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 3d2s_1_B DATA FIRST_RESID 178 DATA SEQUENCE RTDRLEVCRE YQRGNCNRGE NDCRFAHPAD STMIDTNDNT VTVCMDYIKG DATA SEQUENCE RCSREKCKYF HPPAHLQA 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 178 R HA 0.000 nan 4.340 nan 0.000 0.208 178 R C 0.000 176.317 176.300 0.028 0.000 0.893 178 R CA 0.000 56.114 56.100 0.023 0.000 0.921 178 R CB 0.000 30.313 30.300 0.022 0.000 0.687 179 T N 0.180 114.748 114.554 0.024 0.000 2.849 179 T HA -0.159 4.191 4.350 0.001 0.000 0.270 179 T C 1.046 175.769 174.700 0.038 0.000 1.066 179 T CA 1.970 64.086 62.100 0.027 0.000 1.130 179 T CB -0.243 68.637 68.868 0.019 0.000 0.864 179 T HN 0.690 nan 8.240 nan 0.000 0.481 180 D N 0.577 120.999 120.400 0.038 0.000 2.328 180 D HA -0.002 4.639 4.640 0.001 0.000 0.221 180 D C 0.492 176.835 176.300 0.072 0.000 1.072 180 D CA -0.119 53.912 54.000 0.051 0.000 0.850 180 D CB 0.004 40.821 40.800 0.028 0.000 0.922 180 D HN 0.226 nan 8.370 nan 0.000 0.516 181 R N 0.439 120.975 120.500 0.061 0.000 2.360 181 R HA 0.563 4.903 4.340 0.001 0.000 0.318 181 R C -0.684 175.647 176.300 0.051 0.000 0.950 181 R CA -0.554 55.581 56.100 0.058 0.000 0.837 181 R CB 2.027 32.353 30.300 0.044 0.000 1.165 181 R HN 0.015 nan 8.270 nan 0.000 0.458 182 L N 1.880 123.126 121.223 0.038 0.000 2.346 182 L HA 0.420 4.760 4.340 0.001 0.000 0.276 182 L C 0.247 177.118 176.870 0.002 0.000 1.006 182 L CA -0.835 54.026 54.840 0.034 0.000 0.817 182 L CB 1.998 44.078 42.059 0.035 0.000 1.272 182 L HN 0.553 nan 8.230 nan 0.000 0.421 183 E N 1.519 121.764 120.200 0.075 0.000 2.384 183 E HA 0.220 4.570 4.350 0.001 0.000 0.266 183 E C -0.926 175.679 176.600 0.008 0.000 1.012 183 E CA -0.517 55.903 56.400 0.033 0.000 0.901 183 E CB 1.276 31.016 29.700 0.067 0.000 0.967 183 E HN 0.292 nan 8.360 nan 0.000 0.435 184 V N 4.498 124.351 119.914 -0.101 0.000 2.732 184 V HA -0.015 4.105 4.120 0.001 0.000 0.297 184 V C 0.289 176.319 176.094 -0.106 0.000 1.060 184 V CA -0.810 61.438 62.300 -0.087 0.000 1.038 184 V CB 1.244 33.015 31.823 -0.087 0.000 1.003 184 V HN 0.872 nan 8.190 nan 0.000 0.481 185 C N 6.241 125.579 119.300 0.063 0.000 2.619 185 C HA 0.210 4.670 4.460 0.001 0.000 0.389 185 C C 1.962 176.974 174.990 0.037 0.000 1.314 185 C CA -0.418 58.672 59.018 0.119 0.000 1.678 185 C CB -1.150 26.785 27.740 0.326 0.000 2.398 185 C HN 0.959 nan 8.230 nan 0.000 0.582 186 R N 2.513 122.975 120.500 -0.064 0.000 2.115 186 R HA -0.083 4.258 4.340 0.001 0.000 0.226 186 R C 1.920 178.211 176.300 -0.016 0.000 1.100 186 R CA 1.513 57.578 56.100 -0.057 0.000 0.980 186 R CB 0.056 30.297 30.300 -0.098 0.000 0.875 186 R HN 0.795 nan 8.270 nan 0.000 0.445 187 E N -0.005 120.212 120.200 0.028 0.000 2.077 187 E HA -0.237 4.114 4.350 0.001 0.000 0.193 187 E C 1.670 178.281 176.600 0.018 0.000 0.989 187 E CA 1.258 57.679 56.400 0.035 0.000 0.800 187 E CB -0.188 29.560 29.700 0.081 0.000 0.746 187 E HN 0.316 nan 8.360 nan 0.000 0.452 188 Y N 1.903 122.126 120.300 -0.129 0.000 2.181 188 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 188 Y C 2.082 177.875 175.900 -0.178 0.000 1.146 188 Y CA 1.773 59.714 58.100 -0.265 0.000 1.164 188 Y CB -0.094 37.984 38.460 -0.637 0.000 0.982 188 Y HN -0.004 nan 8.280 nan 0.000 0.515 189 Q N -0.161 119.542 119.800 -0.162 0.000 2.124 189 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 189 Q C 2.127 178.004 176.000 -0.204 0.000 0.977 189 Q CA 1.666 57.343 55.803 -0.210 0.000 0.850 189 Q CB -0.176 28.511 28.738 -0.085 0.000 0.901 189 Q HN 0.510 nan 8.270 nan 0.000 0.429 190 R N -0.875 119.540 120.500 -0.141 0.000 2.276 190 R HA 0.018 4.359 4.340 0.001 0.000 0.203 190 R C 1.112 177.336 176.300 -0.128 0.000 1.017 190 R CA 0.669 56.702 56.100 -0.111 0.000 1.010 190 R CB 0.281 30.542 30.300 -0.066 0.000 0.900 190 R HN 0.407 nan 8.270 nan 0.000 0.469 191 G N 1.075 109.763 108.800 -0.187 0.000 2.157 191 G HA2 -0.260 3.701 3.960 0.001 0.000 0.239 191 G HA3 -0.260 3.701 3.960 0.001 0.000 0.239 191 G C 0.107 174.959 174.900 -0.081 0.000 0.982 191 G CA 0.121 45.119 45.100 -0.169 0.000 0.650 191 G HN 0.393 nan 8.290 nan 0.000 0.527 192 N N -0.348 118.323 118.700 -0.049 0.000 2.328 192 N HA 0.373 5.114 4.740 0.001 0.000 0.247 192 N C -0.014 175.523 175.510 0.045 0.000 1.165 192 N CA 0.160 53.210 53.050 0.001 0.000 0.873 192 N CB 0.783 39.269 38.487 -0.002 0.000 1.125 192 N HN 0.436 nan 8.380 nan 0.000 0.513 193 C N 1.113 120.461 119.300 0.080 0.000 2.347 193 C HA 0.306 4.766 4.460 0.001 0.000 0.353 193 C C 1.200 176.287 174.990 0.161 0.000 1.273 193 C CA -0.546 58.563 59.018 0.152 0.000 1.861 193 C CB -0.811 27.073 27.740 0.240 0.000 2.420 193 C HN 0.681 nan 8.230 nan 0.000 0.542 194 N N 2.982 121.762 118.700 0.134 0.000 2.205 194 N HA 0.135 4.876 4.740 0.001 0.000 0.201 194 N C 1.313 176.881 175.510 0.097 0.000 1.128 194 N CA -0.239 52.871 53.050 0.101 0.000 0.867 194 N CB 0.092 38.621 38.487 0.070 0.000 0.996 194 N HN 0.665 nan 8.380 nan 0.000 0.503 195 R N 0.432 121.004 120.500 0.120 0.000 2.140 195 R HA 0.243 4.583 4.340 0.001 0.000 0.213 195 R C 0.465 176.799 176.300 0.056 0.000 1.059 195 R CA 0.615 56.760 56.100 0.074 0.000 1.000 195 R CB 0.009 30.350 30.300 0.069 0.000 0.910 195 R HN 0.244 nan 8.270 nan 0.000 0.455 196 G N 1.778 110.645 108.800 0.111 0.000 2.712 196 G HA2 -0.259 3.701 3.960 0.001 0.000 0.686 196 G HA3 -0.259 3.701 3.960 0.001 0.000 0.686 196 G C 0.372 175.226 174.900 -0.077 0.000 1.321 196 G CA -0.033 45.110 45.100 0.071 0.000 0.813 196 G HN 0.430 nan 8.290 nan 0.000 0.599 197 E N 0.121 120.214 120.200 -0.178 0.000 2.204 197 E HA -0.166 4.184 4.350 0.001 0.000 0.195 197 E C 1.633 178.193 176.600 -0.066 0.000 0.990 197 E CA 1.247 57.421 56.400 -0.376 0.000 0.821 197 E CB -0.107 29.446 29.700 -0.246 0.000 0.750 197 E HN 0.406 nan 8.360 nan 0.000 0.477 198 N N 0.696 119.365 118.700 -0.050 0.000 2.494 198 N HA -0.066 4.674 4.740 0.001 0.000 0.182 198 N C 0.509 175.758 175.510 -0.435 0.000 1.076 198 N CA 0.982 53.965 53.050 -0.111 0.000 0.908 198 N CB 0.158 38.600 38.487 -0.075 0.000 0.967 198 N HN 0.263 nan 8.380 nan 0.000 0.449 199 D N -0.554 119.687 120.400 -0.266 0.000 2.422 199 D HA 0.045 4.686 4.640 0.001 0.000 0.218 199 D C 0.272 176.473 176.300 -0.166 0.000 1.047 199 D CA -0.049 53.795 54.000 -0.260 0.000 0.885 199 D CB 0.251 40.977 40.800 -0.124 0.000 1.035 199 D HN 0.042 nan 8.370 nan 0.000 0.502 200 C N 2.569 121.823 119.300 -0.076 0.000 2.637 200 C HA 0.203 4.663 4.460 0.001 0.000 0.418 200 C C 2.040 177.062 174.990 0.053 0.000 1.319 200 C CA -0.438 58.579 59.018 -0.002 0.000 1.949 200 C CB -0.106 27.631 27.740 -0.006 0.000 2.639 200 C HN 0.358 nan 8.230 nan 0.000 0.594 201 R N 2.660 123.085 120.500 -0.125 0.000 2.299 201 R HA 0.154 4.494 4.340 0.001 0.000 0.197 201 R C -0.543 175.505 176.300 -0.419 0.000 0.971 201 R CA 0.612 56.534 56.100 -0.295 0.000 1.030 201 R CB -0.088 29.901 30.300 -0.519 0.000 0.932 201 R HN 0.518 nan 8.270 nan 0.000 0.477 202 F N 0.694 120.682 119.950 0.063 0.000 2.575 202 F HA 0.592 5.119 4.527 0.000 0.000 0.330 202 F C 0.339 176.149 175.800 0.016 0.000 1.056 202 F CA -1.829 56.191 58.000 0.034 0.000 0.964 202 F CB 1.178 40.211 39.000 0.056 0.000 1.258 202 F HN -0.067 nan 8.300 nan 0.000 0.484 203 A N 0.255 123.158 122.820 0.139 0.000 2.440 203 A HA 0.256 4.576 4.320 0.001 0.000 0.251 203 A C -0.627 176.951 177.584 -0.010 0.000 1.089 203 A CA -0.233 51.724 52.037 -0.132 0.000 0.779 203 A CB -0.360 18.193 19.000 -0.746 0.000 1.022 203 A HN 0.848 nan 8.150 nan 0.000 0.492 204 H N 3.470 122.363 119.070 -0.296 0.000 2.741 204 H HA 0.226 4.783 4.556 0.000 0.000 0.261 204 H C -2.230 172.939 175.328 -0.266 0.000 1.365 204 H CA -1.833 53.794 56.048 -0.702 0.000 1.266 204 H CB 0.397 29.619 29.762 -0.901 0.000 1.485 204 H HN 0.538 nan 8.280 nan 0.000 0.529 205 P HA 0.065 nan 4.420 nan 0.000 0.271 205 P C 0.016 177.447 177.300 0.218 0.000 1.216 205 P CA -0.295 62.864 63.100 0.099 0.000 0.776 205 P CB 1.019 32.724 31.700 0.009 0.000 0.881 206 A N 2.010 124.941 122.820 0.184 0.000 2.366 206 A HA 0.021 4.342 4.320 0.001 0.000 0.250 206 A C 1.523 179.155 177.584 0.079 0.000 1.099 206 A CA 0.292 52.400 52.037 0.118 0.000 0.794 206 A CB -0.509 18.515 19.000 0.040 0.000 1.056 206 A HN 0.613 nan 8.150 nan 0.000 0.499 207 D N -0.156 120.275 120.400 0.052 0.000 2.158 207 D HA -0.193 4.447 4.640 0.001 0.000 0.197 207 D C 1.943 178.243 176.300 -0.001 0.000 0.995 207 D CA 2.418 56.430 54.000 0.021 0.000 0.846 207 D CB 0.032 40.837 40.800 0.009 0.000 0.941 207 D HN 0.538 nan 8.370 nan 0.000 0.456 208 S N -1.641 114.051 115.700 -0.013 0.000 2.527 208 S HA 0.019 4.489 4.470 0.001 0.000 0.222 208 S C 0.796 175.364 174.600 -0.053 0.000 0.985 208 S CA -0.084 58.093 58.200 -0.038 0.000 0.921 208 S CB -0.377 62.792 63.200 -0.051 0.000 0.772 208 S HN 0.077 nan 8.310 nan 0.000 0.529 209 T N 4.103 118.641 114.554 -0.028 0.000 2.834 209 T HA 0.297 4.647 4.350 0.001 0.000 0.298 209 T C 0.112 174.789 174.700 -0.040 0.000 0.966 209 T CA 0.011 62.098 62.100 -0.022 0.000 1.141 209 T CB 0.334 69.238 68.868 0.059 0.000 0.905 209 T HN 0.334 nan 8.240 nan 0.000 0.535 210 M N 3.679 123.233 119.600 -0.076 0.000 2.239 210 M HA 0.257 4.738 4.480 0.001 0.000 0.348 210 M C -0.097 176.177 176.300 -0.043 0.000 1.239 210 M CA 0.395 55.651 55.300 -0.072 0.000 1.114 210 M CB 0.141 32.674 32.600 -0.112 0.000 1.641 210 M HN 0.447 nan 8.290 nan 0.000 0.453 211 I N 2.082 122.628 120.570 -0.039 0.000 2.362 211 I HA 0.173 4.343 4.170 0.001 0.000 0.289 211 I C -0.201 175.899 176.117 -0.029 0.000 0.994 211 I CA -0.783 60.495 61.300 -0.037 0.000 1.158 211 I CB 1.559 39.535 38.000 -0.041 0.000 1.315 211 I HN 0.522 nan 8.210 nan 0.000 0.451 212 D N 4.932 125.320 120.400 -0.021 0.000 2.344 212 D HA 0.021 4.661 4.640 0.001 0.000 0.253 212 D C 1.363 177.650 176.300 -0.022 0.000 1.255 212 D CA -0.066 53.926 54.000 -0.014 0.000 0.894 212 D CB 1.126 41.925 40.800 -0.000 0.000 1.067 212 D HN 0.683 nan 8.370 nan 0.000 0.492 213 T N 0.784 115.324 114.554 -0.022 0.000 3.072 213 T HA -0.082 4.268 4.350 0.001 0.000 0.266 213 T C 1.390 176.076 174.700 -0.024 0.000 1.127 213 T CA 0.322 62.406 62.100 -0.026 0.000 1.107 213 T CB 0.004 68.857 68.868 -0.025 0.000 0.910 213 T HN 0.286 nan 8.240 nan 0.000 0.513 214 N N 2.618 121.308 118.700 -0.017 0.000 2.120 214 N HA -0.094 4.646 4.740 0.001 0.000 0.188 214 N C 1.012 176.511 175.510 -0.018 0.000 1.024 214 N CA 1.834 54.875 53.050 -0.015 0.000 0.852 214 N CB -0.109 38.373 38.487 -0.008 0.000 1.003 214 N HN 0.792 nan 8.380 nan 0.000 0.424 215 D N -2.000 118.388 120.400 -0.021 0.000 2.539 215 D HA 0.052 4.692 4.640 0.001 0.000 0.232 215 D C -0.307 175.968 176.300 -0.042 0.000 1.256 215 D CA -0.437 53.547 54.000 -0.026 0.000 0.810 215 D CB -0.737 40.055 40.800 -0.015 0.000 1.090 215 D HN -0.148 nan 8.370 nan 0.000 0.519 216 N N 0.555 119.227 118.700 -0.046 0.000 2.727 216 N HA -0.170 4.570 4.740 0.001 0.000 0.251 216 N C -0.995 174.475 175.510 -0.068 0.000 1.040 216 N CA 1.341 54.353 53.050 -0.062 0.000 0.712 216 N CB -1.422 37.015 38.487 -0.084 0.000 0.912 216 N HN 0.614 nan 8.380 nan 0.000 0.545 217 T N -3.445 111.079 114.554 -0.049 0.000 2.942 217 T HA 0.795 5.146 4.350 0.001 0.000 0.289 217 T C 0.423 175.091 174.700 -0.054 0.000 1.044 217 T CA -0.296 61.776 62.100 -0.048 0.000 1.023 217 T CB 2.148 71.007 68.868 -0.015 0.000 1.123 217 T HN 0.509 nan 8.240 nan 0.000 0.512 218 V N -1.502 118.365 119.914 -0.079 0.000 2.919 218 V HA 0.850 4.970 4.120 0.001 0.000 0.316 218 V C -0.315 175.813 176.094 0.058 0.000 1.077 218 V CA -0.822 61.449 62.300 -0.049 0.000 0.977 218 V CB 1.600 33.306 31.823 -0.196 0.000 1.039 218 V HN 1.045 nan 8.190 nan 0.000 0.441 219 T N 2.196 116.852 114.554 0.169 0.000 2.771 219 T HA 0.557 4.907 4.350 0.001 0.000 0.281 219 T C -0.170 174.720 174.700 0.318 0.000 0.982 219 T CA -0.266 61.975 62.100 0.236 0.000 0.978 219 T CB 1.371 70.421 68.868 0.302 0.000 0.930 219 T HN 0.687 nan 8.240 nan 0.000 0.447 220 V N 2.637 122.685 119.914 0.222 0.000 2.637 220 V HA 0.089 4.209 4.120 0.001 0.000 0.296 220 V C 0.965 177.129 176.094 0.116 0.000 1.046 220 V CA -0.743 61.691 62.300 0.224 0.000 1.066 220 V CB 0.926 32.844 31.823 0.158 0.000 0.968 220 V HN 1.086 nan 8.190 nan 0.000 0.483 221 C N 7.537 126.946 119.300 0.181 0.000 2.555 221 C HA 0.176 4.636 4.460 0.001 0.000 0.385 221 C C 1.753 176.773 174.990 0.049 0.000 1.296 221 C CA -0.591 58.504 59.018 0.129 0.000 1.757 221 C CB -0.668 27.278 27.740 0.344 0.000 2.445 221 C HN 0.903 nan 8.230 nan 0.000 0.571 222 M N 3.111 122.679 119.600 -0.054 0.000 2.175 222 M HA -0.039 4.441 4.480 0.001 0.000 0.264 222 M C 1.756 178.045 176.300 -0.017 0.000 1.063 222 M CA 1.547 56.824 55.300 -0.038 0.000 1.119 222 M CB -1.002 31.555 32.600 -0.072 0.000 1.377 222 M HN 0.698 nan 8.290 nan 0.000 0.415 223 D N -0.458 119.941 120.400 -0.002 0.000 2.123 223 D HA -0.212 4.428 4.640 0.001 0.000 0.196 223 D C 1.886 178.167 176.300 -0.031 0.000 0.992 223 D CA 1.290 55.289 54.000 -0.002 0.000 0.833 223 D CB -0.425 40.396 40.800 0.035 0.000 0.954 223 D HN 0.393 nan 8.370 nan 0.000 0.455 224 Y N 1.579 121.773 120.300 -0.176 0.000 2.145 224 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 224 Y C 2.288 178.072 175.900 -0.193 0.000 1.145 224 Y CA 1.593 59.510 58.100 -0.305 0.000 1.148 224 Y CB -0.266 37.847 38.460 -0.578 0.000 0.981 224 Y HN 0.030 nan 8.280 nan 0.000 0.507 225 I N -2.032 118.534 120.570 -0.007 0.000 2.500 225 I HA -0.074 4.097 4.170 0.001 0.000 0.252 225 I C 1.751 177.808 176.117 -0.100 0.000 1.142 225 I CA 1.488 62.759 61.300 -0.048 0.000 1.451 225 I CB -0.349 37.667 38.000 0.027 0.000 1.093 225 I HN -0.052 nan 8.210 nan 0.000 0.430 226 K N 1.028 121.377 120.400 -0.084 0.000 2.361 226 K HA 0.346 4.666 4.320 0.001 0.000 0.194 226 K C 0.953 177.496 176.600 -0.095 0.000 1.032 226 K CA 0.507 56.747 56.287 -0.077 0.000 1.048 226 K CB 0.857 33.327 32.500 -0.051 0.000 0.842 226 K HN 0.617 nan 8.250 nan 0.000 0.526 227 G N 0.008 108.730 108.800 -0.130 0.000 3.454 227 G HA2 0.205 4.166 3.960 0.001 0.000 0.162 227 G HA3 0.205 4.166 3.960 0.001 0.000 0.162 227 G C -1.422 173.365 174.900 -0.189 0.000 1.223 227 G CA -0.517 44.505 45.100 -0.130 0.000 1.394 227 G HN 0.013 nan 8.290 nan 0.000 0.709 228 R N -0.671 119.745 120.500 -0.140 0.000 2.621 228 R HA 0.641 4.981 4.340 0.001 0.000 0.292 228 R C -1.546 174.707 176.300 -0.078 0.000 0.969 228 R CA -0.366 55.648 56.100 -0.142 0.000 0.887 228 R CB 1.634 31.883 30.300 -0.084 0.000 1.180 228 R HN 0.624 nan 8.270 nan 0.000 0.450 229 C N 3.866 123.133 119.300 -0.056 0.000 2.281 229 C HA 0.449 4.909 4.460 0.001 0.000 0.323 229 C C 1.246 176.303 174.990 0.111 0.000 1.270 229 C CA -0.156 58.895 59.018 0.056 0.000 1.559 229 C CB 0.473 28.261 27.740 0.079 0.000 2.239 229 C HN 0.983 nan 8.230 nan 0.000 0.488 230 S N 4.553 120.311 115.700 0.098 0.000 2.593 230 S HA 0.158 4.629 4.470 0.001 0.000 0.217 230 S C 0.564 175.233 174.600 0.114 0.000 0.966 230 S CA -0.070 58.185 58.200 0.091 0.000 0.914 230 S CB -0.168 63.065 63.200 0.056 0.000 0.776 230 S HN 0.785 nan 8.310 nan 0.000 0.523 231 R N 2.424 123.017 120.500 0.155 0.000 2.351 231 R HA 0.269 4.609 4.340 0.001 0.000 0.318 231 R C 0.618 176.990 176.300 0.121 0.000 1.055 231 R CA 0.048 56.225 56.100 0.128 0.000 0.968 231 R CB -0.011 30.370 30.300 0.136 0.000 0.974 231 R HN 0.563 nan 8.270 nan 0.000 0.439 232 E N 1.898 122.141 120.200 0.072 0.000 2.268 232 E HA -0.120 4.230 4.350 0.001 0.000 0.195 232 E C -0.126 176.478 176.600 0.007 0.000 0.995 232 E CA 1.116 57.544 56.400 0.047 0.000 0.836 232 E CB 0.261 29.984 29.700 0.037 0.000 0.763 232 E HN 0.322 nan 8.360 nan 0.000 0.491 233 K N 0.536 120.933 120.400 -0.005 0.000 3.253 233 K HA 0.198 4.518 4.320 0.001 0.000 0.174 233 K C -1.049 175.520 176.600 -0.052 0.000 1.071 233 K CA -0.393 55.874 56.287 -0.034 0.000 0.836 233 K CB 0.798 33.287 32.500 -0.018 0.000 0.922 233 K HN -0.009 nan 8.250 nan 0.000 0.565 234 C N 2.491 121.737 119.300 -0.089 0.000 2.657 234 C HA 0.038 4.498 4.460 0.001 0.000 0.420 234 C C 1.842 176.760 174.990 -0.121 0.000 1.323 234 C CA 0.133 59.105 59.018 -0.077 0.000 1.894 234 C CB -0.019 27.663 27.740 -0.096 0.000 2.681 234 C HN 0.775 nan 8.230 nan 0.000 0.613 235 K N 3.004 123.312 120.400 -0.153 0.000 2.365 235 K HA 0.011 4.331 4.320 0.001 0.000 0.197 235 K C -0.379 176.004 176.600 -0.361 0.000 1.042 235 K CA 0.809 56.922 56.287 -0.290 0.000 0.987 235 K CB -0.039 32.218 32.500 -0.405 0.000 0.779 235 K HN 0.704 nan 8.250 nan 0.000 0.484 236 Y N 0.444 120.763 120.300 0.032 0.000 2.488 236 Y HA 0.331 4.882 4.550 0.002 0.000 0.325 236 Y C -0.103 175.854 175.900 0.094 0.000 1.204 236 Y CA -1.993 56.159 58.100 0.087 0.000 1.229 236 Y CB 0.565 39.096 38.460 0.119 0.000 1.274 236 Y HN -0.116 nan 8.280 nan 0.000 0.493 237 F N 2.067 122.112 119.950 0.158 0.000 2.410 237 F HA 0.293 4.820 4.527 -0.000 0.000 0.348 237 F C -0.215 175.621 175.800 0.059 0.000 1.106 237 F CA -0.880 57.135 58.000 0.025 0.000 1.163 237 F CB 0.228 39.246 39.000 0.030 0.000 1.129 237 F HN 0.447 nan 8.300 nan 0.000 0.516 238 H N 6.684 125.198 119.070 -0.926 0.000 2.724 238 H HA 0.274 4.831 4.556 0.001 0.000 0.278 238 H C -2.241 172.211 175.328 -1.460 0.000 1.159 238 H CA -2.158 53.068 56.048 -1.370 0.000 1.254 238 H CB 0.476 29.322 29.762 -1.528 0.000 1.412 238 H HN 0.373 nan 8.280 nan 0.000 0.488 239 P HA 0.130 nan 4.420 nan 0.000 0.278 239 P C -2.517 174.614 177.300 -0.282 0.000 1.238 239 P CA -1.780 60.860 63.100 -0.766 0.000 0.794 239 P CB 0.580 32.128 31.700 -0.253 0.000 0.955 240 P HA -0.035 nan 4.420 nan 0.000 0.269 240 P C 0.788 178.072 177.300 -0.028 0.000 1.217 240 P CA 0.144 63.221 63.100 -0.037 0.000 0.783 240 P CB 0.249 31.974 31.700 0.042 0.000 0.898 241 A N 2.590 125.444 122.820 0.056 0.000 1.915 241 A HA -0.278 4.042 4.320 0.001 0.000 0.220 241 A C 1.961 179.567 177.584 0.037 0.000 1.198 241 A CA 2.265 54.332 52.037 0.050 0.000 0.647 241 A CB -1.890 17.149 19.000 0.066 0.000 0.825 241 A HN 0.825 nan 8.150 nan 0.000 0.456 242 H N -0.903 118.163 119.070 -0.006 0.000 2.524 242 H HA 0.128 4.684 4.556 0.001 0.000 0.282 242 H C 1.573 176.899 175.328 -0.003 0.000 1.016 242 H CA 1.244 57.285 56.048 -0.012 0.000 1.270 242 H CB -0.520 29.226 29.762 -0.026 0.000 1.394 242 H HN 0.469 nan 8.280 nan 0.000 0.568 243 L N 0.667 121.545 121.223 -0.575 0.000 2.509 243 L HA 0.074 4.415 4.340 0.001 0.000 0.222 243 L C 0.420 177.226 176.870 -0.108 0.000 1.123 243 L CA 0.175 54.808 54.840 -0.345 0.000 0.856 243 L CB 0.011 41.891 42.059 -0.298 0.000 0.985 243 L HN 0.192 nan 8.230 nan 0.000 0.456 244 Q N 0.645 120.401 119.800 -0.073 0.000 2.288 244 Q HA 0.464 4.804 4.340 0.001 0.000 0.258 244 Q C 0.134 176.127 176.000 -0.012 0.000 0.957 244 Q CA -0.423 55.370 55.803 -0.018 0.000 0.919 244 Q CB 1.719 30.455 28.738 -0.004 0.000 1.185 244 Q HN 0.217 nan 8.270 nan 0.000 0.408 245 A N 0.000 122.819 122.820 -0.002 0.000 0.000 245 A HA 0.000 4.320 4.320 0.001 0.000 0.000 245 A CA 0.000 52.037 52.037 0.000 0.000 0.000 245 A CB 0.000 19.003 19.000 0.004 0.000 0.000 245 A HN 0.000 nan 8.150 nan 0.000 0.000