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 2cjy_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE FYH 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.588 177.584 0.007 0.000 1.274 175 A CA 0.000 52.041 52.037 0.007 0.000 0.836 175 A CB 0.000 19.004 19.000 0.007 0.000 0.831 176 S N -0.603 115.101 115.700 0.007 0.000 2.556 176 S HA 0.959 5.429 4.470 -0.001 0.000 0.271 176 S C -0.172 174.432 174.600 0.006 0.000 1.135 176 S CA -0.063 58.141 58.200 0.007 0.000 0.858 176 S CB 1.472 64.675 63.200 0.005 0.000 1.114 176 S HN 2.527 nan 8.310 nan 0.000 0.468 177 G N -0.348 108.456 108.800 0.007 0.000 2.721 177 G HA2 0.586 4.546 3.960 -0.001 0.000 0.296 177 G HA3 0.586 4.546 3.960 -0.001 0.000 0.296 177 G C 0.259 175.163 174.900 0.006 0.000 1.383 177 G CA -0.169 44.934 45.100 0.007 0.000 0.788 177 G HN 1.636 nan 8.290 nan 0.000 0.500 178 V N -2.357 117.561 119.914 0.006 0.000 3.506 178 V HA 0.234 4.353 4.120 -0.001 0.000 0.263 178 V C 0.861 176.959 176.094 0.007 0.000 1.203 178 V CA 1.646 63.949 62.300 0.005 0.000 1.133 178 V CB 0.005 31.830 31.823 0.004 0.000 0.802 178 V HN 0.574 nan 8.190 nan 0.000 0.459 179 D N 0.318 120.723 120.400 0.009 0.000 2.538 179 D HA 0.195 4.834 4.640 -0.001 0.000 0.231 179 D C 0.047 176.357 176.300 0.017 0.000 1.229 179 D CA -0.017 53.991 54.000 0.012 0.000 0.828 179 D CB -0.040 40.766 40.800 0.011 0.000 1.035 179 D HN 0.707 nan 8.370 nan 0.000 0.495 180 D N -0.911 119.499 120.400 0.017 0.000 2.552 180 D HA 0.338 4.977 4.640 -0.001 0.000 0.239 180 D C -0.427 175.889 176.300 0.026 0.000 1.139 180 D CA -0.591 53.423 54.000 0.024 0.000 0.914 180 D CB 1.223 42.036 40.800 0.022 0.000 1.461 180 D HN -0.168 nan 8.370 nan 0.000 0.462 181 D N -0.023 120.401 120.400 0.040 0.000 2.737 181 D HA -0.154 4.486 4.640 -0.001 0.000 0.238 181 D C -0.380 175.932 176.300 0.020 0.000 1.157 181 D CA 0.389 54.416 54.000 0.046 0.000 0.694 181 D CB -0.626 40.194 40.800 0.034 0.000 1.021 181 D HN 0.310 nan 8.370 nan 0.000 0.420 182 M N 0.352 119.964 119.600 0.020 0.000 2.248 182 M HA 0.318 4.798 4.480 -0.001 0.000 0.337 182 M C 1.908 178.147 176.300 -0.101 0.000 1.121 182 M CA 0.552 55.839 55.300 -0.022 0.000 1.155 182 M CB 0.380 32.977 32.600 -0.005 0.000 1.514 182 M HN 0.247 nan 8.290 nan 0.000 0.452 183 A N 2.594 125.352 122.820 -0.103 0.000 1.902 183 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 183 A C 0.743 178.180 177.584 -0.245 0.000 1.181 183 A CA 1.019 52.967 52.037 -0.148 0.000 0.623 183 A CB -0.305 18.643 19.000 -0.086 0.000 0.818 183 A HN 0.783 nan 8.150 nan 0.000 0.443 184 C N 0.461 119.655 119.300 -0.176 0.000 2.255 184 C HA 0.505 4.964 4.460 -0.001 0.000 0.326 184 C C -0.064 174.854 174.990 -0.120 0.000 1.258 184 C CA -0.864 58.059 59.018 -0.157 0.000 1.676 184 C CB -1.227 26.475 27.740 -0.063 0.000 2.314 184 C HN 0.570 nan 8.230 nan 0.000 0.509 185 H N 2.089 121.163 119.070 0.005 0.000 2.886 185 H HA 0.280 4.835 4.556 -0.000 0.000 0.329 185 H C 0.203 175.536 175.328 0.008 0.000 1.044 185 H CA 0.680 56.732 56.048 0.006 0.000 1.456 185 H CB 0.602 30.367 29.762 0.005 0.000 1.464 185 H HN 0.578 nan 8.280 nan 0.000 0.573 186 K N 3.085 123.570 120.400 0.142 0.000 2.482 186 K HA 0.505 4.825 4.320 -0.001 0.000 0.257 186 K C -0.863 175.778 176.600 0.068 0.000 0.969 186 K CA -0.903 55.434 56.287 0.082 0.000 0.842 186 K CB 2.719 35.252 32.500 0.056 0.000 1.359 186 K HN 0.532 nan 8.250 nan 0.000 0.441 187 I N -1.901 118.701 120.570 0.053 0.000 2.934 187 I HA 0.577 4.747 4.170 -0.001 0.000 0.306 187 I C -2.619 173.530 176.117 0.053 0.000 1.110 187 I CA -2.635 58.694 61.300 0.047 0.000 1.019 187 I CB 1.525 39.549 38.000 0.039 0.000 1.227 187 I HN 0.301 nan 8.210 nan 0.000 0.434 188 P HA 0.106 nan 4.420 nan 0.000 0.268 188 P C 0.946 178.296 177.300 0.084 0.000 1.205 188 P CA -0.586 62.551 63.100 0.061 0.000 0.771 188 P CB 1.056 32.792 31.700 0.060 0.000 0.858 189 V N -0.386 119.576 119.914 0.079 0.000 2.913 189 V HA -0.102 4.018 4.120 -0.001 0.000 0.260 189 V C 1.165 177.358 176.094 0.165 0.000 1.098 189 V CA 1.424 63.789 62.300 0.109 0.000 1.121 189 V CB -0.845 31.024 31.823 0.076 0.000 0.714 189 V HN 0.402 nan 8.190 nan 0.000 0.487 190 E N 1.161 121.427 120.200 0.111 0.000 2.479 190 E HA 0.385 4.734 4.350 -0.001 0.000 0.193 190 E C 1.145 177.901 176.600 0.260 0.000 1.049 190 E CA 0.627 57.074 56.400 0.078 0.000 0.870 190 E CB 0.491 30.182 29.700 -0.015 0.000 0.944 190 E HN 0.771 nan 8.360 nan 0.000 0.492 191 A N 1.519 124.483 122.820 0.239 0.000 2.366 191 A HA 0.155 4.474 4.320 -0.001 0.000 0.249 191 A C 0.276 178.009 177.584 0.248 0.000 1.084 191 A CA -0.064 52.098 52.037 0.209 0.000 0.794 191 A CB 0.242 19.310 19.000 0.113 0.000 1.034 191 A HN 0.212 nan 8.150 nan 0.000 0.491 192 D N -1.595 118.892 120.400 0.145 0.000 3.017 192 D HA -0.150 4.490 4.640 -0.001 0.000 0.220 192 D C -0.778 175.470 176.300 -0.086 0.000 1.141 192 D CA 1.350 55.358 54.000 0.013 0.000 0.848 192 D CB -1.703 39.057 40.800 -0.068 0.000 1.102 192 D HN 0.407 nan 8.370 nan 0.000 0.427 193 F N 0.182 120.115 119.950 -0.028 0.000 2.492 193 F HA 0.579 5.106 4.527 -0.000 0.000 0.327 193 F C 0.494 176.211 175.800 -0.137 0.000 1.079 193 F CA -0.899 57.019 58.000 -0.137 0.000 0.967 193 F CB 1.853 40.778 39.000 -0.126 0.000 1.169 193 F HN -0.141 nan 8.300 nan 0.000 0.472 194 L N 4.421 125.579 121.223 -0.108 0.000 2.439 194 L HA 0.471 4.811 4.340 -0.001 0.000 0.270 194 L C -2.060 174.689 176.870 -0.201 0.000 0.972 194 L CA -0.641 54.187 54.840 -0.019 0.000 0.836 194 L CB 1.410 43.523 42.059 0.089 0.000 1.255 194 L HN 0.556 nan 8.230 nan 0.000 0.404 195 Y N 3.653 123.989 120.300 0.059 0.000 2.356 195 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 195 Y C 0.627 176.442 175.900 -0.142 0.000 0.958 195 Y CA -0.727 57.296 58.100 -0.129 0.000 1.196 195 Y CB 1.818 40.118 38.460 -0.267 0.000 1.137 195 Y HN 0.677 nan 8.280 nan 0.000 0.485 196 A N 4.503 127.326 122.820 0.006 0.000 2.582 196 A HA 0.494 4.813 4.320 -0.001 0.000 0.336 196 A C -1.242 176.338 177.584 -0.006 0.000 1.445 196 A CA -0.490 51.618 52.037 0.118 0.000 0.997 196 A CB -0.700 18.483 19.000 0.306 0.000 1.148 196 A HN 0.688 nan 8.150 nan 0.000 0.514 197 Y N 1.244 121.520 120.300 -0.040 0.000 2.309 197 Y HA 0.184 4.734 4.550 -0.000 0.000 0.327 197 Y C 1.896 177.363 175.900 -0.722 0.000 1.172 197 Y CA 0.653 58.617 58.100 -0.226 0.000 1.280 197 Y CB 1.337 39.723 38.460 -0.125 0.000 1.234 197 Y HN 0.769 nan 8.280 nan 0.000 0.512 198 S N -0.352 114.907 115.700 -0.735 0.000 2.453 198 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 198 S C 0.702 175.044 174.600 -0.430 0.000 1.005 198 S CA 0.895 58.388 58.200 -1.178 0.000 0.949 198 S CB -0.036 62.873 63.200 -0.486 0.000 0.774 198 S HN 0.683 nan 8.310 nan 0.000 0.510 199 T N 0.103 114.538 114.554 -0.198 0.000 2.816 199 T HA 0.651 5.000 4.350 -0.001 0.000 0.299 199 T C -0.891 173.756 174.700 -0.088 0.000 1.230 199 T CA -0.235 61.813 62.100 -0.087 0.000 1.007 199 T CB 1.412 70.273 68.868 -0.011 0.000 1.289 199 T HN 0.474 nan 8.240 nan 0.000 0.508 200 A N 2.677 125.434 122.820 -0.105 0.000 2.406 200 A HA 0.605 4.924 4.320 -0.001 0.000 0.243 200 A C -2.414 175.163 177.584 -0.012 0.000 1.082 200 A CA -0.915 51.054 52.037 -0.113 0.000 0.786 200 A CB -0.696 18.148 19.000 -0.260 0.000 1.029 200 A HN 0.634 nan 8.150 nan 0.000 0.495 201 P HA 0.244 nan 4.420 nan 0.000 0.265 201 P C 0.985 178.315 177.300 0.049 0.000 1.193 201 P CA 1.916 64.965 63.100 -0.084 0.000 0.765 201 P CB 0.553 32.180 31.700 -0.122 0.000 0.823 202 G N 0.932 109.694 108.800 -0.063 0.000 2.179 202 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 202 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 202 G C -0.246 174.486 174.900 -0.281 0.000 0.977 202 G CA -0.236 44.765 45.100 -0.166 0.000 0.641 202 G HN 0.436 nan 8.290 nan 0.000 0.533 203 Y N -0.444 119.758 120.300 -0.163 0.000 2.419 203 Y HA 0.680 5.229 4.550 -0.001 0.000 0.328 203 Y C 0.993 176.806 175.900 -0.145 0.000 1.162 203 Y CA -1.256 56.760 58.100 -0.140 0.000 1.174 203 Y CB 0.711 39.147 38.460 -0.040 0.000 1.228 203 Y HN 0.168 nan 8.280 nan 0.000 0.473 204 Y N 0.231 120.529 120.300 -0.003 0.000 2.385 204 Y HA 0.217 4.767 4.550 -0.001 0.000 0.346 204 Y C 0.708 176.490 175.900 -0.198 0.000 1.270 204 Y CA 0.405 58.400 58.100 -0.174 0.000 1.472 204 Y CB 0.808 39.065 38.460 -0.339 0.000 1.354 204 Y HN 0.426 nan 8.280 nan 0.000 0.611 205 S N 1.225 116.852 115.700 -0.121 0.000 2.500 205 S HA 0.430 4.900 4.470 -0.001 0.000 0.301 205 S C -1.600 172.741 174.600 -0.433 0.000 1.092 205 S CA -0.789 57.305 58.200 -0.177 0.000 1.030 205 S CB 0.384 63.534 63.200 -0.083 0.000 1.031 205 S HN 0.513 nan 8.310 nan 0.000 0.483 206 W N 3.356 124.373 121.300 -0.472 0.000 2.376 206 W HA 0.634 5.294 4.660 -0.001 0.000 0.322 206 W C 0.619 176.651 176.519 -0.812 0.000 1.160 206 W CA -0.646 56.188 57.345 -0.852 0.000 1.218 206 W CB 0.811 29.144 29.460 -1.877 0.000 1.205 206 W HN 0.582 nan 8.180 nan 0.000 0.559 207 R N 3.189 123.531 120.500 -0.263 0.000 2.574 207 R HA 0.241 4.580 4.340 -0.001 0.000 0.288 207 R C -0.924 175.398 176.300 0.036 0.000 1.004 207 R CA -0.710 55.318 56.100 -0.120 0.000 0.895 207 R CB 1.136 31.399 30.300 -0.062 0.000 1.191 207 R HN 0.542 nan 8.270 nan 0.000 0.444 208 N N 2.255 121.040 118.700 0.142 0.000 2.422 208 N HA -0.023 4.717 4.740 -0.001 0.000 0.264 208 N C 0.517 176.106 175.510 0.132 0.000 1.063 208 N CA 0.140 53.320 53.050 0.216 0.000 0.959 208 N CB 1.595 40.272 38.487 0.316 0.000 1.087 208 N HN 0.786 nan 8.380 nan 0.000 0.483 209 S N 3.250 119.014 115.700 0.106 0.000 2.465 209 S HA -0.163 4.306 4.470 -0.001 0.000 0.241 209 S C 1.440 176.081 174.600 0.069 0.000 1.000 209 S CA 0.970 59.212 58.200 0.071 0.000 0.964 209 S CB 0.075 63.310 63.200 0.057 0.000 0.763 209 S HN 0.773 nan 8.310 nan 0.000 0.512 210 K N 0.771 121.223 120.400 0.086 0.000 2.286 210 K HA 0.077 4.397 4.320 -0.001 0.000 0.203 210 K C 0.702 177.352 176.600 0.082 0.000 1.078 210 K CA 0.804 57.135 56.287 0.074 0.000 0.957 210 K CB 0.178 32.719 32.500 0.069 0.000 1.018 210 K HN 0.201 nan 8.250 nan 0.000 0.484 211 D N 0.510 120.978 120.400 0.114 0.000 2.354 211 D HA 0.148 4.788 4.640 -0.001 0.000 0.209 211 D C 0.803 177.179 176.300 0.126 0.000 1.015 211 D CA 0.973 55.047 54.000 0.124 0.000 0.867 211 D CB 0.997 41.895 40.800 0.164 0.000 0.933 211 D HN 0.499 nan 8.370 nan 0.000 0.520 212 G N 1.042 109.917 108.800 0.124 0.000 2.566 212 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.599 212 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.599 212 G C -0.164 174.812 174.900 0.128 0.000 1.292 212 G CA -0.325 44.837 45.100 0.103 0.000 0.922 212 G HN 0.295 nan 8.290 nan 0.000 0.514 213 S N -0.330 115.425 115.700 0.092 0.000 2.576 213 S HA 0.370 4.840 4.470 -0.001 0.000 0.276 213 S C 1.214 175.893 174.600 0.131 0.000 1.339 213 S CA 0.621 58.864 58.200 0.072 0.000 1.039 213 S CB 0.758 64.002 63.200 0.074 0.000 0.902 213 S HN 0.863 nan 8.310 nan 0.000 0.516 214 W N 1.521 122.712 121.300 -0.181 0.000 2.338 214 W HA -0.072 4.587 4.660 -0.001 0.000 0.304 214 W C 1.983 178.331 176.519 -0.284 0.000 1.212 214 W CA 0.103 57.069 57.345 -0.632 0.000 1.264 214 W CB -1.596 27.343 29.460 -0.870 0.000 1.142 214 W HN 0.883 nan 8.180 nan 0.000 0.512 215 F N 0.972 120.954 119.950 0.053 0.000 2.075 215 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 215 F C 2.124 177.968 175.800 0.073 0.000 1.113 215 F CA 1.479 59.522 58.000 0.071 0.000 1.218 215 F CB -0.818 38.230 39.000 0.080 0.000 0.984 215 F HN -0.334 nan 8.300 nan 0.000 0.472 216 I N 0.545 121.074 120.570 -0.070 0.000 2.226 216 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 216 I C 2.335 178.391 176.117 -0.103 0.000 1.100 216 I CA 1.272 62.461 61.300 -0.184 0.000 1.374 216 I CB -1.620 36.365 38.000 -0.026 0.000 1.057 216 I HN 0.339 nan 8.210 nan 0.000 0.413 217 Q N 0.428 120.228 119.800 0.001 0.000 2.045 217 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 217 Q C 2.451 178.484 176.000 0.054 0.000 0.991 217 Q CA 2.362 58.199 55.803 0.058 0.000 0.851 217 Q CB -0.185 28.639 28.738 0.143 0.000 0.911 217 Q HN 0.432 nan 8.270 nan 0.000 0.418 218 S N 0.859 116.595 115.700 0.060 0.000 2.368 218 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 218 S C 1.837 176.441 174.600 0.007 0.000 1.029 218 S CA 0.872 59.129 58.200 0.095 0.000 0.988 218 S CB -0.277 63.028 63.200 0.174 0.000 0.838 218 S HN 0.244 nan 8.310 nan 0.000 0.462 219 L N 1.628 122.757 121.223 -0.157 0.000 2.012 219 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 219 L C 2.243 179.074 176.870 -0.065 0.000 1.073 219 L CA 1.710 56.438 54.840 -0.187 0.000 0.748 219 L CB -1.029 40.737 42.059 -0.489 0.000 0.891 219 L HN 0.325 nan 8.230 nan 0.000 0.431 220 C N -0.420 118.837 119.300 -0.073 0.000 2.429 220 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 220 C C 3.004 177.990 174.990 -0.006 0.000 1.262 220 C CA 0.579 59.574 59.018 -0.039 0.000 1.733 220 C CB -1.637 26.081 27.740 -0.037 0.000 2.010 220 C HN 0.731 nan 8.230 nan 0.000 0.483 221 A N 0.122 122.953 122.820 0.018 0.000 1.902 221 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 221 A C 2.158 179.772 177.584 0.049 0.000 1.181 221 A CA 1.693 53.748 52.037 0.031 0.000 0.623 221 A CB -0.412 18.622 19.000 0.057 0.000 0.818 221 A HN 0.486 nan 8.150 nan 0.000 0.443 222 M N -0.678 118.986 119.600 0.107 0.000 2.254 222 M HA 0.072 4.552 4.480 -0.001 0.000 0.265 222 M C 2.097 178.529 176.300 0.219 0.000 1.066 222 M CA 1.004 56.438 55.300 0.225 0.000 1.123 222 M CB -1.261 31.494 32.600 0.259 0.000 1.388 222 M HN 0.376 nan 8.290 nan 0.000 0.425 223 L N -0.233 121.067 121.223 0.128 0.000 2.056 223 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 223 L C 2.603 179.491 176.870 0.029 0.000 1.078 223 L CA 1.139 56.033 54.840 0.091 0.000 0.749 223 L CB -0.544 41.505 42.059 -0.018 0.000 0.901 223 L HN 0.302 nan 8.230 nan 0.000 0.433 224 K N 0.001 120.394 120.400 -0.011 0.000 2.097 224 K HA -0.266 4.053 4.320 -0.001 0.000 0.206 224 K C 2.143 178.696 176.600 -0.080 0.000 1.049 224 K CA 1.695 57.955 56.287 -0.044 0.000 0.933 224 K CB 0.053 32.525 32.500 -0.046 0.000 0.717 224 K HN 0.292 nan 8.250 nan 0.000 0.442 225 Q N -1.234 118.481 119.800 -0.142 0.000 2.302 225 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 225 Q C 0.522 176.235 176.000 -0.479 0.000 0.936 225 Q CA 0.911 56.490 55.803 -0.373 0.000 0.886 225 Q CB 0.327 28.713 28.738 -0.587 0.000 0.986 225 Q HN 0.356 nan 8.270 nan 0.000 0.487 226 Y N -1.716 118.641 120.300 0.095 0.000 2.527 226 Y HA 0.453 5.003 4.550 -0.000 0.000 0.247 226 Y C 1.677 177.705 175.900 0.212 0.000 1.138 226 Y CA 0.027 58.212 58.100 0.141 0.000 1.228 226 Y CB 0.278 38.832 38.460 0.158 0.000 1.252 226 Y HN 0.182 nan 8.280 nan 0.000 0.531 227 A N 0.598 123.604 122.820 0.310 0.000 2.024 227 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 227 A C 1.526 179.385 177.584 0.459 0.000 1.164 227 A CA 2.138 54.405 52.037 0.383 0.000 0.643 227 A CB -0.504 18.593 19.000 0.163 0.000 0.806 227 A HN 0.459 nan 8.150 nan 0.000 0.451 228 D N -1.754 118.803 120.400 0.263 0.000 2.388 228 D HA 0.116 4.756 4.640 -0.001 0.000 0.221 228 D C 0.869 177.101 176.300 -0.113 0.000 1.133 228 D CA 0.225 54.269 54.000 0.072 0.000 0.831 228 D CB 0.086 40.854 40.800 -0.053 0.000 0.962 228 D HN 0.507 nan 8.370 nan 0.000 0.502 229 K N -0.615 119.919 120.400 0.224 0.000 2.585 229 K HA 0.300 4.619 4.320 -0.001 0.000 0.210 229 K C 0.351 177.198 176.600 0.412 0.000 1.504 229 K CA 0.041 56.468 56.287 0.234 0.000 1.029 229 K CB 1.434 34.087 32.500 0.253 0.000 1.332 229 K HN -0.011 nan 8.250 nan 0.000 0.569 230 L N 1.130 122.647 121.223 0.490 0.000 2.333 230 L HA 0.376 4.716 4.340 -0.001 0.000 0.263 230 L C -0.148 176.920 176.870 0.330 0.000 1.014 230 L CA -1.101 53.986 54.840 0.413 0.000 0.820 230 L CB 1.899 44.124 42.059 0.276 0.000 1.352 230 L HN 0.002 nan 8.230 nan 0.000 0.421 231 E N 0.558 120.798 120.200 0.068 0.000 2.383 231 E HA -0.040 4.310 4.350 -0.001 0.000 0.264 231 E C 0.428 176.913 176.600 -0.192 0.000 1.050 231 E CA -0.016 56.068 56.400 -0.526 0.000 0.896 231 E CB 0.790 30.015 29.700 -0.792 0.000 0.982 231 E HN 0.459 nan 8.360 nan 0.000 0.424 232 F N 4.278 123.976 119.950 -0.420 0.000 2.115 232 F HA -0.287 4.239 4.527 -0.000 0.000 0.300 232 F C 1.917 177.671 175.800 -0.076 0.000 1.092 232 F CA 1.587 59.477 58.000 -0.184 0.000 1.245 232 F CB -0.127 38.697 39.000 -0.294 0.000 0.995 232 F HN 0.482 nan 8.300 nan 0.000 0.481 233 M N -0.779 118.703 119.600 -0.196 0.000 2.159 233 M HA -0.213 4.267 4.480 -0.001 0.000 0.263 233 M C 2.264 178.557 176.300 -0.012 0.000 1.063 233 M CA 1.649 56.833 55.300 -0.193 0.000 1.110 233 M CB -1.809 30.712 32.600 -0.132 0.000 1.374 233 M HN 0.360 nan 8.290 nan 0.000 0.411 234 H N -0.656 118.369 119.070 -0.075 0.000 2.428 234 H HA 0.024 4.580 4.556 -0.001 0.000 0.296 234 H C 2.199 177.495 175.328 -0.053 0.000 1.062 234 H CA 0.740 56.754 56.048 -0.056 0.000 1.350 234 H CB 0.239 29.981 29.762 -0.034 0.000 1.403 234 H HN 0.296 nan 8.280 nan 0.000 0.533 235 I N 0.773 121.421 120.570 0.131 0.000 2.202 235 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 235 I C 2.076 178.239 176.117 0.078 0.000 1.091 235 I CA 1.028 62.418 61.300 0.150 0.000 1.368 235 I CB -0.171 38.039 38.000 0.351 0.000 1.058 235 I HN 0.235 nan 8.210 nan 0.000 0.410 236 L N 0.148 121.343 121.223 -0.046 0.000 2.191 236 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 236 L C 2.545 179.425 176.870 0.018 0.000 1.103 236 L CA 1.293 56.094 54.840 -0.065 0.000 0.769 236 L CB -0.847 41.054 42.059 -0.263 0.000 0.908 236 L HN 0.286 nan 8.230 nan 0.000 0.438 237 T N -1.084 113.477 114.554 0.011 0.000 2.821 237 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 237 T C 2.029 176.744 174.700 0.025 0.000 1.046 237 T CA 0.757 62.869 62.100 0.019 0.000 1.139 237 T CB -0.057 68.813 68.868 0.004 0.000 0.871 237 T HN 0.198 nan 8.240 nan 0.000 0.454 238 R N 0.910 121.420 120.500 0.015 0.000 2.092 238 R HA 0.040 4.380 4.340 -0.001 0.000 0.231 238 R C 2.462 178.817 176.300 0.091 0.000 1.119 238 R CA 0.646 56.760 56.100 0.024 0.000 0.970 238 R CB -1.298 28.993 30.300 -0.015 0.000 0.864 238 R HN 0.329 nan 8.270 nan 0.000 0.440 239 V N 2.091 122.074 119.914 0.115 0.000 2.343 239 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 239 V C 1.901 178.108 176.094 0.188 0.000 1.051 239 V CA 1.731 64.126 62.300 0.159 0.000 1.036 239 V CB -0.563 31.357 31.823 0.162 0.000 0.654 239 V HN 0.241 nan 8.190 nan 0.000 0.451 240 N N 0.267 119.060 118.700 0.155 0.000 2.069 240 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 240 N C 1.973 177.555 175.510 0.119 0.000 1.031 240 N CA 1.705 54.838 53.050 0.138 0.000 0.852 240 N CB -0.441 38.097 38.487 0.086 0.000 1.018 240 N HN 0.430 nan 8.380 nan 0.000 0.423 241 R N 1.114 121.666 120.500 0.088 0.000 2.081 241 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 241 R C 2.084 178.438 176.300 0.091 0.000 1.131 241 R CA 1.398 57.539 56.100 0.068 0.000 0.960 241 R CB -0.045 30.277 30.300 0.038 0.000 0.856 241 R HN 0.151 nan 8.270 nan 0.000 0.436 242 K N -0.144 120.331 120.400 0.124 0.000 2.026 242 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 242 K C 1.836 178.586 176.600 0.250 0.000 1.048 242 K CA 1.734 58.113 56.287 0.153 0.000 0.929 242 K CB 0.008 32.620 32.500 0.186 0.000 0.713 242 K HN 0.073 nan 8.250 nan 0.000 0.439 243 V N 1.192 121.290 119.914 0.307 0.000 2.358 243 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 243 V C 2.422 178.692 176.094 0.294 0.000 1.047 243 V CA 1.954 64.490 62.300 0.394 0.000 1.035 243 V CB -0.662 31.360 31.823 0.331 0.000 0.658 243 V HN 0.498 nan 8.190 nan 0.000 0.452 244 A N 0.675 123.605 122.820 0.183 0.000 1.933 244 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 244 A C 2.469 180.086 177.584 0.056 0.000 1.175 244 A CA 2.603 54.708 52.037 0.112 0.000 0.628 244 A CB -0.772 18.273 19.000 0.075 0.000 0.814 244 A HN 0.643 nan 8.150 nan 0.000 0.444 245 T N -3.038 111.536 114.554 0.034 0.000 3.010 245 T HA 0.082 4.432 4.350 -0.001 0.000 0.252 245 T C 1.494 176.128 174.700 -0.111 0.000 1.047 245 T CA 1.088 63.170 62.100 -0.030 0.000 1.140 245 T CB -0.199 68.652 68.868 -0.028 0.000 0.885 245 T HN 0.529 nan 8.240 nan 0.000 0.464 246 E N -0.070 120.030 120.200 -0.167 0.000 2.442 246 E HA 0.243 4.593 4.350 -0.001 0.000 0.195 246 E C -0.678 175.464 176.600 -0.763 0.000 1.030 246 E CA 0.118 56.254 56.400 -0.441 0.000 0.869 246 E CB 0.129 29.499 29.700 -0.550 0.000 0.857 246 E HN 0.492 nan 8.360 nan 0.000 0.505 247 F N 0.647 120.336 119.950 -0.435 0.000 2.508 247 F HA 0.413 4.940 4.527 -0.001 0.000 0.325 247 F C 0.001 175.337 175.800 -0.773 0.000 1.090 247 F CA -0.861 56.621 58.000 -0.863 0.000 0.945 247 F CB 1.868 39.925 39.000 -1.573 0.000 1.156 247 F HN -0.272 nan 8.300 nan 0.000 0.463 248 E N 1.174 121.035 120.200 -0.565 0.000 2.343 248 E HA 0.341 4.691 4.350 -0.001 0.000 0.286 248 E C -1.247 175.258 176.600 -0.159 0.000 0.915 248 E CA -0.634 55.595 56.400 -0.286 0.000 0.784 248 E CB 1.578 31.165 29.700 -0.188 0.000 1.251 248 E HN 0.648 nan 8.360 nan 0.000 0.407 249 S N 3.237 118.866 115.700 -0.118 0.000 2.579 249 S HA 0.334 4.804 4.470 -0.001 0.000 0.275 249 S C -0.336 174.216 174.600 -0.080 0.000 1.345 249 S CA -0.502 57.552 58.200 -0.243 0.000 1.031 249 S CB 0.493 62.974 63.200 -1.199 0.000 0.892 249 S HN 0.430 nan 8.310 nan 0.000 0.529 250 F N 1.542 121.466 119.950 -0.043 0.000 2.518 250 F HA 0.656 5.182 4.527 -0.000 0.000 0.323 250 F C -0.290 175.582 175.800 0.120 0.000 1.129 250 F CA -0.225 57.867 58.000 0.154 0.000 0.920 250 F CB 1.875 40.919 39.000 0.072 0.000 1.160 250 F HN 0.805 nan 8.300 nan 0.000 0.440 251 S N 5.213 120.681 115.700 -0.387 0.000 2.533 251 S HA 0.401 4.871 4.470 -0.001 0.000 0.271 251 S C 0.165 174.473 174.600 -0.486 0.000 1.143 251 S CA -0.606 57.383 58.200 -0.351 0.000 0.891 251 S CB 0.709 63.957 63.200 0.080 0.000 1.105 251 S HN 0.668 nan 8.310 nan 0.000 0.468 252 F N 1.133 120.930 119.950 -0.254 0.000 2.502 252 F HA 0.080 4.606 4.527 -0.001 0.000 0.298 252 F C 1.322 177.053 175.800 -0.115 0.000 1.111 252 F CA 0.088 57.964 58.000 -0.208 0.000 1.445 252 F CB 0.290 39.243 39.000 -0.079 0.000 1.081 252 F HN 0.475 nan 8.300 nan 0.000 0.558 253 D N 0.668 121.139 120.400 0.120 0.000 2.347 253 D HA 0.235 4.874 4.640 -0.001 0.000 0.235 253 D C 0.981 177.389 176.300 0.179 0.000 1.149 253 D CA 0.110 54.200 54.000 0.150 0.000 0.850 253 D CB 1.633 42.538 40.800 0.174 0.000 1.061 253 D HN 0.110 nan 8.370 nan 0.000 0.487 254 A N 3.364 126.262 122.820 0.130 0.000 1.986 254 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 254 A C 2.058 179.746 177.584 0.174 0.000 1.171 254 A CA 1.887 54.003 52.037 0.133 0.000 0.640 254 A CB -0.563 18.488 19.000 0.086 0.000 0.811 254 A HN 0.650 nan 8.150 nan 0.000 0.451 255 T N -1.044 113.626 114.554 0.193 0.000 2.759 255 T HA -0.101 4.249 4.350 -0.001 0.000 0.269 255 T C 0.911 175.624 174.700 0.021 0.000 1.042 255 T CA 1.532 63.699 62.100 0.110 0.000 1.140 255 T CB -0.350 68.599 68.868 0.135 0.000 0.864 255 T HN 0.467 nan 8.240 nan 0.000 0.455 256 F N -0.329 119.712 119.950 0.152 0.000 2.664 256 F HA 0.332 4.859 4.527 -0.000 0.000 0.303 256 F C 0.736 176.671 175.800 0.226 0.000 1.092 256 F CA -0.914 57.237 58.000 0.252 0.000 1.305 256 F CB -0.162 38.995 39.000 0.262 0.000 1.054 256 F HN 0.135 nan 8.300 nan 0.000 0.565 257 H N 0.348 119.512 119.070 0.157 0.000 2.481 257 H HA 0.568 5.123 4.556 -0.001 0.000 0.339 257 H C 0.772 176.102 175.328 0.003 0.000 1.131 257 H CA -0.415 55.638 56.048 0.008 0.000 1.301 257 H CB 1.208 30.932 29.762 -0.064 0.000 1.476 257 H HN 0.142 nan 8.280 nan 0.000 0.529 258 A N 2.866 125.169 122.820 -0.861 0.000 2.822 258 A HA -0.185 4.135 4.320 -0.001 0.000 0.287 258 A C -0.144 177.312 177.584 -0.213 0.000 1.479 258 A CA 0.861 52.562 52.037 -0.560 0.000 0.779 258 A CB -2.015 16.696 19.000 -0.482 0.000 1.022 258 A HN 0.511 nan 8.150 nan 0.000 0.532 259 K N 0.118 120.418 120.400 -0.167 0.000 2.095 259 K HA 0.691 5.010 4.320 -0.001 0.000 0.252 259 K C 0.354 176.978 176.600 0.039 0.000 0.977 259 K CA -0.396 55.894 56.287 0.005 0.000 0.900 259 K CB 0.929 33.551 32.500 0.204 0.000 1.060 259 K HN 0.399 nan 8.250 nan 0.000 0.449 260 K N 1.088 121.588 120.400 0.167 0.000 2.313 260 K HA 0.400 4.720 4.320 -0.001 0.000 0.235 260 K C -0.661 176.150 176.600 0.352 0.000 1.035 260 K CA -0.770 55.647 56.287 0.217 0.000 0.868 260 K CB 1.860 34.425 32.500 0.109 0.000 1.232 260 K HN 0.561 nan 8.250 nan 0.000 0.459 261 Q N 0.847 120.867 119.800 0.365 0.000 2.340 261 Q HA 0.499 4.839 4.340 -0.001 0.000 0.276 261 Q C -1.852 174.266 176.000 0.196 0.000 1.048 261 Q CA -0.748 55.253 55.803 0.330 0.000 0.832 261 Q CB 2.002 31.071 28.738 0.552 0.000 1.373 261 Q HN 0.498 nan 8.270 nan 0.000 0.409 262 I N 4.702 125.311 120.570 0.066 0.000 2.447 262 I HA 0.525 4.695 4.170 -0.001 0.000 0.287 262 I C -2.709 173.411 176.117 0.004 0.000 1.023 262 I CA -2.268 59.054 61.300 0.036 0.000 1.083 262 I CB 1.978 39.961 38.000 -0.029 0.000 1.245 262 I HN 0.519 nan 8.210 nan 0.000 0.434 263 P HA 0.170 nan 4.420 nan 0.000 0.273 263 P C -1.329 175.954 177.300 -0.027 0.000 1.250 263 P CA -0.398 62.672 63.100 -0.050 0.000 0.793 263 P CB 0.484 32.216 31.700 0.052 0.000 1.011 264 C N 2.823 122.106 119.300 -0.028 0.000 2.407 264 C HA 0.517 4.976 4.460 -0.001 0.000 0.328 264 C C -0.455 174.614 174.990 0.131 0.000 1.137 264 C CA -0.624 58.417 59.018 0.037 0.000 1.390 264 C CB -1.469 26.267 27.740 -0.008 0.000 1.989 264 C HN 0.397 nan 8.230 nan 0.000 0.432 265 I N 6.276 126.904 120.570 0.097 0.000 2.352 265 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 265 I C -0.195 176.004 176.117 0.137 0.000 1.036 265 I CA 0.034 61.395 61.300 0.102 0.000 1.336 265 I CB 1.089 39.108 38.000 0.032 0.000 1.407 265 I HN 0.313 nan 8.210 nan 0.000 0.497 266 V N 5.501 125.545 119.914 0.217 0.000 2.325 266 V HA 0.239 4.358 4.120 -0.001 0.000 0.280 266 V C 0.020 176.272 176.094 0.264 0.000 1.016 266 V CA -0.348 62.099 62.300 0.245 0.000 0.818 266 V CB 1.302 33.333 31.823 0.346 0.000 1.019 266 V HN 0.770 nan 8.190 nan 0.000 0.434 267 S N 4.942 120.743 115.700 0.169 0.000 2.456 267 S HA 0.670 5.139 4.470 -0.001 0.000 0.316 267 S C 0.110 174.799 174.600 0.148 0.000 1.089 267 S CA -0.573 57.716 58.200 0.148 0.000 1.101 267 S CB 1.064 64.307 63.200 0.071 0.000 0.995 267 S HN 0.625 nan 8.310 nan 0.000 0.468 268 M N 5.066 124.778 119.600 0.186 0.000 2.589 268 M HA 0.410 4.890 4.480 -0.001 0.000 0.344 268 M C -0.445 175.932 176.300 0.128 0.000 1.168 268 M CA 0.130 55.532 55.300 0.169 0.000 0.956 268 M CB 0.294 33.041 32.600 0.245 0.000 1.370 268 M HN 0.475 nan 8.290 nan 0.000 0.518 269 L N -0.010 121.265 121.223 0.087 0.000 2.452 269 L HA 0.246 4.585 4.340 -0.001 0.000 0.267 269 L C 1.361 178.245 176.870 0.024 0.000 1.188 269 L CA 0.062 54.926 54.840 0.040 0.000 0.821 269 L CB 0.680 42.748 42.059 0.014 0.000 1.102 269 L HN 0.396 nan 8.230 nan 0.000 0.470 270 T N -2.696 111.860 114.554 0.004 0.000 3.044 270 T HA 0.288 4.638 4.350 -0.001 0.000 0.260 270 T C 0.363 175.053 174.700 -0.017 0.000 1.019 270 T CA -0.226 61.874 62.100 -0.000 0.000 0.921 270 T CB 0.299 69.169 68.868 0.002 0.000 1.053 270 T HN 0.506 nan 8.240 nan 0.000 0.533 271 K N 0.493 120.874 120.400 -0.032 0.000 2.522 271 K HA 0.485 4.805 4.320 -0.001 0.000 0.275 271 K C -1.112 175.444 176.600 -0.075 0.000 1.006 271 K CA -0.880 55.382 56.287 -0.042 0.000 0.890 271 K CB 2.225 34.700 32.500 -0.043 0.000 1.475 271 K HN 0.101 nan 8.250 nan 0.000 0.441 272 E N 0.857 121.008 120.200 -0.081 0.000 2.373 272 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 272 E C -1.090 175.354 176.600 -0.260 0.000 1.073 272 E CA -0.452 55.837 56.400 -0.185 0.000 0.894 272 E CB 0.719 30.347 29.700 -0.121 0.000 1.008 272 E HN 0.113 nan 8.360 nan 0.000 0.420 273 L N 3.613 124.558 121.223 -0.464 0.000 2.372 273 L HA 0.350 4.690 4.340 -0.001 0.000 0.274 273 L C -1.916 174.468 176.870 -0.810 0.000 0.988 273 L CA -0.455 54.085 54.840 -0.500 0.000 0.833 273 L CB 0.610 42.426 42.059 -0.404 0.000 1.236 273 L HN 0.406 nan 8.230 nan 0.000 0.410 274 Y N 4.761 124.775 120.300 -0.477 0.000 2.364 274 Y HA 0.363 4.912 4.550 -0.001 0.000 0.340 274 Y C 0.364 175.931 175.900 -0.555 0.000 0.975 274 Y CA -0.427 57.332 58.100 -0.569 0.000 1.089 274 Y CB 1.407 39.413 38.460 -0.757 0.000 1.192 274 Y HN 0.520 nan 8.280 nan 0.000 0.454 275 F N 0.886 120.798 119.950 -0.063 0.000 2.661 275 F HA -0.036 4.490 4.527 -0.000 0.000 0.298 275 F C 0.428 176.290 175.800 0.103 0.000 1.137 275 F CA -0.134 57.863 58.000 -0.006 0.000 1.454 275 F CB -0.519 38.492 39.000 0.017 0.000 1.103 275 F HN 0.463 nan 8.300 nan 0.000 0.577 276 Y N -1.042 119.421 120.300 0.271 0.000 2.631 276 Y HA 0.647 5.197 4.550 -0.001 0.000 0.328 276 Y C 0.128 176.149 175.900 0.203 0.000 1.118 276 Y CA -1.861 56.356 58.100 0.194 0.000 1.206 276 Y CB 0.545 39.071 38.460 0.109 0.000 1.337 276 Y HN 0.016 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.220 119.070 0.250 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.114 56.048 0.110 0.000 1.023 277 H CB 0.000 29.779 29.762 0.028 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496