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 2pms_1_D DATA FIRST_RESID 164 DATA SEQUENCE GSHMDAEEVA PQAKIAELEN QVHRLEQELK EIDEXXXXXX XXXXXXAPLQ DATA SEQUENCE SKLDAKKAKL SKLEELSDKI DELDAEIAKL EDQLKAAEEX XXXEDYFKEG DATA SEQUENCE LEKTIAAKKA ELEKTEADLK KAVNE 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 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G C 0.000 174.914 174.900 0.023 0.000 0.946 164 G CA 0.000 45.116 45.100 0.026 0.000 0.502 165 S N -0.738 114.985 115.700 0.039 0.000 2.547 165 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 165 S C -1.145 173.497 174.600 0.070 0.000 1.150 165 S CA -0.107 58.097 58.200 0.006 0.000 0.850 165 S CB 1.757 64.943 63.200 -0.022 0.000 1.118 165 S HN 2.009 nan 8.310 nan 0.000 0.461 166 H N 1.214 120.284 119.070 0.001 0.000 3.042 166 H HA 0.505 5.061 4.556 -0.000 0.000 0.346 166 H C -1.743 173.585 175.328 0.001 0.000 1.294 166 H CA -1.239 54.810 56.048 0.001 0.000 1.141 166 H CB 1.209 30.972 29.762 0.001 0.000 1.872 166 H HN 0.626 nan 8.280 nan 0.000 0.541 167 M N 2.627 122.322 119.600 0.159 0.000 2.114 167 M HA 0.154 4.634 4.480 -0.000 0.000 0.332 167 M C -0.351 176.044 176.300 0.159 0.000 1.014 167 M CA -0.328 55.033 55.300 0.102 0.000 0.956 167 M CB 1.215 33.846 32.600 0.051 0.000 1.551 167 M HN 0.683 nan 8.290 nan 0.000 0.427 168 D N 2.401 122.902 120.400 0.169 0.000 2.144 168 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 168 D C 1.917 178.255 176.300 0.063 0.000 0.978 168 D CA 1.444 55.526 54.000 0.138 0.000 0.833 168 D CB 0.321 41.196 40.800 0.126 0.000 0.961 168 D HN 0.775 nan 8.370 nan 0.000 0.470 169 A N 0.700 123.548 122.820 0.047 0.000 1.940 169 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 169 A C 2.019 179.617 177.584 0.023 0.000 1.176 169 A CA 1.585 53.638 52.037 0.028 0.000 0.631 169 A CB -0.543 18.470 19.000 0.021 0.000 0.814 169 A HN 0.189 nan 8.150 nan 0.000 0.446 170 E N -0.651 119.566 120.200 0.029 0.000 2.072 170 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 170 E C 1.758 178.366 176.600 0.013 0.000 0.985 170 E CA 1.097 57.510 56.400 0.021 0.000 0.801 170 E CB -0.017 29.699 29.700 0.028 0.000 0.750 170 E HN 0.549 nan 8.360 nan 0.000 0.452 171 E N -0.106 120.102 120.200 0.013 0.000 2.435 171 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 171 E C 1.582 178.174 176.600 -0.012 0.000 1.029 171 E CA 0.353 56.746 56.400 -0.012 0.000 0.865 171 E CB 0.634 30.306 29.700 -0.046 0.000 0.833 171 E HN 0.118 nan 8.360 nan 0.000 0.510 172 V N 0.881 120.795 119.914 -0.000 0.000 3.660 172 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 172 V C 0.844 176.938 176.094 0.000 0.000 1.317 172 V CA 0.277 62.577 62.300 -0.001 0.000 1.097 172 V CB 0.077 31.903 31.823 0.006 0.000 0.863 172 V HN 0.069 nan 8.190 nan 0.000 0.438 173 A N 1.131 123.952 122.820 0.001 0.000 2.462 173 A HA 0.325 4.645 4.320 -0.000 0.000 0.243 173 A C -0.976 176.607 177.584 -0.002 0.000 1.076 173 A CA -0.626 51.412 52.037 0.001 0.000 0.773 173 A CB -0.127 18.875 19.000 0.002 0.000 1.010 173 A HN 0.239 nan 8.150 nan 0.000 0.493 174 P HA -0.271 nan 4.420 nan 0.000 0.216 174 P C 1.581 178.879 177.300 -0.003 0.000 1.153 174 P CA 1.938 65.037 63.100 -0.003 0.000 0.858 174 P CB -0.051 31.648 31.700 -0.002 0.000 0.789 175 Q N -0.318 119.481 119.800 -0.003 0.000 2.112 175 Q HA -0.217 4.122 4.340 -0.000 0.000 0.206 175 Q C 1.987 177.984 176.000 -0.005 0.000 0.987 175 Q CA 2.145 57.945 55.803 -0.004 0.000 0.858 175 Q CB -1.215 27.521 28.738 -0.003 0.000 0.905 175 Q HN 0.142 nan 8.270 nan 0.000 0.420 176 A N 1.397 124.214 122.820 -0.005 0.000 1.898 176 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 176 A C 2.102 179.681 177.584 -0.009 0.000 1.183 176 A CA 1.123 53.155 52.037 -0.007 0.000 0.622 176 A CB -0.188 18.807 19.000 -0.008 0.000 0.824 176 A HN 0.221 nan 8.150 nan 0.000 0.444 177 K N -0.231 120.164 120.400 -0.008 0.000 2.148 177 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 177 K C 1.807 178.404 176.600 -0.006 0.000 1.050 177 K CA 1.132 57.413 56.287 -0.009 0.000 0.942 177 K CB -0.388 32.107 32.500 -0.008 0.000 0.724 177 K HN 0.570 nan 8.250 nan 0.000 0.446 178 I N 1.021 121.588 120.570 -0.005 0.000 2.179 178 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 178 I C 2.496 178.612 176.117 -0.003 0.000 1.088 178 I CA 1.191 62.489 61.300 -0.003 0.000 1.357 178 I CB -0.361 37.637 38.000 -0.003 0.000 1.051 178 I HN 0.063 nan 8.210 nan 0.000 0.409 179 A N 0.154 122.971 122.820 -0.005 0.000 1.930 179 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 179 A C 2.201 179.784 177.584 -0.002 0.000 1.175 179 A CA 1.909 53.943 52.037 -0.005 0.000 0.627 179 A CB -0.452 18.544 19.000 -0.008 0.000 0.815 179 A HN 0.403 nan 8.150 nan 0.000 0.443 180 E N -0.353 119.845 120.200 -0.003 0.000 2.152 180 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 180 E C 1.707 178.310 176.600 0.005 0.000 0.983 180 E CA 0.832 57.231 56.400 -0.001 0.000 0.818 180 E CB -0.365 29.329 29.700 -0.010 0.000 0.758 180 E HN 0.395 nan 8.360 nan 0.000 0.467 181 L N 1.128 122.353 121.223 0.003 0.000 2.056 181 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 181 L C 2.106 178.986 176.870 0.016 0.000 1.078 181 L CA 2.400 57.244 54.840 0.007 0.000 0.749 181 L CB -0.672 41.389 42.059 0.003 0.000 0.901 181 L HN 0.254 nan 8.230 nan 0.000 0.433 182 E N -1.112 119.098 120.200 0.016 0.000 2.208 182 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 182 E C 1.903 178.533 176.600 0.050 0.000 0.988 182 E CA 1.502 57.917 56.400 0.024 0.000 0.828 182 E CB -0.832 28.873 29.700 0.009 0.000 0.763 182 E HN 0.612 nan 8.360 nan 0.000 0.478 183 N N 0.088 118.816 118.700 0.046 0.000 2.171 183 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 183 N C 1.831 177.395 175.510 0.090 0.000 1.021 183 N CA 1.205 54.305 53.050 0.082 0.000 0.854 183 N CB -0.008 38.509 38.487 0.051 0.000 0.994 183 N HN 0.322 nan 8.380 nan 0.000 0.426 184 Q N 0.233 120.061 119.800 0.046 0.000 2.096 184 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 184 Q C 2.217 178.233 176.000 0.026 0.000 0.982 184 Q CA 1.455 57.274 55.803 0.026 0.000 0.850 184 Q CB 0.082 28.827 28.738 0.012 0.000 0.901 184 Q HN 0.217 nan 8.270 nan 0.000 0.422 185 V N 0.062 120.000 119.914 0.039 0.000 2.343 185 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 185 V C 2.108 178.236 176.094 0.057 0.000 1.051 185 V CA 2.230 64.553 62.300 0.038 0.000 1.036 185 V CB -0.673 31.173 31.823 0.039 0.000 0.654 185 V HN 0.451 nan 8.190 nan 0.000 0.451 186 H N 0.784 119.851 119.070 -0.005 0.000 2.321 186 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 186 H C 2.455 177.781 175.328 -0.004 0.000 1.087 186 H CA 2.054 58.099 56.048 -0.004 0.000 1.319 186 H CB -0.135 29.624 29.762 -0.004 0.000 1.379 186 H HN 0.240 nan 8.280 nan 0.000 0.501 187 R N -0.329 120.083 120.500 -0.146 0.000 2.096 187 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 187 R C 2.535 178.750 176.300 -0.141 0.000 1.127 187 R CA 1.344 57.331 56.100 -0.188 0.000 0.968 187 R CB -0.203 30.061 30.300 -0.060 0.000 0.861 187 R HN 0.349 nan 8.270 nan 0.000 0.440 188 L N 0.837 122.011 121.223 -0.082 0.000 1.988 188 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 188 L C 2.515 179.345 176.870 -0.065 0.000 1.071 188 L CA 1.659 56.465 54.840 -0.056 0.000 0.744 188 L CB -0.573 41.469 42.059 -0.028 0.000 0.893 188 L HN 0.314 nan 8.230 nan 0.000 0.433 189 E N -0.494 119.667 120.200 -0.064 0.000 2.268 189 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 189 E C 2.007 178.559 176.600 -0.080 0.000 0.995 189 E CA 0.807 57.176 56.400 -0.053 0.000 0.836 189 E CB -0.155 29.532 29.700 -0.022 0.000 0.763 189 E HN 0.387 nan 8.360 nan 0.000 0.491 190 Q N 1.312 121.020 119.800 -0.153 0.000 2.083 190 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 190 Q C 1.779 177.716 176.000 -0.104 0.000 0.969 190 Q CA 1.689 57.392 55.803 -0.168 0.000 0.838 190 Q CB 0.030 28.571 28.738 -0.328 0.000 0.900 190 Q HN 0.268 nan 8.270 nan 0.000 0.436 191 E N -0.909 119.234 120.200 -0.095 0.000 2.347 191 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 191 E C 0.949 177.523 176.600 -0.043 0.000 1.008 191 E CA 0.347 56.711 56.400 -0.060 0.000 0.852 191 E CB -0.049 29.619 29.700 -0.052 0.000 0.783 191 E HN 0.281 nan 8.360 nan 0.000 0.505 192 L N -0.111 121.086 121.223 -0.045 0.000 2.592 192 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 192 L C 1.520 178.375 176.870 -0.026 0.000 1.127 192 L CA 0.906 55.728 54.840 -0.030 0.000 0.884 192 L CB -0.011 42.032 42.059 -0.027 0.000 1.065 192 L HN -0.049 nan 8.230 nan 0.000 0.457 193 K N -0.747 119.634 120.400 -0.031 0.000 2.172 193 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 193 K C 1.791 178.379 176.600 -0.020 0.000 1.040 193 K CA 0.535 56.809 56.287 -0.023 0.000 0.974 193 K CB 0.078 32.563 32.500 -0.024 0.000 0.857 193 K HN 0.202 nan 8.250 nan 0.000 0.464 194 E N 0.808 120.993 120.200 -0.025 0.000 2.200 194 E HA -0.269 4.081 4.350 -0.000 0.000 0.211 194 E C 1.823 178.413 176.600 -0.016 0.000 1.048 194 E CA 1.836 58.223 56.400 -0.021 0.000 0.851 194 E CB -0.079 29.606 29.700 -0.026 0.000 0.747 194 E HN 0.351 nan 8.360 nan 0.000 0.462 195 I N 0.682 121.242 120.570 -0.017 0.000 2.233 195 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 195 I C 1.754 177.864 176.117 -0.010 0.000 1.093 195 I CA 1.030 62.322 61.300 -0.013 0.000 1.380 195 I CB -0.107 37.885 38.000 -0.014 0.000 1.067 195 I HN 0.068 nan 8.210 nan 0.000 0.413 196 D N 1.007 121.401 120.400 -0.010 0.000 2.392 196 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 196 D C 0.467 176.764 176.300 -0.006 0.000 1.003 196 D CA 0.827 54.822 54.000 -0.008 0.000 0.917 196 D CB 0.167 40.963 40.800 -0.007 0.000 0.890 196 D HN 0.515 nan 8.370 nan 0.000 0.532 211 P HA 0.240 nan 4.420 nan 0.000 0.251 211 P C 1.074 178.370 177.300 -0.006 0.000 1.223 211 P CA 0.442 63.538 63.100 -0.005 0.000 0.796 211 P CB 0.087 31.784 31.700 -0.005 0.000 1.068 212 L N -0.450 120.769 121.223 -0.008 0.000 2.291 212 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 212 L C 2.787 179.652 176.870 -0.009 0.000 1.120 212 L CA 0.879 55.714 54.840 -0.009 0.000 0.799 212 L CB -0.687 41.365 42.059 -0.013 0.000 0.925 212 L HN 0.007 nan 8.230 nan 0.000 0.446 213 Q N 0.651 120.447 119.800 -0.007 0.000 2.096 213 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 213 Q C 2.357 178.355 176.000 -0.004 0.000 0.982 213 Q CA 2.394 58.194 55.803 -0.006 0.000 0.850 213 Q CB -0.218 28.517 28.738 -0.005 0.000 0.901 213 Q HN 0.540 nan 8.270 nan 0.000 0.422 214 S N -0.798 114.900 115.700 -0.004 0.000 2.428 214 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 214 S C 1.906 176.504 174.600 -0.003 0.000 1.014 214 S CA 1.031 59.229 58.200 -0.003 0.000 0.957 214 S CB -0.267 62.931 63.200 -0.003 0.000 0.784 214 S HN 0.411 nan 8.310 nan 0.000 0.499 215 K N 0.652 121.049 120.400 -0.004 0.000 2.062 215 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 215 K C 2.165 178.762 176.600 -0.003 0.000 1.051 215 K CA 1.099 57.383 56.287 -0.004 0.000 0.941 215 K CB -0.340 32.156 32.500 -0.006 0.000 0.719 215 K HN 0.360 nan 8.250 nan 0.000 0.440 216 L N 1.766 122.986 121.223 -0.004 0.000 1.989 216 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 216 L C 1.550 178.419 176.870 -0.000 0.000 1.071 216 L CA 2.042 56.880 54.840 -0.003 0.000 0.749 216 L CB -0.526 41.530 42.059 -0.005 0.000 0.890 216 L HN 0.197 nan 8.230 nan 0.000 0.431 217 D N -0.088 120.312 120.400 -0.001 0.000 2.158 217 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 217 D C 2.151 178.451 176.300 0.001 0.000 0.995 217 D CA 1.580 55.580 54.000 0.000 0.000 0.846 217 D CB -0.193 40.607 40.800 -0.000 0.000 0.941 217 D HN 0.565 nan 8.370 nan 0.000 0.456 218 A N 1.285 124.105 122.820 -0.000 0.000 1.855 218 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 218 A C 2.081 179.665 177.584 0.001 0.000 1.191 218 A CA 1.247 53.284 52.037 0.000 0.000 0.613 218 A CB -0.214 18.786 19.000 -0.001 0.000 0.829 218 A HN 0.018 nan 8.150 nan 0.000 0.442 219 K N 0.172 120.572 120.400 0.001 0.000 2.103 219 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 219 K C 1.915 178.517 176.600 0.004 0.000 1.048 219 K CA 1.550 57.839 56.287 0.003 0.000 0.930 219 K CB -0.349 32.153 32.500 0.003 0.000 0.716 219 K HN 0.489 nan 8.250 nan 0.000 0.444 220 K N 0.434 120.837 120.400 0.005 0.000 2.097 220 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 220 K C 2.152 178.755 176.600 0.004 0.000 1.050 220 K CA 1.081 57.372 56.287 0.006 0.000 0.938 220 K CB -0.051 32.453 32.500 0.007 0.000 0.718 220 K HN 0.117 nan 8.250 nan 0.000 0.442 221 A N 1.452 124.273 122.820 0.003 0.000 1.898 221 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 221 A C 1.992 179.577 177.584 0.002 0.000 1.181 221 A CA 1.336 53.375 52.037 0.002 0.000 0.620 221 A CB -0.277 18.723 19.000 0.001 0.000 0.819 221 A HN 0.158 nan 8.150 nan 0.000 0.442 222 K N -0.689 119.712 120.400 0.002 0.000 2.057 222 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 222 K C 1.925 178.525 176.600 0.001 0.000 1.050 222 K CA 1.478 57.765 56.287 0.001 0.000 0.935 222 K CB -0.266 32.235 32.500 0.001 0.000 0.715 222 K HN 0.354 nan 8.250 nan 0.000 0.439 223 L N 1.024 122.248 121.223 0.003 0.000 2.046 223 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 223 L C 2.363 179.234 176.870 0.002 0.000 1.077 223 L CA 1.979 56.821 54.840 0.003 0.000 0.747 223 L CB -0.914 41.148 42.059 0.006 0.000 0.896 223 L HN 0.155 nan 8.230 nan 0.000 0.432 224 S N -0.605 115.097 115.700 0.003 0.000 2.372 224 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 224 S C 2.143 176.744 174.600 0.001 0.000 1.044 224 S CA 1.992 60.193 58.200 0.002 0.000 1.050 224 S CB -0.310 62.891 63.200 0.002 0.000 0.901 224 S HN 0.564 nan 8.310 nan 0.000 0.447 225 K N 0.227 120.627 120.400 0.001 0.000 2.097 225 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 225 K C 2.125 178.725 176.600 -0.001 0.000 1.049 225 K CA 1.468 57.755 56.287 -0.000 0.000 0.933 225 K CB -0.297 32.203 32.500 -0.000 0.000 0.717 225 K HN 0.425 nan 8.250 nan 0.000 0.442 226 L N 0.698 121.921 121.223 -0.001 0.000 2.156 226 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 226 L C 2.261 179.130 176.870 -0.001 0.000 1.095 226 L CA 0.733 55.573 54.840 -0.001 0.000 0.770 226 L CB -0.253 41.805 42.059 -0.001 0.000 0.914 226 L HN 0.113 nan 8.230 nan 0.000 0.439 227 E N 0.276 120.476 120.200 -0.001 0.000 2.072 227 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 227 E C 1.967 178.565 176.600 -0.002 0.000 0.985 227 E CA 0.922 57.321 56.400 -0.002 0.000 0.801 227 E CB 0.002 29.701 29.700 -0.001 0.000 0.750 227 E HN 0.474 nan 8.360 nan 0.000 0.452 228 E N 0.538 120.737 120.200 -0.001 0.000 2.077 228 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 228 E C 2.260 178.859 176.600 -0.002 0.000 0.989 228 E CA 0.611 57.010 56.400 -0.001 0.000 0.800 228 E CB 0.025 29.725 29.700 -0.001 0.000 0.746 228 E HN 0.173 nan 8.360 nan 0.000 0.452 229 L N 0.181 121.402 121.223 -0.002 0.000 2.056 229 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 229 L C 2.630 179.498 176.870 -0.003 0.000 1.078 229 L CA 0.880 55.719 54.840 -0.003 0.000 0.749 229 L CB -0.228 41.829 42.059 -0.003 0.000 0.901 229 L HN 0.064 nan 8.230 nan 0.000 0.433 230 S N -0.406 115.292 115.700 -0.003 0.000 2.368 230 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 230 S C 1.589 176.187 174.600 -0.004 0.000 1.029 230 S CA 1.606 59.804 58.200 -0.003 0.000 0.988 230 S CB -0.302 62.896 63.200 -0.004 0.000 0.838 230 S HN 0.464 nan 8.310 nan 0.000 0.462 231 D N 1.100 121.498 120.400 -0.003 0.000 2.123 231 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 231 D C 1.956 178.254 176.300 -0.004 0.000 0.992 231 D CA 1.204 55.202 54.000 -0.003 0.000 0.833 231 D CB -0.058 40.740 40.800 -0.003 0.000 0.954 231 D HN 0.273 nan 8.370 nan 0.000 0.455 232 K N -0.158 120.239 120.400 -0.004 0.000 2.097 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 232 K C 2.215 178.812 176.600 -0.005 0.000 1.050 232 K CA 0.824 57.109 56.287 -0.004 0.000 0.938 232 K CB -0.103 32.394 32.500 -0.004 0.000 0.718 232 K HN 0.239 nan 8.250 nan 0.000 0.442 233 I N 1.549 122.116 120.570 -0.005 0.000 2.208 233 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 233 I C 1.654 177.768 176.117 -0.005 0.000 1.097 233 I CA 1.247 62.544 61.300 -0.005 0.000 1.363 233 I CB -0.320 37.677 38.000 -0.005 0.000 1.051 233 I HN 0.216 nan 8.210 nan 0.000 0.413 234 D N 0.576 120.973 120.400 -0.005 0.000 2.084 234 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 234 D C 2.003 178.300 176.300 -0.005 0.000 0.990 234 D CA 1.170 55.167 54.000 -0.005 0.000 0.826 234 D CB -0.388 40.410 40.800 -0.004 0.000 0.971 234 D HN 0.371 nan 8.370 nan 0.000 0.453 235 E N 0.384 120.581 120.200 -0.005 0.000 2.070 235 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 235 E C 2.356 178.953 176.600 -0.006 0.000 1.004 235 E CA 0.715 57.112 56.400 -0.005 0.000 0.805 235 E CB -0.129 29.569 29.700 -0.004 0.000 0.744 235 E HN 0.217 nan 8.360 nan 0.000 0.451 236 L N 0.838 122.057 121.223 -0.007 0.000 1.994 236 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 236 L C 2.401 179.265 176.870 -0.010 0.000 1.071 236 L CA 1.265 56.099 54.840 -0.009 0.000 0.745 236 L CB -0.366 41.687 42.059 -0.009 0.000 0.892 236 L HN 0.122 nan 8.230 nan 0.000 0.431 237 D N -0.098 120.297 120.400 -0.009 0.000 2.149 237 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 237 D C 2.125 178.420 176.300 -0.008 0.000 0.990 237 D CA 1.517 55.512 54.000 -0.008 0.000 0.839 237 D CB 0.087 40.883 40.800 -0.007 0.000 0.948 237 D HN 0.356 nan 8.370 nan 0.000 0.460 238 A N 0.859 123.675 122.820 -0.007 0.000 1.873 238 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 238 A C 2.128 179.708 177.584 -0.007 0.000 1.186 238 A CA 1.461 53.495 52.037 -0.006 0.000 0.616 238 A CB -0.565 18.433 19.000 -0.004 0.000 0.823 238 A HN 0.163 nan 8.150 nan 0.000 0.442 239 E N -0.323 119.872 120.200 -0.008 0.000 2.097 239 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 239 E C 1.842 178.432 176.600 -0.016 0.000 1.000 239 E CA 1.487 57.881 56.400 -0.011 0.000 0.804 239 E CB -0.288 29.405 29.700 -0.012 0.000 0.740 239 E HN 0.701 nan 8.360 nan 0.000 0.454 240 I N 0.497 121.057 120.570 -0.016 0.000 2.315 240 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 240 I C 2.428 178.534 176.117 -0.017 0.000 1.117 240 I CA 0.784 62.072 61.300 -0.020 0.000 1.404 240 I CB -0.230 37.759 38.000 -0.019 0.000 1.071 240 I HN 0.107 nan 8.210 nan 0.000 0.419 241 A N 0.701 123.513 122.820 -0.012 0.000 1.930 241 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 241 A C 2.329 179.908 177.584 -0.008 0.000 1.175 241 A CA 1.421 53.453 52.037 -0.009 0.000 0.627 241 A CB -0.330 18.666 19.000 -0.007 0.000 0.815 241 A HN 0.293 nan 8.150 nan 0.000 0.443 242 K N -0.444 119.952 120.400 -0.007 0.000 2.062 242 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 242 K C 1.904 178.500 176.600 -0.007 0.000 1.051 242 K CA 1.112 57.397 56.287 -0.003 0.000 0.941 242 K CB -0.360 32.140 32.500 0.000 0.000 0.719 242 K HN 0.456 nan 8.250 nan 0.000 0.440 243 L N 1.106 122.318 121.223 -0.018 0.000 2.017 243 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 243 L C 2.295 179.146 176.870 -0.032 0.000 1.073 243 L CA 1.449 56.270 54.840 -0.033 0.000 0.745 243 L CB -0.396 41.634 42.059 -0.049 0.000 0.894 243 L HN 0.244 nan 8.230 nan 0.000 0.432 244 E N -0.229 119.956 120.200 -0.026 0.000 2.110 244 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 244 E C 1.766 178.359 176.600 -0.012 0.000 0.988 244 E CA 1.126 57.513 56.400 -0.022 0.000 0.804 244 E CB 0.038 29.727 29.700 -0.018 0.000 0.745 244 E HN 0.443 nan 8.360 nan 0.000 0.458 245 D N 0.353 120.749 120.400 -0.006 0.000 2.103 245 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 245 D C 2.121 178.426 176.300 0.009 0.000 0.978 245 D CA 1.217 55.218 54.000 0.002 0.000 0.829 245 D CB -0.099 40.703 40.800 0.004 0.000 0.981 245 D HN 0.341 nan 8.370 nan 0.000 0.464 246 Q N 0.357 120.164 119.800 0.012 0.000 2.230 246 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 246 Q C 2.228 178.247 176.000 0.032 0.000 0.963 246 Q CA 0.769 56.592 55.803 0.032 0.000 0.866 246 Q CB -0.367 28.402 28.738 0.052 0.000 0.931 246 Q HN 0.173 nan 8.270 nan 0.000 0.452 247 L N 1.341 122.564 121.223 -0.001 0.000 2.046 247 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 247 L C 2.395 179.268 176.870 0.004 0.000 1.077 247 L CA 1.790 56.623 54.840 -0.011 0.000 0.747 247 L CB -0.489 41.545 42.059 -0.041 0.000 0.896 247 L HN 0.109 nan 8.230 nan 0.000 0.432 248 K N 0.540 120.942 120.400 0.003 0.000 2.218 248 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 248 K C 0.766 177.375 176.600 0.014 0.000 1.046 248 K CA 0.951 57.242 56.287 0.006 0.000 0.933 248 K CB -0.422 32.080 32.500 0.003 0.000 0.728 248 K HN 0.423 nan 8.250 nan 0.000 0.454 249 A N 1.264 124.097 122.820 0.023 0.000 2.981 249 A HA 0.308 4.628 4.320 -0.000 0.000 0.280 249 A C -0.050 177.557 177.584 0.039 0.000 1.797 249 A CA 0.443 52.498 52.037 0.031 0.000 1.456 249 A CB -0.518 18.505 19.000 0.038 0.000 1.057 249 A HN 0.240 nan 8.150 nan 0.000 0.602 250 A N 2.264 125.101 122.820 0.029 0.000 2.786 250 A HA 0.656 4.975 4.320 -0.000 0.000 0.346 250 A C 0.158 177.759 177.584 0.028 0.000 1.265 250 A CA -0.451 51.605 52.037 0.032 0.000 0.858 250 A CB 0.207 19.220 19.000 0.021 0.000 1.118 250 A HN 0.636 nan 8.150 nan 0.000 0.482 251 E N 0.085 120.304 120.200 0.031 0.000 2.641 251 E HA 0.292 4.642 4.350 -0.000 0.000 0.201 251 E C -0.121 176.496 176.600 0.029 0.000 0.921 251 E CA 0.370 56.785 56.400 0.026 0.000 1.551 251 E CB 0.309 30.020 29.700 0.019 0.000 1.640 251 E HN 0.576 nan 8.360 nan 0.000 0.906 258 D N 2.227 122.715 120.400 0.148 0.000 2.178 258 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 258 D C 1.292 177.685 176.300 0.156 0.000 0.974 258 D CA 1.211 55.289 54.000 0.130 0.000 0.841 258 D CB 0.137 40.996 40.800 0.098 0.000 0.953 258 D HN 0.495 nan 8.370 nan 0.000 0.478 259 Y N -0.548 119.802 120.300 0.084 0.000 2.263 259 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 259 Y C 1.734 177.689 175.900 0.092 0.000 1.130 259 Y CA 1.097 59.240 58.100 0.070 0.000 1.179 259 Y CB -0.472 38.028 38.460 0.067 0.000 0.998 259 Y HN 0.030 nan 8.280 nan 0.000 0.532 260 F N 1.013 120.982 119.950 0.032 0.000 2.126 260 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 260 F C 2.269 178.010 175.800 -0.099 0.000 1.096 260 F CA 2.018 59.991 58.000 -0.046 0.000 1.255 260 F CB -0.440 38.574 39.000 0.023 0.000 0.997 260 F HN -0.096 nan 8.300 nan 0.000 0.479 261 K N 0.215 120.602 120.400 -0.022 0.000 2.020 261 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 261 K C 2.210 178.684 176.600 -0.210 0.000 1.050 261 K CA 2.147 58.369 56.287 -0.108 0.000 0.929 261 K CB -0.428 32.073 32.500 0.002 0.000 0.714 261 K HN 0.408 nan 8.250 nan 0.000 0.443 262 E N -0.507 119.571 120.200 -0.202 0.000 2.085 262 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 262 E C 1.980 178.373 176.600 -0.344 0.000 0.994 262 E CA 1.407 57.665 56.400 -0.237 0.000 0.801 262 E CB -0.264 29.307 29.700 -0.216 0.000 0.743 262 E HN 0.442 nan 8.360 nan 0.000 0.453 263 G N 1.203 109.695 108.800 -0.514 0.000 2.513 263 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 263 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 263 G C 1.540 176.208 174.900 -0.386 0.000 1.160 263 G CA 1.228 46.034 45.100 -0.490 0.000 0.767 263 G HN 0.246 nan 8.290 nan 0.000 0.571 264 L N -0.108 120.855 121.223 -0.434 0.000 2.056 264 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 264 L C 2.930 179.678 176.870 -0.203 0.000 1.078 264 L CA 1.299 55.945 54.840 -0.323 0.000 0.749 264 L CB -0.462 41.402 42.059 -0.325 0.000 0.901 264 L HN 0.281 nan 8.230 nan 0.000 0.433 265 E N 0.237 120.327 120.200 -0.183 0.000 2.058 265 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 265 E C 2.191 178.724 176.600 -0.111 0.000 0.997 265 E CA 1.317 57.644 56.400 -0.123 0.000 0.801 265 E CB -0.065 29.573 29.700 -0.104 0.000 0.746 265 E HN 0.373 nan 8.360 nan 0.000 0.450 266 K N 0.101 120.422 120.400 -0.133 0.000 2.044 266 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 266 K C 2.327 178.871 176.600 -0.094 0.000 1.049 266 K CA 1.853 58.076 56.287 -0.107 0.000 0.927 266 K CB -0.256 32.169 32.500 -0.125 0.000 0.713 266 K HN 0.137 nan 8.250 nan 0.000 0.443 267 T N 1.640 116.125 114.554 -0.115 0.000 2.812 267 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 267 T C 1.981 176.637 174.700 -0.074 0.000 1.042 267 T CA 0.937 62.981 62.100 -0.093 0.000 1.140 267 T CB -0.193 68.609 68.868 -0.111 0.000 0.870 267 T HN 0.122 nan 8.240 nan 0.000 0.445 268 I N 1.727 122.249 120.570 -0.080 0.000 2.118 268 I HA -0.249 3.920 4.170 -0.000 0.000 0.241 268 I C 3.043 179.131 176.117 -0.047 0.000 1.070 268 I CA 1.398 62.662 61.300 -0.060 0.000 1.327 268 I CB -0.641 37.323 38.000 -0.061 0.000 1.034 268 I HN 0.215 nan 8.210 nan 0.000 0.405 269 A N 0.773 123.563 122.820 -0.049 0.000 1.917 269 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 269 A C 2.546 180.110 177.584 -0.033 0.000 1.182 269 A CA 2.236 54.250 52.037 -0.038 0.000 0.633 269 A CB -0.960 18.017 19.000 -0.039 0.000 0.819 269 A HN 0.485 nan 8.150 nan 0.000 0.448 270 A N -0.338 122.460 122.820 -0.037 0.000 1.877 270 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 270 A C 2.115 179.684 177.584 -0.026 0.000 1.186 270 A CA 1.832 53.851 52.037 -0.030 0.000 0.620 270 A CB -0.409 18.571 19.000 -0.033 0.000 0.822 270 A HN 0.416 nan 8.150 nan 0.000 0.443 271 K N 0.038 120.420 120.400 -0.029 0.000 2.097 271 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 271 K C 1.936 178.524 176.600 -0.020 0.000 1.049 271 K CA 1.519 57.791 56.287 -0.024 0.000 0.933 271 K CB -0.314 32.170 32.500 -0.027 0.000 0.717 271 K HN 0.504 nan 8.250 nan 0.000 0.442 272 K N 0.513 120.899 120.400 -0.022 0.000 2.097 272 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 272 K C 2.192 178.783 176.600 -0.016 0.000 1.050 272 K CA 1.123 57.399 56.287 -0.019 0.000 0.938 272 K CB -0.094 32.395 32.500 -0.020 0.000 0.718 272 K HN 0.108 nan 8.250 nan 0.000 0.442 273 A N 1.207 124.017 122.820 -0.016 0.000 1.930 273 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 273 A C 1.995 179.572 177.584 -0.012 0.000 1.175 273 A CA 1.484 53.512 52.037 -0.013 0.000 0.627 273 A CB -0.356 18.636 19.000 -0.014 0.000 0.815 273 A HN 0.354 nan 8.150 nan 0.000 0.443 274 E N -0.650 119.542 120.200 -0.013 0.000 2.077 274 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 274 E C 1.893 178.487 176.600 -0.010 0.000 0.989 274 E CA 1.205 57.599 56.400 -0.011 0.000 0.800 274 E CB -0.178 29.515 29.700 -0.012 0.000 0.746 274 E HN 0.429 nan 8.360 nan 0.000 0.452 275 L N 1.774 122.990 121.223 -0.011 0.000 2.079 275 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 275 L C 2.161 179.026 176.870 -0.008 0.000 1.081 275 L CA 1.986 56.820 54.840 -0.009 0.000 0.752 275 L CB -0.517 41.536 42.059 -0.010 0.000 0.896 275 L HN 0.203 nan 8.230 nan 0.000 0.433 276 E N -0.552 119.643 120.200 -0.008 0.000 2.072 276 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 276 E C 2.141 178.738 176.600 -0.006 0.000 0.985 276 E CA 1.122 57.518 56.400 -0.007 0.000 0.801 276 E CB -0.007 29.689 29.700 -0.008 0.000 0.750 276 E HN 0.524 nan 8.360 nan 0.000 0.452 277 K N -0.430 119.966 120.400 -0.006 0.000 2.217 277 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 277 K C 1.993 178.590 176.600 -0.005 0.000 1.051 277 K CA 1.395 57.679 56.287 -0.005 0.000 0.952 277 K CB 0.132 32.629 32.500 -0.005 0.000 0.736 277 K HN 0.084 nan 8.250 nan 0.000 0.453 278 T N 0.584 115.134 114.554 -0.005 0.000 2.942 278 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 278 T C 1.392 176.089 174.700 -0.004 0.000 1.062 278 T CA 0.865 62.962 62.100 -0.005 0.000 1.139 278 T CB 0.062 68.927 68.868 -0.005 0.000 0.883 278 T HN 0.278 nan 8.240 nan 0.000 0.468 279 E N 0.934 121.131 120.200 -0.004 0.000 2.107 279 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 279 E C 2.506 179.104 176.600 -0.003 0.000 0.982 279 E CA 0.819 57.217 56.400 -0.004 0.000 0.809 279 E CB -0.104 29.593 29.700 -0.004 0.000 0.756 279 E HN 0.439 nan 8.360 nan 0.000 0.459 280 A N 1.472 124.290 122.820 -0.003 0.000 1.898 280 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 280 A C 1.959 179.542 177.584 -0.002 0.000 1.181 280 A CA 1.422 53.457 52.037 -0.003 0.000 0.620 280 A CB -0.405 18.593 19.000 -0.003 0.000 0.819 280 A HN 0.165 nan 8.150 nan 0.000 0.442 281 D N -0.389 120.009 120.400 -0.003 0.000 2.158 281 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 281 D C 1.829 178.128 176.300 -0.002 0.000 0.995 281 D CA 1.663 55.662 54.000 -0.002 0.000 0.846 281 D CB -0.041 40.757 40.800 -0.003 0.000 0.941 281 D HN 0.371 nan 8.370 nan 0.000 0.456 282 L N 1.089 122.311 121.223 -0.002 0.000 2.068 282 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 282 L C 2.313 179.182 176.870 -0.002 0.000 1.076 282 L CA 1.580 56.419 54.840 -0.002 0.000 0.753 282 L CB -0.461 41.597 42.059 -0.003 0.000 0.910 282 L HN -0.212 nan 8.230 nan 0.000 0.439 283 K N -0.380 120.019 120.400 -0.002 0.000 2.103 283 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 283 K C 2.277 178.877 176.600 -0.001 0.000 1.048 283 K CA 1.682 57.969 56.287 -0.001 0.000 0.930 283 K CB -0.079 32.420 32.500 -0.001 0.000 0.716 283 K HN 0.319 nan 8.250 nan 0.000 0.444 284 K N -0.043 120.356 120.400 -0.001 0.000 2.001 284 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 284 K C 1.964 178.563 176.600 -0.001 0.000 1.048 284 K CA 1.211 57.497 56.287 -0.001 0.000 0.932 284 K CB -0.203 32.296 32.500 -0.001 0.000 0.715 284 K HN 0.171 nan 8.250 nan 0.000 0.437 285 A N 0.835 123.654 122.820 -0.001 0.000 2.076 285 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 285 A C 2.005 179.588 177.584 -0.001 0.000 1.160 285 A CA 1.265 53.301 52.037 -0.001 0.000 0.653 285 A CB -0.467 18.532 19.000 -0.001 0.000 0.801 285 A HN 0.249 nan 8.150 nan 0.000 0.455 286 V N 0.491 120.404 119.914 -0.002 0.000 3.444 286 V HA -0.064 4.056 4.120 -0.000 0.000 0.271 286 V C -0.106 175.987 176.094 -0.002 0.000 1.188 286 V CA 1.119 63.417 62.300 -0.002 0.000 1.168 286 V CB -1.230 30.592 31.823 -0.002 0.000 0.810 286 V HN 0.725 nan 8.190 nan 0.000 0.500 287 N N 1.022 119.721 118.700 -0.002 0.000 2.804 287 N HA 0.402 5.142 4.740 -0.000 0.000 0.251 287 N C -0.781 174.728 175.510 -0.001 0.000 1.250 287 N CA -0.349 52.700 53.050 -0.002 0.000 0.820 287 N CB 1.000 39.486 38.487 -0.001 0.000 1.156 287 N HN 0.171 nan 8.380 nan 0.000 0.512 288 E N 0.000 120.199 120.200 -0.002 0.000 2.725 288 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 288 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 288 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440