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_D 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 0.000 176.316 176.300 0.027 0.000 0.893 178 R CA 0.000 56.114 56.100 0.023 0.000 0.921 178 R CB 0.000 30.314 30.300 0.023 0.000 0.687 179 T N 0.255 114.823 114.554 0.023 0.000 2.849 179 T HA -0.154 4.209 4.350 0.022 0.000 0.270 179 T C 1.063 175.786 174.700 0.038 0.000 1.066 179 T CA 1.885 64.001 62.100 0.026 0.000 1.130 179 T CB -0.162 68.717 68.868 0.018 0.000 0.864 179 T HN 0.646 nan 8.240 nan 0.000 0.481 180 D N 0.512 120.935 120.400 0.038 0.000 2.340 180 D HA 0.006 4.659 4.640 0.022 0.000 0.217 180 D C 0.460 176.804 176.300 0.073 0.000 1.081 180 D CA -0.144 53.888 54.000 0.052 0.000 0.842 180 D CB 0.019 40.835 40.800 0.027 0.000 0.934 180 D HN 0.223 nan 8.370 nan 0.000 0.511 181 R N 0.465 121.002 120.500 0.062 0.000 2.360 181 R HA 0.564 4.917 4.340 0.022 0.000 0.318 181 R C -0.678 175.654 176.300 0.054 0.000 0.950 181 R CA -0.552 55.583 56.100 0.059 0.000 0.837 181 R CB 2.014 32.341 30.300 0.046 0.000 1.165 181 R HN 0.014 nan 8.270 nan 0.000 0.458 182 L N 1.891 123.139 121.223 0.042 0.000 2.346 182 L HA 0.422 4.775 4.340 0.022 0.000 0.276 182 L C 0.250 177.124 176.870 0.006 0.000 1.006 182 L CA -0.837 54.024 54.840 0.036 0.000 0.817 182 L CB 1.982 44.063 42.059 0.037 0.000 1.272 182 L HN 0.557 nan 8.230 nan 0.000 0.421 183 E N 1.622 121.872 120.200 0.083 0.000 2.384 183 E HA 0.232 4.595 4.350 0.022 0.000 0.266 183 E C -0.937 175.680 176.600 0.029 0.000 1.012 183 E CA -0.519 55.913 56.400 0.053 0.000 0.901 183 E CB 1.269 31.036 29.700 0.111 0.000 0.967 183 E HN 0.302 nan 8.360 nan 0.000 0.435 184 V N 4.389 124.250 119.914 -0.088 0.000 2.732 184 V HA 0.002 4.135 4.120 0.022 0.000 0.297 184 V C 0.262 176.288 176.094 -0.112 0.000 1.060 184 V CA -0.858 61.393 62.300 -0.083 0.000 1.038 184 V CB 1.299 33.071 31.823 -0.086 0.000 1.003 184 V HN 0.876 nan 8.190 nan 0.000 0.481 185 C N 5.779 125.106 119.300 0.044 0.000 2.540 185 C HA 0.219 4.692 4.460 0.022 0.000 0.377 185 C C 1.981 176.978 174.990 0.012 0.000 1.274 185 C CA -0.379 58.689 59.018 0.083 0.000 1.718 185 C CB -1.199 26.711 27.740 0.284 0.000 2.391 185 C HN 0.962 nan 8.230 nan 0.000 0.565 186 R N 2.230 122.676 120.500 -0.091 0.000 2.096 186 R HA -0.105 4.247 4.340 0.022 0.000 0.235 186 R C 1.986 178.268 176.300 -0.030 0.000 1.127 186 R CA 1.795 57.852 56.100 -0.072 0.000 0.968 186 R CB 0.049 30.283 30.300 -0.109 0.000 0.861 186 R HN 0.798 nan 8.270 nan 0.000 0.440 187 E N -0.393 119.813 120.200 0.011 0.000 2.077 187 E HA -0.239 4.124 4.350 0.022 0.000 0.193 187 E C 1.655 178.258 176.600 0.006 0.000 0.989 187 E CA 1.226 57.640 56.400 0.023 0.000 0.800 187 E CB -0.177 29.564 29.700 0.069 0.000 0.746 187 E HN 0.342 nan 8.360 nan 0.000 0.452 188 Y N 1.923 122.136 120.300 -0.145 0.000 2.181 188 Y HA -0.251 4.312 4.550 0.021 0.000 0.288 188 Y C 2.091 177.882 175.900 -0.181 0.000 1.146 188 Y CA 1.762 59.697 58.100 -0.275 0.000 1.164 188 Y CB -0.092 37.973 38.460 -0.658 0.000 0.982 188 Y HN -0.012 nan 8.280 nan 0.000 0.515 189 Q N 0.069 119.769 119.800 -0.168 0.000 2.124 189 Q HA -0.201 4.152 4.340 0.022 0.000 0.202 189 Q C 1.895 177.770 176.000 -0.208 0.000 0.977 189 Q CA 1.872 57.547 55.803 -0.214 0.000 0.850 189 Q CB -0.196 28.488 28.738 -0.090 0.000 0.901 189 Q HN 0.632 nan 8.270 nan 0.000 0.429 190 R N -0.998 119.412 120.500 -0.149 0.000 2.334 190 R HA 0.210 4.563 4.340 0.022 0.000 0.220 190 R C 0.786 177.009 176.300 -0.128 0.000 0.917 190 R CA 0.658 56.686 56.100 -0.119 0.000 1.073 190 R CB 0.300 30.555 30.300 -0.074 0.000 1.056 190 R HN 0.162 nan 8.270 nan 0.000 0.506 191 G N 1.180 109.868 108.800 -0.186 0.000 2.131 191 G HA2 -0.270 3.703 3.960 0.022 0.000 0.223 191 G HA3 -0.270 3.703 3.960 0.022 0.000 0.223 191 G C -0.208 174.644 174.900 -0.081 0.000 0.990 191 G CA 0.124 45.125 45.100 -0.165 0.000 0.671 191 G HN 0.492 nan 8.290 nan 0.000 0.521 192 N N -0.606 118.063 118.700 -0.052 0.000 2.351 192 N HA 0.330 5.083 4.740 0.022 0.000 0.254 192 N C -0.014 175.521 175.510 0.043 0.000 1.241 192 N CA 0.105 53.154 53.050 -0.002 0.000 0.883 192 N CB 0.813 39.297 38.487 -0.006 0.000 1.202 192 N HN 0.410 nan 8.380 nan 0.000 0.512 193 C N 2.100 121.447 119.300 0.079 0.000 2.281 193 C HA 0.254 4.727 4.460 0.022 0.000 0.336 193 C C 1.394 176.479 174.990 0.158 0.000 1.217 193 C CA -0.702 58.406 59.018 0.150 0.000 1.730 193 C CB -0.738 27.142 27.740 0.234 0.000 2.338 193 C HN 0.528 nan 8.230 nan 0.000 0.521 194 N N 4.836 123.609 118.700 0.122 0.000 2.457 194 N HA -0.065 4.687 4.740 0.022 0.000 0.180 194 N C 1.372 176.940 175.510 0.097 0.000 1.050 194 N CA 0.629 53.736 53.050 0.095 0.000 0.906 194 N CB -0.207 38.320 38.487 0.067 0.000 0.968 194 N HN 0.739 nan 8.380 nan 0.000 0.445 195 R N 0.270 120.843 120.500 0.122 0.000 2.127 195 R HA 0.166 4.519 4.340 0.022 0.000 0.217 195 R C 0.686 177.024 176.300 0.064 0.000 1.074 195 R CA 0.685 56.834 56.100 0.081 0.000 0.991 195 R CB -0.156 30.193 30.300 0.082 0.000 0.895 195 R HN 0.308 nan 8.270 nan 0.000 0.450 196 G N 1.085 109.957 108.800 0.120 0.000 2.705 196 G HA2 -0.254 3.719 3.960 0.022 0.000 0.686 196 G HA3 -0.254 3.719 3.960 0.022 0.000 0.686 196 G C 0.105 174.962 174.900 -0.072 0.000 1.285 196 G CA -0.083 45.063 45.100 0.077 0.000 0.800 196 G HN 0.294 nan 8.290 nan 0.000 0.611 197 E N 0.265 120.357 120.200 -0.181 0.000 2.130 197 E HA -0.203 4.160 4.350 0.022 0.000 0.196 197 E C 2.123 178.674 176.600 -0.081 0.000 0.998 197 E CA 1.580 57.746 56.400 -0.389 0.000 0.806 197 E CB -0.058 29.527 29.700 -0.192 0.000 0.738 197 E HN 0.474 nan 8.360 nan 0.000 0.459 198 N N 0.452 119.122 118.700 -0.050 0.000 2.457 198 N HA -0.083 4.670 4.740 0.022 0.000 0.180 198 N C 0.532 175.784 175.510 -0.431 0.000 1.050 198 N CA 0.816 53.802 53.050 -0.105 0.000 0.906 198 N CB 0.159 38.603 38.487 -0.072 0.000 0.968 198 N HN 0.205 nan 8.380 nan 0.000 0.445 199 D N -0.580 119.664 120.400 -0.260 0.000 2.423 199 D HA 0.047 4.700 4.640 0.022 0.000 0.208 199 D C 0.249 176.454 176.300 -0.159 0.000 1.068 199 D CA -0.050 53.797 54.000 -0.255 0.000 0.860 199 D CB 0.301 41.030 40.800 -0.119 0.000 0.992 199 D HN 0.053 nan 8.370 nan 0.000 0.504 200 C N 2.318 121.579 119.300 -0.065 0.000 2.601 200 C HA 0.247 4.720 4.460 0.022 0.000 0.409 200 C C 2.041 177.079 174.990 0.079 0.000 1.293 200 C CA -0.510 58.521 59.018 0.021 0.000 2.101 200 C CB 0.085 27.843 27.740 0.030 0.000 2.639 200 C HN 0.361 nan 8.230 nan 0.000 0.592 201 R N 2.491 122.933 120.500 -0.097 0.000 2.299 201 R HA 0.156 4.509 4.340 0.022 0.000 0.197 201 R C -0.572 175.484 176.300 -0.407 0.000 0.971 201 R CA 0.633 56.565 56.100 -0.279 0.000 1.030 201 R CB -0.060 29.930 30.300 -0.517 0.000 0.932 201 R HN 0.528 nan 8.270 nan 0.000 0.477 202 F N 0.633 120.626 119.950 0.071 0.000 2.575 202 F HA 0.600 5.139 4.527 0.021 0.000 0.330 202 F C 0.329 176.145 175.800 0.027 0.000 1.056 202 F CA -1.659 56.365 58.000 0.041 0.000 0.964 202 F CB 1.225 40.261 39.000 0.060 0.000 1.258 202 F HN -0.062 nan 8.300 nan 0.000 0.484 203 A N 0.111 123.019 122.820 0.147 0.000 2.388 203 A HA 0.289 4.622 4.320 0.022 0.000 0.257 203 A C -0.690 176.885 177.584 -0.014 0.000 1.095 203 A CA -0.239 51.720 52.037 -0.129 0.000 0.791 203 A CB -0.274 18.276 19.000 -0.750 0.000 1.029 203 A HN 0.852 nan 8.150 nan 0.000 0.489 204 H N 3.094 121.976 119.070 -0.314 0.000 2.680 204 H HA 0.232 4.800 4.556 0.021 0.000 0.260 204 H C -2.318 172.823 175.328 -0.310 0.000 1.328 204 H CA -1.870 53.731 56.048 -0.745 0.000 1.269 204 H CB 0.441 29.654 29.762 -0.916 0.000 1.446 204 H HN 0.516 nan 8.280 nan 0.000 0.527 205 P HA 0.046 nan 4.420 nan 0.000 0.271 205 P C 0.028 177.456 177.300 0.213 0.000 1.216 205 P CA -0.246 62.908 63.100 0.091 0.000 0.776 205 P CB 0.932 32.641 31.700 0.015 0.000 0.881 206 A N 1.993 124.923 122.820 0.183 0.000 2.366 206 A HA 0.030 4.363 4.320 0.022 0.000 0.250 206 A C 1.539 179.172 177.584 0.081 0.000 1.099 206 A CA 0.273 52.382 52.037 0.120 0.000 0.794 206 A CB -0.508 18.516 19.000 0.040 0.000 1.056 206 A HN 0.613 nan 8.150 nan 0.000 0.499 207 D N -0.093 120.340 120.400 0.055 0.000 2.158 207 D HA -0.198 4.455 4.640 0.022 0.000 0.197 207 D C 1.925 178.224 176.300 -0.000 0.000 0.995 207 D CA 2.424 56.438 54.000 0.024 0.000 0.846 207 D CB 0.034 40.841 40.800 0.011 0.000 0.941 207 D HN 0.541 nan 8.370 nan 0.000 0.456 208 S N -1.622 114.070 115.700 -0.014 0.000 2.527 208 S HA 0.016 4.499 4.470 0.022 0.000 0.222 208 S C 0.784 175.350 174.600 -0.056 0.000 0.985 208 S CA -0.070 58.106 58.200 -0.040 0.000 0.921 208 S CB -0.376 62.791 63.200 -0.054 0.000 0.772 208 S HN 0.084 nan 8.310 nan 0.000 0.529 209 T N 4.040 118.577 114.554 -0.029 0.000 2.834 209 T HA 0.314 4.677 4.350 0.022 0.000 0.298 209 T C 0.089 174.766 174.700 -0.038 0.000 0.966 209 T CA -0.003 62.084 62.100 -0.022 0.000 1.141 209 T CB 0.380 69.284 68.868 0.060 0.000 0.905 209 T HN 0.327 nan 8.240 nan 0.000 0.535 210 M N 3.592 123.148 119.600 -0.072 0.000 2.228 210 M HA 0.298 4.791 4.480 0.022 0.000 0.351 210 M C -0.116 176.161 176.300 -0.039 0.000 1.233 210 M CA 0.310 55.569 55.300 -0.068 0.000 1.129 210 M CB 0.241 32.779 32.600 -0.104 0.000 1.604 210 M HN 0.444 nan 8.290 nan 0.000 0.457 211 I N 1.882 122.430 120.570 -0.036 0.000 2.406 211 I HA 0.180 4.363 4.170 0.022 0.000 0.290 211 I C -0.320 175.782 176.117 -0.025 0.000 0.999 211 I CA -0.804 60.475 61.300 -0.034 0.000 1.124 211 I CB 1.665 39.642 38.000 -0.038 0.000 1.289 211 I HN 0.526 nan 8.210 nan 0.000 0.441 212 D N 4.801 125.190 120.400 -0.017 0.000 2.344 212 D HA 0.028 4.681 4.640 0.022 0.000 0.253 212 D C 1.330 177.619 176.300 -0.019 0.000 1.255 212 D CA -0.058 53.936 54.000 -0.011 0.000 0.894 212 D CB 1.148 41.950 40.800 0.003 0.000 1.067 212 D HN 0.678 nan 8.370 nan 0.000 0.492 213 T N 0.756 115.298 114.554 -0.020 0.000 3.113 213 T HA -0.068 4.295 4.350 0.022 0.000 0.263 213 T C 1.378 176.065 174.700 -0.021 0.000 1.143 213 T CA 0.245 62.330 62.100 -0.024 0.000 1.090 213 T CB 0.008 68.862 68.868 -0.024 0.000 0.922 213 T HN 0.278 nan 8.240 nan 0.000 0.521 214 N N 2.679 121.369 118.700 -0.015 0.000 2.166 214 N HA -0.093 4.660 4.740 0.022 0.000 0.186 214 N C 0.986 176.487 175.510 -0.015 0.000 1.019 214 N CA 1.826 54.869 53.050 -0.012 0.000 0.856 214 N CB -0.106 38.377 38.487 -0.006 0.000 0.993 214 N HN 0.793 nan 8.380 nan 0.000 0.426 215 D N -2.031 118.358 120.400 -0.017 0.000 2.556 215 D HA 0.050 4.703 4.640 0.022 0.000 0.237 215 D C -0.329 175.949 176.300 -0.036 0.000 1.296 215 D CA -0.461 53.526 54.000 -0.022 0.000 0.807 215 D CB -0.785 40.009 40.800 -0.010 0.000 1.084 215 D HN -0.154 nan 8.370 nan 0.000 0.510 216 N N 0.623 119.298 118.700 -0.041 0.000 2.714 216 N HA -0.174 4.579 4.740 0.022 0.000 0.253 216 N C -0.993 174.480 175.510 -0.061 0.000 1.024 216 N CA 1.362 54.378 53.050 -0.057 0.000 0.726 216 N CB -1.375 37.064 38.487 -0.079 0.000 0.908 216 N HN 0.622 nan 8.380 nan 0.000 0.542 217 T N -3.457 111.071 114.554 -0.043 0.000 2.942 217 T HA 0.787 5.150 4.350 0.022 0.000 0.289 217 T C 0.387 175.058 174.700 -0.049 0.000 1.044 217 T CA -0.309 61.765 62.100 -0.043 0.000 1.023 217 T CB 2.093 70.955 68.868 -0.010 0.000 1.123 217 T HN 0.514 nan 8.240 nan 0.000 0.512 218 V N -1.310 118.558 119.914 -0.077 0.000 2.881 218 V HA 0.840 4.973 4.120 0.022 0.000 0.316 218 V C -0.281 175.850 176.094 0.061 0.000 1.070 218 V CA -0.781 61.491 62.300 -0.047 0.000 0.976 218 V CB 1.557 33.258 31.823 -0.203 0.000 1.038 218 V HN 1.045 nan 8.190 nan 0.000 0.446 219 T N 2.506 117.164 114.554 0.173 0.000 2.771 219 T HA 0.542 4.905 4.350 0.022 0.000 0.281 219 T C -0.124 174.766 174.700 0.317 0.000 0.982 219 T CA -0.256 61.985 62.100 0.235 0.000 0.978 219 T CB 1.293 70.340 68.868 0.300 0.000 0.930 219 T HN 0.692 nan 8.240 nan 0.000 0.447 220 V N 2.666 122.715 119.914 0.225 0.000 2.715 220 V HA 0.072 4.205 4.120 0.022 0.000 0.299 220 V C 1.012 177.176 176.094 0.117 0.000 1.054 220 V CA -0.738 61.700 62.300 0.230 0.000 1.077 220 V CB 0.866 32.787 31.823 0.164 0.000 0.972 220 V HN 1.079 nan 8.190 nan 0.000 0.484 221 C N 7.474 126.886 119.300 0.187 0.000 2.555 221 C HA 0.184 4.657 4.460 0.022 0.000 0.385 221 C C 1.738 176.762 174.990 0.056 0.000 1.296 221 C CA -0.596 58.505 59.018 0.139 0.000 1.757 221 C CB -0.650 27.305 27.740 0.359 0.000 2.445 221 C HN 0.904 nan 8.230 nan 0.000 0.571 222 M N 3.124 122.694 119.600 -0.049 0.000 2.175 222 M HA -0.040 4.453 4.480 0.022 0.000 0.264 222 M C 1.773 178.065 176.300 -0.014 0.000 1.063 222 M CA 1.577 56.856 55.300 -0.035 0.000 1.119 222 M CB -1.018 31.540 32.600 -0.070 0.000 1.377 222 M HN 0.702 nan 8.290 nan 0.000 0.415 223 D N -0.551 119.852 120.400 0.004 0.000 2.116 223 D HA -0.218 4.435 4.640 0.022 0.000 0.193 223 D C 1.893 178.177 176.300 -0.027 0.000 0.998 223 D CA 1.320 55.322 54.000 0.003 0.000 0.836 223 D CB -0.430 40.395 40.800 0.042 0.000 0.951 223 D HN 0.401 nan 8.370 nan 0.000 0.449 224 Y N 1.576 121.776 120.300 -0.167 0.000 2.145 224 Y HA -0.160 4.401 4.550 0.018 0.000 0.286 224 Y C 2.279 178.063 175.900 -0.193 0.000 1.145 224 Y CA 1.546 59.468 58.100 -0.297 0.000 1.148 224 Y CB -0.278 37.836 38.460 -0.577 0.000 0.981 224 Y HN 0.031 nan 8.280 nan 0.000 0.507 225 I N -2.036 118.518 120.570 -0.026 0.000 2.617 225 I HA -0.079 4.104 4.170 0.022 0.000 0.256 225 I C 1.746 177.793 176.117 -0.116 0.000 1.167 225 I CA 1.497 62.754 61.300 -0.072 0.000 1.469 225 I CB -0.340 37.668 38.000 0.014 0.000 1.098 225 I HN -0.026 nan 8.210 nan 0.000 0.436 226 K N 0.996 121.339 120.400 -0.095 0.000 2.352 226 K HA 0.347 4.680 4.320 0.022 0.000 0.194 226 K C 1.005 177.545 176.600 -0.100 0.000 1.038 226 K CA 0.508 56.745 56.287 -0.084 0.000 1.023 226 K CB 0.882 33.349 32.500 -0.054 0.000 0.840 226 K HN 0.591 nan 8.250 nan 0.000 0.519 227 G N -0.053 108.668 108.800 -0.131 0.000 3.453 227 G HA2 0.286 4.259 3.960 0.022 0.000 0.165 227 G HA3 0.286 4.259 3.960 0.022 0.000 0.165 227 G C -1.335 173.458 174.900 -0.178 0.000 1.220 227 G CA -0.523 44.502 45.100 -0.126 0.000 1.305 227 G HN -0.020 nan 8.290 nan 0.000 0.695 228 R N -1.007 119.416 120.500 -0.127 0.000 2.621 228 R HA 0.596 4.949 4.340 0.022 0.000 0.292 228 R C -1.569 174.693 176.300 -0.063 0.000 0.969 228 R CA -0.382 55.643 56.100 -0.126 0.000 0.887 228 R CB 2.012 32.269 30.300 -0.073 0.000 1.180 228 R HN 0.549 nan 8.270 nan 0.000 0.450 229 C N 3.087 122.366 119.300 -0.035 0.000 2.281 229 C HA 0.366 4.839 4.460 0.022 0.000 0.323 229 C C 1.357 176.417 174.990 0.116 0.000 1.270 229 C CA -0.374 58.684 59.018 0.067 0.000 1.559 229 C CB 0.446 28.241 27.740 0.091 0.000 2.239 229 C HN 0.983 nan 8.230 nan 0.000 0.488 230 S N 4.761 120.521 115.700 0.101 0.000 2.575 230 S HA 0.181 4.663 4.470 0.022 0.000 0.215 230 S C 0.544 175.211 174.600 0.113 0.000 0.966 230 S CA -0.149 58.107 58.200 0.093 0.000 0.911 230 S CB -0.154 63.080 63.200 0.057 0.000 0.780 230 S HN 0.793 nan 8.310 nan 0.000 0.514 231 R N 2.340 122.930 120.500 0.149 0.000 2.351 231 R HA 0.212 4.565 4.340 0.022 0.000 0.318 231 R C 0.544 176.913 176.300 0.115 0.000 1.055 231 R CA 0.146 56.319 56.100 0.121 0.000 0.968 231 R CB 0.126 30.501 30.300 0.126 0.000 0.974 231 R HN 0.590 nan 8.270 nan 0.000 0.439 232 E N 1.966 122.207 120.200 0.068 0.000 2.204 232 E HA -0.127 4.235 4.350 0.022 0.000 0.194 232 E C -0.062 176.541 176.600 0.005 0.000 0.989 232 E CA 1.117 57.544 56.400 0.045 0.000 0.824 232 E CB 0.235 29.955 29.700 0.035 0.000 0.756 232 E HN 0.334 nan 8.360 nan 0.000 0.477 233 K N 0.643 121.039 120.400 -0.007 0.000 3.206 233 K HA 0.207 4.540 4.320 0.022 0.000 0.180 233 K C -1.008 175.557 176.600 -0.058 0.000 1.088 233 K CA -0.404 55.861 56.287 -0.037 0.000 0.872 233 K CB 0.790 33.277 32.500 -0.021 0.000 0.976 233 K HN -0.000 nan 8.250 nan 0.000 0.564 234 C N 2.412 121.655 119.300 -0.096 0.000 2.657 234 C HA 0.036 4.509 4.460 0.022 0.000 0.420 234 C C 1.832 176.743 174.990 -0.132 0.000 1.323 234 C CA 0.127 59.094 59.018 -0.086 0.000 1.894 234 C CB 0.006 27.680 27.740 -0.111 0.000 2.681 234 C HN 0.777 nan 8.230 nan 0.000 0.613 235 K N 2.875 123.175 120.400 -0.167 0.000 2.365 235 K HA 0.023 4.356 4.320 0.022 0.000 0.197 235 K C -0.383 176.003 176.600 -0.357 0.000 1.042 235 K CA 0.760 56.872 56.287 -0.291 0.000 0.987 235 K CB -0.046 32.217 32.500 -0.395 0.000 0.779 235 K HN 0.698 nan 8.250 nan 0.000 0.484 236 Y N 0.514 120.829 120.300 0.026 0.000 2.403 236 Y HA 0.320 4.876 4.550 0.010 0.000 0.323 236 Y C -0.078 175.874 175.900 0.087 0.000 1.226 236 Y CA -2.011 56.139 58.100 0.083 0.000 1.235 236 Y CB 0.538 39.067 38.460 0.116 0.000 1.248 236 Y HN -0.117 nan 8.280 nan 0.000 0.489 237 F N 2.228 122.272 119.950 0.156 0.000 2.427 237 F HA 0.266 4.805 4.527 0.020 0.000 0.352 237 F C -0.133 175.710 175.800 0.071 0.000 1.100 237 F CA -0.840 57.177 58.000 0.029 0.000 1.191 237 F CB 0.160 39.181 39.000 0.036 0.000 1.128 237 F HN 0.447 nan 8.300 nan 0.000 0.533 238 H N 6.826 125.363 119.070 -0.888 0.000 2.746 238 H HA 0.262 4.829 4.556 0.018 0.000 0.269 238 H C -2.199 172.272 175.328 -1.428 0.000 1.248 238 H CA -2.171 53.084 56.048 -1.322 0.000 1.258 238 H CB 0.353 29.228 29.762 -1.477 0.000 1.441 238 H HN 0.375 nan 8.280 nan 0.000 0.508 239 P HA 0.117 nan 4.420 nan 0.000 0.278 239 P C -2.518 174.618 177.300 -0.272 0.000 1.238 239 P CA -1.751 60.901 63.100 -0.745 0.000 0.794 239 P CB 0.562 32.118 31.700 -0.240 0.000 0.955 240 P HA -0.002 nan 4.420 nan 0.000 0.270 240 P C 0.756 178.034 177.300 -0.037 0.000 1.223 240 P CA 0.041 63.114 63.100 -0.045 0.000 0.785 240 P CB 0.249 31.966 31.700 0.029 0.000 0.923 241 A N 2.200 125.050 122.820 0.049 0.000 1.903 241 A HA -0.267 4.066 4.320 0.022 0.000 0.219 241 A C 1.944 179.546 177.584 0.029 0.000 1.191 241 A CA 2.155 54.218 52.037 0.043 0.000 0.638 241 A CB -1.889 17.146 19.000 0.059 0.000 0.823 241 A HN 0.822 nan 8.150 nan 0.000 0.451 242 H N -0.864 118.202 119.070 -0.007 0.000 2.546 242 H HA 0.135 4.704 4.556 0.023 0.000 0.277 242 H C 1.458 176.783 175.328 -0.004 0.000 1.004 242 H CA 1.196 57.237 56.048 -0.012 0.000 1.231 242 H CB -0.450 29.296 29.762 -0.026 0.000 1.382 242 H HN 0.468 nan 8.280 nan 0.000 0.580 243 L N 0.682 121.593 121.223 -0.521 0.000 2.567 243 L HA 0.114 4.467 4.340 0.022 0.000 0.225 243 L C 0.516 177.328 176.870 -0.096 0.000 1.119 243 L CA 0.070 54.722 54.840 -0.313 0.000 0.871 243 L CB 0.098 41.989 42.059 -0.280 0.000 1.036 243 L HN 0.201 nan 8.230 nan 0.000 0.459 244 Q N 0.051 119.812 119.800 -0.065 0.000 2.260 244 Q HA 0.507 4.860 4.340 0.022 0.000 0.238 244 Q C 0.378 176.372 176.000 -0.010 0.000 0.948 244 Q CA -0.523 55.271 55.803 -0.016 0.000 0.895 244 Q CB 1.446 30.180 28.738 -0.007 0.000 1.218 244 Q HN 0.204 nan 8.270 nan 0.000 0.470 245 A N 0.000 122.819 122.820 -0.001 0.000 0.000 245 A HA 0.000 4.333 4.320 0.022 0.000 0.000 245 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 245 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 245 A HN 0.000 nan 8.150 nan 0.000 0.000