nan 8.310 nan 0.000 0.468 166 P HA 0.299 nan 4.420 nan 0.000 0.278 166 P C 0.923 178.259 177.300 0.060 0.000 1.266 166 P CA -0.505 62.629 63.100 0.057 0.000 0.807 166 P CB 1.076 32.800 31.700 0.041 0.000 1.094 167 S N -0.970 114.759 115.700 0.049 0.000 2.406 167 S HA 0.016 4.488 4.470 0.004 0.000 0.228 167 S C 0.969 175.590 174.600 0.035 0.000 1.020 167 S CA 0.548 58.774 58.200 0.043 0.000 0.965 167 S CB -0.432 62.791 63.200 0.038 0.000 0.798 167 S HN 0.568 nan 8.310 nan 0.000 0.488 168 S N -0.321 115.400 115.700 0.035 0.000 2.548 168 S HA 0.697 5.169 4.470 0.004 0.000 0.276 168 S C -1.447 173.172 174.600 0.032 0.000 1.129 168 S CA -0.861 57.359 58.200 0.033 0.000 0.931 168 S CB 1.243 64.459 63.200 0.027 0.000 1.068 168 S HN 0.415 nan 8.310 nan 0.000 0.480 169 L N 3.303 124.547 121.223 0.035 0.000 2.385 169 L HA 0.828 5.171 4.340 0.004 0.000 0.273 169 L C -0.501 176.385 176.870 0.026 0.000 0.990 169 L CA -0.708 54.148 54.840 0.026 0.000 0.821 169 L CB 1.947 44.019 42.059 0.022 0.000 1.279 169 L HN 0.823 nan 8.230 nan 0.000 0.412 170 A N 4.405 127.235 122.820 0.017 0.000 2.323 170 A HA 0.731 5.054 4.320 0.004 0.000 0.305 170 A C -0.786 176.802 177.584 0.008 0.000 1.275 170 A CA -0.484 51.563 52.037 0.016 0.000 0.804 170 A CB 1.192 20.200 19.000 0.014 0.000 1.152 170 A HN 0.492 nan 8.150 nan 0.000 0.487 171 V N -0.123 119.794 119.914 0.006 0.000 3.141 171 V HA 0.864 4.987 4.120 0.004 0.000 0.312 171 V C -0.018 176.074 176.094 -0.003 0.000 1.157 171 V CA -0.708 61.590 62.300 -0.003 0.000 1.041 171 V CB 1.623 33.438 31.823 -0.014 0.000 1.071 171 V HN 0.633 nan 8.190 nan 0.000 0.441 172 S N 1.244 116.939 115.700 -0.009 0.000 2.616 172 S HA 0.772 5.244 4.470 0.004 0.000 0.277 172 S C 0.434 175.026 174.600 -0.014 0.000 1.234 172 S CA 0.036 58.231 58.200 -0.008 0.000 1.028 172 S CB 1.384 64.579 63.200 -0.009 0.000 0.988 172 S HN 1.594 nan 8.310 nan 0.000 0.522 173 A N 0.945 123.758 122.820 -0.011 0.000 2.531 173 A HA 0.489 4.811 4.320 0.004 0.000 0.236 173 A C 1.529 179.098 177.584 -0.025 0.000 1.062 173 A CA 0.415 52.442 52.037 -0.016 0.000 0.760 173 A CB -1.042 17.953 19.000 -0.009 0.000 0.995 173 A HN 1.774 nan 8.150 nan 0.000 0.501 174 G N 1.033 109.811 108.800 -0.036 0.000 2.268 174 G HA2 -0.221 3.741 3.960 0.004 0.000 0.240 174 G HA3 -0.221 3.741 3.960 0.004 0.000 0.240 174 G C 0.200 175.069 174.900 -0.052 0.000 1.010 174 G CA 0.521 45.595 45.100 -0.043 0.000 0.618 174 G HN 0.905 nan 8.290 nan 0.000 0.516 175 E N 0.666 120.837 120.200 -0.048 0.000 2.409 175 E HA 0.438 4.790 4.350 0.004 0.000 0.257 175 E C 0.337 176.893 176.600 -0.074 0.000 1.150 175 E CA -0.040 56.329 56.400 -0.052 0.000 0.942 175 E CB 0.702 30.377 29.700 -0.042 0.000 0.979 175 E HN 0.351 nan 8.360 nan 0.000 0.447 176 K N 0.976 121.332 120.400 -0.073 0.000 2.110 176 K HA 0.417 4.739 4.320 0.004 0.000 0.263 176 K C -1.060 175.485 176.600 -0.092 0.000 0.975 176 K CA -0.635 55.596 56.287 -0.094 0.000 0.895 176 K CB 1.133 33.583 32.500 -0.083 0.000 1.060 176 K HN 0.341 nan 8.250 nan 0.000 0.448 177 V N -0.654 119.189 119.914 -0.119 0.000 2.971 177 V HA 0.693 4.815 4.120 0.004 0.000 0.309 177 V C -1.053 174.962 176.094 -0.133 0.000 1.130 177 V CA -0.683 61.550 62.300 -0.111 0.000 0.964 177 V CB 1.598 33.352 31.823 -0.116 0.000 1.029 177 V HN 0.923 nan 8.190 nan 0.000 0.427 178 T N 1.471 115.963 114.554 -0.104 0.000 2.893 178 T HA 0.840 5.193 4.350 0.004 0.000 0.293 178 T C -0.695 173.959 174.700 -0.075 0.000 1.027 178 T CA -0.639 61.396 62.100 -0.108 0.000 0.988 178 T CB 1.764 70.590 68.868 -0.071 0.000 1.043 178 T HN 0.843 nan 8.240 nan 0.000 0.461 179 M N 2.091 121.636 119.600 -0.092 0.000 2.530 179 M HA 0.623 5.106 4.480 0.004 0.000 0.307 179 M C -0.125 176.246 176.300 0.118 0.000 1.161 179 M CA -0.767 54.538 55.300 0.009 0.000 0.903 179 M CB 2.624 35.225 32.600 0.003 0.000 1.711 179 M HN 0.740 nan 8.290 nan 0.000 0.451 180 S N 0.835 116.664 115.700 0.215 0.000 2.578 180 S HA 0.759 5.231 4.470 0.004 0.000 0.301 180 S C -1.499 173.336 174.600 0.391 0.000 1.091 180 S CA -0.574 57.800 58.200 0.291 0.000 1.032 180 S CB 1.547 64.851 63.200 0.172 0.000 1.064 180 S HN 0.905 nan 8.310 nan 0.000 0.508 181 c N 4.905 123.757 118.600 0.419 0.000 2.551 181 c HA 0.708 5.281 4.570 0.004 0.000 0.332 181 c C -1.306 172.966 174.090 0.304 0.000 1.139 181 c CA -0.569 55.937 56.329 0.295 0.000 1.328 181 c CB 0.185 42.764 42.510 0.115 0.000 1.903 181 c HN 0.981 nan 8.230 nan 0.000 0.459 182 K N 3.453 123.978 120.400 0.208 0.000 2.371 182 K HA 0.618 4.941 4.320 0.004 0.000 0.251 182 K C -0.807 175.888 176.600 0.158 0.000 0.934 182 K CA -0.227 56.176 56.287 0.193 0.000 0.798 182 K CB 2.202 34.776 32.500 0.123 0.000 1.204 182 K HN 0.654 nan 8.250 nan 0.000 0.427 183 S N 0.182 115.986 115.700 0.174 0.000 2.549 183 S HA 0.147 4.619 4.470 0.004 0.000 0.297 183 S C 1.065 175.721 174.600 0.093 0.000 1.115 183 S CA -0.579 57.696 58.200 0.125 0.000 1.059 183 S CB 1.210 64.495 63.200 0.140 0.000 1.046 183 S HN 0.654 nan 8.310 nan 0.000 0.506 184 S N 2.502 118.250 115.700 0.081 0.000 2.474 184 S HA 0.042 4.514 4.470 0.004 0.000 0.235 184 S C 0.385 175.024 174.600 0.065 0.000 0.997 184 S CA 0.193 58.434 58.200 0.068 0.000 0.949 184 S CB -0.554 62.686 63.200 0.067 0.000 0.766 184 S HN 0.830 nan 8.310 nan 0.000 0.517 185 Q N 0.018 119.861 119.800 0.072 0.000 2.435 185 Q HA 0.529 4.872 4.340 0.004 0.000 0.282 185 Q C -1.060 174.949 176.000 0.016 0.000 1.020 185 Q CA -0.795 55.043 55.803 0.058 0.000 0.820 185 Q CB 1.260 30.059 28.738 0.101 0.000 1.436 185 Q HN 0.026 nan 8.270 nan 0.000 0.395 186 S N 0.770 116.462 115.700 -0.014 0.000 2.561 186 S HA 0.021 4.494 4.470 0.004 0.000 0.294 186 S C 0.461 174.902 174.600 -0.266 0.000 1.294 186 S CA 0.050 58.215 58.200 -0.058 0.000 1.055 186 S CB 0.049 63.233 63.200 -0.027 0.000 0.819 186 S HN 0.582 nan 8.310 nan 0.000 0.503 187 L N 4.222 125.331 121.223 -0.190 0.000 2.769 187 L HA 0.363 4.706 4.340 0.004 0.000 0.240 187 L C 0.063 176.728 176.870 -0.341 0.000 1.163 187 L CA -0.305 54.257 54.840 -0.464 0.000 0.962 187 L CB -0.037 41.964 42.059 -0.096 0.000 1.258 187 L HN 0.599 nan 8.230 nan 0.000 0.513 188 F N 2.012 121.773 119.950 -0.314 0.000 2.445 188 F HA 0.215 4.744 4.527 0.003 0.000 0.359 188 F C 0.741 176.519 175.800 -0.036 0.000 1.101 188 F CA -0.526 57.390 58.000 -0.140 0.000 1.177 188 F CB 0.479 39.427 39.000 -0.086 0.000 1.110 188 F HN -0.052 nan 8.300 nan 0.000 0.522 189 N N 3.989 122.352 118.700 -0.560 0.000 2.558 189 N HA -0.014 4.729 4.740 0.004 0.000 0.233 189 N C 0.800 175.932 175.510 -0.629 0.000 1.038 189 N CA 0.353 53.274 53.050 -0.215 0.000 0.934 189 N CB 0.985 39.551 38.487 0.132 0.000 1.175 189 N HN 0.771 nan 8.380 nan 0.000 0.512 190 S N 3.075 118.569 115.700 -0.344 0.000 2.528 190 S HA -0.096 4.377 4.470 0.004 0.000 0.244 190 S C 1.539 176.083 174.600 -0.094 0.000 0.982 190 S CA 0.673 58.794 58.200 -0.133 0.000 0.953 190 S CB 0.050 63.328 63.200 0.130 0.000 0.754 190 S HN 0.574 nan 8.310 nan 0.000 0.529 191 R N 0.585 121.023 120.500 -0.104 0.000 2.128 191 R HA 0.048 4.390 4.340 0.004 0.000 0.211 191 R C 2.340 178.591 176.300 -0.082 0.000 1.067 191 R CA 1.505 57.573 56.100 -0.054 0.000 1.010 191 R CB -0.244 30.045 30.300 -0.018 0.000 0.922 191 R HN 0.728 nan 8.270 nan 0.000 0.457 192 T N -2.089 112.384 114.554 -0.135 0.000 3.014 192 T HA 0.125 4.478 4.350 0.004 0.000 0.250 192 T C 0.398 174.935 174.700 -0.272 0.000 1.060 192 T CA -0.348 61.660 62.100 -0.154 0.000 1.040 192 T CB 0.423 69.239 68.868 -0.087 0.000 0.971 192 T HN 0.044 nan 8.240 nan 0.000 0.497 193 R N 0.730 120.994 120.500 -0.394 0.000 3.532 193 R HA -0.075 4.267 4.340 0.004 0.000 0.284 193 R C -0.877 175.182 176.300 -0.403 0.000 1.140 193 R CA 0.548 56.421 56.100 -0.378 0.000 0.768 193 R CB -2.426 27.826 30.300 -0.081 0.000 1.252 193 R HN 0.447 nan 8.270 nan 0.000 0.454 194 K N 0.901 120.897 120.400 -0.673 0.000 2.375 194 K HA 0.400 4.723 4.320 0.004 0.000 0.249 194 K C 0.013 176.239 176.600 -0.623 0.000 0.942 194 K CA -0.935 54.954 56.287 -0.663 0.000 0.806 194 K CB 1.627 33.478 32.500 -1.081 0.000 1.227 194 K HN -0.056 nan 8.250 nan 0.000 0.430 195 N N 2.087 120.644 118.700 -0.238 0.000 2.439 195 N HA 0.156 4.898 4.740 0.004 0.000 0.249 195 N C -0.782 174.687 175.510 -0.068 0.000 1.003 195 N CA -0.217 52.831 53.050 -0.004 0.000 0.942 195 N CB 0.477 39.170 38.487 0.344 0.000 1.115 195 N HN 0.330 nan 8.380 nan 0.000 0.505 196 Y N 2.558 122.947 120.300 0.148 0.000 2.623 196 Y HA 0.197 4.749 4.550 0.003 0.000 0.341 196 Y C 0.296 176.186 175.900 -0.017 0.000 1.292 196 Y CA -0.186 58.012 58.100 0.163 0.000 1.840 196 Y CB 0.044 38.610 38.460 0.176 0.000 1.865 196 Y HN 0.267 nan 8.280 nan 0.000 0.440 197 L N 1.724 122.948 121.223 0.002 0.000 2.438 197 L HA 0.879 5.221 4.340 0.004 0.000 0.270 197 L C -1.065 175.719 176.870 -0.144 0.000 0.972 197 L CA -0.530 54.135 54.840 -0.292 0.000 0.831 197 L CB 1.453 42.942 42.059 -0.950 0.000 1.273 197 L HN 0.307 nan 8.230 nan 0.000 0.405 198 A N 4.220 126.956 122.820 -0.141 0.000 2.386 198 A HA 0.847 5.170 4.320 0.004 0.000 0.308 198 A C -2.134 175.387 177.584 -0.104 0.000 1.128 198 A CA -0.527 51.502 52.037 -0.013 0.000 0.789 198 A CB 1.168 20.226 19.000 0.098 0.000 1.325 198 A HN 0.732 nan 8.150 nan 0.000 0.437 199 W N -0.109 121.234 121.300 0.071 0.000 2.656 199 W HA 0.664 5.326 4.660 0.004 0.000 0.327 199 W C -1.241 175.310 176.519 0.054 0.000 1.041 199 W CA 0.095 57.541 57.345 0.168 0.000 1.229 199 W CB 1.464 31.006 29.460 0.136 0.000 1.397 199 W HN 0.593 nan 8.180 nan 0.000 0.479 200 Y N 1.134 121.687 120.300 0.421 0.000 2.524 200 Y HA 0.406 4.959 4.550 0.004 0.000 0.344 200 Y C 0.019 176.077 175.900 0.263 0.000 1.012 200 Y CA -1.406 56.864 58.100 0.283 0.000 1.068 200 Y CB 2.066 40.676 38.460 0.251 0.000 1.249 200 Y HN 0.289 nan 8.280 nan 0.000 0.468 201 Q N 2.151 122.086 119.800 0.225 0.000 2.312 201 Q HA 0.400 4.742 4.340 0.004 0.000 0.263 201 Q C -1.531 174.462 176.000 -0.012 0.000 0.995 201 Q CA -0.826 54.944 55.803 -0.055 0.000 0.853 201 Q CB 1.747 30.421 28.738 -0.105 0.000 1.300 201 Q HN 0.790 nan 8.270 nan 0.000 0.448 202 Q N 3.565 123.305 119.800 -0.100 0.000 2.414 202 Q HA 0.307 4.649 4.340 0.004 0.000 0.256 202 Q C -1.409 174.558 176.000 -0.055 0.000 0.974 202 Q CA -0.386 55.411 55.803 -0.009 0.000 0.723 202 Q CB 1.321 30.128 28.738 0.116 0.000 1.281 202 Q HN 0.524 nan 8.270 nan 0.000 0.470 203 K N 2.842 123.217 120.400 -0.041 0.000 2.107 203 K HA 0.403 4.726 4.320 0.004 0.000 0.251 203 K C -2.438 174.156 176.600 -0.010 0.000 1.012 203 K CA -1.765 54.506 56.287 -0.028 0.000 0.920 203 K CB 0.370 32.865 32.500 -0.009 0.000 1.033 203 K HN 0.355 nan 8.250 nan 0.000 0.478 204 P HA -0.043 nan 4.420 nan 0.000 0.263 204 P C 0.358 177.657 177.300 -0.002 0.000 1.195 204 P CA 0.893 63.994 63.100 0.001 0.000 0.762 204 P CB 0.399 32.102 31.700 0.006 0.000 0.799 205 G N 1.788 110.585 108.800 -0.006 0.000 2.189 205 G HA2 -0.276 3.686 3.960 0.004 0.000 0.267 205 G HA3 -0.276 3.686 3.960 0.004 0.000 0.267 205 G C 0.181 175.073 174.900 -0.012 0.000 0.975 205 G CA -0.000 45.094 45.100 -0.009 0.000 0.644 205 G HN 0.569 nan 8.290 nan 0.000 0.537 206 Q N -0.516 119.276 119.800 -0.013 0.000 2.252 206 Q HA 0.698 5.040 4.340 0.004 0.000 0.256 206 Q C -0.235 175.751 176.000 -0.023 0.000 1.020 206 Q CA -0.561 55.234 55.803 -0.013 0.000 0.913 206 Q CB 1.592 30.326 28.738 -0.006 0.000 1.286 206 Q HN 0.207 nan 8.270 nan 0.000 0.480 207 S N 0.918 116.605 115.700 -0.021 0.000 2.651 207 S HA 0.469 4.942 4.470 0.004 0.000 0.291 207 S C -2.341 172.254 174.600 -0.008 0.000 1.141 207 S CA -1.131 57.049 58.200 -0.033 0.000 1.027 207 S CB 1.009 64.191 63.200 -0.031 0.000 1.043 207 S HN 0.343 nan 8.310 nan 0.000 0.530 208 P HA 0.083 nan 4.420 nan 0.000 0.267 208 P C -0.871 176.521 177.300 0.154 0.000 1.195 208 P CA 0.103 63.249 63.100 0.077 0.000 0.773 208 P CB 0.326 32.035 31.700 0.014 0.000 0.837 209 K N 2.542 123.062 120.400 0.200 0.000 2.578 209 K HA 0.341 4.664 4.320 0.004 0.000 0.250 209 K C -1.096 175.534 176.600 0.050 0.000 0.955 209 K CA -0.955 55.398 56.287 0.110 0.000 0.825 209 K CB 0.812 33.329 32.500 0.028 0.000 1.151 209 K HN 0.240 nan 8.250 nan 0.000 0.432 210 L N 5.751 126.918 121.223 -0.094 0.000 2.513 210 L HA 0.083 4.425 4.340 0.004 0.000 0.272 210 L C -0.032 176.691 176.870 -0.244 0.000 1.187 210 L CA 0.678 55.237 54.840 -0.469 0.000 0.895 210 L CB 0.363 42.169 42.059 -0.422 0.000 1.147 210 L HN 0.886 nan 8.230 nan 0.000 0.483 211 L N 5.253 126.341 121.223 -0.226 0.000 2.433 211 L HA 0.364 4.706 4.340 0.004 0.000 0.200 211 L C 0.163 177.009 176.870 -0.040 0.000 1.059 211 L CA 0.173 54.927 54.840 -0.143 0.000 0.835 211 L CB 0.154 42.105 42.059 -0.179 0.000 1.076 211 L HN 0.493 nan 8.230 nan 0.000 0.481 212 I N -1.063 119.526 120.570 0.032 0.000 2.722 212 I HA 0.279 4.451 4.170 0.004 0.000 0.295 212 I C -1.384 174.818 176.117 0.141 0.000 1.161 212 I CA -0.885 60.470 61.300 0.092 0.000 1.032 212 I CB 2.469 40.576 38.000 0.178 0.000 1.244 212 I HN -0.062 nan 8.210 nan 0.000 0.421 213 Y N 1.584 121.880 120.300 -0.006 0.000 2.634 213 Y HA 0.600 5.152 4.550 0.003 0.000 0.340 213 Y C -0.761 175.216 175.900 0.128 0.000 1.058 213 Y CA -1.699 56.372 58.100 -0.048 0.000 1.081 213 Y CB 0.612 38.909 38.460 -0.272 0.000 1.295 213 Y HN 0.603 nan 8.280 nan 0.000 0.487 214 W N 1.139 122.541 121.300 0.171 0.000 4.849 214 W HA -0.254 4.408 4.660 0.003 0.000 0.358 214 W C 1.164 177.692 176.519 0.014 0.000 1.331 214 W CA 2.575 59.941 57.345 0.036 0.000 0.844 214 W CB -1.935 27.519 29.460 -0.011 0.000 2.434 214 W HN 1.647 nan 8.180 nan 0.000 1.458 215 A N -2.347 120.627 122.820 0.257 0.000 2.070 215 A HA -0.400 3.922 4.320 0.004 0.000 0.231 215 A C 1.586 179.339 177.584 0.282 0.000 0.501 215 A CA 3.772 55.990 52.037 0.301 0.000 1.119 215 A CB -1.991 17.247 19.000 0.397 0.000 1.430 215 A HN 1.454 nan 8.150 nan 0.000 0.706 216 S N -2.243 113.561 115.700 0.174 0.000 2.847 216 S HA 0.454 4.927 4.470 0.004 0.000 0.254 216 S C 0.175 174.779 174.600 0.007 0.000 1.039 216 S CA 0.841 59.102 58.200 0.103 0.000 1.113 216 S CB 0.259 63.518 63.200 0.098 0.000 1.092 216 S HN 0.895 nan 8.310 nan 0.000 0.620 217 T N 3.929 118.415 114.554 -0.113 0.000 2.728 217 T HA 0.368 4.720 4.350 0.004 0.000 0.296 217 T C 0.089 174.592 174.700 -0.329 0.000 0.940 217 T CA -0.401 61.539 62.100 -0.266 0.000 1.013 217 T CB 0.563 69.140 68.868 -0.485 0.000 0.912 217 T HN 0.283 nan 8.240 nan 0.000 0.484 218 R N 2.288 122.716 120.500 -0.121 0.000 2.543 218 R HA 0.181 4.523 4.340 0.004 0.000 0.277 218 R C 0.402 176.707 176.300 0.007 0.000 1.074 218 R CA -0.558 55.519 56.100 -0.037 0.000 1.076 218 R CB 0.576 30.888 30.300 0.019 0.000 0.993 218 R HN 0.529 nan 8.270 nan 0.000 0.459 219 E N 1.499 121.737 120.200 0.063 0.000 2.354 219 E HA -0.007 4.345 4.350 0.004 0.000 0.269 219 E C -0.668 175.972 176.600 0.067 0.000 1.036 219 E CA -0.171 56.300 56.400 0.118 0.000 0.876 219 E CB 0.758 30.493 29.700 0.059 0.000 1.009 219 E HN 0.515 nan 8.360 nan 0.000 0.416 220 S N 3.098 118.839 115.700 0.069 0.000 2.629 220 S HA 0.334 4.806 4.470 0.004 0.000 0.302 220 S C 1.014 175.634 174.600 0.034 0.000 1.244 220 S CA 0.014 58.242 58.200 0.048 0.000 1.098 220 S CB 0.072 63.296 63.200 0.040 0.000 0.858 220 S HN 1.224 nan 8.310 nan 0.000 0.502 221 G N 1.491 110.313 108.800 0.038 0.000 2.131 221 G HA2 -0.167 3.795 3.960 0.004 0.000 0.201 221 G HA3 -0.167 3.795 3.960 0.004 0.000 0.201 221 G C -0.191 174.735 174.900 0.045 0.000 1.000 221 G CA -0.240 44.881 45.100 0.036 0.000 0.680 221 G HN 1.209 nan 8.290 nan 0.000 0.514 222 V N 2.523 122.469 119.914 0.054 0.000 2.384 222 V HA 0.532 4.655 4.120 0.004 0.000 0.287 222 V C -1.165 175.011 176.094 0.136 0.000 1.020 222 V CA -1.645 60.701 62.300 0.078 0.000 0.850 222 V CB 1.622 33.466 31.823 0.035 0.000 0.987 222 V HN 0.291 nan 8.190 nan 0.000 0.436 223 P HA -0.008 nan 4.420 nan 0.000 0.263 223 P C 0.109 177.510 177.300 0.168 0.000 1.175 223 P CA 0.094 63.293 63.100 0.166 0.000 0.761 223 P CB 0.557 32.361 31.700 0.174 0.000 0.794 224 D N 1.454 121.901 120.400 0.078 0.000 2.379 224 D HA -0.126 4.516 4.640 0.004 0.000 0.243 224 D C 1.578 177.873 176.300 -0.009 0.000 1.088 224 D CA 0.294 54.322 54.000 0.046 0.000 0.925 224 D CB -0.345 40.467 40.800 0.019 0.000 0.888 224 D HN 0.336 nan 8.370 nan 0.000 0.529 225 R N -0.734 119.731 120.500 -0.059 0.000 2.193 225 R HA 0.079 4.421 4.340 0.004 0.000 0.213 225 R C -0.235 175.830 176.300 -0.391 0.000 1.055 225 R CA 0.311 56.257 56.100 -0.258 0.000 0.995 225 R CB 0.028 30.096 30.300 -0.387 0.000 0.893 225 R HN 0.119 nan 8.270 nan 0.000 0.459 226 F N -0.207 119.707 119.950 -0.060 0.000 2.404 226 F HA 0.344 4.873 4.527 0.003 0.000 0.339 226 F C -0.109 175.635 175.800 -0.093 0.000 1.105 226 F CA -0.190 57.753 58.000 -0.095 0.000 1.087 226 F CB 2.190 41.153 39.000 -0.062 0.000 1.143 226 F HN -0.255 nan 8.300 nan 0.000 0.491 227 T N 1.678 116.252 114.554 0.034 0.000 3.071 227 T HA 0.553 4.905 4.350 0.004 0.000 0.311 227 T C -0.209 174.453 174.700 -0.064 0.000 1.042 227 T CA -0.927 61.167 62.100 -0.010 0.000 1.028 227 T CB 1.531 70.379 68.868 -0.034 0.000 1.068 227 T HN 0.850 nan 8.240 nan 0.000 0.451 228 G N 1.618 110.410 108.800 -0.014 0.000 2.389 228 G HA2 0.731 4.694 3.960 0.004 0.000 0.328 228 G HA3 0.731 4.694 3.960 0.004 0.000 0.328 228 G C -0.517 174.446 174.900 0.104 0.000 1.133 228 G CA -0.562 44.554 45.100 0.026 0.000 0.891 228 G HN 0.959 nan 8.290 nan 0.000 0.485 229 S N -0.570 115.234 115.700 0.174 0.000 2.643 229 S HA 0.928 5.401 4.470 0.004 0.000 0.270 229 S C -0.006 174.717 174.600 0.205 0.000 1.166 229 S CA 0.095 58.387 58.200 0.153 0.000 0.815 229 S CB 1.478 64.713 63.200 0.059 0.000 1.139 229 S HN 2.618 nan 8.310 nan 0.000 0.472 230 G N 0.053 108.898 108.800 0.075 0.000 2.566 230 G HA2 0.443 4.405 3.960 0.004 0.000 0.599 230 G HA3 0.443 4.405 3.960 0.004 0.000 0.599 230 G C -0.445 174.342 174.900 -0.188 0.000 1.292 230 G CA 0.228 45.266 45.100 -0.103 0.000 0.922 230 G HN 2.561 nan 8.290 nan 0.000 0.514 231 S N -1.869 113.493 115.700 -0.563 0.000 2.611 231 S HA 0.890 5.363 4.470 0.004 0.000 0.270 231 S C 1.137 175.412 174.600 -0.542 0.000 1.131 231 S CA 0.687 58.640 58.200 -0.411 0.000 0.826 231 S CB 1.154 64.258 63.200 -0.161 0.000 1.095 231 S HN 3.192 nan 8.310 nan 0.000 0.461 232 G N 1.509 110.197 108.800 -0.187 0.000 2.950 232 G HA2 -0.308 3.654 3.960 0.004 0.000 0.299 232 G HA3 -0.308 3.654 3.960 0.004 0.000 0.299 232 G C 0.821 175.687 174.900 -0.057 0.000 1.310 232 G CA 1.401 46.433 45.100 -0.112 0.000 0.994 232 G HN 2.341 nan 8.290 nan 0.000 0.575 233 T N -2.112 112.343 114.554 -0.166 0.000 3.043 233 T HA 0.500 4.852 4.350 0.004 0.000 0.272 233 T C -0.041 174.608 174.700 -0.085 0.000 0.990 233 T CA 1.181 63.271 62.100 -0.017 0.000 0.897 233 T CB 0.821 69.688 68.868 -0.001 0.000 1.111 233 T HN 0.717 nan 8.240 nan 0.000 0.529 234 D N 0.366 120.507 120.400 -0.432 0.000 2.542 234 D HA 0.553 5.196 4.640 0.004 0.000 0.252 234 D C -1.355 174.615 176.300 -0.550 0.000 1.222 234 D CA -0.598 53.227 54.000 -0.291 0.000 0.895 234 D CB 0.842 41.540 40.800 -0.170 0.000 1.207 234 D HN 0.131 nan 8.370 nan 0.000 0.558 235 F N 1.134 121.173 119.950 0.148 0.000 2.579 235 F HA 0.693 5.222 4.527 0.003 0.000 0.324 235 F C 0.422 176.425 175.800 0.338 0.000 1.058 235 F CA -0.639 57.510 58.000 0.248 0.000 0.944 235 F CB 2.572 41.752 39.000 0.301 0.000 1.245 235 F HN 0.030 nan 8.300 nan 0.000 0.477 236 T N 2.573 117.420 114.554 0.488 0.000 2.916 236 T HA 0.531 4.883 4.350 0.004 0.000 0.305 236 T C -1.566 173.083 174.700 -0.085 0.000 1.119 236 T CA -0.603 61.628 62.100 0.218 0.000 1.008 236 T CB 1.904 70.817 68.868 0.074 0.000 1.129 236 T HN 0.553 nan 8.240 nan 0.000 0.480 237 L N 2.203 123.128 121.223 -0.498 0.000 2.356 237 L HA 0.664 5.006 4.340 0.004 0.000 0.277 237 L C -0.832 175.781 176.870 -0.428 0.000 0.996 237 L CA -0.380 53.967 54.840 -0.821 0.000 0.822 237 L CB 1.695 42.742 42.059 -1.686 0.000 1.256 237 L HN 0.686 nan 8.230 nan 0.000 0.413 238 T N 5.518 119.898 114.554 -0.290 0.000 2.856 238 T HA 0.595 4.947 4.350 0.004 0.000 0.283 238 T C -0.331 174.228 174.700 -0.235 0.000 1.008 238 T CA -0.299 61.671 62.100 -0.216 0.000 0.997 238 T CB 1.676 70.456 68.868 -0.147 0.000 0.992 238 T HN 0.374 nan 8.240 nan 0.000 0.454 239 I N 2.451 122.859 120.570 -0.270 0.000 2.448 239 I HA 0.202 4.374 4.170 0.004 0.000 0.281 239 I C 1.200 177.152 176.117 -0.275 0.000 1.027 239 I CA -0.516 60.556 61.300 -0.381 0.000 1.111 239 I CB 1.740 39.479 38.000 -0.434 0.000 1.236 239 I HN 0.613 nan 8.210 nan 0.000 0.452 240 S N 2.850 118.400 115.700 -0.251 0.000 2.369 240 S HA -0.181 4.291 4.470 0.004 0.000 0.225 240 S C 0.966 175.475 174.600 -0.152 0.000 1.043 240 S CA 1.564 59.661 58.200 -0.172 0.000 1.074 240 S CB -0.054 63.057 63.200 -0.148 0.000 0.962 240 S HN 0.670 nan 8.310 nan 0.000 0.433 241 S N 0.935 116.532 115.700 -0.172 0.000 2.721 241 S HA 0.424 4.896 4.470 0.004 0.000 0.264 241 S C -0.616 173.898 174.600 -0.144 0.000 1.161 241 S CA -0.654 57.469 58.200 -0.129 0.000 1.113 241 S CB 0.743 63.885 63.200 -0.097 0.000 1.079 241 S HN 0.100 nan 8.310 nan 0.000 0.479 242 V N 5.957 125.795 119.914 -0.127 0.000 2.617 242 V HA 0.149 4.271 4.120 0.004 0.000 0.304 242 V C 0.301 176.359 176.094 -0.060 0.000 1.040 242 V CA 0.399 62.636 62.300 -0.105 0.000 1.149 242 V CB 0.672 32.453 31.823 -0.070 0.000 0.914 242 V HN 0.738 nan 8.190 nan 0.000 0.487 243 Q N 2.907 122.685 119.800 -0.037 0.000 2.351 243 Q HA 0.560 4.903 4.340 0.004 0.000 0.273 243 Q C 1.062 177.079 176.000 0.029 0.000 1.077 243 Q CA -0.202 55.598 55.803 -0.004 0.000 0.843 243 Q CB 1.932 30.671 28.738 0.001 0.000 1.367 243 Q HN 0.705 nan 8.270 nan 0.000 0.449 244 A N 0.892 123.729 122.820 0.029 0.000 1.978 244 A HA -0.238 4.084 4.320 0.004 0.000 0.220 244 A C 1.675 179.295 177.584 0.059 0.000 1.170 244 A CA 2.104 54.165 52.037 0.039 0.000 0.636 244 A CB -0.329 18.688 19.000 0.029 0.000 0.810 244 A HN 0.852 nan 8.150 nan 0.000 0.448 245 E N -0.172 120.068 120.200 0.066 0.000 2.418 245 E HA -0.162 4.190 4.350 0.004 0.000 0.197 245 E C 0.266 176.947 176.600 0.135 0.000 1.026 245 E CA 0.998 57.450 56.400 0.086 0.000 0.862 245 E CB -0.128 29.622 29.700 0.083 0.000 0.799 245 E HN 0.485 nan 8.360 nan 0.000 0.518 246 D N 0.730 121.228 120.400 0.163 0.000 2.349 246 D HA -0.008 4.634 4.640 0.004 0.000 0.224 246 D C 0.210 176.674 176.300 0.272 0.000 1.029 246 D CA 0.009 54.179 54.000 0.283 0.000 0.879 246 D CB -0.025 40.931 40.800 0.261 0.000 0.906 246 D HN 0.210 nan 8.370 nan 0.000 0.528 247 L N 1.139 122.456 121.223 0.157 0.000 2.615 247 L HA 0.278 4.620 4.340 0.004 0.000 0.271 247 L C -0.012 176.907 176.870 0.082 0.000 1.183 247 L CA 0.335 55.247 54.840 0.120 0.000 0.933 247 L CB -0.316 41.786 42.059 0.072 0.000 1.199 247 L HN 0.071 nan 8.230 nan 0.000 0.487 248 A N 3.487 126.348 122.820 0.068 0.000 2.415 248 A HA 0.596 4.918 4.320 0.004 0.000 0.294 248 A C -1.641 175.853 177.584 -0.149 0.000 1.019 248 A CA -0.442 51.537 52.037 -0.097 0.000 0.603 248 A CB 0.332 19.168 19.000 -0.273 0.000 1.382 248 A HN 0.364 nan 8.150 nan 0.000 0.483 249 V N 0.668 120.438 119.914 -0.241 0.000 2.435 249 V HA 0.564 4.686 4.120 0.004 0.000 0.290 249 V C -1.272 174.578 176.094 -0.407 0.000 1.030 249 V CA -0.266 61.894 62.300 -0.235 0.000 0.881 249 V CB 1.006 32.705 31.823 -0.207 0.000 0.983 249 V HN 0.670 nan 8.190 nan 0.000 0.445 250 Y N 4.133 124.368 120.300 -0.107 0.000 2.331 250 Y HA 0.686 5.238 4.550 0.003 0.000 0.338 250 Y C -0.429 175.511 175.900 0.067 0.000 0.992 250 Y CA -0.595 57.569 58.100 0.107 0.000 1.121 250 Y CB 1.359 39.941 38.460 0.204 0.000 1.184 250 Y HN 0.542 nan 8.280 nan 0.000 0.469 251 Y N 1.254 121.830 120.300 0.461 0.000 2.524 251 Y HA 0.624 5.176 4.550 0.003 0.000 0.344 251 Y C 0.021 176.080 175.900 0.266 0.000 1.012 251 Y CA -1.713 56.596 58.100 0.348 0.000 1.068 251 Y CB 1.335 39.947 38.460 0.253 0.000 1.249 251 Y HN 0.698 nan 8.280 nan 0.000 0.468 252 c N 0.694 119.331 118.600 0.061 0.000 2.397 252 c HA 0.952 5.524 4.570 0.004 0.000 0.343 252 c C -0.599 173.394 174.090 -0.162 0.000 1.188 252 c CA -1.136 54.901 56.329 -0.486 0.000 1.992 252 c CB 0.836 42.666 42.510 -1.133 0.000 2.358 252 c HN 0.917 nan 8.230 nan 0.000 0.518 253 K N 2.104 122.353 120.400 -0.252 0.000 2.507 253 K HA 0.566 4.888 4.320 0.004 0.000 0.251 253 K C -0.764 175.680 176.600 -0.260 0.000 0.943 253 K CA -0.136 55.938 56.287 -0.355 0.000 0.794 253 K CB 1.345 33.530 32.500 -0.525 0.000 1.188 253 K HN 0.917 nan 8.250 nan 0.000 0.428 254 Q N 1.703 121.367 119.800 -0.226 0.000 2.257 254 Q HA 0.450 4.792 4.340 0.004 0.000 0.255 254 Q C -0.710 175.243 176.000 -0.078 0.000 0.920 254 Q CA -0.352 55.370 55.803 -0.135 0.000 0.927 254 Q CB 1.842 30.510 28.738 -0.117 0.000 1.229 254 Q HN 0.557 nan 8.270 nan 0.000 0.433 255 S N 1.562 117.249 115.700 -0.020 0.000 2.661 255 S HA 0.131 4.603 4.470 0.004 0.000 0.245 255 S C -0.076 174.350 174.600 -0.290 0.000 1.117 255 S CA -0.532 57.588 58.200 -0.134 0.000 1.091 255 S CB -0.299 63.032 63.200 0.217 0.000 0.887 255 S HN 0.689 nan 8.310 nan 0.000 0.491 256 Y N 1.694 121.765 120.300 -0.382 0.000 2.365 256 Y HA 0.360 4.912 4.550 0.004 0.000 0.293 256 Y C -0.289 175.239 175.900 -0.621 0.000 1.119 256 Y CA 0.326 58.148 58.100 -0.465 0.000 1.203 256 Y CB 0.190 38.344 38.460 -0.510 0.000 1.026 256 Y HN 0.361 nan 8.280 nan 0.000 0.549 257 Y N -1.393 118.693 120.300 -0.356 0.000 2.650 257 Y HA 0.264 4.816 4.550 0.004 0.000 0.331 257 Y C 1.657 177.275 175.900 -0.470 0.000 1.082 257 Y CA -1.405 56.445 58.100 -0.418 0.000 1.171 257 Y CB 0.395 38.689 38.460 -0.276 0.000 1.326 257 Y HN -0.052 nan 8.280 nan 0.000 0.513 258 H N -0.264 118.750 119.070 -0.094 0.000 2.289 258 H HA -0.093 4.465 4.556 0.004 0.000 0.296 258 H C -0.033 175.287 175.328 -0.013 0.000 1.091 258 H CA 1.009 57.016 56.048 -0.067 0.000 1.274 258 H CB 0.042 29.796 29.762 -0.014 0.000 1.364 258 H HN 0.196 nan 8.280 nan 0.000 0.490 259 M N 1.971 121.645 119.600 0.123 0.000 2.135 259 M HA 0.110 4.592 4.480 0.004 0.000 0.345 259 M C -1.042 175.313 176.300 0.091 0.000 1.340 259 M CA -0.034 55.356 55.300 0.151 0.000 1.162 259 M CB -0.486 32.170 32.600 0.093 0.000 1.570 259 M HN 0.104 nan 8.290 nan 0.000 0.454 260 Y N 1.569 121.879 120.300 0.017 0.000 2.300 260 Y HA 0.595 5.148 4.550 0.004 0.000 0.328 260 Y C 1.080 176.942 175.900 -0.063 0.000 1.270 260 Y CA -0.546 57.522 58.100 -0.054 0.000 1.352 260 Y CB 0.828 39.206 38.460 -0.136 0.000 1.286 260 Y HN 0.666 nan 8.280 nan 0.000 0.536 261 T N -1.078 113.481 114.554 0.009 0.000 2.942 261 T HA 0.621 4.973 4.350 0.004 0.000 0.327 261 T C -1.226 173.410 174.700 -0.108 0.000 1.360 261 T CA -1.013 61.101 62.100 0.025 0.000 1.055 261 T CB 0.784 69.701 68.868 0.082 0.000 1.261 261 T HN 0.208 nan 8.240 nan 0.000 0.485 262 F N 0.742 120.682 119.950 -0.017 0.000 2.450 262 F HA 0.764 5.292 4.527 0.003 0.000 0.328 262 F C 1.376 177.198 175.800 0.037 0.000 1.068 262 F CA -0.433 57.553 58.000 -0.024 0.000 1.007 262 F CB 0.937 39.877 39.000 -0.099 0.000 1.251 262 F HN 1.001 nan 8.300 nan 0.000 0.492 263 G N -0.417 108.547 108.800 0.273 0.000 2.588 263 G HA2 0.336 4.298 3.960 0.004 0.000 0.281 263 G HA3 0.336 4.298 3.960 0.004 0.000 0.281 263 G C 0.593 175.673 174.900 0.300 0.000 1.236 263 G CA -0.098 45.128 45.100 0.209 0.000 0.969 263 G HN 0.724 nan 8.290 nan 0.000 0.504 264 S N -1.252 114.577 115.700 0.216 0.000 2.555 264 S HA 0.351 4.823 4.470 0.004 0.000 0.230 264 S C 1.325 176.030 174.600 0.176 0.000 0.978 264 S CA 0.656 58.981 58.200 0.208 0.000 0.934 264 S CB -0.728 62.549 63.200 0.128 0.000 0.766 264 S HN 2.378 nan 8.310 nan 0.000 0.533 265 G N -0.358 108.502 108.800 0.100 0.000 2.730 265 G HA2 -0.021 3.941 3.960 0.004 0.000 0.686 265 G HA3 -0.021 3.941 3.960 0.004 0.000 0.686 265 G C -0.634 174.202 174.900 -0.107 0.000 1.343 265 G CA -0.490 44.454 45.100 -0.260 0.000 0.826 265 G HN 0.511 nan 8.290 nan 0.000 0.582 266 T N 1.411 115.919 114.554 -0.077 0.000 2.840 266 T HA 0.507 4.859 4.350 0.004 0.000 0.287 266 T C 0.228 174.955 174.700 0.044 0.000 0.991 266 T CA -0.546 61.578 62.100 0.041 0.000 0.964 266 T CB 1.490 70.437 68.868 0.131 0.000 0.954 266 T HN 0.709 nan 8.240 nan 0.000 0.438 267 K N 3.777 124.193 120.400 0.026 0.000 2.276 267 K HA 0.432 4.755 4.320 0.004 0.000 0.285 267 K C -0.828 175.826 176.600 0.091 0.000 1.062 267 K CA -0.714 55.598 56.287 0.041 0.000 0.918 267 K CB 0.478 32.988 32.500 0.017 0.000 1.055 267 K HN 0.348 nan 8.250 nan 0.000 0.477 268 L N 4.532 125.847 121.223 0.152 0.000 2.272 268 L HA 0.317 4.659 4.340 0.004 0.000 0.289 268 L C -1.029 175.905 176.870 0.106 0.000 1.032 268 L CA 0.165 55.094 54.840 0.148 0.000 0.810 268 L CB 1.283 43.491 42.059 0.249 0.000 1.205 268 L HN 0.643 nan 8.230 nan 0.000 0.422 269 E N 5.996 126.236 120.200 0.067 0.000 2.171 269 E HA 0.414 4.766 4.350 0.004 0.000 0.271 269 E C -0.999 175.625 176.600 0.040 0.000 0.916 269 E CA -0.772 55.658 56.400 0.050 0.000 0.774 269 E CB 1.967 31.689 29.700 0.035 0.000 1.128 269 E HN 0.430 nan 8.360 nan 0.000 0.403 270 I N 2.958 123.552 120.570 0.039 0.000 2.291 270 I HA 0.224 4.396 4.170 0.004 0.000 0.290 270 I C 0.626 176.755 176.117 0.019 0.000 1.050 270 I CA -0.502 60.815 61.300 0.028 0.000 1.245 270 I CB 0.018 38.037 38.000 0.032 0.000 1.405 270 I HN 0.355 nan 8.210 nan 0.000 0.478 271 K N 0.000 120.408 120.400 0.013 0.000 2.780 271 K HA 0.000 4.322 4.320 0.004 0.000 0.191 271 K CA 0.000 56.293 56.287 0.010 0.000 0.838 271 K CB 0.000 32.504 32.500 0.006 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543