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_B DATA FIRST_RESID 178 DATA SEQUENCE RTDRLEVCRE YQRGNCNRGE NDCRFAHPAD STMIDTNDNT VTVCMDYIKG DATA SEQUENCE RCSREKCKYF HPPAHLQ 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 0.000 176.313 176.300 0.022 0.000 0.893 178 R CA 0.000 56.112 56.100 0.020 0.000 0.921 178 R CB 0.000 30.313 30.300 0.022 0.000 0.687 179 T N -2.878 111.687 114.554 0.018 0.000 2.915 179 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 179 T C 1.004 175.723 174.700 0.030 0.000 1.071 179 T CA 1.709 63.820 62.100 0.019 0.000 1.132 179 T CB -0.269 68.606 68.868 0.012 0.000 0.878 179 T HN 0.706 nan 8.240 nan 0.000 0.479 180 D N 0.731 121.151 120.400 0.033 0.000 2.336 180 D HA 0.056 4.695 4.640 -0.000 0.000 0.228 180 D C 0.374 176.717 176.300 0.072 0.000 1.120 180 D CA -0.365 53.665 54.000 0.050 0.000 0.839 180 D CB -0.200 40.618 40.800 0.030 0.000 0.932 180 D HN 0.367 nan 8.370 nan 0.000 0.509 181 R N 0.419 120.954 120.500 0.058 0.000 2.451 181 R HA 0.537 4.877 4.340 -0.000 0.000 0.307 181 R C -0.732 175.592 176.300 0.040 0.000 0.965 181 R CA -0.563 55.571 56.100 0.056 0.000 0.865 181 R CB 2.003 32.330 30.300 0.045 0.000 1.174 181 R HN 0.019 nan 8.270 nan 0.000 0.455 182 L N 1.812 123.050 121.223 0.025 0.000 2.329 182 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 182 L C 0.333 177.190 176.870 -0.022 0.000 1.014 182 L CA -0.874 53.967 54.840 0.002 0.000 0.814 182 L CB 1.956 44.014 42.059 -0.002 0.000 1.257 182 L HN 0.569 nan 8.230 nan 0.000 0.424 183 E N 1.766 121.987 120.200 0.035 0.000 2.415 183 E HA 0.159 4.508 4.350 -0.000 0.000 0.263 183 E C -0.921 175.726 176.600 0.079 0.000 0.995 183 E CA -0.498 55.952 56.400 0.084 0.000 0.915 183 E CB 1.124 30.945 29.700 0.202 0.000 0.951 183 E HN 0.304 nan 8.360 nan 0.000 0.449 184 V N 5.199 125.123 119.914 0.017 0.000 2.686 184 V HA -0.052 4.068 4.120 -0.000 0.000 0.295 184 V C 0.426 176.543 176.094 0.037 0.000 1.055 184 V CA -0.760 61.540 62.300 -0.000 0.000 1.050 184 V CB 1.089 32.893 31.823 -0.032 0.000 0.984 184 V HN 0.890 nan 8.190 nan 0.000 0.482 185 C N 6.813 126.179 119.300 0.110 0.000 2.667 185 C HA 0.131 4.591 4.460 -0.000 0.000 0.392 185 C C 2.030 177.019 174.990 -0.002 0.000 1.332 185 C CA -0.303 58.749 59.018 0.056 0.000 1.594 185 C CB -1.369 26.558 27.740 0.311 0.000 2.345 185 C HN 0.969 nan 8.230 nan 0.000 0.594 186 R N 2.353 122.776 120.500 -0.129 0.000 2.115 186 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 186 R C 1.733 177.998 176.300 -0.060 0.000 1.111 186 R CA 1.679 57.725 56.100 -0.090 0.000 0.976 186 R CB 0.084 30.308 30.300 -0.127 0.000 0.870 186 R HN 0.742 nan 8.270 nan 0.000 0.445 187 E N -0.192 119.975 120.200 -0.055 0.000 2.072 187 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 187 E C 1.514 178.117 176.600 0.005 0.000 0.985 187 E CA 0.972 57.359 56.400 -0.020 0.000 0.801 187 E CB -0.337 29.362 29.700 -0.002 0.000 0.750 187 E HN 0.314 nan 8.360 nan 0.000 0.452 188 Y N 1.703 121.934 120.300 -0.116 0.000 2.207 188 Y HA -0.264 4.286 4.550 -0.000 0.000 0.287 188 Y C 1.888 177.690 175.900 -0.164 0.000 1.156 188 Y CA 1.832 59.799 58.100 -0.222 0.000 1.182 188 Y CB -0.094 38.073 38.460 -0.490 0.000 0.979 188 Y HN 0.070 nan 8.280 nan 0.000 0.521 189 Q N -0.084 119.662 119.800 -0.089 0.000 2.226 189 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 189 Q C 1.534 177.432 176.000 -0.170 0.000 0.975 189 Q CA 1.626 57.344 55.803 -0.141 0.000 0.866 189 Q CB -0.151 28.554 28.738 -0.055 0.000 0.915 189 Q HN 0.616 nan 8.270 nan 0.000 0.440 190 R N -1.219 119.196 120.500 -0.141 0.000 2.468 190 R HA 0.288 4.628 4.340 -0.000 0.000 0.280 190 R C 0.615 176.837 176.300 -0.131 0.000 0.963 190 R CA 0.487 56.516 56.100 -0.119 0.000 1.083 190 R CB 0.282 30.535 30.300 -0.078 0.000 1.200 190 R HN 0.088 nan 8.270 nan 0.000 0.541 191 G N 1.726 110.408 108.800 -0.196 0.000 2.176 191 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 191 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 191 G C -0.061 174.783 174.900 -0.093 0.000 1.024 191 G CA 0.418 45.409 45.100 -0.182 0.000 0.755 191 G HN 0.487 nan 8.290 nan 0.000 0.507 192 N N -0.962 117.701 118.700 -0.063 0.000 2.365 192 N HA 0.280 5.020 4.740 -0.000 0.000 0.257 192 N C 1.468 176.995 175.510 0.028 0.000 1.287 192 N CA 0.603 53.644 53.050 -0.016 0.000 0.882 192 N CB -0.217 38.257 38.487 -0.021 0.000 1.250 192 N HN 0.387 nan 8.380 nan 0.000 0.507 193 C N 0.044 119.386 119.300 0.069 0.000 2.602 193 C HA 0.275 4.735 4.460 -0.000 0.000 0.282 193 C C 1.049 176.125 174.990 0.143 0.000 1.313 193 C CA 0.501 59.605 59.018 0.144 0.000 1.699 193 C CB -0.972 26.923 27.740 0.258 0.000 2.124 193 C HN 0.707 nan 8.230 nan 0.000 0.509 194 N N 0.558 119.349 118.700 0.151 0.000 2.758 194 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 194 N C -0.745 174.845 175.510 0.135 0.000 1.076 194 N CA 0.700 53.824 53.050 0.124 0.000 0.696 194 N CB -1.298 37.234 38.487 0.076 0.000 0.979 194 N HN 0.754 nan 8.380 nan 0.000 0.550 195 R N -0.820 119.797 120.500 0.195 0.000 2.750 195 R HA 0.673 5.012 4.340 -0.000 0.000 0.281 195 R C 0.810 177.212 176.300 0.170 0.000 0.972 195 R CA -0.422 55.770 56.100 0.152 0.000 0.912 195 R CB 1.191 31.574 30.300 0.138 0.000 1.187 195 R HN 0.161 nan 8.270 nan 0.000 0.464 196 G N 0.321 109.175 108.800 0.090 0.000 2.636 196 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.246 196 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.246 196 G C 0.799 175.700 174.900 0.002 0.000 1.216 196 G CA -0.298 44.846 45.100 0.073 0.000 0.854 196 G HN 0.897 nan 8.290 nan 0.000 0.572 197 E N 0.134 120.333 120.200 -0.002 0.000 2.209 197 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 197 E C 1.343 177.960 176.600 0.029 0.000 0.993 197 E CA 1.279 57.619 56.400 -0.099 0.000 0.819 197 E CB -0.103 29.591 29.700 -0.010 0.000 0.745 197 E HN 0.381 nan 8.360 nan 0.000 0.477 198 N N 0.852 119.572 118.700 0.032 0.000 2.457 198 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 198 N C 0.774 176.127 175.510 -0.263 0.000 1.050 198 N CA 1.074 54.117 53.050 -0.012 0.000 0.906 198 N CB 0.084 38.555 38.487 -0.028 0.000 0.968 198 N HN 0.303 nan 8.380 nan 0.000 0.445 199 D N -0.328 119.986 120.400 -0.142 0.000 2.338 199 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 199 D C 0.488 176.732 176.300 -0.093 0.000 0.967 199 D CA 0.076 53.990 54.000 -0.143 0.000 0.896 199 D CB -0.212 40.556 40.800 -0.054 0.000 1.028 199 D HN 0.053 nan 8.370 nan 0.000 0.493 200 C N 2.102 121.371 119.300 -0.052 0.000 2.653 200 C HA 0.178 4.638 4.460 -0.000 0.000 0.421 200 C C 1.543 176.597 174.990 0.106 0.000 1.334 200 C CA -0.295 58.728 59.018 0.008 0.000 1.885 200 C CB -0.502 27.150 27.740 -0.147 0.000 2.645 200 C HN 0.198 nan 8.230 nan 0.000 0.601 201 R N 3.002 123.542 120.500 0.067 0.000 2.388 201 R HA 0.240 4.580 4.340 -0.000 0.000 0.247 201 R C -0.780 175.262 176.300 -0.429 0.000 0.931 201 R CA 0.275 56.315 56.100 -0.101 0.000 1.082 201 R CB 0.131 30.301 30.300 -0.215 0.000 1.135 201 R HN 0.614 nan 8.270 nan 0.000 0.525 202 F N -0.395 119.564 119.950 0.014 0.000 2.618 202 F HA 0.553 5.080 4.527 -0.000 0.000 0.332 202 F C 0.375 176.142 175.800 -0.055 0.000 1.061 202 F CA -1.606 56.389 58.000 -0.008 0.000 0.974 202 F CB 0.800 39.819 39.000 0.031 0.000 1.310 202 F HN -0.181 nan 8.300 nan 0.000 0.491 203 A N -0.117 122.761 122.820 0.096 0.000 2.401 203 A HA 0.301 4.621 4.320 -0.000 0.000 0.259 203 A C -0.865 176.724 177.584 0.009 0.000 1.103 203 A CA -0.221 51.738 52.037 -0.131 0.000 0.789 203 A CB -0.318 18.289 19.000 -0.654 0.000 1.035 203 A HN 0.870 nan 8.150 nan 0.000 0.491 204 H N 3.150 122.101 119.070 -0.198 0.000 2.680 204 H HA 0.247 4.803 4.556 -0.000 0.000 0.260 204 H C -2.300 172.957 175.328 -0.118 0.000 1.328 204 H CA -1.824 53.952 56.048 -0.454 0.000 1.269 204 H CB 0.499 29.817 29.762 -0.740 0.000 1.446 204 H HN 0.511 nan 8.280 nan 0.000 0.527 205 P HA 0.066 nan 4.420 nan 0.000 0.271 205 P C -0.129 177.287 177.300 0.194 0.000 1.218 205 P CA -0.345 62.827 63.100 0.120 0.000 0.780 205 P CB 0.883 32.593 31.700 0.017 0.000 0.901 206 A N 2.242 125.161 122.820 0.164 0.000 2.366 206 A HA 0.066 4.386 4.320 -0.000 0.000 0.250 206 A C 1.233 178.859 177.584 0.070 0.000 1.099 206 A CA -0.027 52.071 52.037 0.102 0.000 0.794 206 A CB -0.223 18.795 19.000 0.030 0.000 1.056 206 A HN 0.544 nan 8.150 nan 0.000 0.499 207 D N 0.378 120.806 120.400 0.046 0.000 2.149 207 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 207 D C 2.254 178.551 176.300 -0.004 0.000 0.990 207 D CA 2.108 56.119 54.000 0.017 0.000 0.839 207 D CB -0.319 40.484 40.800 0.006 0.000 0.948 207 D HN 0.637 nan 8.370 nan 0.000 0.460 208 S N -0.520 115.171 115.700 -0.015 0.000 2.481 208 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 208 S C 1.003 175.571 174.600 -0.052 0.000 0.996 208 S CA 0.171 58.348 58.200 -0.038 0.000 0.942 208 S CB -0.433 62.736 63.200 -0.051 0.000 0.768 208 S HN -0.013 nan 8.310 nan 0.000 0.520 209 T N 4.194 118.732 114.554 -0.027 0.000 2.799 209 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 209 T C 0.141 174.817 174.700 -0.040 0.000 0.947 209 T CA -0.038 62.050 62.100 -0.020 0.000 1.141 209 T CB 0.275 69.181 68.868 0.063 0.000 0.891 209 T HN 0.343 nan 8.240 nan 0.000 0.533 210 M N 3.740 123.290 119.600 -0.082 0.000 2.248 210 M HA 0.222 4.702 4.480 -0.000 0.000 0.345 210 M C -0.077 176.199 176.300 -0.039 0.000 1.243 210 M CA 0.575 55.830 55.300 -0.075 0.000 1.090 210 M CB 0.068 32.596 32.600 -0.120 0.000 1.683 210 M HN 0.460 nan 8.290 nan 0.000 0.450 211 I N 1.978 122.529 120.570 -0.032 0.000 2.406 211 I HA 0.184 4.353 4.170 -0.000 0.000 0.290 211 I C -0.333 175.773 176.117 -0.017 0.000 0.999 211 I CA -0.791 60.494 61.300 -0.026 0.000 1.124 211 I CB 1.743 39.726 38.000 -0.028 0.000 1.289 211 I HN 0.520 nan 8.210 nan 0.000 0.441 212 D N 4.634 125.030 120.400 -0.008 0.000 2.336 212 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 212 D C 1.314 177.610 176.300 -0.005 0.000 1.213 212 D CA -0.108 53.892 54.000 -0.001 0.000 0.870 212 D CB 1.236 42.044 40.800 0.012 0.000 1.076 212 D HN 0.678 nan 8.370 nan 0.000 0.483 213 T N 0.781 115.331 114.554 -0.007 0.000 3.072 213 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 213 T C 1.361 176.057 174.700 -0.006 0.000 1.127 213 T CA 0.655 62.749 62.100 -0.010 0.000 1.107 213 T CB -0.255 68.606 68.868 -0.012 0.000 0.910 213 T HN 0.328 nan 8.240 nan 0.000 0.513 214 N N 2.145 120.844 118.700 -0.002 0.000 2.331 214 N HA -0.040 4.700 4.740 -0.000 0.000 0.180 214 N C 0.875 176.386 175.510 0.002 0.000 1.019 214 N CA 1.251 54.302 53.050 0.001 0.000 0.881 214 N CB 0.076 38.566 38.487 0.004 0.000 0.972 214 N HN 0.694 nan 8.380 nan 0.000 0.435 215 D N -2.171 118.231 120.400 0.003 0.000 2.538 215 D HA 0.059 4.699 4.640 -0.000 0.000 0.241 215 D C -0.449 175.852 176.300 0.002 0.000 1.297 215 D CA -0.419 53.584 54.000 0.005 0.000 0.804 215 D CB -0.814 39.993 40.800 0.011 0.000 1.122 215 D HN -0.122 nan 8.370 nan 0.000 0.519 216 N N 0.656 119.353 118.700 -0.005 0.000 2.705 216 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 216 N C -0.980 174.522 175.510 -0.014 0.000 1.008 216 N CA 1.439 54.481 53.050 -0.012 0.000 0.742 216 N CB -1.267 37.210 38.487 -0.017 0.000 0.906 216 N HN 0.628 nan 8.380 nan 0.000 0.541 217 T N -3.509 111.037 114.554 -0.013 0.000 2.930 217 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 217 T C 0.329 175.008 174.700 -0.034 0.000 1.052 217 T CA -0.348 61.740 62.100 -0.021 0.000 1.017 217 T CB 2.000 70.870 68.868 0.004 0.000 1.137 217 T HN 0.491 nan 8.240 nan 0.000 0.511 218 V N -1.253 118.620 119.914 -0.068 0.000 2.769 218 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 218 V C -0.179 175.955 176.094 0.068 0.000 1.058 218 V CA -0.777 61.499 62.300 -0.039 0.000 0.952 218 V CB 1.463 33.169 31.823 -0.195 0.000 1.019 218 V HN 1.039 nan 8.190 nan 0.000 0.445 219 T N 2.796 117.455 114.554 0.176 0.000 2.767 219 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 219 T C -0.042 174.863 174.700 0.342 0.000 0.973 219 T CA -0.245 62.005 62.100 0.250 0.000 0.996 219 T CB 1.307 70.372 68.868 0.330 0.000 0.927 219 T HN 0.683 nan 8.240 nan 0.000 0.456 220 V N 2.764 122.824 119.914 0.244 0.000 2.637 220 V HA 0.045 4.165 4.120 -0.000 0.000 0.296 220 V C 1.054 177.231 176.094 0.138 0.000 1.046 220 V CA -0.718 61.727 62.300 0.241 0.000 1.066 220 V CB 0.735 32.660 31.823 0.170 0.000 0.968 220 V HN 1.090 nan 8.190 nan 0.000 0.483 221 C N 7.796 127.220 119.300 0.206 0.000 2.619 221 C HA 0.158 4.618 4.460 -0.000 0.000 0.389 221 C C 1.788 176.811 174.990 0.054 0.000 1.314 221 C CA -0.611 58.498 59.018 0.151 0.000 1.678 221 C CB -0.858 27.103 27.740 0.368 0.000 2.398 221 C HN 0.899 nan 8.230 nan 0.000 0.582 222 M N 3.178 122.742 119.600 -0.061 0.000 2.159 222 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 222 M C 1.807 178.091 176.300 -0.027 0.000 1.063 222 M CA 1.683 56.955 55.300 -0.047 0.000 1.110 222 M CB -1.063 31.487 32.600 -0.084 0.000 1.374 222 M HN 0.690 nan 8.290 nan 0.000 0.411 223 D N -0.558 119.834 120.400 -0.013 0.000 2.116 223 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 223 D C 1.908 178.185 176.300 -0.039 0.000 0.998 223 D CA 1.366 55.359 54.000 -0.010 0.000 0.836 223 D CB -0.500 40.318 40.800 0.029 0.000 0.951 223 D HN 0.410 nan 8.370 nan 0.000 0.449 224 Y N 1.179 121.371 120.300 -0.179 0.000 2.145 224 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 224 Y C 2.214 177.999 175.900 -0.193 0.000 1.145 224 Y CA 1.168 59.086 58.100 -0.304 0.000 1.148 224 Y CB -0.198 37.904 38.460 -0.597 0.000 0.981 224 Y HN -0.115 nan 8.280 nan 0.000 0.507 225 I N 0.676 121.213 120.570 -0.056 0.000 2.264 225 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 225 I C 2.160 178.191 176.117 -0.143 0.000 1.111 225 I CA 1.627 62.871 61.300 -0.094 0.000 1.382 225 I CB -1.289 36.703 38.000 -0.015 0.000 1.060 225 I HN 0.197 nan 8.210 nan 0.000 0.418 226 K N 0.719 121.048 120.400 -0.119 0.000 2.486 226 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 226 K C 1.236 177.754 176.600 -0.137 0.000 1.033 226 K CA 1.118 57.342 56.287 -0.105 0.000 1.004 226 K CB -0.029 32.428 32.500 -0.072 0.000 0.798 226 K HN 0.380 nan 8.250 nan 0.000 0.495 227 G N -0.501 108.171 108.800 -0.215 0.000 2.367 227 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.181 227 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.181 227 G C -0.238 174.514 174.900 -0.246 0.000 1.000 227 G CA -0.114 44.843 45.100 -0.239 0.000 0.693 227 G HN 0.267 nan 8.290 nan 0.000 0.480 228 R N -0.511 119.866 120.500 -0.205 0.000 2.572 228 R HA 0.525 4.865 4.340 -0.000 0.000 0.273 228 R C -1.848 174.415 176.300 -0.062 0.000 1.168 228 R CA -0.128 55.893 56.100 -0.131 0.000 1.021 228 R CB 0.988 31.244 30.300 -0.074 0.000 1.249 228 R HN 0.474 nan 8.270 nan 0.000 0.423 229 C N 3.882 123.177 119.300 -0.009 0.000 2.381 229 C HA 0.377 4.837 4.460 -0.000 0.000 0.328 229 C C 1.343 176.411 174.990 0.131 0.000 1.190 229 C CA -0.280 58.783 59.018 0.076 0.000 1.369 229 C CB 1.155 28.944 27.740 0.082 0.000 2.029 229 C HN 0.947 nan 8.230 nan 0.000 0.448 230 S N 4.498 120.261 115.700 0.104 0.000 2.593 230 S HA 0.152 4.622 4.470 -0.000 0.000 0.217 230 S C 0.518 175.183 174.600 0.108 0.000 0.966 230 S CA -0.081 58.175 58.200 0.094 0.000 0.914 230 S CB -0.171 63.064 63.200 0.058 0.000 0.776 230 S HN 0.820 nan 8.310 nan 0.000 0.523 231 R N 1.818 122.404 120.500 0.143 0.000 2.248 231 R HA 0.244 4.583 4.340 -0.000 0.000 0.328 231 R C 0.356 176.713 176.300 0.096 0.000 1.067 231 R CA -0.044 56.124 56.100 0.112 0.000 0.924 231 R CB 0.461 30.832 30.300 0.117 0.000 1.013 231 R HN 0.527 nan 8.270 nan 0.000 0.454 232 E N 1.967 122.199 120.200 0.055 0.000 2.274 232 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 232 E C 0.015 176.608 176.600 -0.012 0.000 0.996 232 E CA 1.034 57.451 56.400 0.029 0.000 0.840 232 E CB 0.287 30.003 29.700 0.027 0.000 0.772 232 E HN 0.326 nan 8.360 nan 0.000 0.491 233 K N 0.739 121.129 120.400 -0.017 0.000 3.237 233 K HA 0.184 4.503 4.320 -0.000 0.000 0.197 233 K C -0.885 175.680 176.600 -0.057 0.000 1.133 233 K CA -0.382 55.880 56.287 -0.042 0.000 0.944 233 K CB 0.746 33.231 32.500 -0.024 0.000 0.952 233 K HN -0.005 nan 8.250 nan 0.000 0.515 234 C N 2.374 121.618 119.300 -0.093 0.000 2.657 234 C HA 0.043 4.503 4.460 -0.000 0.000 0.420 234 C C 1.815 176.739 174.990 -0.111 0.000 1.323 234 C CA 0.078 59.057 59.018 -0.066 0.000 1.894 234 C CB 0.003 27.697 27.740 -0.077 0.000 2.681 234 C HN 0.769 nan 8.230 nan 0.000 0.613 235 K N 2.921 123.236 120.400 -0.142 0.000 2.418 235 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 235 K C -0.426 175.946 176.600 -0.381 0.000 1.035 235 K CA 0.747 56.861 56.287 -0.289 0.000 1.003 235 K CB -0.037 32.230 32.500 -0.389 0.000 0.793 235 K HN 0.712 nan 8.250 nan 0.000 0.494 236 Y N 0.438 120.759 120.300 0.036 0.000 2.453 236 Y HA 0.337 4.888 4.550 0.000 0.000 0.326 236 Y C -0.103 175.857 175.900 0.100 0.000 1.186 236 Y CA -1.997 56.159 58.100 0.093 0.000 1.200 236 Y CB 0.614 39.147 38.460 0.122 0.000 1.247 236 Y HN -0.114 nan 8.280 nan 0.000 0.482 237 F N 1.998 122.050 119.950 0.170 0.000 2.396 237 F HA 0.302 4.829 4.527 -0.000 0.000 0.343 237 F C -0.199 175.663 175.800 0.104 0.000 1.104 237 F CA -0.847 57.180 58.000 0.044 0.000 1.161 237 F CB 0.323 39.349 39.000 0.044 0.000 1.146 237 F HN 0.452 nan 8.300 nan 0.000 0.522 238 H N 6.351 124.834 119.070 -0.978 0.000 2.700 238 H HA 0.265 4.820 4.556 -0.000 0.000 0.269 238 H C -2.242 172.224 175.328 -1.438 0.000 1.222 238 H CA -2.223 53.037 56.048 -1.312 0.000 1.254 238 H CB 0.388 29.285 29.762 -1.442 0.000 1.413 238 H HN 0.350 nan 8.280 nan 0.000 0.507 239 P HA 0.101 nan 4.420 nan 0.000 0.276 239 P C -2.517 174.650 177.300 -0.221 0.000 1.230 239 P CA -1.635 61.093 63.100 -0.620 0.000 0.776 239 P CB 0.575 32.206 31.700 -0.115 0.000 0.888 240 P HA -0.053 nan 4.420 nan 0.000 0.269 240 P C 0.845 178.113 177.300 -0.053 0.000 1.211 240 P CA 0.208 63.281 63.100 -0.044 0.000 0.781 240 P CB 0.308 32.008 31.700 -0.001 0.000 0.877 241 A N 2.768 125.617 122.820 0.048 0.000 1.917 241 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 241 A C 1.871 179.469 177.584 0.022 0.000 1.182 241 A CA 1.979 54.039 52.037 0.039 0.000 0.633 241 A CB -1.707 17.327 19.000 0.056 0.000 0.819 241 A HN 0.809 nan 8.150 nan 0.000 0.448 242 H N -0.852 118.216 119.070 -0.004 0.000 2.545 242 H HA 0.110 4.665 4.556 -0.000 0.000 0.282 242 H C 1.400 176.719 175.328 -0.015 0.000 1.020 242 H CA 1.220 57.258 56.048 -0.016 0.000 1.243 242 H CB -0.464 29.280 29.762 -0.030 0.000 1.377 242 H HN 0.478 nan 8.280 nan 0.000 0.581 243 L N 0.431 121.392 121.223 -0.437 0.000 2.585 243 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 243 L C 0.880 177.703 176.870 -0.078 0.000 1.113 243 L CA -0.028 54.654 54.840 -0.263 0.000 0.876 243 L CB 0.127 42.041 42.059 -0.243 0.000 1.072 243 L HN 0.170 nan 8.230 nan 0.000 0.468 244 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 244 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 244 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 244 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481