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 2v92_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 3.960 3.960 0.000 0.000 0.244 190 G C 0.000 174.917 174.900 0.028 0.000 0.946 190 G CA 0.000 45.111 45.100 0.019 0.000 0.502 191 Q N 1.004 120.823 119.800 0.031 0.000 3.209 191 Q HA -0.118 4.222 4.340 0.000 0.000 0.030 191 Q C -0.193 175.832 176.000 0.041 0.000 1.696 191 Q CA 0.542 56.374 55.803 0.049 0.000 0.251 191 Q CB -0.163 28.620 28.738 0.074 0.000 0.583 191 Q HN 0.689 nan 8.270 nan 0.000 0.322 192 E N 5.220 125.434 120.200 0.023 0.000 2.398 192 E HA 0.161 4.511 4.350 0.000 0.000 0.263 192 E C -0.306 176.280 176.600 -0.024 0.000 1.046 192 E CA 0.244 56.609 56.400 -0.058 0.000 0.908 192 E CB 0.603 30.203 29.700 -0.167 0.000 0.963 192 E HN 0.517 nan 8.360 nan 0.000 0.431 193 M N 1.987 121.541 119.600 -0.077 0.000 2.528 193 M HA 0.349 4.829 4.480 0.000 0.000 0.318 193 M C -0.943 175.276 176.300 -0.135 0.000 1.195 193 M CA -0.818 54.506 55.300 0.040 0.000 1.000 193 M CB 1.153 33.787 32.600 0.056 0.000 1.615 193 M HN 0.489 nan 8.290 nan 0.000 0.469 194 Y N -0.237 120.073 120.300 0.017 0.000 2.485 194 Y HA 0.624 5.174 4.550 0.000 0.000 0.345 194 Y C -0.066 175.797 175.900 -0.062 0.000 0.998 194 Y CA -1.060 56.998 58.100 -0.070 0.000 1.059 194 Y CB 1.870 40.247 38.460 -0.138 0.000 1.234 194 Y HN 0.683 nan 8.280 nan 0.000 0.461 195 A N 3.237 126.032 122.820 -0.041 0.000 2.271 195 A HA 0.726 5.046 4.320 0.000 0.000 0.317 195 A C -1.612 175.883 177.584 -0.147 0.000 1.245 195 A CA -0.469 51.562 52.037 -0.009 0.000 0.857 195 A CB -0.217 18.776 19.000 -0.011 0.000 1.175 195 A HN 0.565 nan 8.150 nan 0.000 0.512 196 F N 1.990 121.981 119.950 0.069 0.000 2.385 196 F HA 0.486 5.013 4.527 -0.000 0.000 0.360 196 F C 0.904 176.729 175.800 0.042 0.000 1.122 196 F CA -0.075 57.956 58.000 0.052 0.000 1.090 196 F CB 1.485 40.509 39.000 0.041 0.000 1.150 196 F HN 0.515 nan 8.300 nan 0.000 0.472 197 R N 1.463 122.058 120.500 0.159 0.000 2.393 197 R HA 0.265 4.605 4.340 0.000 0.000 0.310 197 R C 1.232 177.595 176.300 0.104 0.000 0.968 197 R CA -0.311 55.855 56.100 0.110 0.000 0.867 197 R CB 1.878 32.217 30.300 0.065 0.000 1.124 197 R HN 0.794 nan 8.270 nan 0.000 0.450 198 S N 2.552 118.311 115.700 0.098 0.000 2.414 198 S HA -0.282 4.188 4.470 0.000 0.000 0.238 198 S C 0.173 174.815 174.600 0.071 0.000 1.055 198 S CA 2.158 60.408 58.200 0.084 0.000 1.174 198 S CB -0.171 63.087 63.200 0.096 0.000 1.087 198 S HN 0.770 nan 8.310 nan 0.000 0.428 199 E N -0.309 119.937 120.200 0.077 0.000 8.951 199 E HA -0.149 4.201 4.350 0.000 0.000 0.467 199 E C 0.163 176.788 176.600 0.041 0.000 1.277 199 E CA 1.006 57.444 56.400 0.063 0.000 2.218 199 E CB -0.472 29.258 29.700 0.050 0.000 1.018 199 E HN 0.507 nan 8.360 nan 0.000 0.336 200 E N 0.262 120.481 120.200 0.032 0.000 3.964 200 E HA -0.391 3.959 4.350 0.000 0.000 0.215 200 E C 1.063 177.623 176.600 -0.066 0.000 1.473 200 E CA 1.679 58.074 56.400 -0.008 0.000 2.344 200 E CB -0.608 29.077 29.700 -0.024 0.000 2.114 200 E HN 0.835 nan 8.360 nan 0.000 0.475 201 R N -1.266 119.128 120.500 -0.176 0.000 1.760 201 R HA -0.285 4.055 4.340 0.000 0.000 0.091 201 R C 1.384 177.332 176.300 -0.587 0.000 0.933 201 R CA 2.966 58.795 56.100 -0.451 0.000 1.912 201 R CB -1.673 28.248 30.300 -0.632 0.000 0.561 201 R HN 0.395 nan 8.270 nan 0.000 0.695 202 F N 0.181 120.138 119.950 0.010 0.000 2.708 202 F HA 0.363 4.890 4.527 0.000 0.000 0.300 202 F C 0.724 176.529 175.800 0.008 0.000 1.118 202 F CA 0.203 58.208 58.000 0.009 0.000 1.307 202 F CB 0.799 39.804 39.000 0.009 0.000 0.986 202 F HN 0.131 nan 8.300 nan 0.000 0.522 203 K N 1.135 121.592 120.400 0.096 0.000 2.316 203 K HA 0.658 4.978 4.320 0.000 0.000 0.289 203 K C 0.542 177.168 176.600 0.043 0.000 1.070 203 K CA 0.365 56.690 56.287 0.062 0.000 0.928 203 K CB -0.566 nan 32.500 nan 0.000 1.039 203 K HN 0.713 nan 8.250 nan 0.000 0.480 204 S N 2.034 117.767 115.700 0.054 0.000 3.025 204 S HA 0.038 4.508 4.470 0.000 0.000 0.857 204 S C -1.545 173.091 174.600 0.061 0.000 0.978 204 S CA -0.151 58.075 58.200 0.043 0.000 1.339 204 S CB -1.807 61.404 63.200 0.019 0.000 0.955 204 S HN 0.718 nan 8.310 nan 0.000 0.248 205 P HA 0.381 nan 4.420 nan 0.000 0.268 205 P C -1.995 175.335 177.300 0.051 0.000 1.208 205 P CA -0.527 62.618 63.100 0.075 0.000 0.777 205 P CB -0.199 31.532 31.700 0.053 0.000 0.875 206 P HA 0.087 nan 4.420 nan 0.000 0.269 206 P C -0.053 177.259 177.300 0.020 0.000 1.215 206 P CA -0.094 63.025 63.100 0.031 0.000 0.780 206 P CB 0.238 31.967 31.700 0.047 0.000 0.898 207 I N -0.366 120.208 120.570 0.007 0.000 2.779 207 I HA 0.040 4.210 4.170 0.000 0.000 0.285 207 I C 1.497 177.617 176.117 0.004 0.000 1.134 207 I CA -0.549 60.752 61.300 0.003 0.000 1.398 207 I CB 0.251 38.248 38.000 -0.004 0.000 1.404 207 I HN 0.148 nan 8.210 nan 0.000 0.587 208 L N 5.363 126.585 121.223 -0.002 0.000 1.937 208 L HA 0.176 4.516 4.340 0.000 0.000 0.213 208 L C -1.572 175.293 176.870 -0.008 0.000 1.077 208 L CA 1.668 56.505 54.840 -0.006 0.000 0.758 208 L CB -1.491 40.560 42.059 -0.014 0.000 0.888 208 L HN 0.676 nan 8.230 nan 0.000 0.433 209 P HA 0.232 nan 4.420 nan 0.000 0.283 209 P C -2.239 175.056 177.300 -0.008 0.000 1.412 209 P CA -1.264 61.824 63.100 -0.020 0.000 0.912 209 P CB 0.482 32.158 31.700 -0.039 0.000 1.132 210 P HA -0.019 nan 4.420 nan 0.000 0.215 210 P C 0.659 178.014 177.300 0.091 0.000 1.160 210 P CA 1.315 64.441 63.100 0.043 0.000 0.869 210 P CB 0.343 32.072 31.700 0.048 0.000 0.782 211 H N -2.894 116.172 119.070 -0.007 0.000 3.664 211 H HA 0.375 4.931 4.556 0.000 0.000 0.265 211 H C -0.215 175.128 175.328 0.025 0.000 1.147 211 H CA -0.301 55.757 56.048 0.017 0.000 1.142 211 H CB 0.020 29.794 29.762 0.020 0.000 1.870 211 H HN -0.106 nan 8.280 nan 0.000 0.820 212 L N 2.540 123.796 121.223 0.054 0.000 2.283 212 L HA 0.302 4.642 4.340 0.000 0.000 0.287 212 L C -0.590 176.275 176.870 -0.008 0.000 1.073 212 L CA -0.464 54.372 54.840 -0.007 0.000 0.822 212 L CB 0.473 42.470 42.059 -0.103 0.000 1.186 212 L HN 0.193 nan 8.230 nan 0.000 0.436 213 L N 4.806 126.055 121.223 0.043 0.000 2.360 213 L HA 0.075 4.415 4.340 0.000 0.000 0.276 213 L C 1.270 178.198 176.870 0.097 0.000 1.121 213 L CA 0.282 55.157 54.840 0.057 0.000 0.845 213 L CB 1.239 43.335 42.059 0.062 0.000 1.143 213 L HN 0.711 nan 8.230 nan 0.000 0.452 214 Q N 3.036 122.864 119.800 0.045 0.000 2.172 214 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 214 Q C -0.009 176.043 176.000 0.087 0.000 0.964 214 Q CA 0.791 56.615 55.803 0.035 0.000 0.855 214 Q CB 0.504 29.246 28.738 0.006 0.000 0.918 214 Q HN 0.596 nan 8.270 nan 0.000 0.444 215 V N -0.351 119.616 119.914 0.088 0.000 2.588 215 V HA 0.503 4.623 4.120 0.000 0.000 0.304 215 V C -0.588 175.545 176.094 0.066 0.000 1.042 215 V CA -1.045 61.309 62.300 0.088 0.000 0.877 215 V CB 1.873 33.721 31.823 0.042 0.000 0.996 215 V HN -0.013 nan 8.190 nan 0.000 0.425 216 I N 5.250 125.848 120.570 0.047 0.000 2.362 216 I HA 0.417 4.587 4.170 0.000 0.000 0.289 216 I C -0.467 175.631 176.117 -0.031 0.000 0.994 216 I CA -0.625 60.649 61.300 -0.043 0.000 1.158 216 I CB 1.777 39.665 38.000 -0.187 0.000 1.315 216 I HN 0.474 nan 8.210 nan 0.000 0.451 217 L N 6.769 127.975 121.223 -0.029 0.000 2.264 217 L HA 0.346 4.686 4.340 0.000 0.000 0.289 217 L C 0.033 176.885 176.870 -0.030 0.000 1.044 217 L CA 0.025 54.852 54.840 -0.021 0.000 0.807 217 L CB 0.911 42.962 42.059 -0.013 0.000 1.192 217 L HN 0.528 nan 8.230 nan 0.000 0.425 218 N N 2.831 121.516 118.700 -0.025 0.000 2.696 218 N HA 0.073 4.813 4.740 0.000 0.000 0.308 218 N C 0.687 176.191 175.510 -0.009 0.000 1.915 218 N CA -0.206 52.830 53.050 -0.024 0.000 0.906 218 N CB 1.054 39.522 38.487 -0.031 0.000 1.284 218 N HN 0.433 nan 8.380 nan 0.000 0.488 219 K N 1.180 121.575 120.400 -0.007 0.000 1.974 219 K HA 0.004 4.324 4.320 0.000 0.000 0.211 219 K C -0.059 176.539 176.600 -0.003 0.000 1.039 219 K CA 1.680 57.965 56.287 -0.002 0.000 0.947 219 K CB 0.056 32.555 32.500 -0.002 0.000 0.735 219 K HN 0.077 nan 8.250 nan 0.000 0.441 220 D N -0.621 119.775 120.400 -0.006 0.000 3.018 220 D HA -0.195 4.445 4.640 0.000 0.000 0.224 220 D C -0.647 175.651 176.300 -0.004 0.000 1.185 220 D CA 1.564 55.560 54.000 -0.007 0.000 0.858 220 D CB -2.191 38.602 40.800 -0.010 0.000 1.112 220 D HN 0.558 nan 8.370 nan 0.000 0.415 221 T N -2.140 112.413 114.554 -0.001 0.000 4.096 221 T HA -0.323 4.027 4.350 0.000 0.000 0.343 221 T C 0.356 175.057 174.700 0.002 0.000 0.756 221 T CA 1.117 63.218 62.100 0.000 0.000 1.914 221 T CB -1.803 67.064 68.868 -0.000 0.000 1.873 221 T HN 0.651 nan 8.240 nan 0.000 0.850 234 N N -0.382 118.111 118.700 -0.345 0.000 2.443 234 N HA 0.311 5.051 4.740 0.000 0.000 0.295 234 N C 0.963 176.265 175.510 -0.347 0.000 1.076 234 N CA -0.403 52.399 53.050 -0.414 0.000 0.919 234 N CB 0.892 39.260 38.487 -0.198 0.000 1.176 234 N HN 0.129 nan 8.380 nan 0.000 0.487 235 H N 0.316 119.358 119.070 -0.047 0.000 2.343 235 H HA 0.012 4.568 4.556 -0.000 0.000 0.307 235 H C 0.963 176.294 175.328 0.004 0.000 1.045 235 H CA 0.608 56.626 56.048 -0.050 0.000 1.281 235 H CB -0.154 29.544 29.762 -0.107 0.000 1.425 235 H HN 0.259 nan 8.280 nan 0.000 0.540 236 V N 3.158 123.187 119.914 0.193 0.000 3.170 236 V HA 0.079 4.199 4.120 0.000 0.000 0.354 236 V C 0.999 177.185 176.094 0.154 0.000 1.350 236 V CA 0.027 62.424 62.300 0.162 0.000 1.244 236 V CB -0.945 30.960 31.823 0.137 0.000 1.222 236 V HN 0.505 nan 8.190 nan 0.000 0.478 237 M N -1.315 118.365 119.600 0.133 0.000 2.561 237 M HA 0.285 4.765 4.480 0.000 0.000 0.238 237 M C 0.462 176.943 176.300 0.300 0.000 1.131 237 M CA 0.532 55.938 55.300 0.177 0.000 1.046 237 M CB -0.252 32.450 32.600 0.170 0.000 1.532 237 M HN 0.127 nan 8.290 nan 0.000 0.497 238 L N 3.403 124.755 121.223 0.214 0.000 2.540 238 L HA -0.016 4.324 4.340 0.000 0.000 0.276 238 L C 0.245 177.165 176.870 0.083 0.000 1.212 238 L CA 0.442 55.358 54.840 0.127 0.000 0.893 238 L CB -0.160 41.978 42.059 0.132 0.000 1.138 238 L HN 0.513 nan 8.230 nan 0.000 0.491 239 N N -0.252 118.348 118.700 -0.168 0.000 2.965 239 N HA -0.204 4.536 4.740 0.000 0.000 0.232 239 N C -0.180 175.218 175.510 -0.187 0.000 0.913 239 N CA 0.962 53.833 53.050 -0.299 0.000 0.981 239 N CB -1.260 37.137 38.487 -0.149 0.000 1.077 239 N HN 0.605 nan 8.380 nan 0.000 0.589 240 H N 0.142 119.206 119.070 -0.010 0.000 2.502 240 H HA 0.320 4.876 4.556 0.000 0.000 0.327 240 H C 0.250 175.583 175.328 0.009 0.000 1.099 240 H CA -0.684 55.361 56.048 -0.005 0.000 1.323 240 H CB 1.177 30.929 29.762 -0.015 0.000 1.450 240 H HN 0.078 nan 8.280 nan 0.000 0.502 241 L N 4.205 125.445 121.223 0.029 0.000 2.410 241 L HA 0.101 4.441 4.340 0.000 0.000 0.273 241 L C -1.186 175.588 176.870 -0.160 0.000 1.144 241 L CA 0.239 55.087 54.840 0.012 0.000 0.863 241 L CB -0.289 41.769 42.059 -0.003 0.000 1.140 241 L HN 0.407 nan 8.230 nan 0.000 0.463 242 Y N 3.641 123.966 120.300 0.041 0.000 2.562 242 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 242 Y C 0.123 176.023 175.900 0.001 0.000 1.025 242 Y CA -0.273 57.839 58.100 0.020 0.000 1.082 242 Y CB 2.086 40.556 38.460 0.016 0.000 1.264 242 Y HN 0.742 nan 8.280 nan 0.000 0.478 243 A N 1.750 124.658 122.820 0.147 0.000 2.604 243 A HA 0.704 5.024 4.320 0.000 0.000 0.295 243 A C -1.844 175.763 177.584 0.039 0.000 1.067 243 A CA -0.770 51.299 52.037 0.053 0.000 0.683 243 A CB 1.052 20.058 19.000 0.011 0.000 1.281 243 A HN 0.690 nan 8.150 nan 0.000 0.407 244 L N 1.234 122.452 121.223 -0.009 0.000 2.421 244 L HA 0.390 4.730 4.340 0.000 0.000 0.263 244 L C 0.750 177.612 176.870 -0.014 0.000 1.122 244 L CA -0.660 54.172 54.840 -0.013 0.000 0.804 244 L CB 1.366 43.400 42.059 -0.042 0.000 1.150 244 L HN 0.764 nan 8.230 nan 0.000 0.457 245 S N 1.698 117.397 115.700 -0.003 0.000 2.552 245 S HA 0.154 4.624 4.470 0.000 0.000 0.289 245 S C 0.171 174.766 174.600 -0.009 0.000 1.304 245 S CA -0.414 57.785 58.200 -0.002 0.000 1.063 245 S CB 0.030 63.233 63.200 0.004 0.000 0.848 245 S HN 0.274 nan 8.310 nan 0.000 0.499 246 I N 3.210 123.775 120.570 -0.008 0.000 2.775 246 I HA -0.000 4.170 4.170 0.000 0.000 0.290 246 I C 0.722 176.840 176.117 0.003 0.000 1.203 246 I CA 0.828 62.124 61.300 -0.007 0.000 1.433 246 I CB 0.236 38.233 38.000 -0.005 0.000 1.354 246 I HN 0.371 nan 8.210 nan 0.000 0.579 247 K N 5.231 125.636 120.400 0.008 0.000 2.565 247 K HA 0.147 4.467 4.320 0.000 0.000 0.249 247 K C -1.007 175.609 176.600 0.027 0.000 0.958 247 K CA -0.620 55.678 56.287 0.019 0.000 0.806 247 K CB 1.662 34.178 32.500 0.028 0.000 1.194 247 K HN 0.548 nan 8.250 nan 0.000 0.434 248 D N 1.630 122.045 120.400 0.024 0.000 2.723 248 D HA -0.141 4.499 4.640 0.000 0.000 0.236 248 D C -0.611 175.706 176.300 0.027 0.000 1.138 248 D CA 1.511 55.527 54.000 0.026 0.000 0.676 248 D CB -0.989 39.831 40.800 0.033 0.000 1.069 248 D HN 0.738 nan 8.370 nan 0.000 0.430 249 S N -2.824 112.889 115.700 0.021 0.000 3.476 249 S HA -0.226 4.244 4.470 0.000 0.000 0.309 249 S C 0.125 174.741 174.600 0.026 0.000 1.222 249 S CA 0.840 59.052 58.200 0.020 0.000 0.922 249 S CB -1.063 62.148 63.200 0.019 0.000 1.023 249 S HN 0.718 nan 8.310 nan 0.000 0.591 250 V N 1.313 121.245 119.914 0.029 0.000 2.483 250 V HA 0.637 4.757 4.120 0.000 0.000 0.297 250 V C -0.079 176.012 176.094 -0.005 0.000 1.027 250 V CA -0.904 61.417 62.300 0.035 0.000 0.855 250 V CB 1.716 33.592 31.823 0.088 0.000 0.995 250 V HN 0.402 nan 8.190 nan 0.000 0.424 251 M N 5.929 125.515 119.600 -0.024 0.000 2.235 251 M HA 0.477 4.957 4.480 0.000 0.000 0.351 251 M C -0.844 175.356 176.300 -0.167 0.000 1.178 251 M CA -0.297 54.964 55.300 -0.066 0.000 1.143 251 M CB 1.592 34.168 32.600 -0.040 0.000 1.530 251 M HN 0.521 nan 8.290 nan 0.000 0.461 252 V N 5.607 125.385 119.914 -0.227 0.000 2.325 252 V HA 0.403 4.523 4.120 0.000 0.000 0.280 252 V C -0.290 175.695 176.094 -0.182 0.000 1.016 252 V CA -0.604 61.464 62.300 -0.386 0.000 0.818 252 V CB 0.868 32.310 31.823 -0.635 0.000 1.019 252 V HN 0.713 nan 8.190 nan 0.000 0.434 253 L N 3.107 124.261 121.223 -0.114 0.000 2.343 253 L HA 0.805 5.145 4.340 0.000 0.000 0.275 253 L C 0.297 177.178 176.870 0.018 0.000 1.056 253 L CA -0.019 54.809 54.840 -0.021 0.000 0.804 253 L CB 1.841 43.902 42.059 0.003 0.000 1.203 253 L HN 0.662 nan 8.230 nan 0.000 0.440 254 S N 1.082 116.832 115.700 0.083 0.000 2.537 254 S HA 0.914 5.384 4.470 0.000 0.000 0.270 254 S C -1.516 173.198 174.600 0.190 0.000 1.142 254 S CA -0.140 58.131 58.200 0.119 0.000 0.870 254 S CB 1.952 65.210 63.200 0.096 0.000 1.112 254 S HN 0.872 nan 8.310 nan 0.000 0.466 255 A N 1.941 124.871 122.820 0.184 0.000 2.597 255 A HA 0.726 5.046 4.320 0.000 0.000 0.292 255 A C -1.041 176.620 177.584 0.129 0.000 1.057 255 A CA -0.679 51.466 52.037 0.180 0.000 0.674 255 A CB 1.358 20.473 19.000 0.193 0.000 1.278 255 A HN 0.674 nan 8.150 nan 0.000 0.416 256 T N 1.671 116.234 114.554 0.015 0.000 2.779 256 T HA 0.685 5.035 4.350 0.000 0.000 0.280 256 T C -0.898 173.745 174.700 -0.096 0.000 0.987 256 T CA 0.044 62.173 62.100 0.049 0.000 0.966 256 T CB 0.582 69.483 68.868 0.055 0.000 0.933 256 T HN 0.622 nan 8.240 nan 0.000 0.442 257 H N 0.688 119.853 119.070 0.158 0.000 2.747 257 H HA 0.596 5.152 4.556 0.000 0.000 0.371 257 H C -0.127 175.269 175.328 0.114 0.000 1.161 257 H CA -0.872 55.256 56.048 0.133 0.000 1.167 257 H CB 1.459 31.273 29.762 0.087 0.000 1.732 257 H HN 0.333 nan 8.280 nan 0.000 0.544 258 R N 2.116 122.706 120.500 0.151 0.000 2.346 258 R HA 0.288 4.628 4.340 0.000 0.000 0.311 258 R C -1.568 174.723 176.300 -0.014 0.000 0.983 258 R CA -0.763 55.256 56.100 -0.135 0.000 0.880 258 R CB 0.711 30.881 30.300 -0.218 0.000 1.100 258 R HN 0.699 nan 8.270 nan 0.000 0.453 259 Y N 5.774 125.960 120.300 -0.189 0.000 2.326 259 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 259 Y C 0.155 175.965 175.900 -0.150 0.000 0.962 259 Y CA -0.312 57.717 58.100 -0.118 0.000 1.167 259 Y CB 0.848 39.266 38.460 -0.070 0.000 1.148 259 Y HN 0.888 nan 8.280 nan 0.000 0.463 260 K N 2.536 122.556 120.400 -0.633 0.000 3.478 260 K HA -0.372 3.948 4.320 0.000 0.000 0.200 260 K C 0.266 176.686 176.600 -0.301 0.000 0.746 260 K CA 2.333 58.340 56.287 -0.467 0.000 0.572 260 K CB -0.731 31.447 32.500 -0.536 0.000 0.767 260 K HN 0.686 nan 8.250 nan 0.000 0.790 261 K N 1.511 121.774 120.400 -0.228 0.000 2.414 261 K HA 0.149 4.469 4.320 0.000 0.000 0.204 261 K C -0.455 176.034 176.600 -0.185 0.000 1.026 261 K CA -0.044 56.140 56.287 -0.171 0.000 1.108 261 K CB 0.671 33.138 32.500 -0.055 0.000 0.855 261 K HN 0.142 nan 8.250 nan 0.000 0.517 262 K N 0.686 120.944 120.400 -0.237 0.000 2.203 262 K HA 0.347 4.667 4.320 0.000 0.000 0.251 262 K C -0.872 175.557 176.600 -0.285 0.000 0.944 262 K CA -0.664 55.558 56.287 -0.108 0.000 0.829 262 K CB 1.474 34.007 32.500 0.054 0.000 1.125 262 K HN -0.120 nan 8.250 nan 0.000 0.430 263 Y N -0.258 120.089 120.300 0.079 0.000 2.361 263 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 263 Y C -0.251 175.692 175.900 0.072 0.000 0.965 263 Y CA -0.979 57.166 58.100 0.076 0.000 1.091 263 Y CB 2.229 40.715 38.460 0.044 0.000 1.182 263 Y HN 0.213 nan 8.280 nan 0.000 0.450 264 V N 3.235 123.279 119.914 0.216 0.000 2.540 264 V HA 0.530 4.650 4.120 0.000 0.000 0.302 264 V C -0.640 175.554 176.094 0.166 0.000 1.035 264 V CA -0.402 61.993 62.300 0.158 0.000 0.873 264 V CB 1.995 33.882 31.823 0.107 0.000 0.992 264 V HN 0.839 nan 8.190 nan 0.000 0.428 265 T N 5.049 119.675 114.554 0.121 0.000 2.738 265 T HA 0.366 4.716 4.350 0.000 0.000 0.298 265 T C -0.027 174.735 174.700 0.103 0.000 0.962 265 T CA -0.070 62.092 62.100 0.103 0.000 0.972 265 T CB 0.550 69.448 68.868 0.050 0.000 0.928 265 T HN 0.783 nan 8.240 nan 0.000 0.474 266 T N 4.713 119.345 114.554 0.130 0.000 2.837 266 T HA 0.559 4.909 4.350 0.000 0.000 0.285 266 T C -0.364 174.401 174.700 0.108 0.000 0.984 266 T CA -0.643 61.524 62.100 0.112 0.000 1.049 266 T CB 0.598 69.531 68.868 0.109 0.000 0.947 266 T HN 0.195 nan 8.240 nan 0.000 0.472 267 L N 3.507 124.797 121.223 0.111 0.000 2.341 267 L HA 0.621 4.961 4.340 0.000 0.000 0.278 267 L C -0.720 176.236 176.870 0.144 0.000 1.005 267 L CA -0.686 54.221 54.840 0.112 0.000 0.818 267 L CB 1.604 43.761 42.059 0.163 0.000 1.259 267 L HN 0.460 nan 8.230 nan 0.000 0.418 268 L N 3.497 124.768 121.223 0.079 0.000 2.305 268 L HA 0.559 4.899 4.340 0.000 0.000 0.284 268 L C -1.414 175.484 176.870 0.047 0.000 1.013 268 L CA -0.098 54.805 54.840 0.105 0.000 0.819 268 L CB 0.881 42.976 42.059 0.060 0.000 1.227 268 L HN 0.341 nan 8.230 nan 0.000 0.417 269 Y N 4.706 125.019 120.300 0.022 0.000 2.341 269 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 269 Y C 0.082 175.991 175.900 0.015 0.000 0.997 269 Y CA -0.265 57.846 58.100 0.019 0.000 1.149 269 Y CB 1.223 39.692 38.460 0.016 0.000 1.171 269 Y HN 0.486 nan 8.280 nan 0.000 0.494 270 K N 5.767 126.230 120.400 0.105 0.000 2.565 270 K HA 0.444 4.764 4.320 0.000 0.000 0.249 270 K C -3.132 173.497 176.600 0.050 0.000 0.958 270 K CA -2.116 54.209 56.287 0.065 0.000 0.806 270 K CB 1.840 34.360 32.500 0.032 0.000 1.194 270 K HN 0.269 nan 8.250 nan 0.000 0.434 271 P HA 0.068 nan 4.420 nan 0.000 0.268 271 P C -0.387 176.928 177.300 0.024 0.000 1.208 271 P CA 0.029 63.152 63.100 0.037 0.000 0.777 271 P CB 0.588 32.308 31.700 0.033 0.000 0.875 272 I N 0.000 120.581 120.570 0.019 0.000 2.984 272 I HA 0.000 4.170 4.170 0.000 0.000 0.288 272 I CA 0.000 61.307 61.300 0.012 0.000 1.566 272 I CB 0.000 38.005 38.000 0.009 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494