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 3k65_1_A DATA FIRST_RESID 169 DATA SEQUENCE QcVPDRGQQY QGRLAVTTHG LPcLAWASAQ AKALSKHQDF NSAVQLVENF DATA SEQUENCE cRNPDGDEEG VWcYVAGKPG DFGYcDLNYc 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 169 Q HA 0.000 nan 4.340 nan 0.000 0.214 169 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 169 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 169 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 170 c N 0.197 118.790 118.600 -0.010 0.000 2.401 170 c HA 0.906 5.476 4.570 0.000 0.000 0.365 170 c C 0.661 174.747 174.090 -0.006 0.000 1.250 170 c CA -0.581 55.737 56.329 -0.018 0.000 2.131 170 c CB -0.037 42.475 42.510 0.004 0.000 2.445 170 c HN 1.025 nan 8.230 nan 0.000 0.550 171 V N 5.787 125.675 119.914 -0.042 0.000 2.488 171 V HA 0.368 4.488 4.120 0.000 0.000 0.277 171 V C -1.194 174.972 176.094 0.120 0.000 1.046 171 V CA -0.513 61.791 62.300 0.008 0.000 0.986 171 V CB 0.705 32.452 31.823 -0.126 0.000 0.989 171 V HN 0.877 nan 8.190 nan 0.000 0.475 172 P HA 0.256 nan 4.420 nan 0.000 0.284 172 P C -0.098 177.276 177.300 0.123 0.000 1.292 172 P CA -0.271 62.895 63.100 0.111 0.000 0.800 172 P CB 0.596 32.336 31.700 0.066 0.000 1.188 173 D N -0.415 120.030 120.400 0.075 0.000 2.733 173 D HA -0.209 4.431 4.640 0.000 0.000 0.232 173 D C -0.140 176.185 176.300 0.041 0.000 1.161 173 D CA 0.634 54.662 54.000 0.046 0.000 0.653 173 D CB -0.841 39.984 40.800 0.041 0.000 1.052 173 D HN 0.329 nan 8.370 nan 0.000 0.424 174 R N -2.145 118.373 120.500 0.030 0.000 3.516 174 R HA -0.166 4.174 4.340 0.000 0.000 0.271 174 R C 1.359 177.705 176.300 0.077 0.000 1.098 174 R CA 1.455 57.474 56.100 -0.135 0.000 0.732 174 R CB -2.630 27.533 30.300 -0.228 0.000 1.152 174 R HN 1.094 nan 8.270 nan 0.000 0.455 175 G N -0.529 108.443 108.800 0.287 0.000 2.148 175 G HA2 -0.387 3.573 3.960 0.000 0.000 0.254 175 G HA3 -0.387 3.573 3.960 0.000 0.000 0.254 175 G C 0.755 175.746 174.900 0.153 0.000 0.981 175 G CA 0.584 45.842 45.100 0.264 0.000 0.670 175 G HN 0.531 nan 8.290 nan 0.000 0.528 176 Q N -0.827 119.029 119.800 0.093 0.000 2.515 176 Q HA -0.004 4.337 4.340 0.000 0.000 0.212 176 Q C 1.908 177.932 176.000 0.040 0.000 0.970 176 Q CA 1.142 56.970 55.803 0.042 0.000 0.941 176 Q CB 0.032 28.783 28.738 0.021 0.000 0.998 176 Q HN 0.659 nan 8.270 nan 0.000 0.518 177 Q N -1.162 118.685 119.800 0.078 0.000 2.214 177 Q HA 0.052 4.392 4.340 0.000 0.000 0.229 177 Q C -0.197 175.850 176.000 0.078 0.000 0.835 177 Q CA -0.211 55.624 55.803 0.054 0.000 0.953 177 Q CB -0.061 28.703 28.738 0.045 0.000 1.131 177 Q HN 0.370 nan 8.270 nan 0.000 0.501 178 Y N 3.295 123.586 120.300 -0.015 0.000 2.895 178 Y HA -0.189 4.361 4.550 0.000 0.000 0.334 178 Y C 0.999 176.875 175.900 -0.040 0.000 1.261 178 Y CA 1.036 59.120 58.100 -0.026 0.000 1.560 178 Y CB 0.588 39.041 38.460 -0.011 0.000 1.253 178 Y HN 0.017 nan 8.280 nan 0.000 0.582 179 Q N 4.526 123.975 119.800 -0.585 0.000 2.164 179 Q HA 0.192 4.532 4.340 0.000 0.000 0.226 179 Q C 0.988 176.542 176.000 -0.744 0.000 0.813 179 Q CA 0.425 55.939 55.803 -0.482 0.000 0.978 179 Q CB 0.867 29.446 28.738 -0.264 0.000 1.149 179 Q HN 0.935 nan 8.270 nan 0.000 0.489 180 G N 1.306 109.178 108.800 -1.546 0.000 2.680 180 G HA2 -0.052 3.908 3.960 0.000 0.000 0.274 180 G HA3 -0.052 3.908 3.960 0.000 0.000 0.274 180 G C 0.491 174.927 174.900 -0.774 0.000 1.292 180 G CA -0.254 44.171 45.100 -1.124 0.000 1.007 180 G HN 0.235 nan 8.290 nan 0.000 0.578 181 R N -1.236 118.883 120.500 -0.636 0.000 2.535 181 R HA 0.168 4.508 4.340 0.000 0.000 0.323 181 R C 0.117 176.117 176.300 -0.500 0.000 0.979 181 R CA -0.709 54.666 56.100 -1.207 0.000 1.120 181 R CB 0.220 29.912 30.300 -1.013 0.000 1.306 181 R HN 0.281 nan 8.270 nan 0.000 0.540 182 L N 1.459 122.657 121.223 -0.043 0.000 2.601 182 L HA 0.017 4.357 4.340 0.000 0.000 0.277 182 L C 0.470 177.462 176.870 0.204 0.000 1.219 182 L CA 0.667 55.567 54.840 0.101 0.000 0.915 182 L CB 0.738 42.880 42.059 0.140 0.000 1.160 182 L HN 0.205 nan 8.230 nan 0.000 0.494 183 A N 5.058 127.994 122.820 0.193 0.000 2.594 183 A HA 0.541 4.861 4.320 0.000 0.000 0.292 183 A C -0.543 177.114 177.584 0.121 0.000 1.026 183 A CA 0.058 52.231 52.037 0.227 0.000 0.983 183 A CB 0.239 19.425 19.000 0.310 0.000 1.233 183 A HN 0.603 nan 8.150 nan 0.000 0.519 184 V N 0.593 120.564 119.914 0.096 0.000 2.971 184 V HA 0.691 4.811 4.120 0.000 0.000 0.309 184 V C 0.225 176.356 176.094 0.061 0.000 1.130 184 V CA 0.210 62.550 62.300 0.067 0.000 0.964 184 V CB 2.238 34.097 31.823 0.060 0.000 1.029 184 V HN 0.639 nan 8.190 nan 0.000 0.427 185 T N 1.781 116.365 114.554 0.050 0.000 2.788 185 T HA 0.205 4.555 4.350 0.000 0.000 0.280 185 T C 1.125 175.843 174.700 0.031 0.000 0.984 185 T CA 0.541 62.662 62.100 0.036 0.000 0.972 185 T CB 0.992 69.860 68.868 -0.000 0.000 1.039 185 T HN 0.775 nan 8.240 nan 0.000 0.530 186 T N 0.184 114.733 114.554 -0.007 0.000 2.849 186 T HA -0.110 4.240 4.350 0.000 0.000 0.270 186 T C 1.197 175.983 174.700 0.145 0.000 1.066 186 T CA 1.560 63.675 62.100 0.026 0.000 1.130 186 T CB -0.572 68.285 68.868 -0.019 0.000 0.864 186 T HN 0.789 nan 8.240 nan 0.000 0.481 187 H N -0.242 118.854 119.070 0.042 0.000 2.538 187 H HA 0.389 4.945 4.556 -0.000 0.000 0.286 187 H C 1.644 176.985 175.328 0.021 0.000 1.035 187 H CA -0.281 55.782 56.048 0.026 0.000 1.169 187 H CB 0.132 29.903 29.762 0.015 0.000 1.417 187 H HN 0.434 nan 8.280 nan 0.000 0.567 188 G N 1.294 110.172 108.800 0.130 0.000 2.143 188 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 188 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 188 G C 0.027 174.967 174.900 0.065 0.000 0.991 188 G CA -0.191 44.958 45.100 0.082 0.000 0.689 188 G HN 0.276 nan 8.290 nan 0.000 0.522 189 L N 1.999 123.261 121.223 0.066 0.000 2.292 189 L HA 0.416 4.756 4.340 0.000 0.000 0.284 189 L C -1.409 175.484 176.870 0.038 0.000 1.065 189 L CA -2.152 52.717 54.840 0.047 0.000 0.806 189 L CB 1.260 43.346 42.059 0.043 0.000 1.175 189 L HN -0.021 nan 8.230 nan 0.000 0.431 190 P HA 0.064 nan 4.420 nan 0.000 0.275 190 P C -0.714 176.592 177.300 0.011 0.000 1.227 190 P CA -0.491 62.625 63.100 0.026 0.000 0.781 190 P CB 0.924 32.637 31.700 0.021 0.000 0.906 191 c N 3.347 121.949 118.600 0.002 0.000 2.539 191 c HA 0.340 4.910 4.570 0.000 0.000 0.392 191 c C 0.843 174.875 174.090 -0.096 0.000 1.269 191 c CA -0.159 56.139 56.329 -0.052 0.000 2.250 191 c CB -0.635 41.839 42.510 -0.060 0.000 2.584 191 c HN 0.466 nan 8.230 nan 0.000 0.589 192 L N 2.559 123.695 121.223 -0.145 0.000 2.399 192 L HA 0.540 4.880 4.340 0.000 0.000 0.265 192 L C 0.819 177.526 176.870 -0.272 0.000 1.089 192 L CA 0.222 54.974 54.840 -0.147 0.000 0.802 192 L CB 0.364 42.373 42.059 -0.083 0.000 1.180 192 L HN 0.820 nan 8.230 nan 0.000 0.454 193 A N 1.288 123.998 122.820 -0.184 0.000 2.477 193 A HA 0.100 4.420 4.320 0.000 0.000 0.246 193 A C 0.395 177.901 177.584 -0.130 0.000 1.078 193 A CA -0.064 51.870 52.037 -0.171 0.000 0.770 193 A CB -0.222 18.732 19.000 -0.078 0.000 1.011 193 A HN 0.825 nan 8.150 nan 0.000 0.494 194 W N 2.137 123.450 121.300 0.020 0.000 2.392 194 W HA -0.013 4.647 4.660 0.000 0.000 0.279 194 W C 2.117 178.675 176.519 0.065 0.000 1.225 194 W CA 1.290 58.686 57.345 0.086 0.000 1.233 194 W CB 0.036 29.517 29.460 0.036 0.000 1.122 194 W HN 0.761 nan 8.180 nan 0.000 0.561 195 A N 0.197 123.140 122.820 0.205 0.000 2.251 195 A HA 0.083 4.403 4.320 0.000 0.000 0.209 195 A C 1.295 178.914 177.584 0.058 0.000 1.187 195 A CA 0.500 52.608 52.037 0.118 0.000 0.823 195 A CB -0.970 18.076 19.000 0.077 0.000 0.846 195 A HN 0.079 nan 8.150 nan 0.000 0.486 196 S N -0.818 114.902 115.700 0.033 0.000 2.573 196 S HA 0.437 4.907 4.470 0.000 0.000 0.277 196 S C 1.296 175.889 174.600 -0.010 0.000 1.346 196 S CA -0.086 58.111 58.200 -0.005 0.000 1.034 196 S CB 1.239 64.419 63.200 -0.033 0.000 0.879 196 S HN 0.836 nan 8.310 nan 0.000 0.528 197 A N 2.169 124.976 122.820 -0.022 0.000 1.908 197 A HA -0.191 4.129 4.320 0.000 0.000 0.218 197 A C 2.440 179.990 177.584 -0.057 0.000 1.181 197 A CA 1.727 53.745 52.037 -0.030 0.000 0.627 197 A CB -1.113 17.870 19.000 -0.028 0.000 0.818 197 A HN 1.015 nan 8.150 nan 0.000 0.445 198 Q N -0.812 118.944 119.800 -0.073 0.000 2.119 198 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 198 Q C 2.097 177.975 176.000 -0.203 0.000 0.972 198 Q CA 1.415 57.150 55.803 -0.113 0.000 0.847 198 Q CB -0.505 28.174 28.738 -0.098 0.000 0.903 198 Q HN 0.506 nan 8.270 nan 0.000 0.433 199 A N 2.099 124.801 122.820 -0.196 0.000 1.873 199 A HA -0.133 4.187 4.320 0.000 0.000 0.215 199 A C 2.086 179.586 177.584 -0.140 0.000 1.186 199 A CA 1.431 53.279 52.037 -0.314 0.000 0.616 199 A CB -0.322 18.658 19.000 -0.034 0.000 0.823 199 A HN 0.299 nan 8.150 nan 0.000 0.442 200 K N -0.204 120.189 120.400 -0.012 0.000 2.103 200 K HA -0.089 4.231 4.320 0.000 0.000 0.207 200 K C 2.239 178.804 176.600 -0.059 0.000 1.048 200 K CA 1.081 57.381 56.287 0.023 0.000 0.930 200 K CB -0.310 32.202 32.500 0.020 0.000 0.716 200 K HN 0.453 nan 8.250 nan 0.000 0.444 201 A N 1.322 124.080 122.820 -0.102 0.000 1.930 201 A HA -0.112 4.208 4.320 0.000 0.000 0.217 201 A C 2.083 179.580 177.584 -0.145 0.000 1.175 201 A CA 1.164 53.125 52.037 -0.126 0.000 0.627 201 A CB -0.498 18.439 19.000 -0.105 0.000 0.815 201 A HN 0.154 nan 8.150 nan 0.000 0.443 202 L N -0.531 120.584 121.223 -0.180 0.000 2.156 202 L HA -0.098 4.242 4.340 0.000 0.000 0.208 202 L C 2.572 179.444 176.870 0.003 0.000 1.095 202 L CA 1.306 56.060 54.840 -0.144 0.000 0.770 202 L CB -0.212 41.612 42.059 -0.392 0.000 0.914 202 L HN 0.302 nan 8.230 nan 0.000 0.439 203 S N -0.782 114.948 115.700 0.050 0.000 2.470 203 S HA -0.106 4.364 4.470 0.000 0.000 0.225 203 S C 1.807 176.274 174.600 -0.222 0.000 1.006 203 S CA 0.428 58.655 58.200 0.044 0.000 0.934 203 S CB 0.036 63.408 63.200 0.286 0.000 0.778 203 S HN 0.263 nan 8.310 nan 0.000 0.517 204 K N 1.176 121.453 120.400 -0.206 0.000 2.071 204 K HA -0.224 4.096 4.320 0.000 0.000 0.217 204 K C 0.950 177.363 176.600 -0.312 0.000 1.054 204 K CA 1.829 57.929 56.287 -0.310 0.000 0.937 204 K CB -0.205 32.020 32.500 -0.457 0.000 0.719 204 K HN 0.545 nan 8.250 nan 0.000 0.454 205 H N -0.609 118.399 119.070 -0.103 0.000 2.520 205 H HA 0.159 4.715 4.556 -0.001 0.000 0.284 205 H C 0.081 175.340 175.328 -0.116 0.000 1.037 205 H CA -0.641 55.352 56.048 -0.091 0.000 1.168 205 H CB 0.571 30.302 29.762 -0.051 0.000 1.497 205 H HN 0.226 nan 8.280 nan 0.000 0.547 206 Q N 0.520 120.241 119.800 -0.132 0.000 2.185 206 Q HA 0.136 4.476 4.340 0.000 0.000 0.225 206 Q C -0.625 175.249 176.000 -0.210 0.000 0.983 206 Q CA -0.582 55.118 55.803 -0.172 0.000 0.950 206 Q CB 1.200 29.776 28.738 -0.269 0.000 1.176 206 Q HN 0.173 nan 8.270 nan 0.000 0.510 207 D N 0.614 120.995 120.400 -0.031 0.000 2.477 207 D HA 0.268 4.908 4.640 0.000 0.000 0.239 207 D C -1.404 175.080 176.300 0.307 0.000 1.102 207 D CA -0.159 53.881 54.000 0.067 0.000 0.901 207 D CB 0.024 40.872 40.800 0.080 0.000 1.026 207 D HN 0.251 nan 8.370 nan 0.000 0.515 208 F N 1.516 121.493 119.950 0.046 0.000 2.399 208 F HA 0.312 4.839 4.527 0.001 0.000 0.328 208 F C 1.224 177.025 175.800 0.001 0.000 1.084 208 F CA -1.363 56.652 58.000 0.025 0.000 1.053 208 F CB 1.176 40.179 39.000 0.005 0.000 1.209 208 F HN 0.185 nan 8.300 nan 0.000 0.502 209 N N 1.193 119.988 118.700 0.159 0.000 2.406 209 N HA -0.021 4.719 4.740 0.000 0.000 0.251 209 N C 0.855 176.387 175.510 0.036 0.000 1.069 209 N CA 0.005 53.095 53.050 0.067 0.000 0.947 209 N CB 1.372 39.870 38.487 0.019 0.000 1.111 209 N HN 0.704 nan 8.380 nan 0.000 0.497 210 S N 3.014 118.741 115.700 0.044 0.000 2.440 210 S HA -0.221 4.249 4.470 0.000 0.000 0.240 210 S C 1.836 176.428 174.600 -0.013 0.000 1.014 210 S CA 1.069 59.282 58.200 0.022 0.000 0.980 210 S CB -0.237 62.977 63.200 0.022 0.000 0.775 210 S HN 0.591 nan 8.310 nan 0.000 0.499 211 A N 1.441 124.250 122.820 -0.018 0.000 1.933 211 A HA 0.214 4.535 4.320 0.000 0.000 0.218 211 A C 1.195 178.744 177.584 -0.060 0.000 1.175 211 A CA 0.915 52.934 52.037 -0.031 0.000 0.628 211 A CB -0.844 18.144 19.000 -0.021 0.000 0.814 211 A HN 0.447 nan 8.150 nan 0.000 0.444 212 V N 2.500 122.360 119.914 -0.090 0.000 2.485 212 V HA 0.046 4.166 4.120 0.000 0.000 0.287 212 V C -0.202 175.779 176.094 -0.189 0.000 1.022 212 V CA -0.138 62.071 62.300 -0.152 0.000 1.067 212 V CB 0.729 32.415 31.823 -0.228 0.000 0.967 212 V HN 0.488 nan 8.190 nan 0.000 0.479 213 Q N 5.298 124.995 119.800 -0.172 0.000 2.337 213 Q HA 0.338 4.678 4.340 0.000 0.000 0.255 213 Q C -0.381 175.455 176.000 -0.274 0.000 0.997 213 Q CA -0.089 55.614 55.803 -0.166 0.000 0.925 213 Q CB 1.182 29.865 28.738 -0.093 0.000 1.212 213 Q HN 0.626 nan 8.270 nan 0.000 0.436 214 L N 3.462 124.467 121.223 -0.363 0.000 2.387 214 L HA 0.206 4.546 4.340 0.000 0.000 0.267 214 L C 0.340 177.077 176.870 -0.221 0.000 1.197 214 L CA -0.543 53.907 54.840 -0.650 0.000 1.070 214 L CB 0.138 41.760 42.059 -0.729 0.000 1.349 214 L HN 0.239 nan 8.230 nan 0.000 0.422 215 V N 2.670 122.534 119.914 -0.083 0.000 2.539 215 V HA 0.351 4.471 4.120 0.000 0.000 0.292 215 V C 0.915 176.965 176.094 -0.074 0.000 1.045 215 V CA -0.114 62.190 62.300 0.006 0.000 0.945 215 V CB 1.199 33.062 31.823 0.067 0.000 0.993 215 V HN 0.838 nan 8.190 nan 0.000 0.464 216 E N 4.235 124.315 120.200 -0.199 0.000 3.425 216 E HA -0.310 4.041 4.350 0.000 0.000 0.407 216 E C 0.347 176.792 176.600 -0.257 0.000 1.572 216 E CA 2.177 58.330 56.400 -0.412 0.000 1.556 216 E CB -0.918 28.105 29.700 -1.128 0.000 1.586 216 E HN 1.181 nan 8.360 nan 0.000 0.451 217 N N 0.929 119.343 118.700 -0.476 0.000 2.433 217 N HA 0.135 4.875 4.740 0.000 0.000 0.270 217 N C -0.729 174.773 175.510 -0.014 0.000 1.354 217 N CA -0.149 52.735 53.050 -0.276 0.000 0.889 217 N CB -0.187 38.174 38.487 -0.210 0.000 1.285 217 N HN -0.022 nan 8.380 nan 0.000 0.503 218 F N 1.146 121.232 119.950 0.227 0.000 2.399 218 F HA 0.325 4.852 4.527 0.001 0.000 0.342 218 F C 1.251 177.261 175.800 0.351 0.000 1.106 218 F CA -1.846 56.293 58.000 0.232 0.000 1.196 218 F CB 0.365 39.467 39.000 0.170 0.000 1.163 218 F HN -0.009 nan 8.300 nan 0.000 0.547 219 c N 4.950 123.821 118.600 0.451 0.000 2.596 219 c HA 0.353 4.924 4.570 0.000 0.000 0.414 219 c C 0.716 174.962 174.090 0.260 0.000 1.396 219 c CA -0.467 56.038 56.329 0.292 0.000 1.698 219 c CB -0.951 41.658 42.510 0.164 0.000 2.572 219 c HN 0.601 nan 8.230 nan 0.000 0.604 220 R N 2.087 122.589 120.500 0.004 0.000 2.781 220 R HA 0.376 4.716 4.340 0.000 0.000 0.269 220 R C -0.977 175.028 176.300 -0.491 0.000 1.025 220 R CA -0.725 55.243 56.100 -0.221 0.000 0.914 220 R CB 1.262 31.267 30.300 -0.492 0.000 1.236 220 R HN 0.623 nan 8.270 nan 0.000 0.465 221 N N 1.989 120.487 118.700 -0.338 0.000 2.765 221 N HA 0.203 4.943 4.740 0.000 0.000 0.277 221 N C -1.902 173.469 175.510 -0.233 0.000 1.750 221 N CA -1.757 51.171 53.050 -0.203 0.000 0.827 221 N CB 0.777 39.281 38.487 0.029 0.000 1.200 221 N HN 0.205 nan 8.380 nan 0.000 0.494 222 P HA -0.048 nan 4.420 nan 0.000 0.223 222 P C 0.312 177.452 177.300 -0.267 0.000 1.151 222 P CA 1.074 63.835 63.100 -0.566 0.000 0.787 222 P CB 0.378 31.314 31.700 -1.273 0.000 0.788 223 D N -1.461 118.893 120.400 -0.077 0.000 2.349 223 D HA 0.071 4.712 4.640 0.000 0.000 0.214 223 D C 1.238 177.608 176.300 0.116 0.000 1.063 223 D CA 0.467 54.562 54.000 0.158 0.000 0.847 223 D CB -0.661 40.313 40.800 0.291 0.000 0.933 223 D HN 0.195 nan 8.370 nan 0.000 0.513 224 G N 1.524 110.374 108.800 0.083 0.000 2.182 224 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 224 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 224 G C -0.284 174.658 174.900 0.070 0.000 1.042 224 G CA 0.070 45.207 45.100 0.062 0.000 0.775 224 G HN 0.490 nan 8.290 nan 0.000 0.501 225 D N 0.778 121.254 120.400 0.126 0.000 2.450 225 D HA 0.107 4.747 4.640 0.000 0.000 0.247 225 D C 1.880 178.200 176.300 0.034 0.000 1.162 225 D CA 0.417 54.482 54.000 0.108 0.000 0.879 225 D CB 0.531 41.462 40.800 0.219 0.000 1.163 225 D HN 0.680 nan 8.370 nan 0.000 0.472 226 E N 2.687 122.875 120.200 -0.021 0.000 2.209 226 E HA -0.269 4.081 4.350 0.000 0.000 0.196 226 E C 1.083 177.573 176.600 -0.183 0.000 0.993 226 E CA 0.859 57.206 56.400 -0.087 0.000 0.819 226 E CB 0.041 29.698 29.700 -0.072 0.000 0.745 226 E HN 0.335 nan 8.360 nan 0.000 0.477 227 E N 1.343 121.415 120.200 -0.213 0.000 2.358 227 E HA 0.081 4.431 4.350 0.000 0.000 0.195 227 E C 0.622 176.973 176.600 -0.416 0.000 1.010 227 E CA 1.055 57.198 56.400 -0.428 0.000 0.856 227 E CB 0.279 29.471 29.700 -0.847 0.000 0.795 227 E HN 0.452 nan 8.360 nan 0.000 0.504 228 G N -0.923 107.774 108.800 -0.172 0.000 2.362 228 G HA2 -0.121 3.839 3.960 0.000 0.000 0.517 228 G HA3 -0.121 3.839 3.960 0.000 0.000 0.517 228 G C -0.349 174.763 174.900 0.353 0.000 1.256 228 G CA -0.495 44.560 45.100 -0.074 0.000 1.027 228 G HN 0.669 nan 8.290 nan 0.000 0.491 229 V N -0.814 119.305 119.914 0.342 0.000 2.963 229 V HA 0.782 4.902 4.120 0.000 0.000 0.306 229 V C 0.611 176.954 176.094 0.415 0.000 1.077 229 V CA 0.709 63.149 62.300 0.233 0.000 1.124 229 V CB 0.701 32.545 31.823 0.035 0.000 0.987 229 V HN 1.880 nan 8.190 nan 0.000 0.487 230 W N 2.146 123.546 121.300 0.167 0.000 2.923 230 W HA 0.756 5.416 4.660 0.000 0.000 0.373 230 W C -1.049 175.528 176.519 0.098 0.000 1.205 230 W CA -0.704 56.689 57.345 0.079 0.000 1.180 230 W CB 0.688 30.082 29.460 -0.111 0.000 1.477 230 W HN 1.170 nan 8.180 nan 0.000 0.581 231 c N -0.764 117.996 118.600 0.267 0.000 3.285 231 c HA 0.688 5.258 4.570 0.000 0.000 0.325 231 c C -1.084 173.015 174.090 0.015 0.000 1.304 231 c CA -0.896 55.335 56.329 -0.162 0.000 1.319 231 c CB 0.759 43.155 42.510 -0.190 0.000 1.640 231 c HN 0.612 nan 8.230 nan 0.000 0.477 232 Y N 1.236 121.478 120.300 -0.097 0.000 2.336 232 Y HA 0.453 5.003 4.550 0.001 0.000 0.331 232 Y C 1.443 177.327 175.900 -0.028 0.000 1.211 232 Y CA 0.498 58.626 58.100 0.046 0.000 1.346 232 Y CB 1.002 39.443 38.460 -0.032 0.000 1.271 232 Y HN 0.737 nan 8.280 nan 0.000 0.538 233 V N -1.761 118.270 119.914 0.196 0.000 3.502 233 V HA 0.788 4.908 4.120 0.000 0.000 0.288 233 V C 0.377 176.507 176.094 0.060 0.000 1.461 233 V CA 0.469 62.819 62.300 0.083 0.000 1.029 233 V CB -0.335 31.521 31.823 0.055 0.000 0.843 233 V HN 0.788 nan 8.190 nan 0.000 0.438 234 A N 0.028 122.896 122.820 0.079 0.000 2.506 234 A HA 0.773 5.093 4.320 0.000 0.000 0.305 234 A C 0.624 178.212 177.584 0.005 0.000 1.166 234 A CA 0.078 52.134 52.037 0.031 0.000 0.638 234 A CB 0.336 19.353 19.000 0.028 0.000 1.336 234 A HN 0.645 nan 8.150 nan 0.000 0.493 235 G N -0.516 108.272 108.800 -0.020 0.000 3.277 235 G HA2 0.445 4.405 3.960 0.000 0.000 0.243 235 G HA3 0.445 4.405 3.960 0.000 0.000 0.243 235 G C 0.236 175.112 174.900 -0.040 0.000 1.107 235 G CA 0.433 45.497 45.100 -0.060 0.000 0.771 235 G HN 0.572 nan 8.290 nan 0.000 0.544 236 K N 0.280 120.681 120.400 0.002 0.000 2.185 236 K HA 0.570 4.890 4.320 0.000 0.000 0.240 236 K C -2.763 173.868 176.600 0.052 0.000 0.983 236 K CA -1.705 54.592 56.287 0.016 0.000 0.873 236 K CB 1.370 33.880 32.500 0.018 0.000 1.118 236 K HN -0.061 nan 8.250 nan 0.000 0.441 237 P HA 0.084 nan 4.420 nan 0.000 0.262 237 P C 0.742 178.113 177.300 0.119 0.000 1.182 237 P CA 1.381 64.536 63.100 0.091 0.000 0.761 237 P CB 0.188 31.927 31.700 0.066 0.000 0.795 238 G N 2.407 111.335 108.800 0.213 0.000 2.176 238 G HA2 -0.205 3.755 3.960 0.000 0.000 0.253 238 G HA3 -0.205 3.755 3.960 0.000 0.000 0.253 238 G C -0.015 174.957 174.900 0.121 0.000 0.979 238 G CA -0.292 44.933 45.100 0.207 0.000 0.641 238 G HN 0.520 nan 8.290 nan 0.000 0.530 239 D N 0.846 121.368 120.400 0.204 0.000 2.619 239 D HA 0.512 5.152 4.640 0.000 0.000 0.224 239 D C 0.367 176.848 176.300 0.302 0.000 1.133 239 D CA 0.371 54.460 54.000 0.149 0.000 1.017 239 D CB -0.683 40.188 40.800 0.118 0.000 1.077 239 D HN 0.592 nan 8.370 nan 0.000 0.503 240 F N -1.683 118.296 119.950 0.048 0.000 2.662 240 F HA 0.804 5.331 4.527 -0.001 0.000 0.312 240 F C -0.345 175.392 175.800 -0.105 0.000 1.113 240 F CA -1.175 56.834 58.000 0.014 0.000 0.951 240 F CB 1.386 40.340 39.000 -0.077 0.000 1.344 240 F HN -0.034 nan 8.300 nan 0.000 0.462 241 G N 0.363 109.147 108.800 -0.028 0.000 2.718 241 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 241 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 241 G C -2.495 172.369 174.900 -0.061 0.000 1.421 241 G CA -0.904 44.064 45.100 -0.220 0.000 0.902 241 G HN 0.667 nan 8.290 nan 0.000 0.501 242 Y N -0.586 119.778 120.300 0.106 0.000 2.300 242 Y HA 0.478 5.029 4.550 0.001 0.000 0.328 242 Y C 0.988 176.938 175.900 0.083 0.000 1.270 242 Y CA -0.347 57.860 58.100 0.179 0.000 1.352 242 Y CB 1.196 39.730 38.460 0.124 0.000 1.286 242 Y HN 0.512 nan 8.280 nan 0.000 0.536 243 c N 1.583 120.345 118.600 0.270 0.000 2.411 243 c HA 0.187 4.757 4.570 0.000 0.000 0.330 243 c C 0.013 174.155 174.090 0.087 0.000 1.224 243 c CA -1.293 55.111 56.329 0.125 0.000 1.770 243 c CB 0.851 43.407 42.510 0.077 0.000 2.297 243 c HN 0.686 nan 8.230 nan 0.000 0.507 244 D N 2.276 122.698 120.400 0.037 0.000 2.357 244 D HA 0.274 4.914 4.640 0.000 0.000 0.265 244 D C -0.664 175.578 176.300 -0.096 0.000 1.334 244 D CA 0.453 54.455 54.000 0.003 0.000 0.984 244 D CB 0.150 40.957 40.800 0.012 0.000 1.077 244 D HN 0.318 nan 8.370 nan 0.000 0.514 245 L N 3.617 124.724 121.223 -0.195 0.000 2.333 245 L HA 0.363 4.703 4.340 0.000 0.000 0.263 245 L C -0.295 176.239 176.870 -0.561 0.000 1.014 245 L CA -0.883 53.675 54.840 -0.470 0.000 0.820 245 L CB 1.976 43.555 42.059 -0.799 0.000 1.352 245 L HN 0.187 nan 8.230 nan 0.000 0.421 246 N N 1.163 119.573 118.700 -0.484 0.000 2.589 246 N HA 0.290 5.030 4.740 0.000 0.000 0.232 246 N C -1.561 173.741 175.510 -0.348 0.000 1.015 246 N CA -0.182 52.684 53.050 -0.306 0.000 0.931 246 N CB 0.104 38.501 38.487 -0.149 0.000 1.150 246 N HN 0.317 nan 8.380 nan 0.000 0.512 247 Y N 1.357 121.639 120.300 -0.030 0.000 2.307 247 Y HA 0.295 4.845 4.550 0.000 0.000 0.324 247 Y C 1.278 177.169 175.900 -0.014 0.000 1.238 247 Y CA -0.887 57.199 58.100 -0.024 0.000 1.280 247 Y CB 0.629 39.071 38.460 -0.030 0.000 1.248 247 Y HN 0.353 nan 8.280 nan 0.000 0.508 248 c N 0.000 118.689 118.600 0.149 0.000 2.653 248 c HA 0.000 4.570 4.570 0.000 0.000 0.325 248 c CA 0.000 56.377 56.329 0.081 0.000 1.963 248 c CB 0.000 42.547 42.510 0.062 0.000 2.134 248 c HN 0.000 nan 8.230 nan 0.000 0.568