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 2ql5_1_B DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.611 176.600 0.018 0.000 0.988 212 K CA 0.000 56.296 56.287 0.015 0.000 0.838 212 K CB 0.000 32.508 32.500 0.014 0.000 1.064 213 I N 0.903 121.486 120.570 0.022 0.000 2.740 213 I HA 0.712 4.881 4.170 -0.001 0.000 0.303 213 I C -2.326 173.813 176.117 0.038 0.000 1.044 213 I CA -2.365 58.951 61.300 0.027 0.000 1.064 213 I CB 1.719 39.733 38.000 0.024 0.000 1.249 213 I HN 0.366 nan 8.210 nan 0.000 0.433 214 P HA 0.052 nan 4.420 nan 0.000 0.264 214 P C 0.934 178.282 177.300 0.081 0.000 1.193 214 P CA -0.464 62.671 63.100 0.058 0.000 0.763 214 P CB 0.930 32.667 31.700 0.061 0.000 0.810 215 V N 0.095 120.059 119.914 0.083 0.000 3.078 215 V HA -0.097 4.023 4.120 -0.001 0.000 0.265 215 V C 1.132 177.339 176.094 0.188 0.000 1.122 215 V CA 1.425 63.792 62.300 0.113 0.000 1.141 215 V CB -0.737 31.138 31.823 0.086 0.000 0.735 215 V HN 0.391 nan 8.190 nan 0.000 0.498 216 E N 0.966 121.264 120.200 0.162 0.000 2.474 216 E HA 0.421 4.770 4.350 -0.001 0.000 0.195 216 E C 1.129 177.927 176.600 0.330 0.000 1.039 216 E CA 0.600 57.116 56.400 0.194 0.000 0.881 216 E CB 0.672 30.413 29.700 0.068 0.000 0.970 216 E HN 0.766 nan 8.360 nan 0.000 0.486 217 A N 1.485 124.452 122.820 0.244 0.000 2.366 217 A HA 0.149 4.469 4.320 -0.001 0.000 0.249 217 A C 0.284 177.965 177.584 0.160 0.000 1.084 217 A CA 0.026 52.174 52.037 0.185 0.000 0.794 217 A CB 0.203 19.259 19.000 0.093 0.000 1.034 217 A HN 0.232 nan 8.150 nan 0.000 0.491 218 D N -1.564 118.883 120.400 0.078 0.000 3.017 218 D HA -0.149 4.490 4.640 -0.001 0.000 0.220 218 D C -0.792 175.404 176.300 -0.174 0.000 1.141 218 D CA 1.305 55.272 54.000 -0.054 0.000 0.848 218 D CB -1.700 39.028 40.800 -0.120 0.000 1.102 218 D HN 0.390 nan 8.370 nan 0.000 0.427 219 F N 0.203 120.104 119.950 -0.081 0.000 2.458 219 F HA 0.642 5.168 4.527 -0.001 0.000 0.330 219 F C 0.563 176.202 175.800 -0.268 0.000 1.082 219 F CA -0.831 57.038 58.000 -0.218 0.000 0.995 219 F CB 1.704 40.579 39.000 -0.209 0.000 1.170 219 F HN -0.099 nan 8.300 nan 0.000 0.478 220 L N 3.577 124.650 121.223 -0.251 0.000 2.439 220 L HA 0.574 4.913 4.340 -0.001 0.000 0.270 220 L C -1.910 174.734 176.870 -0.377 0.000 0.972 220 L CA -0.358 54.371 54.840 -0.185 0.000 0.836 220 L CB 0.991 43.004 42.059 -0.077 0.000 1.255 220 L HN 0.425 nan 8.230 nan 0.000 0.404 221 F N 4.177 124.177 119.950 0.083 0.000 2.426 221 F HA 0.666 5.193 4.527 -0.001 0.000 0.348 221 F C 0.513 176.300 175.800 -0.022 0.000 1.124 221 F CA -0.528 57.448 58.000 -0.040 0.000 1.008 221 F CB 2.061 41.035 39.000 -0.042 0.000 1.139 221 F HN 0.504 nan 8.300 nan 0.000 0.452 222 A N 4.514 127.373 122.820 0.066 0.000 2.511 222 A HA 0.562 4.881 4.320 -0.001 0.000 0.340 222 A C -1.323 176.258 177.584 -0.004 0.000 1.396 222 A CA -0.451 51.675 52.037 0.149 0.000 0.887 222 A CB -0.552 18.611 19.000 0.271 0.000 1.145 222 A HN 0.661 nan 8.150 nan 0.000 0.497 223 Y N 1.082 121.356 120.300 -0.044 0.000 2.304 223 Y HA 0.196 4.745 4.550 -0.001 0.000 0.327 223 Y C 1.910 177.385 175.900 -0.709 0.000 1.209 223 Y CA 0.699 58.653 58.100 -0.245 0.000 1.299 223 Y CB 1.296 39.675 38.460 -0.135 0.000 1.249 223 Y HN 0.755 nan 8.280 nan 0.000 0.519 224 S N -0.570 114.657 115.700 -0.788 0.000 2.481 224 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 224 S C 0.662 175.041 174.600 -0.369 0.000 0.996 224 S CA 0.899 58.418 58.200 -1.135 0.000 0.942 224 S CB -0.085 62.786 63.200 -0.548 0.000 0.768 224 S HN 0.716 nan 8.310 nan 0.000 0.520 225 T N 0.459 114.911 114.554 -0.169 0.000 2.792 225 T HA 0.522 4.871 4.350 -0.001 0.000 0.303 225 T C -0.895 173.764 174.700 -0.068 0.000 1.310 225 T CA -0.320 61.744 62.100 -0.061 0.000 1.007 225 T CB 1.324 70.197 68.868 0.008 0.000 1.335 225 T HN 0.483 nan 8.240 nan 0.000 0.504 226 V N 0.988 120.853 119.914 -0.081 0.000 2.953 226 V HA 0.650 4.769 4.120 -0.001 0.000 0.304 226 V C -2.523 173.556 176.094 -0.026 0.000 1.073 226 V CA -2.055 60.185 62.300 -0.100 0.000 1.064 226 V CB -0.137 31.586 31.823 -0.167 0.000 1.047 226 V HN 0.749 nan 8.190 nan 0.000 0.478 227 P HA 0.248 nan 4.420 nan 0.000 0.262 227 P C 0.988 178.325 177.300 0.061 0.000 1.182 227 P CA 1.848 64.905 63.100 -0.071 0.000 0.761 227 P CB 0.456 32.090 31.700 -0.111 0.000 0.795 228 G N 0.786 109.567 108.800 -0.032 0.000 2.199 228 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 228 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 228 G C -0.175 174.591 174.900 -0.223 0.000 0.982 228 G CA -0.260 44.771 45.100 -0.115 0.000 0.632 228 G HN 0.442 nan 8.290 nan 0.000 0.529 229 Y N -0.922 119.293 120.300 -0.142 0.000 2.568 229 Y HA 0.734 5.284 4.550 -0.001 0.000 0.327 229 Y C 0.791 176.604 175.900 -0.145 0.000 1.163 229 Y CA -1.352 56.678 58.100 -0.118 0.000 1.219 229 Y CB 0.642 39.097 38.460 -0.009 0.000 1.308 229 Y HN 0.103 nan 8.280 nan 0.000 0.503 230 Y N -0.134 120.216 120.300 0.084 0.000 2.281 230 Y HA 0.363 4.912 4.550 -0.001 0.000 0.337 230 Y C 0.413 176.227 175.900 -0.144 0.000 1.304 230 Y CA -0.126 57.899 58.100 -0.125 0.000 1.465 230 Y CB 1.060 39.352 38.460 -0.281 0.000 1.350 230 Y HN 0.360 nan 8.280 nan 0.000 0.575 231 S N 0.677 116.307 115.700 -0.117 0.000 2.594 231 S HA 0.457 4.926 4.470 -0.001 0.000 0.296 231 S C -1.687 172.629 174.600 -0.474 0.000 1.124 231 S CA -0.720 57.378 58.200 -0.170 0.000 1.011 231 S CB 0.209 63.353 63.200 -0.094 0.000 1.016 231 S HN 0.494 nan 8.310 nan 0.000 0.485 232 W N 3.166 124.130 121.300 -0.560 0.000 2.381 232 W HA 0.670 5.330 4.660 -0.001 0.000 0.329 232 W C 0.657 176.653 176.519 -0.872 0.000 1.157 232 W CA -0.644 56.118 57.345 -0.971 0.000 1.240 232 W CB 0.711 28.922 29.460 -2.082 0.000 1.199 232 W HN 0.587 nan 8.180 nan 0.000 0.579 233 R N 1.951 122.245 120.500 -0.342 0.000 2.512 233 R HA 0.358 4.698 4.340 -0.001 0.000 0.291 233 R C -0.968 175.371 176.300 0.065 0.000 1.097 233 R CA -0.463 55.566 56.100 -0.117 0.000 0.940 233 R CB 1.455 31.705 30.300 -0.083 0.000 1.198 233 R HN 0.438 nan 8.270 nan 0.000 0.429 234 S N 5.085 120.930 115.700 0.241 0.000 2.474 234 S HA 0.271 4.740 4.470 -0.001 0.000 0.276 234 S C -1.696 173.006 174.600 0.169 0.000 1.227 234 S CA -1.308 57.060 58.200 0.280 0.000 1.050 234 S CB 1.259 64.702 63.200 0.404 0.000 0.939 234 S HN 0.578 nan 8.310 nan 0.000 0.490 235 P HA 0.008 nan 4.420 nan 0.000 0.219 235 P C 1.290 178.638 177.300 0.081 0.000 1.146 235 P CA 1.165 64.311 63.100 0.076 0.000 0.808 235 P CB -0.059 31.673 31.700 0.054 0.000 0.779 236 G N -1.210 107.651 108.800 0.100 0.000 2.662 236 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.212 236 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.212 236 G C 1.499 176.459 174.900 0.101 0.000 1.141 236 G CA 0.091 45.244 45.100 0.088 0.000 0.797 236 G HN 0.228 nan 8.290 nan 0.000 0.531 237 R N -0.939 119.645 120.500 0.139 0.000 2.394 237 R HA 0.422 4.761 4.340 -0.001 0.000 0.220 237 R C 0.909 177.304 176.300 0.159 0.000 0.887 237 R CA 0.473 56.665 56.100 0.153 0.000 1.034 237 R CB 1.019 31.440 30.300 0.202 0.000 1.179 237 R HN 0.368 nan 8.270 nan 0.000 0.561 238 G N 1.007 109.905 108.800 0.163 0.000 2.555 238 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.686 238 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.686 238 G C -0.452 174.560 174.900 0.185 0.000 1.275 238 G CA -0.511 44.672 45.100 0.140 0.000 0.871 238 G HN 0.195 nan 8.290 nan 0.000 0.603 239 S N -0.140 115.639 115.700 0.131 0.000 2.568 239 S HA 0.245 4.715 4.470 -0.001 0.000 0.282 239 S C 1.322 176.039 174.600 0.196 0.000 1.338 239 S CA 0.862 59.134 58.200 0.120 0.000 1.045 239 S CB 0.600 63.851 63.200 0.084 0.000 0.873 239 S HN 0.887 nan 8.310 nan 0.000 0.516 240 W N 1.595 122.798 121.300 -0.161 0.000 2.332 240 W HA -0.077 4.583 4.660 -0.000 0.000 0.321 240 W C 2.139 178.466 176.519 -0.320 0.000 1.219 240 W CA 0.217 57.174 57.345 -0.647 0.000 1.277 240 W CB -1.751 27.210 29.460 -0.832 0.000 1.161 240 W HN 0.886 nan 8.180 nan 0.000 0.476 241 F N 0.895 120.867 119.950 0.036 0.000 2.120 241 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 241 F C 2.075 177.908 175.800 0.054 0.000 1.095 241 F CA 1.992 60.023 58.000 0.051 0.000 1.249 241 F CB -0.786 38.253 39.000 0.066 0.000 0.995 241 F HN -0.285 nan 8.300 nan 0.000 0.480 242 V N 0.058 119.958 119.914 -0.024 0.000 2.488 242 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 242 V C 2.278 178.332 176.094 -0.066 0.000 1.046 242 V CA 1.846 64.067 62.300 -0.132 0.000 1.053 242 V CB -0.821 30.999 31.823 -0.006 0.000 0.679 242 V HN 0.335 nan 8.190 nan 0.000 0.458 243 Q N 0.282 120.106 119.800 0.041 0.000 2.061 243 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 243 Q C 2.450 178.500 176.000 0.083 0.000 0.984 243 Q CA 2.011 57.878 55.803 0.107 0.000 0.846 243 Q CB -0.430 28.467 28.738 0.266 0.000 0.902 243 Q HN 0.674 nan 8.270 nan 0.000 0.421 244 A N 0.870 123.742 122.820 0.087 0.000 1.855 244 A HA -0.175 4.144 4.320 -0.001 0.000 0.215 244 A C 2.056 179.620 177.584 -0.035 0.000 1.191 244 A CA 1.217 53.303 52.037 0.082 0.000 0.613 244 A CB -0.732 18.355 19.000 0.145 0.000 0.829 244 A HN 0.351 nan 8.150 nan 0.000 0.442 245 L N 0.061 121.173 121.223 -0.186 0.000 2.043 245 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 245 L C 2.420 179.218 176.870 -0.120 0.000 1.075 245 L CA 2.262 56.959 54.840 -0.240 0.000 0.752 245 L CB -1.029 40.725 42.059 -0.509 0.000 0.891 245 L HN 0.480 nan 8.230 nan 0.000 0.432 246 C N -1.180 118.062 119.300 -0.097 0.000 2.440 246 C HA -0.066 4.393 4.460 -0.001 0.000 0.278 246 C C 2.831 177.802 174.990 -0.031 0.000 1.295 246 C CA 0.912 59.895 59.018 -0.058 0.000 1.738 246 C CB -1.064 26.650 27.740 -0.044 0.000 1.987 246 C HN 0.661 nan 8.230 nan 0.000 0.492 247 S N 1.579 117.270 115.700 -0.016 0.000 2.351 247 S HA -0.133 4.336 4.470 -0.001 0.000 0.220 247 S C 1.717 176.319 174.600 0.003 0.000 1.035 247 S CA 1.427 59.621 58.200 -0.010 0.000 1.031 247 S CB -0.339 62.856 63.200 -0.007 0.000 0.928 247 S HN 0.433 nan 8.310 nan 0.000 0.433 248 I N 1.734 122.319 120.570 0.025 0.000 2.208 248 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 248 I C 2.236 178.397 176.117 0.074 0.000 1.097 248 I CA 1.196 62.541 61.300 0.074 0.000 1.363 248 I CB -1.580 36.464 38.000 0.074 0.000 1.051 248 I HN 0.251 nan 8.210 nan 0.000 0.413 249 L N 0.665 121.905 121.223 0.029 0.000 2.056 249 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 249 L C 2.531 179.401 176.870 0.000 0.000 1.078 249 L CA 1.370 56.223 54.840 0.023 0.000 0.749 249 L CB -0.508 41.536 42.059 -0.025 0.000 0.901 249 L HN 0.392 nan 8.230 nan 0.000 0.433 250 E N -0.132 120.054 120.200 -0.024 0.000 2.478 250 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 250 E C 1.692 178.255 176.600 -0.063 0.000 1.046 250 E CA 0.921 57.297 56.400 -0.040 0.000 0.870 250 E CB -0.002 29.674 29.700 -0.040 0.000 0.818 250 E HN 0.600 nan 8.360 nan 0.000 0.527 251 E N -0.140 120.013 120.200 -0.079 0.000 2.330 251 E HA -0.015 4.335 4.350 -0.001 0.000 0.200 251 E C 0.962 177.317 176.600 -0.409 0.000 0.922 251 E CA 0.176 56.443 56.400 -0.222 0.000 0.935 251 E CB 0.492 30.067 29.700 -0.207 0.000 0.917 251 E HN 0.308 nan 8.360 nan 0.000 0.491 252 H N -1.611 117.479 119.070 0.034 0.000 3.182 252 H HA 0.212 4.767 4.556 -0.001 0.000 0.254 252 H C 1.318 176.699 175.328 0.090 0.000 1.197 252 H CA 0.531 56.612 56.048 0.056 0.000 1.061 252 H CB 1.173 30.965 29.762 0.050 0.000 1.722 252 H HN 0.231 nan 8.280 nan 0.000 0.662 253 G N 1.158 110.057 108.800 0.166 0.000 2.485 253 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.221 253 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.221 253 G C 1.510 176.576 174.900 0.277 0.000 1.115 253 G CA 0.574 45.794 45.100 0.201 0.000 0.751 253 G HN 0.243 nan 8.290 nan 0.000 0.567 254 K N -0.152 120.368 120.400 0.200 0.000 2.358 254 K HA 0.133 4.453 4.320 -0.001 0.000 0.197 254 K C 0.944 177.667 176.600 0.205 0.000 1.025 254 K CA 0.775 57.184 56.287 0.204 0.000 1.104 254 K CB 0.583 33.157 32.500 0.124 0.000 0.855 254 K HN 0.506 nan 8.250 nan 0.000 0.531 255 D N -0.851 119.686 120.400 0.228 0.000 2.500 255 D HA 0.076 4.715 4.640 -0.001 0.000 0.218 255 D C 0.121 176.598 176.300 0.295 0.000 1.140 255 D CA -0.191 53.945 54.000 0.227 0.000 0.830 255 D CB 0.387 41.301 40.800 0.190 0.000 1.055 255 D HN -0.090 nan 8.370 nan 0.000 0.512 256 L N 0.741 122.124 121.223 0.266 0.000 2.342 256 L HA 0.408 4.747 4.340 -0.001 0.000 0.271 256 L C 0.315 177.118 176.870 -0.112 0.000 1.008 256 L CA -1.201 53.725 54.840 0.144 0.000 0.818 256 L CB 2.055 44.137 42.059 0.039 0.000 1.296 256 L HN 0.047 nan 8.230 nan 0.000 0.427 257 E N 1.151 121.091 120.200 -0.433 0.000 2.404 257 E HA -0.029 4.321 4.350 -0.001 0.000 0.261 257 E C 0.751 177.101 176.600 -0.418 0.000 1.074 257 E CA -0.068 55.796 56.400 -0.893 0.000 0.917 257 E CB 1.247 30.492 29.700 -0.759 0.000 0.965 257 E HN 0.509 nan 8.360 nan 0.000 0.433 258 I N 4.107 124.421 120.570 -0.427 0.000 2.145 258 I HA -0.346 3.823 4.170 -0.001 0.000 0.244 258 I C 1.958 178.012 176.117 -0.105 0.000 1.075 258 I CA 1.670 62.840 61.300 -0.218 0.000 1.332 258 I CB -0.138 37.722 38.000 -0.233 0.000 1.033 258 I HN 0.573 nan 8.210 nan 0.000 0.410 259 M N -0.530 118.997 119.600 -0.121 0.000 2.213 259 M HA -0.220 4.259 4.480 -0.001 0.000 0.263 259 M C 2.234 178.509 176.300 -0.040 0.000 1.062 259 M CA 1.588 56.855 55.300 -0.055 0.000 1.105 259 M CB -1.385 31.182 32.600 -0.055 0.000 1.385 259 M HN 0.427 nan 8.290 nan 0.000 0.417 260 Q N -0.220 119.535 119.800 -0.075 0.000 2.119 260 Q HA -0.068 4.272 4.340 -0.001 0.000 0.201 260 Q C 2.154 178.137 176.000 -0.028 0.000 0.972 260 Q CA 1.102 56.872 55.803 -0.054 0.000 0.847 260 Q CB -0.037 28.655 28.738 -0.076 0.000 0.903 260 Q HN 0.495 nan 8.270 nan 0.000 0.433 261 I N 0.573 121.132 120.570 -0.018 0.000 2.163 261 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 261 I C 2.121 178.267 176.117 0.048 0.000 1.081 261 I CA 1.125 62.442 61.300 0.028 0.000 1.353 261 I CB -0.246 37.794 38.000 0.066 0.000 1.054 261 I HN 0.197 nan 8.210 nan 0.000 0.407 262 L N 0.049 121.306 121.223 0.058 0.000 2.191 262 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 262 L C 2.517 179.447 176.870 0.099 0.000 1.103 262 L CA 1.233 56.133 54.840 0.099 0.000 0.769 262 L CB -0.879 41.248 42.059 0.114 0.000 0.908 262 L HN 0.298 nan 8.230 nan 0.000 0.438 263 T N -0.893 113.698 114.554 0.061 0.000 2.812 263 T HA -0.103 4.246 4.350 -0.001 0.000 0.264 263 T C 2.009 176.744 174.700 0.058 0.000 1.042 263 T CA 0.914 63.048 62.100 0.055 0.000 1.140 263 T CB -0.088 68.796 68.868 0.027 0.000 0.870 263 T HN 0.295 nan 8.240 nan 0.000 0.445 264 R N 0.543 121.070 120.500 0.045 0.000 2.148 264 R HA 0.018 4.358 4.340 -0.001 0.000 0.227 264 R C 2.372 178.717 176.300 0.076 0.000 1.103 264 R CA 0.661 56.788 56.100 0.045 0.000 0.983 264 R CB -0.498 29.816 30.300 0.024 0.000 0.874 264 R HN 0.258 nan 8.270 nan 0.000 0.451 265 V N 1.570 121.539 119.914 0.093 0.000 2.379 265 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 265 V C 1.725 177.925 176.094 0.176 0.000 1.044 265 V CA 1.605 63.978 62.300 0.123 0.000 1.036 265 V CB -0.484 31.409 31.823 0.117 0.000 0.664 265 V HN 0.297 nan 8.190 nan 0.000 0.453 266 N N 0.454 119.255 118.700 0.168 0.000 2.069 266 N HA -0.198 4.541 4.740 -0.001 0.000 0.191 266 N C 1.677 177.271 175.510 0.141 0.000 1.031 266 N CA 1.946 55.094 53.050 0.164 0.000 0.852 266 N CB -0.509 38.051 38.487 0.122 0.000 1.018 266 N HN 0.582 nan 8.380 nan 0.000 0.423 267 D N 0.262 120.727 120.400 0.109 0.000 2.097 267 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 267 D C 2.078 178.446 176.300 0.113 0.000 0.989 267 D CA 0.966 55.020 54.000 0.091 0.000 0.827 267 D CB 0.051 40.888 40.800 0.062 0.000 0.966 267 D HN 0.106 nan 8.370 nan 0.000 0.456 268 R N -0.356 120.223 120.500 0.131 0.000 2.081 268 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 268 R C 2.189 178.665 176.300 0.293 0.000 1.131 268 R CA 1.257 57.455 56.100 0.163 0.000 0.960 268 R CB -0.433 29.954 30.300 0.145 0.000 0.856 268 R HN 0.098 nan 8.270 nan 0.000 0.436 269 V N 0.649 120.752 119.914 0.315 0.000 2.295 269 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 269 V C 2.339 178.622 176.094 0.314 0.000 1.049 269 V CA 1.999 64.527 62.300 0.379 0.000 1.024 269 V CB -0.800 31.205 31.823 0.304 0.000 0.648 269 V HN 0.574 nan 8.190 nan 0.000 0.447 270 A N -0.695 122.249 122.820 0.208 0.000 2.015 270 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 270 A C 2.386 180.019 177.584 0.083 0.000 1.163 270 A CA 1.568 53.688 52.037 0.137 0.000 0.646 270 A CB -0.311 18.749 19.000 0.100 0.000 0.806 270 A HN 0.536 nan 8.150 nan 0.000 0.448 271 R N -2.629 117.921 120.500 0.084 0.000 2.121 271 R HA 0.091 4.430 4.340 -0.001 0.000 0.206 271 R C 1.966 178.235 176.300 -0.050 0.000 1.094 271 R CA 0.639 56.751 56.100 0.019 0.000 1.055 271 R CB -0.298 30.019 30.300 0.029 0.000 0.964 271 R HN 0.651 nan 8.270 nan 0.000 0.473 272 H N -0.268 118.702 119.070 -0.167 0.000 2.547 272 H HA 0.129 4.684 4.556 -0.001 0.000 0.266 272 H C -0.651 174.187 175.328 -0.817 0.000 0.988 272 H CA 0.521 56.299 56.048 -0.450 0.000 1.147 272 H CB 0.304 29.748 29.762 -0.530 0.000 1.365 272 H HN -0.078 nan 8.280 nan 0.000 0.589 273 F N 0.439 120.106 119.950 -0.472 0.000 2.546 273 F HA 0.404 4.931 4.527 -0.001 0.000 0.320 273 F C -0.169 175.134 175.800 -0.829 0.000 1.076 273 F CA -0.806 56.639 58.000 -0.924 0.000 0.928 273 F CB 2.265 40.282 39.000 -1.638 0.000 1.189 273 F HN -0.053 nan 8.300 nan 0.000 0.465 274 E N 0.973 120.798 120.200 -0.625 0.000 2.406 274 E HA 0.270 4.620 4.350 -0.001 0.000 0.297 274 E C -1.269 175.247 176.600 -0.140 0.000 0.917 274 E CA -0.551 55.661 56.400 -0.312 0.000 0.795 274 E CB 1.496 31.047 29.700 -0.249 0.000 1.285 274 E HN 0.662 nan 8.360 nan 0.000 0.400 275 S N 3.594 119.254 115.700 -0.067 0.000 2.563 275 S HA 0.104 4.573 4.470 -0.001 0.000 0.284 275 S C -0.171 174.386 174.600 -0.071 0.000 1.331 275 S CA -0.193 57.902 58.200 -0.175 0.000 1.047 275 S CB 0.786 63.372 63.200 -1.023 0.000 0.859 275 S HN 0.484 nan 8.310 nan 0.000 0.514 276 Q N 1.199 121.048 119.800 0.081 0.000 2.321 276 Q HA 0.669 5.009 4.340 -0.001 0.000 0.270 276 Q C -1.098 175.040 176.000 0.231 0.000 1.032 276 Q CA -0.590 55.322 55.803 0.181 0.000 0.784 276 Q CB 2.144 30.966 28.738 0.140 0.000 1.264 276 Q HN 0.760 nan 8.270 nan 0.000 0.448 277 S N 1.221 117.105 115.700 0.308 0.000 2.543 277 S HA 0.200 4.670 4.470 -0.001 0.000 0.274 277 S C -1.047 173.592 174.600 0.066 0.000 1.149 277 S CA -0.539 57.777 58.200 0.194 0.000 0.866 277 S CB 1.248 64.604 63.200 0.260 0.000 1.111 277 S HN 0.603 nan 8.310 nan 0.000 0.457 278 D N 1.505 121.925 120.400 0.034 0.000 2.363 278 D HA 0.134 4.773 4.640 -0.001 0.000 0.226 278 D C -0.287 176.020 176.300 0.012 0.000 1.020 278 D CA 0.501 54.488 54.000 -0.022 0.000 0.892 278 D CB 0.183 40.983 40.800 -0.000 0.000 0.900 278 D HN 0.411 nan 8.370 nan 0.000 0.531 279 D N 0.204 120.659 120.400 0.093 0.000 2.412 279 D HA 0.064 4.703 4.640 -0.001 0.000 0.224 279 D C -1.472 174.950 176.300 0.203 0.000 1.093 279 D CA -2.280 51.826 54.000 0.176 0.000 0.850 279 D CB 1.761 42.742 40.800 0.302 0.000 1.046 279 D HN -0.049 nan 8.370 nan 0.000 0.507 280 P HA -0.221 nan 4.420 nan 0.000 0.217 280 P C 1.336 178.771 177.300 0.224 0.000 1.148 280 P CA 1.228 64.416 63.100 0.146 0.000 0.834 280 P CB 0.091 31.846 31.700 0.091 0.000 0.783 281 H N -1.214 117.907 119.070 0.086 0.000 2.423 281 H HA -0.016 4.539 4.556 -0.001 0.000 0.297 281 H C 0.806 176.046 175.328 -0.146 0.000 1.075 281 H CA 0.770 56.778 56.048 -0.066 0.000 1.342 281 H CB -0.108 29.545 29.762 -0.183 0.000 1.395 281 H HN 0.087 nan 8.280 nan 0.000 0.530 282 F N 0.025 120.033 119.950 0.097 0.000 2.639 282 F HA 0.124 4.650 4.527 -0.001 0.000 0.300 282 F C 0.169 176.072 175.800 0.172 0.000 1.109 282 F CA -0.396 57.680 58.000 0.126 0.000 1.335 282 F CB 0.071 39.196 39.000 0.207 0.000 1.014 282 F HN 0.143 nan 8.300 nan 0.000 0.537 283 H N 1.170 120.332 119.070 0.153 0.000 2.580 283 H HA 0.188 4.744 4.556 -0.001 0.000 0.322 283 H C 0.452 175.790 175.328 0.016 0.000 1.082 283 H CA -0.506 55.590 56.048 0.079 0.000 1.383 283 H CB 0.369 30.178 29.762 0.078 0.000 1.450 283 H HN 0.299 nan 8.280 nan 0.000 0.505 284 E N 1.546 121.503 120.200 -0.404 0.000 2.389 284 E HA -0.225 4.124 4.350 -0.001 0.000 0.243 284 E C -0.436 176.056 176.600 -0.180 0.000 1.154 284 E CA 0.263 56.450 56.400 -0.355 0.000 0.723 284 E CB -0.661 28.791 29.700 -0.413 0.000 1.261 284 E HN 0.442 nan 8.360 nan 0.000 0.390 285 K N 0.933 121.216 120.400 -0.194 0.000 2.098 285 K HA 0.411 4.731 4.320 -0.001 0.000 0.257 285 K C 0.638 177.199 176.600 -0.066 0.000 0.999 285 K CA -0.381 55.850 56.287 -0.093 0.000 0.924 285 K CB 0.908 33.411 32.500 0.005 0.000 1.028 285 K HN -0.070 nan 8.250 nan 0.000 0.466 286 K N 1.080 121.536 120.400 0.093 0.000 2.313 286 K HA 0.396 4.716 4.320 -0.001 0.000 0.235 286 K C -0.565 176.232 176.600 0.328 0.000 1.035 286 K CA -0.754 55.643 56.287 0.183 0.000 0.868 286 K CB 1.852 34.415 32.500 0.104 0.000 1.232 286 K HN 0.553 nan 8.250 nan 0.000 0.459 287 Q N 0.687 120.714 119.800 0.379 0.000 2.377 287 Q HA 0.552 4.892 4.340 -0.001 0.000 0.279 287 Q C -1.836 174.302 176.000 0.230 0.000 1.049 287 Q CA -0.799 55.221 55.803 0.361 0.000 0.825 287 Q CB 2.177 31.258 28.738 0.571 0.000 1.401 287 Q HN 0.491 nan 8.270 nan 0.000 0.404 288 I N 3.734 124.377 120.570 0.121 0.000 2.534 288 I HA 0.510 4.679 4.170 -0.001 0.000 0.288 288 I C -2.758 173.389 176.117 0.049 0.000 1.077 288 I CA -2.166 59.181 61.300 0.079 0.000 1.051 288 I CB 2.186 40.190 38.000 0.007 0.000 1.234 288 I HN 0.510 nan 8.210 nan 0.000 0.425 289 P HA 0.247 nan 4.420 nan 0.000 0.275 289 P C -1.418 175.894 177.300 0.021 0.000 1.270 289 P CA -0.443 62.669 63.100 0.020 0.000 0.791 289 P CB 0.510 32.288 31.700 0.129 0.000 1.089 290 C N 1.139 120.452 119.300 0.021 0.000 2.522 290 C HA 0.483 4.943 4.460 -0.001 0.000 0.344 290 C C -1.007 174.080 174.990 0.162 0.000 1.104 290 C CA -0.387 58.671 59.018 0.066 0.000 1.317 290 C CB -0.487 27.260 27.740 0.010 0.000 1.896 290 C HN 0.236 nan 8.230 nan 0.000 0.443 291 V N 6.780 126.783 119.914 0.149 0.000 2.370 291 V HA 0.483 4.603 4.120 -0.001 0.000 0.279 291 V C -0.030 176.175 176.094 0.185 0.000 1.029 291 V CA -0.328 62.080 62.300 0.180 0.000 0.870 291 V CB 1.518 33.424 31.823 0.138 0.000 0.984 291 V HN 0.679 nan 8.190 nan 0.000 0.451 292 V N 4.219 124.291 119.914 0.263 0.000 2.334 292 V HA 0.455 4.575 4.120 -0.001 0.000 0.281 292 V C 0.157 176.400 176.094 0.248 0.000 1.016 292 V CA -0.132 62.328 62.300 0.267 0.000 0.832 292 V CB 1.582 33.631 31.823 0.376 0.000 0.999 292 V HN 0.858 nan 8.190 nan 0.000 0.439 293 S N 4.898 120.695 115.700 0.161 0.000 2.478 293 S HA 0.675 5.145 4.470 -0.001 0.000 0.312 293 S C 0.054 174.723 174.600 0.115 0.000 1.094 293 S CA -0.595 57.675 58.200 0.117 0.000 1.081 293 S CB 1.226 64.465 63.200 0.065 0.000 1.007 293 S HN 0.619 nan 8.310 nan 0.000 0.475 294 M N 4.793 124.468 119.600 0.125 0.000 2.496 294 M HA 0.425 4.904 4.480 -0.001 0.000 0.330 294 M C -0.418 175.932 176.300 0.082 0.000 1.133 294 M CA 0.085 55.460 55.300 0.125 0.000 0.964 294 M CB 0.207 32.925 32.600 0.196 0.000 1.401 294 M HN 0.514 nan 8.290 nan 0.000 0.520 295 L N 0.178 121.427 121.223 0.043 0.000 2.467 295 L HA 0.149 4.488 4.340 -0.001 0.000 0.270 295 L C 1.330 178.203 176.870 0.006 0.000 1.205 295 L CA 0.224 55.067 54.840 0.004 0.000 0.828 295 L CB 0.431 42.473 42.059 -0.027 0.000 1.101 295 L HN 0.404 nan 8.230 nan 0.000 0.479 296 T N -2.827 111.724 114.554 -0.005 0.000 3.044 296 T HA 0.262 4.611 4.350 -0.001 0.000 0.260 296 T C 0.419 175.114 174.700 -0.008 0.000 1.019 296 T CA -0.283 61.817 62.100 -0.000 0.000 0.921 296 T CB 0.368 69.238 68.868 0.004 0.000 1.053 296 T HN 0.386 nan 8.240 nan 0.000 0.533 297 K N 0.842 121.229 120.400 -0.021 0.000 2.466 297 K HA 0.493 4.812 4.320 -0.001 0.000 0.277 297 K C -1.022 175.552 176.600 -0.043 0.000 1.039 297 K CA -0.641 55.633 56.287 -0.022 0.000 0.904 297 K CB 1.692 34.181 32.500 -0.018 0.000 1.506 297 K HN 0.185 nan 8.250 nan 0.000 0.441 298 E N 0.812 120.992 120.200 -0.034 0.000 2.301 298 E HA 0.290 4.639 4.350 -0.001 0.000 0.275 298 E C -0.773 175.753 176.600 -0.122 0.000 1.030 298 E CA -0.692 55.658 56.400 -0.083 0.000 0.852 298 E CB 0.938 30.631 29.700 -0.012 0.000 1.060 298 E HN 0.148 nan 8.360 nan 0.000 0.401 299 L N 3.735 124.783 121.223 -0.291 0.000 2.333 299 L HA 0.400 4.740 4.340 -0.001 0.000 0.280 299 L C -1.883 174.636 176.870 -0.585 0.000 1.004 299 L CA -0.455 54.175 54.840 -0.350 0.000 0.820 299 L CB 0.636 42.470 42.059 -0.374 0.000 1.247 299 L HN 0.421 nan 8.230 nan 0.000 0.416 300 Y N 4.447 124.542 120.300 -0.341 0.000 2.391 300 Y HA 0.447 4.996 4.550 -0.001 0.000 0.341 300 Y C -0.557 175.170 175.900 -0.287 0.000 0.965 300 Y CA -0.350 57.571 58.100 -0.299 0.000 1.067 300 Y CB 1.731 40.117 38.460 -0.123 0.000 1.199 300 Y HN 0.437 nan 8.280 nan 0.000 0.450 301 F N 2.453 122.494 119.950 0.150 0.000 2.733 301 F HA 0.376 4.902 4.527 -0.001 0.000 0.344 301 F C 0.307 176.154 175.800 0.078 0.000 1.179 301 F CA -0.413 57.636 58.000 0.081 0.000 1.316 301 F CB -0.479 38.549 39.000 0.046 0.000 1.577 301 F HN 0.365 nan 8.300 nan 0.000 0.591 302 S N -1.086 114.734 115.700 0.201 0.000 2.627 302 S HA 0.584 5.054 4.470 -0.001 0.000 0.268 302 S C -1.018 173.616 174.600 0.058 0.000 1.130 302 S CA -1.134 57.137 58.200 0.120 0.000 0.819 302 S CB 1.729 64.992 63.200 0.105 0.000 1.100 302 S HN 0.352 nan 8.310 nan 0.000 0.465 303 Q N 0.000 119.819 119.800 0.031 0.000 2.315 303 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 303 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 303 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481