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 2v9j_1_B DATA FIRST_RESID 190 DATA SEQUENCE GQEMYAFRSE ERFKSPPILP PHLLQVILNK DTNXXXXXXX XXXPNHVMLN DATA SEQUENCE HLYALSIKDS VMVLSATHRY KKKYVTTLLY KPI 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 190 G HA2 0.000 nan 3.960 nan 0.000 0.244 190 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 190 G C 0.000 174.910 174.900 0.016 0.000 0.946 190 G CA 0.000 45.109 45.100 0.014 0.000 0.502 191 Q N 1.183 121.001 119.800 0.029 0.000 2.540 191 Q HA 0.213 4.554 4.340 0.001 0.000 0.256 191 Q C 1.000 177.010 176.000 0.018 0.000 1.084 191 Q CA -0.073 55.754 55.803 0.040 0.000 0.956 191 Q CB 0.825 29.609 28.738 0.077 0.000 1.303 191 Q HN 0.669 nan 8.270 nan 0.000 0.509 192 E N 2.527 122.724 120.200 -0.006 0.000 2.391 192 E HA 0.090 4.440 4.350 0.001 0.000 0.255 192 E C -0.650 175.892 176.600 -0.096 0.000 1.187 192 E CA 0.194 56.536 56.400 -0.098 0.000 0.941 192 E CB 0.656 30.232 29.700 -0.206 0.000 1.010 192 E HN 0.565 nan 8.360 nan 0.000 0.458 193 M N 0.937 120.428 119.600 -0.182 0.000 2.598 193 M HA 0.365 4.845 4.480 0.001 0.000 0.317 193 M C -1.251 174.881 176.300 -0.280 0.000 1.179 193 M CA -0.892 54.358 55.300 -0.083 0.000 0.936 193 M CB 1.738 34.337 32.600 -0.002 0.000 1.713 193 M HN 0.459 nan 8.290 nan 0.000 0.460 194 Y N 0.040 120.310 120.300 -0.050 0.000 2.446 194 Y HA 0.655 5.206 4.550 0.001 0.000 0.338 194 Y C 0.045 175.819 175.900 -0.211 0.000 1.055 194 Y CA -0.981 57.011 58.100 -0.179 0.000 1.101 194 Y CB 1.798 40.087 38.460 -0.284 0.000 1.221 194 Y HN 0.693 nan 8.280 nan 0.000 0.460 195 A N 3.365 126.090 122.820 -0.159 0.000 2.267 195 A HA 0.663 4.984 4.320 0.001 0.000 0.315 195 A C -1.549 175.896 177.584 -0.231 0.000 1.297 195 A CA -0.520 51.452 52.037 -0.108 0.000 0.865 195 A CB -0.427 18.541 19.000 -0.052 0.000 1.165 195 A HN 0.606 nan 8.150 nan 0.000 0.513 196 F N 2.299 122.292 119.950 0.072 0.000 2.350 196 F HA 0.407 4.934 4.527 0.001 0.000 0.365 196 F C 1.023 176.849 175.800 0.043 0.000 1.122 196 F CA 0.036 58.068 58.000 0.053 0.000 1.139 196 F CB 1.050 40.075 39.000 0.041 0.000 1.220 196 F HN 0.500 nan 8.300 nan 0.000 0.499 197 R N 1.500 122.094 120.500 0.156 0.000 2.346 197 R HA 0.235 4.576 4.340 0.001 0.000 0.311 197 R C 1.240 177.604 176.300 0.108 0.000 0.983 197 R CA -0.256 55.909 56.100 0.109 0.000 0.880 197 R CB 1.778 32.117 30.300 0.064 0.000 1.100 197 R HN 0.743 nan 8.270 nan 0.000 0.453 198 S N 2.773 118.534 115.700 0.102 0.000 2.378 198 S HA -0.214 4.256 4.470 0.001 0.000 0.221 198 S C 0.192 174.838 174.600 0.077 0.000 1.037 198 S CA 1.770 60.024 58.200 0.090 0.000 1.069 198 S CB -0.112 63.148 63.200 0.100 0.000 1.006 198 S HN 0.761 nan 8.310 nan 0.000 0.423 199 E N -0.213 120.041 120.200 0.090 0.000 9.124 199 E HA -0.189 4.161 4.350 0.001 0.000 0.465 199 E C 0.082 176.712 176.600 0.050 0.000 1.360 199 E CA 0.790 57.237 56.400 0.079 0.000 2.361 199 E CB -0.719 29.018 29.700 0.061 0.000 1.026 199 E HN 0.623 nan 8.360 nan 0.000 0.374 200 E N -0.329 119.896 120.200 0.042 0.000 3.611 200 E HA -0.452 3.899 4.350 0.001 0.000 0.285 200 E C 1.020 177.574 176.600 -0.076 0.000 1.520 200 E CA 1.498 57.897 56.400 -0.002 0.000 2.203 200 E CB -0.440 29.247 29.700 -0.021 0.000 2.008 200 E HN 0.809 nan 8.360 nan 0.000 0.455 201 R N -0.836 119.551 120.500 -0.187 0.000 2.458 201 R HA -0.297 4.043 4.340 0.001 0.000 0.153 201 R C 1.000 176.909 176.300 -0.653 0.000 0.893 201 R CA 2.807 58.633 56.100 -0.458 0.000 1.817 201 R CB -1.466 28.462 30.300 -0.620 0.000 0.994 201 R HN 0.406 nan 8.270 nan 0.000 0.638 202 F N 1.236 121.193 119.950 0.011 0.000 2.925 202 F HA 0.240 4.767 4.527 0.001 0.000 0.302 202 F C 1.277 177.082 175.800 0.009 0.000 1.189 202 F CA -0.428 57.578 58.000 0.010 0.000 1.346 202 F CB 0.799 39.805 39.000 0.010 0.000 0.954 202 F HN 0.043 nan 8.300 nan 0.000 0.506 203 K N 0.384 120.824 120.400 0.066 0.000 1.974 203 K HA -0.002 4.319 4.320 0.001 0.000 0.211 203 K C 0.695 177.324 176.600 0.048 0.000 1.039 203 K CA 1.151 57.467 56.287 0.048 0.000 0.947 203 K CB -1.318 31.188 32.500 0.010 0.000 0.735 203 K HN 0.165 nan 8.250 nan 0.000 0.441 204 S N 1.315 117.031 115.700 0.027 0.000 2.617 204 S HA 0.570 5.040 4.470 0.001 0.000 0.283 204 S C -2.656 171.971 174.600 0.045 0.000 1.189 204 S CA -1.754 56.464 58.200 0.029 0.000 1.036 204 S CB 1.199 64.405 63.200 0.011 0.000 1.014 204 S HN 0.009 nan 8.310 nan 0.000 0.522 205 P HA 0.232 nan 4.420 nan 0.000 0.268 205 P C -2.243 175.083 177.300 0.043 0.000 1.208 205 P CA -0.877 62.263 63.100 0.066 0.000 0.777 205 P CB -0.589 31.140 31.700 0.050 0.000 0.875 206 P HA 0.027 nan 4.420 nan 0.000 0.265 206 P C 0.020 177.330 177.300 0.016 0.000 1.187 206 P CA 0.176 63.293 63.100 0.028 0.000 0.766 206 P CB 0.186 31.913 31.700 0.046 0.000 0.820 207 I N -0.165 120.407 120.570 0.004 0.000 2.779 207 I HA 0.039 4.210 4.170 0.001 0.000 0.285 207 I C 1.619 177.735 176.117 -0.002 0.000 1.134 207 I CA -0.688 60.611 61.300 -0.002 0.000 1.398 207 I CB 0.046 38.041 38.000 -0.008 0.000 1.404 207 I HN 0.152 nan 8.210 nan 0.000 0.587 208 L N 5.049 126.267 121.223 -0.009 0.000 1.909 208 L HA 0.176 4.517 4.340 0.001 0.000 0.216 208 L C -1.483 175.378 176.870 -0.015 0.000 1.097 208 L CA 1.179 56.010 54.840 -0.015 0.000 0.777 208 L CB -1.589 40.455 42.059 -0.025 0.000 0.887 208 L HN 0.583 nan 8.230 nan 0.000 0.432 209 P HA -0.021 nan 4.420 nan 0.000 0.243 209 P C -2.076 175.216 177.300 -0.013 0.000 1.134 209 P CA -0.263 62.818 63.100 -0.033 0.000 1.109 209 P CB -0.282 31.386 31.700 -0.054 0.000 1.140 210 P HA -0.074 nan 4.420 nan 0.000 0.210 210 P C 0.660 178.021 177.300 0.103 0.000 1.192 210 P CA 1.334 64.467 63.100 0.055 0.000 0.913 210 P CB 0.274 32.013 31.700 0.065 0.000 0.774 211 H N -3.271 115.808 119.070 0.016 0.000 3.427 211 H HA 0.366 4.923 4.556 0.001 0.000 0.262 211 H C -0.563 174.763 175.328 -0.003 0.000 1.148 211 H CA -0.261 55.802 56.048 0.025 0.000 1.048 211 H CB -0.139 29.674 29.762 0.085 0.000 2.325 211 H HN -0.103 nan 8.280 nan 0.000 0.768 212 L N 2.503 123.757 121.223 0.052 0.000 2.257 212 L HA 0.369 4.710 4.340 0.001 0.000 0.290 212 L C -0.601 176.260 176.870 -0.015 0.000 1.044 212 L CA -0.697 54.139 54.840 -0.007 0.000 0.810 212 L CB 0.746 42.743 42.059 -0.104 0.000 1.193 212 L HN 0.188 nan 8.230 nan 0.000 0.425 213 L N 4.504 125.744 121.223 0.030 0.000 2.367 213 L HA 0.117 4.458 4.340 0.001 0.000 0.275 213 L C 1.209 178.123 176.870 0.074 0.000 1.129 213 L CA 0.181 55.045 54.840 0.040 0.000 0.839 213 L CB 1.080 43.164 42.059 0.042 0.000 1.133 213 L HN 0.702 nan 8.230 nan 0.000 0.453 214 Q N 3.043 122.861 119.800 0.029 0.000 2.079 214 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 214 Q C 0.131 176.172 176.000 0.069 0.000 0.974 214 Q CA 0.962 56.777 55.803 0.019 0.000 0.840 214 Q CB 0.474 29.210 28.738 -0.003 0.000 0.898 214 Q HN 0.619 nan 8.270 nan 0.000 0.430 215 V N -0.953 119.004 119.914 0.073 0.000 2.735 215 V HA 0.543 4.664 4.120 0.001 0.000 0.310 215 V C -0.637 175.494 176.094 0.062 0.000 1.061 215 V CA -1.066 61.281 62.300 0.078 0.000 0.913 215 V CB 2.058 33.903 31.823 0.036 0.000 1.005 215 V HN 0.030 nan 8.190 nan 0.000 0.428 216 I N 4.844 125.443 120.570 0.048 0.000 2.439 216 I HA 0.369 4.539 4.170 0.001 0.000 0.283 216 I C -0.570 175.535 176.117 -0.019 0.000 1.023 216 I CA -0.561 60.726 61.300 -0.022 0.000 1.100 216 I CB 1.710 39.635 38.000 -0.125 0.000 1.238 216 I HN 0.503 nan 8.210 nan 0.000 0.445 217 L N 6.596 127.808 121.223 -0.019 0.000 2.315 217 L HA 0.270 4.610 4.340 0.001 0.000 0.283 217 L C 0.188 177.044 176.870 -0.023 0.000 1.089 217 L CA 0.180 55.011 54.840 -0.014 0.000 0.833 217 L CB 0.410 42.463 42.059 -0.010 0.000 1.170 217 L HN 0.505 nan 8.230 nan 0.000 0.442 218 N N 3.046 121.735 118.700 -0.019 0.000 2.806 218 N HA 0.055 4.795 4.740 0.001 0.000 0.315 218 N C 0.805 176.311 175.510 -0.007 0.000 1.738 218 N CA -0.200 52.839 53.050 -0.019 0.000 0.993 218 N CB 0.911 39.383 38.487 -0.025 0.000 1.324 218 N HN 0.459 nan 8.380 nan 0.000 0.493 219 K N 1.224 121.621 120.400 -0.005 0.000 1.964 219 K HA -0.082 4.239 4.320 0.001 0.000 0.218 219 K C 0.227 176.826 176.600 -0.001 0.000 1.043 219 K CA 2.022 58.309 56.287 -0.001 0.000 0.966 219 K CB 0.092 32.592 32.500 -0.001 0.000 0.739 219 K HN 0.083 nan 8.250 nan 0.000 0.443 220 D N -1.597 118.801 120.400 -0.004 0.000 2.673 220 D HA -0.217 4.424 4.640 0.001 0.000 0.186 220 D C -0.557 175.743 176.300 -0.001 0.000 1.079 220 D CA 1.883 55.881 54.000 -0.004 0.000 1.050 220 D CB -1.443 39.354 40.800 -0.005 0.000 1.118 220 D HN 0.557 nan 8.370 nan 0.000 0.426 221 T N -0.409 114.146 114.554 0.001 0.000 4.393 221 T HA -0.222 4.128 4.350 0.001 0.000 0.334 221 T C 0.079 174.782 174.700 0.004 0.000 0.761 221 T CA 0.890 62.991 62.100 0.002 0.000 1.979 221 T CB -1.749 67.119 68.868 0.001 0.000 1.898 221 T HN 0.467 nan 8.240 nan 0.000 0.941 234 N N -0.576 117.982 118.700 -0.237 0.000 2.417 234 N HA 0.353 5.094 4.740 0.001 0.000 0.300 234 N C 0.832 176.211 175.510 -0.219 0.000 1.102 234 N CA -0.427 52.422 53.050 -0.336 0.000 0.886 234 N CB 1.026 39.371 38.487 -0.236 0.000 1.203 234 N HN 0.146 nan 8.380 nan 0.000 0.496 235 H N -0.107 118.929 119.070 -0.057 0.000 2.428 235 H HA 0.075 4.631 4.556 0.001 0.000 0.323 235 H C 0.856 176.191 175.328 0.012 0.000 1.091 235 H CA 0.164 56.183 56.048 -0.048 0.000 1.501 235 H CB -0.056 29.650 29.762 -0.094 0.000 1.508 235 H HN 0.209 nan 8.280 nan 0.000 0.608 236 V N 3.714 123.734 119.914 0.178 0.000 3.415 236 V HA 0.004 4.124 4.120 0.001 0.000 0.325 236 V C 1.197 177.394 176.094 0.172 0.000 1.313 236 V CA 0.182 62.578 62.300 0.160 0.000 1.228 236 V CB -1.024 30.884 31.823 0.142 0.000 1.131 236 V HN 0.457 nan 8.190 nan 0.000 0.433 237 M N -1.551 118.133 119.600 0.140 0.000 2.561 237 M HA 0.276 4.757 4.480 0.001 0.000 0.238 237 M C 0.458 176.936 176.300 0.297 0.000 1.131 237 M CA 0.463 55.880 55.300 0.195 0.000 1.046 237 M CB -0.239 32.458 32.600 0.162 0.000 1.532 237 M HN 0.101 nan 8.290 nan 0.000 0.497 238 L N 3.246 124.593 121.223 0.207 0.000 2.525 238 L HA -0.021 4.320 4.340 0.001 0.000 0.278 238 L C 0.340 177.239 176.870 0.048 0.000 1.218 238 L CA 0.448 55.357 54.840 0.116 0.000 0.878 238 L CB -0.125 42.007 42.059 0.121 0.000 1.127 238 L HN 0.515 nan 8.230 nan 0.000 0.492 239 N N -0.537 118.045 118.700 -0.195 0.000 2.936 239 N HA -0.207 4.534 4.740 0.001 0.000 0.236 239 N C -0.122 175.260 175.510 -0.214 0.000 0.930 239 N CA 1.014 53.854 53.050 -0.349 0.000 0.966 239 N CB -1.250 37.108 38.487 -0.215 0.000 1.090 239 N HN 0.599 nan 8.380 nan 0.000 0.592 240 H N 0.067 119.140 119.070 0.005 0.000 2.525 240 H HA 0.323 4.880 4.556 0.001 0.000 0.339 240 H C 0.237 175.590 175.328 0.043 0.000 1.109 240 H CA -0.540 55.516 56.048 0.014 0.000 1.352 240 H CB 1.092 30.853 29.762 -0.001 0.000 1.461 240 H HN 0.066 nan 8.280 nan 0.000 0.533 241 L N 3.811 125.060 121.223 0.044 0.000 2.367 241 L HA 0.146 4.487 4.340 0.001 0.000 0.275 241 L C -1.226 175.552 176.870 -0.153 0.000 1.129 241 L CA 0.103 54.959 54.840 0.028 0.000 0.839 241 L CB -0.181 41.880 42.059 0.004 0.000 1.133 241 L HN 0.396 nan 8.230 nan 0.000 0.453 242 Y N 3.492 123.816 120.300 0.041 0.000 2.536 242 Y HA 0.812 5.363 4.550 0.002 0.000 0.347 242 Y C 0.072 175.972 175.900 -0.000 0.000 1.000 242 Y CA -0.458 57.654 58.100 0.020 0.000 1.051 242 Y CB 2.083 40.552 38.460 0.016 0.000 1.259 242 Y HN 0.730 nan 8.280 nan 0.000 0.468 243 A N 2.349 125.247 122.820 0.131 0.000 2.539 243 A HA 0.803 5.124 4.320 0.001 0.000 0.296 243 A C -1.678 175.929 177.584 0.038 0.000 1.073 243 A CA -0.792 51.275 52.037 0.049 0.000 0.700 243 A CB 1.200 20.205 19.000 0.008 0.000 1.296 243 A HN 0.716 nan 8.150 nan 0.000 0.405 244 L N 1.149 122.367 121.223 -0.008 0.000 2.399 244 L HA 0.384 4.725 4.340 0.001 0.000 0.265 244 L C 0.669 177.530 176.870 -0.016 0.000 1.089 244 L CA -0.712 54.121 54.840 -0.012 0.000 0.802 244 L CB 1.417 43.454 42.059 -0.037 0.000 1.180 244 L HN 0.770 nan 8.230 nan 0.000 0.454 245 S N 1.650 117.348 115.700 -0.004 0.000 2.558 245 S HA 0.116 4.587 4.470 0.001 0.000 0.293 245 S C 0.121 174.715 174.600 -0.011 0.000 1.292 245 S CA -0.364 57.833 58.200 -0.004 0.000 1.063 245 S CB -0.075 63.127 63.200 0.003 0.000 0.831 245 S HN 0.278 nan 8.310 nan 0.000 0.499 246 I N 3.141 123.705 120.570 -0.010 0.000 2.662 246 I HA 0.020 4.191 4.170 0.001 0.000 0.285 246 I C 0.738 176.856 176.117 0.001 0.000 1.161 246 I CA 0.834 62.129 61.300 -0.009 0.000 1.415 246 I CB 0.098 38.094 38.000 -0.006 0.000 1.385 246 I HN 0.413 nan 8.210 nan 0.000 0.552 247 K N 5.028 125.433 120.400 0.007 0.000 2.507 247 K HA 0.166 4.487 4.320 0.001 0.000 0.252 247 K C -0.649 175.966 176.600 0.025 0.000 0.943 247 K CA -0.721 55.576 56.287 0.017 0.000 0.808 247 K CB 1.413 33.927 32.500 0.023 0.000 1.142 247 K HN 0.533 nan 8.250 nan 0.000 0.426 248 D N 1.933 122.346 120.400 0.022 0.000 2.689 248 D HA -0.180 4.460 4.640 0.001 0.000 0.237 248 D C -0.691 175.625 176.300 0.026 0.000 1.148 248 D CA 1.643 55.657 54.000 0.024 0.000 0.656 248 D CB -1.002 39.815 40.800 0.028 0.000 1.050 248 D HN 0.684 nan 8.370 nan 0.000 0.426 249 S N -2.745 112.967 115.700 0.020 0.000 3.382 249 S HA -0.215 4.256 4.470 0.001 0.000 0.293 249 S C 0.028 174.643 174.600 0.024 0.000 1.262 249 S CA 0.632 58.843 58.200 0.019 0.000 0.969 249 S CB -1.177 62.035 63.200 0.019 0.000 1.136 249 S HN 0.805 nan 8.310 nan 0.000 0.635 250 V N 1.938 121.868 119.914 0.026 0.000 2.495 250 V HA 0.629 4.750 4.120 0.001 0.000 0.298 250 V C -0.118 175.968 176.094 -0.013 0.000 1.031 250 V CA -0.784 61.534 62.300 0.030 0.000 0.871 250 V CB 1.748 33.620 31.823 0.082 0.000 0.988 250 V HN 0.414 nan 8.190 nan 0.000 0.432 251 M N 6.289 125.871 119.600 -0.030 0.000 2.157 251 M HA 0.472 4.952 4.480 0.001 0.000 0.354 251 M C -1.080 175.120 176.300 -0.166 0.000 1.170 251 M CA -0.536 54.722 55.300 -0.069 0.000 1.060 251 M CB 1.629 34.206 32.600 -0.038 0.000 1.615 251 M HN 0.461 nan 8.290 nan 0.000 0.460 252 V N 6.189 125.970 119.914 -0.222 0.000 2.326 252 V HA 0.431 4.552 4.120 0.001 0.000 0.281 252 V C -0.191 175.799 176.094 -0.174 0.000 1.015 252 V CA -0.572 61.507 62.300 -0.369 0.000 0.823 252 V CB 1.046 32.519 31.823 -0.584 0.000 1.009 252 V HN 0.745 nan 8.190 nan 0.000 0.436 253 L N 3.588 124.743 121.223 -0.114 0.000 2.334 253 L HA 0.845 5.185 4.340 0.001 0.000 0.275 253 L C 0.186 177.068 176.870 0.020 0.000 1.036 253 L CA -0.103 54.725 54.840 -0.019 0.000 0.807 253 L CB 1.961 44.021 42.059 0.002 0.000 1.231 253 L HN 0.703 nan 8.230 nan 0.000 0.438 254 S N 1.647 117.399 115.700 0.086 0.000 2.550 254 S HA 0.917 5.388 4.470 0.001 0.000 0.270 254 S C -1.538 173.180 174.600 0.197 0.000 1.145 254 S CA -0.088 58.183 58.200 0.119 0.000 0.852 254 S CB 2.086 65.339 63.200 0.088 0.000 1.119 254 S HN 0.932 nan 8.310 nan 0.000 0.465 255 A N 1.893 124.825 122.820 0.187 0.000 2.597 255 A HA 0.734 5.054 4.320 0.001 0.000 0.292 255 A C -0.873 176.797 177.584 0.145 0.000 1.057 255 A CA -0.686 51.471 52.037 0.199 0.000 0.674 255 A CB 1.346 20.470 19.000 0.207 0.000 1.278 255 A HN 0.770 nan 8.150 nan 0.000 0.416 256 T N 1.722 116.306 114.554 0.050 0.000 2.794 256 T HA 0.671 5.021 4.350 0.001 0.000 0.280 256 T C -0.673 173.992 174.700 -0.059 0.000 0.987 256 T CA 0.118 62.260 62.100 0.070 0.000 0.993 256 T CB 0.536 69.446 68.868 0.070 0.000 0.939 256 T HN 0.636 nan 8.240 nan 0.000 0.449 257 H N 0.741 119.894 119.070 0.138 0.000 2.797 257 H HA 0.701 5.257 4.556 0.001 0.000 0.362 257 H C -0.064 175.315 175.328 0.085 0.000 1.183 257 H CA -0.930 55.185 56.048 0.111 0.000 1.197 257 H CB 1.391 31.196 29.762 0.073 0.000 1.835 257 H HN 0.349 nan 8.280 nan 0.000 0.567 258 R N 1.595 122.180 120.500 0.143 0.000 2.534 258 R HA 0.300 4.641 4.340 0.001 0.000 0.301 258 R C -1.827 174.471 176.300 -0.003 0.000 0.961 258 R CA -0.813 55.218 56.100 -0.115 0.000 0.871 258 R CB 0.926 31.099 30.300 -0.211 0.000 1.170 258 R HN 0.673 nan 8.270 nan 0.000 0.446 259 Y N 5.712 125.907 120.300 -0.175 0.000 2.345 259 Y HA 0.236 4.787 4.550 0.001 0.000 0.331 259 Y C 0.186 175.998 175.900 -0.147 0.000 0.959 259 Y CA -0.175 57.858 58.100 -0.113 0.000 1.204 259 Y CB 0.837 39.256 38.460 -0.068 0.000 1.135 259 Y HN 0.904 nan 8.280 nan 0.000 0.477 260 K N 1.860 121.952 120.400 -0.514 0.000 2.331 260 K HA -0.327 3.993 4.320 0.001 0.000 0.159 260 K C 0.374 176.816 176.600 -0.263 0.000 0.830 260 K CA 2.168 58.220 56.287 -0.392 0.000 0.383 260 K CB -0.738 31.494 32.500 -0.446 0.000 0.742 260 K HN 0.521 nan 8.250 nan 0.000 0.782 261 K N 1.547 121.834 120.400 -0.190 0.000 2.373 261 K HA 0.155 4.475 4.320 0.001 0.000 0.202 261 K C -0.273 176.239 176.600 -0.147 0.000 1.025 261 K CA 0.305 56.516 56.287 -0.127 0.000 1.115 261 K CB 0.704 33.194 32.500 -0.017 0.000 0.858 261 K HN 0.185 nan 8.250 nan 0.000 0.525 262 K N 0.772 121.041 120.400 -0.217 0.000 2.207 262 K HA 0.358 4.678 4.320 0.001 0.000 0.255 262 K C -0.645 175.788 176.600 -0.279 0.000 0.941 262 K CA -0.748 55.489 56.287 -0.083 0.000 0.825 262 K CB 1.261 33.797 32.500 0.059 0.000 1.119 262 K HN -0.151 nan 8.250 nan 0.000 0.430 263 Y N -0.311 120.037 120.300 0.080 0.000 2.376 263 Y HA 0.459 5.010 4.550 0.001 0.000 0.340 263 Y C -0.149 175.794 175.900 0.072 0.000 0.965 263 Y CA -1.027 57.120 58.100 0.078 0.000 1.078 263 Y CB 2.184 40.675 38.460 0.052 0.000 1.193 263 Y HN 0.212 nan 8.280 nan 0.000 0.452 264 V N 2.851 122.890 119.914 0.209 0.000 2.638 264 V HA 0.545 4.666 4.120 0.001 0.000 0.306 264 V C -0.749 175.438 176.094 0.154 0.000 1.052 264 V CA -0.386 62.003 62.300 0.149 0.000 0.885 264 V CB 2.127 34.011 31.823 0.101 0.000 0.999 264 V HN 0.845 nan 8.190 nan 0.000 0.424 265 T N 5.103 119.725 114.554 0.113 0.000 2.733 265 T HA 0.413 4.764 4.350 0.001 0.000 0.294 265 T C -0.091 174.667 174.700 0.097 0.000 0.956 265 T CA -0.037 62.121 62.100 0.097 0.000 0.987 265 T CB 0.696 69.593 68.868 0.047 0.000 0.920 265 T HN 0.809 nan 8.240 nan 0.000 0.470 266 T N 4.725 119.352 114.554 0.121 0.000 2.795 266 T HA 0.561 4.911 4.350 0.001 0.000 0.282 266 T C -0.394 174.367 174.700 0.101 0.000 0.980 266 T CA -0.644 61.519 62.100 0.104 0.000 1.012 266 T CB 0.658 69.586 68.868 0.100 0.000 0.936 266 T HN 0.194 nan 8.240 nan 0.000 0.457 267 L N 3.484 124.771 121.223 0.106 0.000 2.322 267 L HA 0.606 4.947 4.340 0.001 0.000 0.281 267 L C -0.693 176.259 176.870 0.137 0.000 1.014 267 L CA -0.687 54.220 54.840 0.112 0.000 0.815 267 L CB 1.562 43.725 42.059 0.174 0.000 1.247 267 L HN 0.442 nan 8.230 nan 0.000 0.421 268 L N 3.663 124.928 121.223 0.070 0.000 2.305 268 L HA 0.520 4.860 4.340 0.001 0.000 0.284 268 L C -1.337 175.551 176.870 0.031 0.000 1.013 268 L CA -0.110 54.785 54.840 0.091 0.000 0.819 268 L CB 0.817 42.906 42.059 0.050 0.000 1.227 268 L HN 0.331 nan 8.230 nan 0.000 0.417 269 Y N 4.874 125.186 120.300 0.020 0.000 2.341 269 Y HA 0.555 5.105 4.550 0.001 0.000 0.340 269 Y C 0.112 176.021 175.900 0.014 0.000 0.997 269 Y CA -0.239 57.872 58.100 0.018 0.000 1.149 269 Y CB 1.153 39.622 38.460 0.014 0.000 1.171 269 Y HN 0.455 nan 8.280 nan 0.000 0.494 270 K N 5.773 126.229 120.400 0.095 0.000 2.535 270 K HA 0.442 4.763 4.320 0.001 0.000 0.250 270 K C -3.142 173.484 176.600 0.044 0.000 0.948 270 K CA -2.064 54.259 56.287 0.060 0.000 0.796 270 K CB 2.059 34.575 32.500 0.028 0.000 1.216 270 K HN 0.278 nan 8.250 nan 0.000 0.432 271 P HA 0.172 nan 4.420 nan 0.000 0.272 271 P C -0.237 177.076 177.300 0.021 0.000 1.240 271 P CA -0.229 62.892 63.100 0.035 0.000 0.791 271 P CB 0.695 32.415 31.700 0.032 0.000 0.978 272 I N 0.000 120.580 120.570 0.016 0.000 2.984 272 I HA 0.000 4.171 4.170 0.001 0.000 0.288 272 I CA 0.000 61.306 61.300 0.011 0.000 1.566 272 I CB 0.000 38.005 38.000 0.008 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494