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 3d2q_1_D DATA FIRST_RESID 177 DATA SEQUENCE SRTDRLEVCR EYQRGNCXRG ENDCRFAHPA DSTMIDTNDN TVTVCMDYIK DATA SEQUENCE GRCSREKCKY FHPPAHLQAK 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 177 S HA 0.000 nan 4.470 nan 0.000 0.000 177 S C 0.000 174.612 174.600 0.020 0.000 0.000 177 S CA 0.000 58.212 58.200 0.019 0.000 0.000 177 S CB 0.000 63.207 63.200 0.012 0.000 0.000 178 R N 1.354 121.868 120.500 0.022 0.000 5.339 178 R HA 0.079 4.419 4.340 -0.000 0.000 0.044 178 R C 1.175 177.490 176.300 0.025 0.000 0.774 178 R CA 1.721 57.834 56.100 0.022 0.000 1.626 178 R CB -1.090 29.219 30.300 0.015 0.000 1.216 178 R HN 0.218 nan 8.270 nan 0.000 0.419 179 T N -0.280 114.288 114.554 0.022 0.000 3.113 179 T HA 0.051 4.401 4.350 -0.000 0.000 0.256 179 T C 0.645 175.367 174.700 0.037 0.000 1.131 179 T CA 0.929 63.044 62.100 0.024 0.000 1.074 179 T CB -0.193 68.684 68.868 0.016 0.000 0.944 179 T HN 0.483 nan 8.240 nan 0.000 0.516 180 D N 0.822 121.246 120.400 0.040 0.000 2.325 180 D HA 0.032 4.671 4.640 -0.000 0.000 0.225 180 D C 0.412 176.761 176.300 0.083 0.000 1.096 180 D CA -0.368 53.666 54.000 0.058 0.000 0.844 180 D CB -0.130 40.692 40.800 0.037 0.000 0.925 180 D HN 0.334 nan 8.370 nan 0.000 0.513 181 R N 0.614 121.157 120.500 0.070 0.000 2.371 181 R HA 0.504 4.844 4.340 -0.000 0.000 0.312 181 R C -0.607 175.730 176.300 0.062 0.000 0.980 181 R CA -0.518 55.624 56.100 0.071 0.000 0.867 181 R CB 1.802 32.136 30.300 0.056 0.000 1.163 181 R HN 0.024 nan 8.270 nan 0.000 0.492 182 L N 2.188 123.448 121.223 0.061 0.000 2.325 182 L HA 0.408 4.747 4.340 -0.000 0.000 0.278 182 L C 0.386 177.269 176.870 0.022 0.000 1.023 182 L CA -0.886 53.982 54.840 0.048 0.000 0.811 182 L CB 1.754 43.860 42.059 0.079 0.000 1.249 182 L HN 0.426 nan 8.230 nan 0.000 0.431 183 E N 1.517 121.765 120.200 0.080 0.000 2.360 183 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 183 E C -0.784 175.914 176.600 0.164 0.000 1.022 183 E CA -0.449 56.038 56.400 0.146 0.000 0.887 183 E CB 1.745 31.624 29.700 0.299 0.000 0.990 183 E HN 0.223 nan 8.360 nan 0.000 0.426 184 V N 2.603 122.554 119.914 0.062 0.000 2.607 184 V HA -0.032 4.088 4.120 -0.000 0.000 0.289 184 V C 0.411 176.516 176.094 0.017 0.000 1.053 184 V CA -0.797 61.516 62.300 0.022 0.000 0.996 184 V CB 1.456 33.260 31.823 -0.032 0.000 0.995 184 V HN 0.888 nan 8.190 nan 0.000 0.476 185 C N 6.549 125.911 119.300 0.102 0.000 2.667 185 C HA 0.121 4.581 4.460 -0.000 0.000 0.392 185 C C 2.037 177.001 174.990 -0.043 0.000 1.332 185 C CA -0.338 58.701 59.018 0.034 0.000 1.594 185 C CB -1.418 26.504 27.740 0.304 0.000 2.345 185 C HN 0.935 nan 8.230 nan 0.000 0.594 186 R N 2.383 122.749 120.500 -0.223 0.000 2.115 186 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 186 R C 1.787 178.030 176.300 -0.095 0.000 1.111 186 R CA 1.189 57.197 56.100 -0.154 0.000 0.976 186 R CB 0.082 30.262 30.300 -0.199 0.000 0.870 186 R HN 0.759 nan 8.270 nan 0.000 0.445 187 E N 0.145 120.299 120.200 -0.077 0.000 2.106 187 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 187 E C 1.643 178.254 176.600 0.020 0.000 0.984 187 E CA 0.964 57.354 56.400 -0.016 0.000 0.806 187 E CB -0.348 29.363 29.700 0.019 0.000 0.750 187 E HN 0.376 nan 8.360 nan 0.000 0.458 188 Y N 1.825 122.060 120.300 -0.110 0.000 2.421 188 Y HA -0.101 4.450 4.550 0.000 0.000 0.292 188 Y C 1.946 177.746 175.900 -0.168 0.000 1.136 188 Y CA 1.261 59.241 58.100 -0.201 0.000 1.255 188 Y CB 0.086 38.280 38.460 -0.444 0.000 0.991 188 Y HN 0.025 nan 8.280 nan 0.000 0.552 189 Q N 0.267 119.990 119.800 -0.128 0.000 2.436 189 Q HA -0.033 4.307 4.340 -0.000 0.000 0.209 189 Q C 0.446 176.342 176.000 -0.174 0.000 0.965 189 Q CA 0.493 56.191 55.803 -0.176 0.000 0.910 189 Q CB 0.131 28.811 28.738 -0.096 0.000 0.980 189 Q HN 0.414 nan 8.270 nan 0.000 0.491 190 R N -0.141 120.271 120.500 -0.148 0.000 3.130 190 R HA 0.252 4.592 4.340 -0.000 0.000 0.348 190 R C 0.115 176.332 176.300 -0.138 0.000 1.241 190 R CA 0.017 56.043 56.100 -0.124 0.000 1.141 190 R CB -0.575 29.677 30.300 -0.080 0.000 1.453 190 R HN 0.049 nan 8.270 nan 0.000 0.590 191 G N 2.164 110.831 108.800 -0.223 0.000 2.242 191 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 191 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 191 G C 0.291 175.122 174.900 -0.114 0.000 0.832 191 G CA 1.210 46.176 45.100 -0.224 0.000 1.181 191 G HN 0.640 nan 8.290 nan 0.000 0.428 192 N N -1.313 117.344 118.700 -0.072 0.000 2.002 192 N HA -0.003 4.737 4.740 -0.000 0.000 0.222 192 N C 0.887 176.426 175.510 0.047 0.000 1.396 192 N CA 0.290 53.335 53.050 -0.008 0.000 0.725 192 N CB -0.268 38.209 38.487 -0.017 0.000 1.183 192 N HN 0.502 nan 8.380 nan 0.000 0.540 196 G N 0.588 109.432 108.800 0.073 0.000 2.616 196 G HA2 0.139 4.099 3.960 -0.000 0.000 0.268 196 G HA3 0.139 4.099 3.960 -0.000 0.000 0.268 196 G C 0.786 175.640 174.900 -0.077 0.000 1.213 196 G CA -0.228 44.907 45.100 0.059 0.000 0.926 196 G HN 0.840 nan 8.290 nan 0.000 0.523 197 E N -0.298 119.849 120.200 -0.089 0.000 2.130 197 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 197 E C 1.621 178.209 176.600 -0.021 0.000 0.998 197 E CA 1.536 57.828 56.400 -0.180 0.000 0.806 197 E CB -0.177 29.500 29.700 -0.038 0.000 0.738 197 E HN 0.336 nan 8.360 nan 0.000 0.459 198 N N 0.846 119.542 118.700 -0.007 0.000 2.381 198 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 198 N C 0.495 175.862 175.510 -0.239 0.000 1.025 198 N CA 1.182 54.193 53.050 -0.064 0.000 0.888 198 N CB 0.071 38.526 38.487 -0.053 0.000 0.965 198 N HN 0.263 nan 8.380 nan 0.000 0.438 199 D N -0.937 119.380 120.400 -0.138 0.000 2.402 199 D HA 0.094 4.734 4.640 -0.000 0.000 0.216 199 D C -0.360 175.896 176.300 -0.074 0.000 1.128 199 D CA -0.018 53.911 54.000 -0.119 0.000 0.833 199 D CB 0.230 40.998 40.800 -0.054 0.000 0.971 199 D HN 0.074 nan 8.370 nan 0.000 0.503 200 C N 0.479 119.734 119.300 -0.075 0.000 2.417 200 C HA 0.378 4.838 4.460 -0.000 0.000 0.324 200 C C 1.517 176.572 174.990 0.109 0.000 1.240 200 C CA -0.640 58.374 59.018 -0.006 0.000 1.632 200 C CB 0.732 28.389 27.740 -0.139 0.000 2.241 200 C HN 0.195 nan 8.230 nan 0.000 0.499 201 R N 2.259 122.815 120.500 0.092 0.000 2.313 201 R HA 0.188 4.527 4.340 -0.000 0.000 0.199 201 R C -0.712 175.426 176.300 -0.270 0.000 0.958 201 R CA 0.698 56.775 56.100 -0.039 0.000 1.047 201 R CB 0.154 30.368 30.300 -0.144 0.000 0.955 201 R HN 0.571 nan 8.270 nan 0.000 0.481 202 F N -0.410 119.567 119.950 0.045 0.000 2.618 202 F HA 0.511 5.039 4.527 0.001 0.000 0.332 202 F C 0.310 176.114 175.800 0.006 0.000 1.061 202 F CA -1.488 56.530 58.000 0.030 0.000 0.974 202 F CB 0.865 39.902 39.000 0.061 0.000 1.310 202 F HN -0.181 nan 8.300 nan 0.000 0.491 203 A N 0.177 123.108 122.820 0.185 0.000 2.401 203 A HA 0.271 4.591 4.320 -0.000 0.000 0.259 203 A C -0.821 176.807 177.584 0.072 0.000 1.103 203 A CA -0.183 51.848 52.037 -0.010 0.000 0.789 203 A CB -0.313 18.408 19.000 -0.465 0.000 1.035 203 A HN 0.852 nan 8.150 nan 0.000 0.491 204 H N 3.068 122.036 119.070 -0.171 0.000 2.700 204 H HA 0.244 4.800 4.556 0.000 0.000 0.269 204 H C -2.298 172.988 175.328 -0.069 0.000 1.222 204 H CA -1.800 54.004 56.048 -0.407 0.000 1.254 204 H CB 0.509 29.870 29.762 -0.668 0.000 1.413 204 H HN 0.513 nan 8.280 nan 0.000 0.507 205 P HA 0.033 nan 4.420 nan 0.000 0.269 205 P C -0.180 177.231 177.300 0.186 0.000 1.209 205 P CA -0.281 62.871 63.100 0.087 0.000 0.776 205 P CB 0.823 32.519 31.700 -0.008 0.000 0.876 206 A N 1.771 124.691 122.820 0.166 0.000 2.327 206 A HA 0.054 4.374 4.320 -0.000 0.000 0.255 206 A C 1.454 179.074 177.584 0.059 0.000 1.099 206 A CA 0.073 52.167 52.037 0.095 0.000 0.801 206 A CB -0.375 18.639 19.000 0.023 0.000 1.062 206 A HN 0.587 nan 8.150 nan 0.000 0.496 207 D N -0.208 120.214 120.400 0.037 0.000 2.149 207 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 207 D C 2.142 178.436 176.300 -0.010 0.000 0.990 207 D CA 2.300 56.307 54.000 0.011 0.000 0.839 207 D CB 0.066 40.868 40.800 0.003 0.000 0.948 207 D HN 0.579 nan 8.370 nan 0.000 0.460 208 S N -1.530 114.157 115.700 -0.021 0.000 2.489 208 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 208 S C 0.843 175.410 174.600 -0.054 0.000 0.995 208 S CA 0.047 58.222 58.200 -0.042 0.000 0.934 208 S CB -0.319 62.848 63.200 -0.055 0.000 0.771 208 S HN 0.017 nan 8.310 nan 0.000 0.522 209 T N 4.208 118.744 114.554 -0.030 0.000 2.834 209 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 209 T C 0.131 174.804 174.700 -0.044 0.000 0.966 209 T CA -0.033 62.054 62.100 -0.021 0.000 1.141 209 T CB 0.370 69.272 68.868 0.056 0.000 0.905 209 T HN 0.329 nan 8.240 nan 0.000 0.535 210 M N 3.457 123.010 119.600 -0.079 0.000 2.243 210 M HA 0.344 4.824 4.480 -0.000 0.000 0.341 210 M C -0.092 176.180 176.300 -0.046 0.000 1.130 210 M CA 0.204 55.459 55.300 -0.075 0.000 1.162 210 M CB 0.300 32.834 32.600 -0.110 0.000 1.497 210 M HN 0.440 nan 8.290 nan 0.000 0.456 211 I N 1.363 121.909 120.570 -0.040 0.000 2.436 211 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 211 I C -0.484 175.620 176.117 -0.023 0.000 1.010 211 I CA -0.774 60.506 61.300 -0.035 0.000 1.098 211 I CB 1.812 39.788 38.000 -0.039 0.000 1.266 211 I HN 0.549 nan 8.210 nan 0.000 0.434 212 D N 4.552 124.945 120.400 -0.012 0.000 2.352 212 D HA 0.054 4.693 4.640 -0.000 0.000 0.245 212 D C 1.315 177.610 176.300 -0.008 0.000 1.224 212 D CA -0.154 53.844 54.000 -0.003 0.000 0.879 212 D CB 1.241 42.048 40.800 0.012 0.000 1.057 212 D HN 0.678 nan 8.370 nan 0.000 0.491 213 T N 0.759 115.306 114.554 -0.012 0.000 3.051 213 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 213 T C 1.354 176.048 174.700 -0.010 0.000 1.127 213 T CA 0.759 62.850 62.100 -0.015 0.000 1.107 213 T CB -0.299 68.559 68.868 -0.017 0.000 0.898 213 T HN 0.375 nan 8.240 nan 0.000 0.517 214 N N 2.094 120.791 118.700 -0.004 0.000 2.188 214 N HA -0.060 4.679 4.740 -0.000 0.000 0.184 214 N C 0.963 176.474 175.510 0.001 0.000 1.018 214 N CA 1.281 54.331 53.050 -0.000 0.000 0.858 214 N CB 0.032 38.521 38.487 0.004 0.000 0.989 214 N HN 0.684 nan 8.380 nan 0.000 0.426 215 D N -1.974 118.428 120.400 0.003 0.000 2.539 215 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 215 D C -0.392 175.911 176.300 0.004 0.000 1.256 215 D CA -0.394 53.610 54.000 0.007 0.000 0.810 215 D CB -0.569 40.240 40.800 0.015 0.000 1.090 215 D HN -0.108 nan 8.370 nan 0.000 0.519 216 N N 0.438 119.135 118.700 -0.006 0.000 2.738 216 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 216 N C -1.004 174.500 175.510 -0.010 0.000 1.047 216 N CA 1.355 54.396 53.050 -0.015 0.000 0.707 216 N CB -1.458 37.014 38.487 -0.024 0.000 0.937 216 N HN 0.621 nan 8.380 nan 0.000 0.545 217 T N -3.447 111.102 114.554 -0.007 0.000 2.942 217 T HA 0.778 5.128 4.350 -0.000 0.000 0.289 217 T C 0.358 175.041 174.700 -0.027 0.000 1.044 217 T CA -0.296 61.798 62.100 -0.009 0.000 1.023 217 T CB 2.105 70.984 68.868 0.019 0.000 1.123 217 T HN 0.521 nan 8.240 nan 0.000 0.512 218 V N -1.112 118.769 119.914 -0.056 0.000 2.769 218 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 218 V C -0.146 176.000 176.094 0.086 0.000 1.058 218 V CA -0.789 61.492 62.300 -0.032 0.000 0.952 218 V CB 1.471 33.171 31.823 -0.206 0.000 1.019 218 V HN 1.038 nan 8.190 nan 0.000 0.445 219 T N 2.749 117.416 114.554 0.189 0.000 2.767 219 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 219 T C -0.044 174.867 174.700 0.351 0.000 0.973 219 T CA -0.239 62.018 62.100 0.261 0.000 0.996 219 T CB 1.331 70.399 68.868 0.335 0.000 0.927 219 T HN 0.679 nan 8.240 nan 0.000 0.456 220 V N 2.820 122.883 119.914 0.250 0.000 2.655 220 V HA 0.035 4.155 4.120 -0.000 0.000 0.300 220 V C 1.052 177.228 176.094 0.138 0.000 1.044 220 V CA -0.678 61.766 62.300 0.239 0.000 1.095 220 V CB 0.695 32.617 31.823 0.165 0.000 0.952 220 V HN 1.089 nan 8.190 nan 0.000 0.485 221 C N 7.862 127.287 119.300 0.209 0.000 2.619 221 C HA 0.136 4.595 4.460 -0.000 0.000 0.389 221 C C 1.833 176.846 174.990 0.038 0.000 1.314 221 C CA -0.591 58.507 59.018 0.134 0.000 1.678 221 C CB -0.884 27.061 27.740 0.341 0.000 2.398 221 C HN 0.905 nan 8.230 nan 0.000 0.582 222 M N 3.160 122.717 119.600 -0.072 0.000 2.159 222 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 222 M C 1.749 178.025 176.300 -0.041 0.000 1.063 222 M CA 1.720 56.986 55.300 -0.058 0.000 1.110 222 M CB -0.998 31.549 32.600 -0.090 0.000 1.374 222 M HN 0.697 nan 8.290 nan 0.000 0.411 223 D N -0.610 119.775 120.400 -0.026 0.000 2.123 223 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 223 D C 1.874 178.143 176.300 -0.053 0.000 0.992 223 D CA 1.208 55.195 54.000 -0.023 0.000 0.833 223 D CB -0.446 40.364 40.800 0.017 0.000 0.954 223 D HN 0.399 nan 8.370 nan 0.000 0.455 224 Y N 1.274 121.451 120.300 -0.205 0.000 2.145 224 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 224 Y C 2.135 177.910 175.900 -0.207 0.000 1.145 224 Y CA 1.165 59.066 58.100 -0.330 0.000 1.148 224 Y CB -0.184 37.873 38.460 -0.671 0.000 0.981 224 Y HN -0.114 nan 8.280 nan 0.000 0.507 225 I N 0.655 121.148 120.570 -0.128 0.000 2.286 225 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 225 I C 1.949 177.954 176.117 -0.186 0.000 1.115 225 I CA 1.615 62.819 61.300 -0.160 0.000 1.392 225 I CB -1.172 36.800 38.000 -0.047 0.000 1.065 225 I HN 0.274 nan 8.210 nan 0.000 0.418 226 K N 0.111 120.424 120.400 -0.144 0.000 2.486 226 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 226 K C 1.332 177.844 176.600 -0.147 0.000 1.033 226 K CA 0.708 56.923 56.287 -0.120 0.000 1.004 226 K CB 0.161 32.612 32.500 -0.081 0.000 0.798 226 K HN 0.532 nan 8.250 nan 0.000 0.495 227 G N 1.173 109.838 108.800 -0.225 0.000 2.367 227 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.181 227 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.181 227 G C -0.070 174.703 174.900 -0.212 0.000 1.000 227 G CA -0.448 44.513 45.100 -0.231 0.000 0.693 227 G HN 0.226 nan 8.290 nan 0.000 0.480 228 R N -0.433 119.968 120.500 -0.166 0.000 2.572 228 R HA 0.498 4.838 4.340 -0.000 0.000 0.273 228 R C -1.561 174.719 176.300 -0.034 0.000 1.168 228 R CA -0.117 55.930 56.100 -0.088 0.000 1.021 228 R CB 0.850 31.120 30.300 -0.050 0.000 1.249 228 R HN 0.476 nan 8.270 nan 0.000 0.423 229 C N 3.539 122.851 119.300 0.020 0.000 2.322 229 C HA 0.456 4.916 4.460 -0.000 0.000 0.324 229 C C 1.425 176.484 174.990 0.114 0.000 1.284 229 C CA -0.273 58.792 59.018 0.078 0.000 1.606 229 C CB 1.104 28.897 27.740 0.089 0.000 2.251 229 C HN 0.923 nan 8.230 nan 0.000 0.502 230 S N 4.625 120.383 115.700 0.096 0.000 2.605 230 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 230 S C 0.449 175.105 174.600 0.094 0.000 0.958 230 S CA -0.112 58.137 58.200 0.082 0.000 0.919 230 S CB -0.223 63.010 63.200 0.056 0.000 0.780 230 S HN 0.772 nan 8.310 nan 0.000 0.507 231 R N 2.021 122.599 120.500 0.131 0.000 2.229 231 R HA 0.303 4.643 4.340 -0.000 0.000 0.328 231 R C 0.943 177.300 176.300 0.096 0.000 1.009 231 R CA -0.155 56.011 56.100 0.110 0.000 0.864 231 R CB 0.975 31.351 30.300 0.126 0.000 1.085 231 R HN 0.514 nan 8.270 nan 0.000 0.453 232 E N 2.532 122.766 120.200 0.057 0.000 2.106 232 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 232 E C -0.378 176.224 176.600 0.004 0.000 0.984 232 E CA 1.242 57.664 56.400 0.037 0.000 0.806 232 E CB 0.408 30.125 29.700 0.027 0.000 0.750 232 E HN 0.293 nan 8.360 nan 0.000 0.458 233 K N 0.738 121.134 120.400 -0.007 0.000 2.762 233 K HA 0.204 4.524 4.320 -0.000 0.000 0.180 233 K C -1.187 175.383 176.600 -0.050 0.000 1.067 233 K CA -0.486 55.779 56.287 -0.036 0.000 0.973 233 K CB 0.929 33.415 32.500 -0.023 0.000 1.290 233 K HN 0.042 nan 8.250 nan 0.000 0.604 234 C N 2.441 121.689 119.300 -0.087 0.000 2.644 234 C HA 0.091 4.551 4.460 -0.000 0.000 0.417 234 C C 1.774 176.705 174.990 -0.098 0.000 1.304 234 C CA -0.127 58.858 59.018 -0.056 0.000 2.035 234 C CB -0.059 27.656 27.740 -0.041 0.000 2.673 234 C HN 0.834 nan 8.230 nan 0.000 0.602 235 K N 2.988 123.309 120.400 -0.130 0.000 2.418 235 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 235 K C -0.444 175.953 176.600 -0.338 0.000 1.035 235 K CA 0.763 56.891 56.287 -0.265 0.000 1.003 235 K CB -0.058 32.219 32.500 -0.371 0.000 0.793 235 K HN 0.704 nan 8.250 nan 0.000 0.494 236 Y N 0.570 120.902 120.300 0.053 0.000 2.403 236 Y HA 0.305 4.855 4.550 0.000 0.000 0.323 236 Y C -0.019 175.967 175.900 0.144 0.000 1.226 236 Y CA -1.974 56.195 58.100 0.115 0.000 1.235 236 Y CB 0.553 39.098 38.460 0.142 0.000 1.248 236 Y HN -0.118 nan 8.280 nan 0.000 0.489 237 F N 2.604 122.670 119.950 0.193 0.000 2.427 237 F HA 0.235 4.761 4.527 -0.001 0.000 0.352 237 F C -0.037 175.854 175.800 0.153 0.000 1.100 237 F CA -0.853 57.194 58.000 0.078 0.000 1.191 237 F CB 0.145 39.188 39.000 0.072 0.000 1.128 237 F HN 0.454 nan 8.300 nan 0.000 0.533 238 H N 6.704 125.308 119.070 -0.776 0.000 2.746 238 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 238 H C -2.194 172.346 175.328 -1.313 0.000 1.248 238 H CA -2.168 53.171 56.048 -1.181 0.000 1.258 238 H CB 0.256 29.164 29.762 -1.424 0.000 1.441 238 H HN 0.353 nan 8.280 nan 0.000 0.508 239 P HA 0.103 nan 4.420 nan 0.000 0.279 239 P C -2.527 174.625 177.300 -0.247 0.000 1.239 239 P CA -1.719 60.944 63.100 -0.729 0.000 0.789 239 P CB 0.548 32.125 31.700 -0.204 0.000 0.933 240 P HA -0.019 nan 4.420 nan 0.000 0.268 240 P C 0.782 178.039 177.300 -0.071 0.000 1.208 240 P CA 0.139 63.205 63.100 -0.057 0.000 0.777 240 P CB 0.315 32.008 31.700 -0.012 0.000 0.875 241 A N 2.920 125.761 122.820 0.035 0.000 1.948 241 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 241 A C 1.847 179.438 177.584 0.012 0.000 1.177 241 A CA 1.912 53.966 52.037 0.027 0.000 0.636 241 A CB -1.662 17.367 19.000 0.049 0.000 0.815 241 A HN 0.806 nan 8.150 nan 0.000 0.449 242 H N -0.985 118.082 119.070 -0.005 0.000 2.546 242 H HA 0.146 4.701 4.556 -0.001 0.000 0.277 242 H C 1.331 176.651 175.328 -0.013 0.000 1.004 242 H CA 1.159 57.197 56.048 -0.016 0.000 1.231 242 H CB -0.407 29.338 29.762 -0.027 0.000 1.382 242 H HN 0.483 nan 8.280 nan 0.000 0.580 243 L N 0.436 121.407 121.223 -0.420 0.000 2.616 243 L HA 0.163 4.503 4.340 -0.000 0.000 0.229 243 L C 0.571 177.398 176.870 -0.072 0.000 1.110 243 L CA -0.070 54.624 54.840 -0.242 0.000 0.884 243 L CB 0.176 42.104 42.059 -0.219 0.000 1.115 243 L HN 0.109 nan 8.230 nan 0.000 0.481 244 Q N 0.811 120.579 119.800 -0.054 0.000 2.354 244 Q HA 0.417 4.757 4.340 -0.000 0.000 0.244 244 Q C 0.297 176.295 176.000 -0.003 0.000 0.969 244 Q CA -0.410 55.388 55.803 -0.007 0.000 0.885 244 Q CB 1.361 30.094 28.738 -0.008 0.000 1.241 244 Q HN 0.250 nan 8.270 nan 0.000 0.461 245 A N 2.159 124.985 122.820 0.009 0.000 2.477 245 A HA 0.121 4.441 4.320 -0.000 0.000 0.246 245 A C 0.067 177.650 177.584 -0.003 0.000 1.078 245 A CA -0.064 51.975 52.037 0.005 0.000 0.770 245 A CB 0.230 19.236 19.000 0.011 0.000 1.011 245 A HN 0.714 nan 8.150 nan 0.000 0.494 246 K N 0.000 120.397 120.400 -0.005 0.000 2.780 246 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 246 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 246 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543