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 3kp8_1_A DATA FIRST_RESID 186 DATA SEQUENCE SPLAVGLAAH LRQIGGTMYG AYWCPHCQDQ KELFGAAFDQ VPYVEcSPNG DATA SEQUENCE PGTPQAQEcT EAGITSYPTW IINGRTYTGV RSLEALAVAS GYPL 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 186 S HA 0.000 nan 4.470 nan 0.000 0.327 186 S C 0.000 174.614 174.600 0.023 0.000 1.055 186 S CA 0.000 58.209 58.200 0.015 0.000 1.107 186 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 187 P HA -0.022 nan 4.420 nan 0.000 0.216 187 P C 1.723 179.050 177.300 0.045 0.000 1.153 187 P CA 0.486 63.608 63.100 0.037 0.000 0.848 187 P CB 0.068 31.790 31.700 0.037 0.000 0.787 188 L N -0.007 121.234 121.223 0.030 0.000 2.012 188 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 188 L C 2.231 179.069 176.870 -0.055 0.000 1.073 188 L CA 2.252 57.104 54.840 0.021 0.000 0.748 188 L CB -1.586 40.472 42.059 -0.002 0.000 0.891 188 L HN -0.092 nan 8.230 nan 0.000 0.431 189 A N -1.006 121.784 122.820 -0.049 0.000 1.877 189 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 189 A C 2.250 179.909 177.584 0.125 0.000 1.186 189 A CA 2.165 54.195 52.037 -0.011 0.000 0.620 189 A CB -1.166 17.846 19.000 0.020 0.000 0.822 189 A HN 0.340 nan 8.150 nan 0.000 0.443 190 V N -0.143 119.818 119.914 0.077 0.000 2.358 190 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 190 V C 2.822 178.930 176.094 0.023 0.000 1.047 190 V CA 1.917 64.257 62.300 0.066 0.000 1.035 190 V CB -1.502 30.352 31.823 0.053 0.000 0.658 190 V HN 0.607 nan 8.190 nan 0.000 0.452 191 G N -0.051 108.749 108.800 -0.000 0.000 2.421 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 191 G C 1.590 176.277 174.900 -0.355 0.000 1.171 191 G CA 1.175 46.261 45.100 -0.023 0.000 0.775 191 G HN 0.434 nan 8.290 nan 0.000 0.543 192 L N 1.385 122.256 121.223 -0.586 0.000 2.046 192 L HA 0.190 4.529 4.340 -0.000 0.000 0.208 192 L C 3.042 179.843 176.870 -0.114 0.000 1.077 192 L CA 2.134 56.590 54.840 -0.641 0.000 0.747 192 L CB -0.775 41.041 42.059 -0.405 0.000 0.896 192 L HN 0.232 nan 8.230 nan 0.000 0.432 193 A N -0.284 122.573 122.820 0.061 0.000 1.883 193 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 193 A C 2.482 180.033 177.584 -0.055 0.000 1.186 193 A CA 2.026 54.062 52.037 -0.002 0.000 0.624 193 A CB -1.294 17.689 19.000 -0.029 0.000 0.822 193 A HN 0.595 nan 8.150 nan 0.000 0.444 194 A N -0.945 121.862 122.820 -0.022 0.000 1.908 194 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 194 A C 2.053 179.659 177.584 0.037 0.000 1.181 194 A CA 2.310 54.349 52.037 0.003 0.000 0.627 194 A CB -0.941 18.082 19.000 0.037 0.000 0.818 194 A HN 0.779 nan 8.150 nan 0.000 0.445 195 H N -0.136 118.907 119.070 -0.045 0.000 2.321 195 H HA -0.021 4.535 4.556 0.000 0.000 0.300 195 H C 1.758 177.085 175.328 -0.001 0.000 1.087 195 H CA 1.982 58.035 56.048 0.009 0.000 1.319 195 H CB -0.324 29.465 29.762 0.045 0.000 1.379 195 H HN 0.363 nan 8.280 nan 0.000 0.501 196 L N -0.083 121.087 121.223 -0.088 0.000 2.042 196 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 196 L C 2.862 179.668 176.870 -0.107 0.000 1.076 196 L CA 1.772 56.550 54.840 -0.105 0.000 0.749 196 L CB -0.460 41.594 42.059 -0.009 0.000 0.893 196 L HN 0.290 nan 8.230 nan 0.000 0.432 197 R N 0.147 120.588 120.500 -0.098 0.000 2.073 197 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 197 R C 2.284 178.536 176.300 -0.081 0.000 1.134 197 R CA 1.758 57.802 56.100 -0.093 0.000 0.952 197 R CB -0.146 30.100 30.300 -0.090 0.000 0.850 197 R HN 0.432 nan 8.270 nan 0.000 0.433 198 Q N 0.212 119.962 119.800 -0.083 0.000 2.167 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 198 Q C 2.014 177.959 176.000 -0.092 0.000 0.970 198 Q CA 1.720 57.483 55.803 -0.066 0.000 0.855 198 Q CB -0.081 28.643 28.738 -0.023 0.000 0.911 198 Q HN 0.606 nan 8.270 nan 0.000 0.438 199 I N -4.272 116.199 120.570 -0.166 0.000 3.883 199 I HA 0.377 4.547 4.170 -0.000 0.000 0.326 199 I C 0.893 176.972 176.117 -0.064 0.000 1.283 199 I CA 0.462 61.682 61.300 -0.133 0.000 1.161 199 I CB 0.077 37.942 38.000 -0.225 0.000 1.012 199 I HN 0.147 nan 8.210 nan 0.000 0.421 200 G N 1.546 110.312 108.800 -0.056 0.000 2.198 200 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 200 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 200 G C 0.589 175.500 174.900 0.017 0.000 1.025 200 G CA -0.023 45.063 45.100 -0.023 0.000 0.769 200 G HN 0.901 nan 8.290 nan 0.000 0.507 201 G N -0.068 108.748 108.800 0.026 0.000 2.335 201 G HA2 0.520 4.480 3.960 -0.000 0.000 0.268 201 G HA3 0.520 4.480 3.960 -0.000 0.000 0.268 201 G C 0.095 175.109 174.900 0.190 0.000 1.228 201 G CA 0.855 46.034 45.100 0.133 0.000 0.968 201 G HN 0.563 nan 8.290 nan 0.000 0.459 202 T N 3.325 118.011 114.554 0.221 0.000 2.841 202 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 202 T C -0.026 174.627 174.700 -0.078 0.000 1.000 202 T CA -0.453 61.651 62.100 0.008 0.000 0.977 202 T CB 1.685 70.480 68.868 -0.121 0.000 0.979 202 T HN 0.558 nan 8.240 nan 0.000 0.446 203 M N 3.839 123.162 119.600 -0.460 0.000 2.238 203 M HA 0.499 4.979 4.480 -0.000 0.000 0.350 203 M C -1.752 174.238 176.300 -0.518 0.000 1.138 203 M CA -0.646 54.193 55.300 -0.768 0.000 1.040 203 M CB 0.688 32.570 32.600 -1.196 0.000 1.639 203 M HN 0.640 nan 8.290 nan 0.000 0.451 204 Y N 3.490 123.584 120.300 -0.344 0.000 2.331 204 Y HA 0.744 5.294 4.550 -0.000 0.000 0.338 204 Y C 0.567 176.304 175.900 -0.271 0.000 0.992 204 Y CA -0.231 57.684 58.100 -0.308 0.000 1.121 204 Y CB 1.829 40.201 38.460 -0.147 0.000 1.184 204 Y HN 0.853 nan 8.280 nan 0.000 0.469 205 G N 0.655 109.261 108.800 -0.323 0.000 2.706 205 G HA2 0.733 4.693 3.960 -0.000 0.000 0.307 205 G HA3 0.733 4.693 3.960 -0.000 0.000 0.307 205 G C -2.004 172.445 174.900 -0.751 0.000 1.307 205 G CA -0.703 44.161 45.100 -0.393 0.000 0.790 205 G HN 0.707 nan 8.290 nan 0.000 0.503 206 A N -1.069 121.269 122.820 -0.804 0.000 2.374 206 A HA 0.616 4.936 4.320 -0.000 0.000 0.305 206 A C 0.303 177.487 177.584 -0.667 0.000 1.053 206 A CA -0.296 51.193 52.037 -0.913 0.000 0.726 206 A CB 0.853 18.861 19.000 -1.653 0.000 1.229 206 A HN 1.677 nan 8.150 nan 0.000 0.431 207 Y N 0.506 120.594 120.300 -0.354 0.000 2.315 207 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 207 Y C 1.586 177.403 175.900 -0.138 0.000 1.154 207 Y CA 1.653 59.653 58.100 -0.167 0.000 1.229 207 Y CB -0.238 38.217 38.460 -0.009 0.000 0.980 207 Y HN 0.749 nan 8.280 nan 0.000 0.540 208 W N 0.066 120.982 121.300 -0.640 0.000 3.290 208 W HA 0.293 4.953 4.660 -0.000 0.000 0.287 208 W C -0.122 176.277 176.519 -0.200 0.000 1.288 208 W CA -0.855 56.225 57.345 -0.442 0.000 1.725 208 W CB -1.221 27.873 29.460 -0.610 0.000 1.103 208 W HN 0.154 nan 8.180 nan 0.000 0.670 209 C N 5.265 124.257 119.300 -0.513 0.000 2.482 209 C HA 0.221 4.681 4.460 -0.000 0.000 0.378 209 C C -0.310 174.609 174.990 -0.118 0.000 1.284 209 C CA -1.610 57.215 59.018 -0.321 0.000 1.826 209 C CB 0.605 28.031 27.740 -0.523 0.000 2.473 209 C HN -0.049 nan 8.230 nan 0.000 0.562 210 P HA -0.144 nan 4.420 nan 0.000 0.215 210 P C 1.282 178.547 177.300 -0.059 0.000 1.153 210 P CA 1.678 64.728 63.100 -0.084 0.000 0.853 210 P CB -0.117 31.495 31.700 -0.147 0.000 0.788 211 H N -1.493 117.581 119.070 0.008 0.000 2.389 211 H HA -0.052 4.504 4.556 -0.001 0.000 0.299 211 H C 2.152 177.477 175.328 -0.004 0.000 1.081 211 H CA 0.777 56.837 56.048 0.021 0.000 1.345 211 H CB -1.200 28.592 29.762 0.050 0.000 1.393 211 H HN 0.170 nan 8.280 nan 0.000 0.520 212 C N 0.764 120.102 119.300 0.063 0.000 2.429 212 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 212 C C 2.763 177.674 174.990 -0.130 0.000 1.262 212 C CA 0.673 59.660 59.018 -0.052 0.000 1.733 212 C CB -0.735 26.919 27.740 -0.144 0.000 2.010 212 C HN 0.606 nan 8.230 nan 0.000 0.483 213 Q N 0.669 120.403 119.800 -0.110 0.000 2.084 213 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 213 Q C 1.723 177.678 176.000 -0.075 0.000 0.978 213 Q CA 1.527 57.259 55.803 -0.118 0.000 0.844 213 Q CB -0.236 28.461 28.738 -0.069 0.000 0.898 213 Q HN 0.643 nan 8.270 nan 0.000 0.426 214 D N 0.359 120.758 120.400 -0.001 0.000 2.117 214 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 214 D C 1.878 178.206 176.300 0.046 0.000 0.987 214 D CA 1.179 55.203 54.000 0.040 0.000 0.829 214 D CB -0.156 40.709 40.800 0.109 0.000 0.961 214 D HN 0.143 nan 8.370 nan 0.000 0.460 215 Q N 1.288 121.126 119.800 0.064 0.000 2.050 215 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 215 Q C 1.802 177.866 176.000 0.107 0.000 0.980 215 Q CA 1.642 57.535 55.803 0.150 0.000 0.840 215 Q CB -0.002 28.870 28.738 0.223 0.000 0.898 215 Q HN 0.147 nan 8.270 nan 0.000 0.424 216 K N -0.000 120.265 120.400 -0.225 0.000 2.097 216 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 216 K C 2.093 178.639 176.600 -0.089 0.000 1.049 216 K CA 1.480 57.450 56.287 -0.529 0.000 0.933 216 K CB -0.080 31.856 32.500 -0.940 0.000 0.717 216 K HN 0.348 nan 8.250 nan 0.000 0.442 217 E N 0.890 121.060 120.200 -0.049 0.000 2.204 217 E HA -0.140 4.209 4.350 -0.000 0.000 0.195 217 E C 1.874 178.502 176.600 0.048 0.000 0.990 217 E CA 0.635 57.039 56.400 0.007 0.000 0.821 217 E CB -0.056 29.640 29.700 -0.006 0.000 0.750 217 E HN 0.239 nan 8.360 nan 0.000 0.477 218 L N -0.482 120.778 121.223 0.062 0.000 2.131 218 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 218 L C 1.859 178.693 176.870 -0.060 0.000 1.092 218 L CA 0.998 55.825 54.840 -0.021 0.000 0.759 218 L CB -0.184 41.826 42.059 -0.081 0.000 0.903 218 L HN 0.137 nan 8.230 nan 0.000 0.435 219 F N -0.649 119.348 119.950 0.078 0.000 2.473 219 F HA 0.172 4.700 4.527 0.001 0.000 0.294 219 F C 1.952 177.803 175.800 0.085 0.000 1.103 219 F CA 0.673 58.743 58.000 0.118 0.000 1.442 219 F CB -0.507 38.659 39.000 0.276 0.000 1.097 219 F HN 0.159 nan 8.300 nan 0.000 0.547 220 G N 0.849 109.789 108.800 0.233 0.000 2.566 220 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 220 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 220 G C 1.256 176.259 174.900 0.171 0.000 1.225 220 G CA 0.375 45.560 45.100 0.142 0.000 0.966 220 G HN 0.581 nan 8.290 nan 0.000 0.560 221 A N -0.427 122.465 122.820 0.119 0.000 2.070 221 A HA 0.317 4.637 4.320 -0.000 0.000 0.220 221 A C 2.896 180.555 177.584 0.125 0.000 1.159 221 A CA 2.956 55.055 52.037 0.103 0.000 0.656 221 A CB -0.857 18.181 19.000 0.064 0.000 0.800 221 A HN 2.298 nan 8.150 nan 0.000 0.453 222 A N -1.531 121.392 122.820 0.171 0.000 2.125 222 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 222 A C 1.758 179.417 177.584 0.125 0.000 1.156 222 A CA 1.144 53.283 52.037 0.170 0.000 0.671 222 A CB -0.735 18.414 19.000 0.249 0.000 0.794 222 A HN 0.603 nan 8.150 nan 0.000 0.459 223 F N 1.261 121.216 119.950 0.008 0.000 2.408 223 F HA -0.160 4.366 4.527 -0.001 0.000 0.300 223 F C 1.418 177.105 175.800 -0.188 0.000 1.090 223 F CA 1.493 59.370 58.000 -0.204 0.000 1.427 223 F CB -0.086 38.822 39.000 -0.154 0.000 1.070 223 F HN 0.259 nan 8.300 nan 0.000 0.549 224 D N -0.016 120.336 120.400 -0.081 0.000 2.190 224 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 224 D C 2.018 178.186 176.300 -0.220 0.000 0.992 224 D CA 1.297 55.225 54.000 -0.119 0.000 0.854 224 D CB -0.313 40.464 40.800 -0.039 0.000 0.936 224 D HN 0.485 nan 8.370 nan 0.000 0.462 225 Q N -0.158 119.497 119.800 -0.242 0.000 2.389 225 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 225 Q C 0.205 176.003 176.000 -0.337 0.000 0.944 225 Q CA 0.060 55.727 55.803 -0.225 0.000 0.908 225 Q CB 0.794 29.446 28.738 -0.142 0.000 1.002 225 Q HN 0.096 nan 8.270 nan 0.000 0.493 226 V N 3.844 123.392 119.914 -0.609 0.000 2.479 226 V HA 0.065 4.185 4.120 -0.000 0.000 0.281 226 V C -2.126 173.650 176.094 -0.530 0.000 1.031 226 V CA -1.241 60.654 62.300 -0.676 0.000 1.038 226 V CB 0.310 31.398 31.823 -1.225 0.000 0.981 226 V HN 0.088 nan 8.190 nan 0.000 0.478 227 P HA 0.114 nan 4.420 nan 0.000 0.263 227 P C -1.181 175.983 177.300 -0.226 0.000 1.195 227 P CA 0.336 63.304 63.100 -0.220 0.000 0.762 227 P CB 0.039 31.644 31.700 -0.157 0.000 0.799 228 Y N 3.500 123.595 120.300 -0.342 0.000 2.386 228 Y HA 0.474 5.024 4.550 0.001 0.000 0.334 228 Y C -1.490 174.226 175.900 -0.305 0.000 1.002 228 Y CA -1.016 56.891 58.100 -0.321 0.000 1.068 228 Y CB 1.530 39.890 38.460 -0.167 0.000 1.203 228 Y HN 0.064 nan 8.280 nan 0.000 0.443 229 V N 5.654 124.918 119.914 -1.085 0.000 2.370 229 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 229 V C -0.469 174.955 176.094 -1.115 0.000 1.023 229 V CA -0.792 60.964 62.300 -0.907 0.000 0.857 229 V CB 1.323 32.646 31.823 -0.832 0.000 0.985 229 V HN 0.714 nan 8.190 nan 0.000 0.443 230 E N 3.105 122.874 120.200 -0.718 0.000 2.129 230 E HA 0.179 4.529 4.350 -0.000 0.000 0.283 230 E C 0.406 176.866 176.600 -0.234 0.000 1.080 230 E CA -0.013 56.135 56.400 -0.420 0.000 0.867 230 E CB 0.640 30.296 29.700 -0.074 0.000 1.056 230 E HN 0.705 nan 8.360 nan 0.000 0.404 231 c N 2.609 121.042 118.600 -0.277 0.000 2.563 231 c HA 0.215 4.785 4.570 -0.000 0.000 0.268 231 c C 1.220 175.302 174.090 -0.013 0.000 1.365 231 c CA 0.208 56.456 56.329 -0.135 0.000 1.754 231 c CB -0.393 42.009 42.510 -0.180 0.000 1.932 231 c HN 0.644 nan 8.230 nan 0.000 0.536 232 S N 0.704 116.402 115.700 -0.004 0.000 2.204 232 S HA 0.247 4.717 4.470 -0.000 0.000 0.178 232 S C -1.542 173.277 174.600 0.364 0.000 1.493 232 S CA -0.704 57.636 58.200 0.233 0.000 1.266 232 S CB 0.325 63.778 63.200 0.422 0.000 1.232 232 S HN 0.303 nan 8.310 nan 0.000 0.406 233 P HA -0.025 nan 4.420 nan 0.000 0.220 233 P C 0.368 177.841 177.300 0.289 0.000 1.148 233 P CA 1.018 64.274 63.100 0.259 0.000 0.803 233 P CB -0.165 31.605 31.700 0.117 0.000 0.782 234 N N -0.758 118.084 118.700 0.237 0.000 2.336 234 N HA 0.267 5.007 4.740 -0.000 0.000 0.189 234 N C 0.805 176.410 175.510 0.159 0.000 1.113 234 N CA 0.418 53.572 53.050 0.173 0.000 0.858 234 N CB 0.225 38.776 38.487 0.106 0.000 0.970 234 N HN 0.134 nan 8.380 nan 0.000 0.471 235 G N 1.035 109.983 108.800 0.245 0.000 2.710 235 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.668 235 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.668 235 G C -2.876 171.846 174.900 -0.297 0.000 1.320 235 G CA -1.294 43.768 45.100 -0.064 0.000 0.860 235 G HN -0.092 nan 8.290 nan 0.000 0.538 236 P HA 0.334 nan 4.420 nan 0.000 0.265 236 P C 1.202 178.305 177.300 -0.328 0.000 1.187 236 P CA 2.273 64.824 63.100 -0.915 0.000 0.766 236 P CB 0.550 31.588 31.700 -1.102 0.000 0.820 237 G N 1.220 109.929 108.800 -0.152 0.000 2.205 237 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.261 237 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.261 237 G C 0.365 175.262 174.900 -0.006 0.000 0.980 237 G CA 0.525 45.587 45.100 -0.062 0.000 0.632 237 G HN 0.847 nan 8.290 nan 0.000 0.533 238 T N -0.375 114.193 114.554 0.023 0.000 2.918 238 T HA 0.641 4.990 4.350 -0.000 0.000 0.283 238 T C -2.132 172.621 174.700 0.088 0.000 1.001 238 T CA -1.320 60.810 62.100 0.050 0.000 1.041 238 T CB 1.911 70.814 68.868 0.059 0.000 1.028 238 T HN 0.089 nan 8.240 nan 0.000 0.511 239 P HA 0.163 nan 4.420 nan 0.000 0.268 239 P C 0.054 177.420 177.300 0.111 0.000 1.204 239 P CA -0.380 62.767 63.100 0.080 0.000 0.768 239 P CB 0.334 32.067 31.700 0.055 0.000 0.842 240 Q N 2.335 122.215 119.800 0.134 0.000 2.500 240 Q HA 0.481 4.820 4.340 -0.000 0.000 0.215 240 Q C -0.246 175.820 176.000 0.109 0.000 1.062 240 Q CA -0.972 54.929 55.803 0.163 0.000 0.996 240 Q CB 0.346 29.222 28.738 0.230 0.000 1.239 240 Q HN 0.441 nan 8.270 nan 0.000 0.578 241 A N 0.772 123.650 122.820 0.098 0.000 2.540 241 A HA -0.094 4.226 4.320 -0.000 0.000 0.239 241 A C 0.991 178.610 177.584 0.058 0.000 1.061 241 A CA 0.406 52.482 52.037 0.065 0.000 0.758 241 A CB 0.216 19.242 19.000 0.043 0.000 0.991 241 A HN 1.010 nan 8.150 nan 0.000 0.502 242 Q N 1.098 120.924 119.800 0.043 0.000 2.112 242 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 242 Q C 1.552 177.573 176.000 0.036 0.000 0.987 242 Q CA 2.491 58.315 55.803 0.035 0.000 0.858 242 Q CB -0.180 28.574 28.738 0.026 0.000 0.905 242 Q HN 0.940 nan 8.270 nan 0.000 0.420 243 E N -0.505 119.720 120.200 0.042 0.000 2.160 243 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 243 E C 2.173 178.818 176.600 0.076 0.000 0.991 243 E CA 1.325 57.760 56.400 0.058 0.000 0.810 243 E CB -0.255 29.484 29.700 0.065 0.000 0.742 243 E HN 0.421 nan 8.360 nan 0.000 0.466 244 c N 0.818 119.467 118.600 0.083 0.000 2.466 244 c HA -0.046 4.524 4.570 -0.000 0.000 0.278 244 c C 2.880 176.975 174.090 0.008 0.000 1.288 244 c CA 0.975 57.345 56.329 0.068 0.000 1.722 244 c CB -0.838 41.751 42.510 0.132 0.000 2.017 244 c HN 0.506 nan 8.230 nan 0.000 0.488 245 T N 0.983 115.554 114.554 0.029 0.000 2.684 245 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 245 T C 1.695 176.389 174.700 -0.011 0.000 1.036 245 T CA 1.423 63.529 62.100 0.010 0.000 1.148 245 T CB -0.285 68.596 68.868 0.021 0.000 0.863 245 T HN 0.522 nan 8.240 nan 0.000 0.436 246 E N 1.155 121.353 120.200 -0.004 0.000 2.204 246 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 246 E C 2.206 178.787 176.600 -0.032 0.000 0.989 246 E CA 0.739 57.133 56.400 -0.010 0.000 0.824 246 E CB -0.365 29.337 29.700 0.004 0.000 0.756 246 E HN 0.524 nan 8.360 nan 0.000 0.477 247 A N 0.015 122.797 122.820 -0.064 0.000 2.208 247 A HA 0.284 4.604 4.320 -0.000 0.000 0.209 247 A C 1.605 179.093 177.584 -0.160 0.000 1.161 247 A CA 0.911 52.865 52.037 -0.138 0.000 0.782 247 A CB -0.236 18.592 19.000 -0.286 0.000 0.816 247 A HN 0.234 nan 8.150 nan 0.000 0.477 248 G N -0.304 108.431 108.800 -0.108 0.000 2.176 248 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.252 248 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.252 248 G C -0.055 174.780 174.900 -0.108 0.000 1.024 248 G CA 0.085 45.132 45.100 -0.089 0.000 0.755 248 G HN 0.324 nan 8.290 nan 0.000 0.507 249 I N 1.789 122.282 120.570 -0.129 0.000 2.587 249 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 249 I C 1.622 177.700 176.117 -0.065 0.000 1.134 249 I CA 1.353 62.592 61.300 -0.102 0.000 1.410 249 I CB 0.297 38.265 38.000 -0.053 0.000 1.392 249 I HN 0.370 nan 8.210 nan 0.000 0.545 250 T N 0.448 114.950 114.554 -0.087 0.000 3.058 250 T HA 0.253 4.603 4.350 -0.000 0.000 0.278 250 T C 0.378 174.970 174.700 -0.180 0.000 0.974 250 T CA -0.166 61.864 62.100 -0.117 0.000 0.893 250 T CB 0.132 68.954 68.868 -0.076 0.000 1.138 250 T HN 0.580 nan 8.240 nan 0.000 0.529 251 S N 0.343 115.939 115.700 -0.173 0.000 2.570 251 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 251 S C -2.108 172.450 174.600 -0.070 0.000 1.149 251 S CA -0.971 57.101 58.200 -0.214 0.000 0.837 251 S CB 1.237 64.393 63.200 -0.073 0.000 1.124 251 S HN 0.147 nan 8.310 nan 0.000 0.465 252 Y N 0.939 121.247 120.300 0.014 0.000 2.409 252 Y HA 0.677 5.227 4.550 -0.000 0.000 0.343 252 Y C -2.474 173.449 175.900 0.038 0.000 0.973 252 Y CA -2.685 55.408 58.100 -0.011 0.000 1.064 252 Y CB 1.071 39.470 38.460 -0.103 0.000 1.207 252 Y HN 0.489 nan 8.280 nan 0.000 0.452 253 P HA 0.281 nan 4.420 nan 0.000 0.276 253 P C -0.695 176.693 177.300 0.147 0.000 1.244 253 P CA -0.361 62.817 63.100 0.131 0.000 0.801 253 P CB 1.390 33.103 31.700 0.022 0.000 1.006 254 T N 1.735 116.360 114.554 0.118 0.000 2.812 254 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 254 T C -0.975 173.818 174.700 0.154 0.000 0.990 254 T CA -0.084 62.116 62.100 0.167 0.000 0.960 254 T CB 0.422 69.359 68.868 0.116 0.000 0.948 254 T HN 0.289 nan 8.240 nan 0.000 0.438 255 W N 3.116 124.580 121.300 0.273 0.000 2.417 255 W HA 0.653 5.312 4.660 -0.000 0.000 0.317 255 W C -0.213 176.490 176.519 0.307 0.000 1.121 255 W CA -0.812 56.707 57.345 0.291 0.000 1.208 255 W CB 0.730 30.334 29.460 0.241 0.000 1.253 255 W HN 0.401 nan 8.180 nan 0.000 0.533 256 I N 5.428 126.317 120.570 0.532 0.000 2.382 256 I HA 0.380 4.550 4.170 -0.000 0.000 0.285 256 I C -0.602 175.736 176.117 0.368 0.000 1.007 256 I CA -0.667 60.870 61.300 0.396 0.000 1.142 256 I CB 0.572 38.750 38.000 0.297 0.000 1.289 256 I HN 0.198 nan 8.210 nan 0.000 0.453 257 I N 5.506 126.296 120.570 0.366 0.000 2.447 257 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 257 I C -0.020 176.231 176.117 0.223 0.000 1.023 257 I CA -0.574 60.884 61.300 0.265 0.000 1.083 257 I CB 1.598 39.716 38.000 0.196 0.000 1.245 257 I HN 0.621 nan 8.210 nan 0.000 0.434 258 N N 4.409 123.194 118.700 0.142 0.000 2.727 258 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 258 N C 1.025 176.600 175.510 0.107 0.000 1.048 258 N CA 0.620 53.736 53.050 0.110 0.000 0.714 258 N CB -0.655 37.899 38.487 0.112 0.000 0.959 258 N HN 1.190 nan 8.380 nan 0.000 0.544 259 G N -0.868 107.997 108.800 0.108 0.000 2.196 259 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.268 259 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.268 259 G C 0.223 175.169 174.900 0.076 0.000 0.975 259 G CA 0.858 46.008 45.100 0.084 0.000 0.648 259 G HN 0.525 nan 8.290 nan 0.000 0.538 260 R N 0.372 120.938 120.500 0.110 0.000 2.404 260 R HA 0.534 4.874 4.340 -0.000 0.000 0.291 260 R C -0.461 175.867 176.300 0.045 0.000 1.025 260 R CA -0.146 55.975 56.100 0.036 0.000 0.991 260 R CB 0.968 31.291 30.300 0.038 0.000 1.053 260 R HN 0.139 nan 8.270 nan 0.000 0.479 261 T N 2.991 117.476 114.554 -0.116 0.000 2.767 261 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 261 T C -1.032 173.553 174.700 -0.191 0.000 0.973 261 T CA -0.307 61.772 62.100 -0.034 0.000 0.996 261 T CB 0.364 69.213 68.868 -0.031 0.000 0.927 261 T HN 0.339 nan 8.240 nan 0.000 0.456 262 Y N 2.025 122.428 120.300 0.172 0.000 2.363 262 Y HA 0.381 4.932 4.550 0.001 0.000 0.325 262 Y C 0.993 177.036 175.900 0.237 0.000 0.984 262 Y CA -1.148 57.059 58.100 0.179 0.000 1.248 262 Y CB 1.184 39.753 38.460 0.181 0.000 1.116 262 Y HN 0.642 nan 8.280 nan 0.000 0.470 263 T N 0.143 114.853 114.554 0.260 0.000 2.909 263 T HA 0.797 5.147 4.350 -0.000 0.000 0.286 263 T C 0.564 175.386 174.700 0.204 0.000 1.002 263 T CA 0.021 62.247 62.100 0.210 0.000 1.074 263 T CB 1.472 70.402 68.868 0.103 0.000 0.984 263 T HN 1.263 nan 8.240 nan 0.000 0.495 264 G N 0.841 109.752 108.800 0.185 0.000 2.756 264 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.678 264 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.678 264 G C -0.470 174.549 174.900 0.199 0.000 1.349 264 G CA -0.634 44.534 45.100 0.113 0.000 0.847 264 G HN 1.261 nan 8.290 nan 0.000 0.548 265 V N 1.932 121.899 119.914 0.087 0.000 2.673 265 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 265 V C 0.671 176.849 176.094 0.140 0.000 1.046 265 V CA 0.174 62.569 62.300 0.158 0.000 1.126 265 V CB 0.997 32.855 31.823 0.058 0.000 0.934 265 V HN 0.763 nan 8.190 nan 0.000 0.487 266 R N 2.585 123.180 120.500 0.158 0.000 2.621 266 R HA 0.442 4.782 4.340 -0.000 0.000 0.292 266 R C -0.082 176.191 176.300 -0.044 0.000 0.969 266 R CA -0.543 55.556 56.100 -0.003 0.000 0.887 266 R CB 1.904 32.099 30.300 -0.175 0.000 1.180 266 R HN 0.862 nan 8.270 nan 0.000 0.450 267 S N 1.548 117.204 115.700 -0.074 0.000 2.580 267 S HA 0.115 4.585 4.470 -0.000 0.000 0.266 267 S C 1.710 176.199 174.600 -0.184 0.000 1.354 267 S CA -0.540 57.598 58.200 -0.104 0.000 1.008 267 S CB 0.521 63.671 63.200 -0.083 0.000 0.898 267 S HN 0.582 nan 8.310 nan 0.000 0.555 268 L N 0.466 121.544 121.223 -0.241 0.000 2.079 268 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 268 L C 2.736 179.486 176.870 -0.200 0.000 1.081 268 L CA 1.730 56.378 54.840 -0.320 0.000 0.752 268 L CB -0.873 40.966 42.059 -0.367 0.000 0.896 268 L HN 0.705 nan 8.230 nan 0.000 0.433 269 E N 0.434 120.551 120.200 -0.138 0.000 2.077 269 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 269 E C 2.304 178.844 176.600 -0.100 0.000 0.989 269 E CA 1.437 57.783 56.400 -0.090 0.000 0.800 269 E CB -0.330 29.332 29.700 -0.064 0.000 0.746 269 E HN 0.460 nan 8.360 nan 0.000 0.452 270 A N 0.521 123.265 122.820 -0.126 0.000 1.902 270 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 270 A C 2.179 179.617 177.584 -0.244 0.000 1.181 270 A CA 1.147 53.095 52.037 -0.148 0.000 0.623 270 A CB -0.632 18.287 19.000 -0.134 0.000 0.818 270 A HN 0.190 nan 8.150 nan 0.000 0.443 271 L N -0.930 120.113 121.223 -0.300 0.000 2.141 271 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 271 L C 3.067 179.809 176.870 -0.214 0.000 1.094 271 L CA 0.835 55.441 54.840 -0.390 0.000 0.763 271 L CB -0.516 41.274 42.059 -0.448 0.000 0.908 271 L HN 0.434 nan 8.230 nan 0.000 0.437 272 A N -0.139 122.613 122.820 -0.114 0.000 1.877 272 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 272 A C 2.345 179.938 177.584 0.016 0.000 1.186 272 A CA 1.822 53.874 52.037 0.026 0.000 0.620 272 A CB -0.845 18.211 19.000 0.093 0.000 0.822 272 A HN 0.166 nan 8.150 nan 0.000 0.443 273 V N -0.094 119.797 119.914 -0.039 0.000 2.295 273 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 273 V C 3.063 179.140 176.094 -0.029 0.000 1.049 273 V CA 2.020 64.304 62.300 -0.027 0.000 1.024 273 V CB -1.251 30.553 31.823 -0.030 0.000 0.648 273 V HN 0.623 nan 8.190 nan 0.000 0.447 274 A N 0.488 123.230 122.820 -0.129 0.000 1.933 274 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 274 A C 2.384 179.947 177.584 -0.034 0.000 1.175 274 A CA 2.243 54.176 52.037 -0.173 0.000 0.628 274 A CB -0.535 18.030 19.000 -0.725 0.000 0.814 274 A HN 0.705 nan 8.150 nan 0.000 0.444 275 S N -2.313 113.387 115.700 -0.001 0.000 2.556 275 S HA 0.402 4.872 4.470 -0.000 0.000 0.216 275 S C 1.263 176.031 174.600 0.280 0.000 0.970 275 S CA 0.982 59.266 58.200 0.139 0.000 0.912 275 S CB -0.167 63.140 63.200 0.180 0.000 0.790 275 S HN 1.942 nan 8.310 nan 0.000 0.504 276 G N 0.740 109.632 108.800 0.153 0.000 2.198 276 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 276 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 276 G C -0.310 174.592 174.900 0.004 0.000 1.042 276 G CA 0.245 45.405 45.100 0.099 0.000 0.791 276 G HN 0.701 nan 8.290 nan 0.000 0.502 277 Y N 1.150 121.358 120.300 -0.153 0.000 2.327 277 Y HA 0.558 5.107 4.550 -0.001 0.000 0.336 277 Y C -1.916 173.887 175.900 -0.162 0.000 1.035 277 Y CA -2.384 55.535 58.100 -0.301 0.000 1.165 277 Y CB 1.423 39.726 38.460 -0.262 0.000 1.181 277 Y HN 0.094 nan 8.280 nan 0.000 0.494 278 P HA 0.102 nan 4.420 nan 0.000 0.271 278 P C -0.840 176.312 177.300 -0.247 0.000 1.216 278 P CA 0.291 63.166 63.100 -0.374 0.000 0.771 278 P CB 0.587 32.042 31.700 -0.409 0.000 0.864 279 L N 0.000 121.155 121.223 -0.113 0.000 2.949 279 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 279 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 279 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 279 L HN 0.000 nan 8.230 nan 0.000 0.502