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 2qlj_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 0.000 176.612 176.600 0.020 0.000 0.988 212 K CA 0.000 56.297 56.287 0.017 0.000 0.838 212 K CB 0.000 32.510 32.500 0.016 0.000 1.064 213 I N 2.266 122.851 120.570 0.025 0.000 2.499 213 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 213 I C -2.271 173.870 176.117 0.040 0.000 1.048 213 I CA -2.431 58.889 61.300 0.032 0.000 1.062 213 I CB 1.135 39.155 38.000 0.033 0.000 1.238 213 I HN 0.447 nan 8.210 nan 0.000 0.426 214 P HA 0.021 nan 4.420 nan 0.000 0.262 214 P C 1.234 178.576 177.300 0.070 0.000 1.182 214 P CA -0.166 62.963 63.100 0.048 0.000 0.761 214 P CB 0.620 32.347 31.700 0.046 0.000 0.795 215 V N 0.597 120.549 119.914 0.063 0.000 2.913 215 V HA -0.140 3.979 4.120 -0.001 0.000 0.260 215 V C 1.236 177.405 176.094 0.125 0.000 1.098 215 V CA 1.476 63.830 62.300 0.089 0.000 1.121 215 V CB -0.722 31.138 31.823 0.061 0.000 0.714 215 V HN 0.398 nan 8.190 nan 0.000 0.487 216 E N 1.168 121.412 120.200 0.073 0.000 2.447 216 E HA 0.365 4.715 4.350 -0.001 0.000 0.195 216 E C 1.316 178.029 176.600 0.190 0.000 1.028 216 E CA 0.678 57.084 56.400 0.010 0.000 0.876 216 E CB 0.270 29.939 29.700 -0.052 0.000 0.885 216 E HN 0.770 nan 8.360 nan 0.000 0.500 217 A N 1.737 124.678 122.820 0.202 0.000 2.448 217 A HA 0.026 4.345 4.320 -0.001 0.000 0.239 217 A C 0.360 178.102 177.584 0.263 0.000 1.080 217 A CA 0.246 52.402 52.037 0.198 0.000 0.779 217 A CB 0.091 19.158 19.000 0.112 0.000 1.026 217 A HN 0.257 nan 8.150 nan 0.000 0.499 218 D N -1.781 118.714 120.400 0.157 0.000 3.012 218 D HA -0.160 4.480 4.640 -0.001 0.000 0.222 218 D C -0.703 175.592 176.300 -0.009 0.000 1.167 218 D CA 1.372 55.403 54.000 0.053 0.000 0.854 218 D CB -1.644 39.145 40.800 -0.019 0.000 1.107 218 D HN 0.374 nan 8.370 nan 0.000 0.421 219 F N 0.207 120.139 119.950 -0.030 0.000 2.425 219 F HA 0.640 5.167 4.527 -0.001 0.000 0.331 219 F C 0.564 176.290 175.800 -0.124 0.000 1.085 219 F CA -0.747 57.185 58.000 -0.114 0.000 1.028 219 F CB 1.572 40.545 39.000 -0.044 0.000 1.177 219 F HN -0.103 nan 8.300 nan 0.000 0.487 220 L N 3.561 124.712 121.223 -0.120 0.000 2.470 220 L HA 0.581 4.920 4.340 -0.001 0.000 0.268 220 L C -1.904 174.812 176.870 -0.257 0.000 0.964 220 L CA -0.328 54.473 54.840 -0.065 0.000 0.839 220 L CB 1.174 43.211 42.059 -0.037 0.000 1.276 220 L HN 0.441 nan 8.230 nan 0.000 0.403 221 F N 3.890 123.867 119.950 0.045 0.000 2.482 221 F HA 0.727 5.253 4.527 -0.001 0.000 0.331 221 F C 0.358 176.105 175.800 -0.089 0.000 1.115 221 F CA -0.543 57.403 58.000 -0.090 0.000 0.955 221 F CB 2.196 41.106 39.000 -0.151 0.000 1.136 221 F HN 0.493 nan 8.300 nan 0.000 0.452 222 A N 4.194 127.028 122.820 0.023 0.000 2.431 222 A HA 0.611 4.931 4.320 -0.001 0.000 0.318 222 A C -1.521 176.021 177.584 -0.070 0.000 1.330 222 A CA -0.447 51.654 52.037 0.107 0.000 0.804 222 A CB -0.265 18.903 19.000 0.281 0.000 1.135 222 A HN 0.703 nan 8.150 nan 0.000 0.483 223 Y N 1.186 121.447 120.300 -0.066 0.000 2.301 223 Y HA 0.247 4.796 4.550 -0.001 0.000 0.325 223 Y C 1.830 177.300 175.900 -0.715 0.000 1.203 223 Y CA 0.598 58.545 58.100 -0.254 0.000 1.255 223 Y CB 1.562 39.939 38.460 -0.139 0.000 1.232 223 Y HN 0.760 nan 8.280 nan 0.000 0.501 224 S N -0.732 114.534 115.700 -0.722 0.000 2.561 224 S HA 0.028 4.497 4.470 -0.001 0.000 0.225 224 S C 0.569 174.948 174.600 -0.368 0.000 0.977 224 S CA 0.631 58.202 58.200 -1.050 0.000 0.926 224 S CB -0.052 62.829 63.200 -0.533 0.000 0.769 224 S HN 0.683 nan 8.310 nan 0.000 0.533 225 T N 0.914 115.353 114.554 -0.192 0.000 2.853 225 T HA 0.501 4.851 4.350 -0.001 0.000 0.311 225 T C -0.679 173.965 174.700 -0.093 0.000 1.307 225 T CA -0.428 61.612 62.100 -0.101 0.000 1.019 225 T CB 1.451 70.282 68.868 -0.062 0.000 1.264 225 T HN 0.446 nan 8.240 nan 0.000 0.497 226 V N 1.765 121.619 119.914 -0.100 0.000 3.051 226 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 226 V C -2.438 173.631 176.094 -0.041 0.000 1.083 226 V CA -1.772 60.470 62.300 -0.098 0.000 1.104 226 V CB -0.430 31.314 31.823 -0.132 0.000 1.027 226 V HN 0.755 nan 8.190 nan 0.000 0.483 227 P HA 0.262 nan 4.420 nan 0.000 0.264 227 P C 0.951 178.286 177.300 0.058 0.000 1.183 227 P CA 1.804 64.858 63.100 -0.077 0.000 0.763 227 P CB 0.469 32.100 31.700 -0.116 0.000 0.807 228 G N 0.468 109.258 108.800 -0.016 0.000 2.176 228 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.253 228 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.253 228 G C -0.210 174.570 174.900 -0.200 0.000 0.979 228 G CA -0.232 44.809 45.100 -0.098 0.000 0.641 228 G HN 0.442 nan 8.290 nan 0.000 0.530 229 Y N -1.306 118.920 120.300 -0.122 0.000 2.675 229 Y HA 0.781 5.331 4.550 -0.000 0.000 0.328 229 Y C 0.426 176.284 175.900 -0.070 0.000 1.092 229 Y CA -1.575 56.443 58.100 -0.137 0.000 1.190 229 Y CB 0.594 39.005 38.460 -0.082 0.000 1.350 229 Y HN 0.041 nan 8.280 nan 0.000 0.525 230 Y N -0.287 119.992 120.300 -0.035 0.000 2.326 230 Y HA 0.453 5.003 4.550 -0.001 0.000 0.324 230 Y C 0.038 175.644 175.900 -0.490 0.000 1.291 230 Y CA -1.634 56.243 58.100 -0.372 0.000 1.348 230 Y CB 1.349 39.387 38.460 -0.703 0.000 1.294 230 Y HN 0.278 nan 8.280 nan 0.000 0.525 231 S N 1.533 116.935 115.700 -0.497 0.000 2.659 231 S HA 0.295 4.765 4.470 -0.001 0.000 0.312 231 S C -1.451 172.687 174.600 -0.769 0.000 1.114 231 S CA -0.748 57.162 58.200 -0.483 0.000 1.063 231 S CB 0.197 63.242 63.200 -0.259 0.000 0.996 231 S HN 0.469 nan 8.310 nan 0.000 0.478 232 W N 3.005 123.922 121.300 -0.639 0.000 2.287 232 W HA 0.549 5.209 4.660 -0.001 0.000 0.313 232 W C 0.774 176.831 176.519 -0.769 0.000 1.267 232 W CA -0.614 56.184 57.345 -0.911 0.000 1.201 232 W CB 0.483 28.859 29.460 -1.808 0.000 1.196 232 W HN 0.409 nan 8.180 nan 0.000 0.536 233 R N 2.281 122.677 120.500 -0.174 0.000 2.532 233 R HA 0.456 4.796 4.340 -0.001 0.000 0.297 233 R C -0.895 175.469 176.300 0.106 0.000 0.984 233 R CA -0.598 55.482 56.100 -0.033 0.000 0.884 233 R CB 1.718 31.987 30.300 -0.051 0.000 1.182 233 R HN 0.408 nan 8.270 nan 0.000 0.442 234 S N 5.657 121.471 115.700 0.189 0.000 2.420 234 S HA 0.307 4.776 4.470 -0.001 0.000 0.313 234 S C -1.385 173.298 174.600 0.139 0.000 1.079 234 S CA -1.793 56.534 58.200 0.211 0.000 1.104 234 S CB 1.322 64.702 63.200 0.300 0.000 0.969 234 S HN 0.636 nan 8.310 nan 0.000 0.471 235 P HA -0.109 nan 4.420 nan 0.000 0.217 235 P C 1.296 178.641 177.300 0.074 0.000 1.148 235 P CA 1.727 64.870 63.100 0.073 0.000 0.834 235 P CB -0.172 31.564 31.700 0.059 0.000 0.783 236 G N -0.974 107.880 108.800 0.090 0.000 2.595 236 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.213 236 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.213 236 G C 1.746 176.702 174.900 0.092 0.000 1.141 236 G CA -0.012 45.137 45.100 0.081 0.000 0.806 236 G HN 0.225 nan 8.290 nan 0.000 0.530 237 R N -0.548 120.027 120.500 0.126 0.000 2.373 237 R HA 0.350 4.689 4.340 -0.001 0.000 0.221 237 R C 1.046 177.432 176.300 0.144 0.000 0.893 237 R CA 0.500 56.685 56.100 0.141 0.000 1.049 237 R CB 0.863 31.277 30.300 0.190 0.000 1.119 237 R HN 0.392 nan 8.270 nan 0.000 0.535 238 G N 1.038 109.921 108.800 0.138 0.000 2.710 238 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.668 238 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.668 238 G C -0.286 174.709 174.900 0.158 0.000 1.320 238 G CA -0.391 44.780 45.100 0.119 0.000 0.860 238 G HN 0.251 nan 8.290 nan 0.000 0.538 239 S N -0.594 115.177 115.700 0.118 0.000 2.584 239 S HA 0.371 4.841 4.470 -0.001 0.000 0.270 239 S C 1.149 175.863 174.600 0.190 0.000 1.346 239 S CA 0.751 59.019 58.200 0.114 0.000 1.018 239 S CB 0.818 64.061 63.200 0.072 0.000 0.899 239 S HN 0.847 nan 8.310 nan 0.000 0.542 240 W N 0.615 121.799 121.300 -0.194 0.000 2.379 240 W HA 0.036 4.695 4.660 -0.000 0.000 0.307 240 W C 2.121 178.548 176.519 -0.154 0.000 1.200 240 W CA -0.304 56.704 57.345 -0.561 0.000 1.297 240 W CB -1.627 27.352 29.460 -0.801 0.000 1.140 240 W HN 0.851 nan 8.180 nan 0.000 0.507 241 F N 0.995 121.010 119.950 0.108 0.000 2.069 241 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 241 F C 2.201 178.053 175.800 0.087 0.000 1.113 241 F CA 1.973 60.034 58.000 0.102 0.000 1.214 241 F CB -0.957 38.091 39.000 0.080 0.000 0.978 241 F HN -0.304 nan 8.300 nan 0.000 0.474 242 V N 0.508 120.427 119.914 0.008 0.000 2.343 242 V HA -0.333 3.787 4.120 -0.001 0.000 0.247 242 V C 2.382 178.431 176.094 -0.074 0.000 1.051 242 V CA 2.214 64.445 62.300 -0.115 0.000 1.036 242 V CB -0.934 30.893 31.823 0.007 0.000 0.654 242 V HN 0.406 nan 8.190 nan 0.000 0.451 243 Q N -0.117 119.701 119.800 0.031 0.000 2.045 243 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 243 Q C 2.465 178.488 176.000 0.037 0.000 0.991 243 Q CA 2.073 57.918 55.803 0.069 0.000 0.851 243 Q CB -0.472 28.378 28.738 0.187 0.000 0.911 243 Q HN 0.675 nan 8.270 nan 0.000 0.418 244 A N 0.784 123.643 122.820 0.065 0.000 1.902 244 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 244 A C 2.055 179.605 177.584 -0.056 0.000 1.181 244 A CA 1.354 53.419 52.037 0.047 0.000 0.623 244 A CB -0.727 18.357 19.000 0.139 0.000 0.818 244 A HN 0.368 nan 8.150 nan 0.000 0.443 245 L N -0.065 121.038 121.223 -0.200 0.000 2.012 245 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 245 L C 2.465 179.256 176.870 -0.131 0.000 1.073 245 L CA 2.328 57.018 54.840 -0.250 0.000 0.748 245 L CB -1.047 40.707 42.059 -0.509 0.000 0.891 245 L HN 0.464 nan 8.230 nan 0.000 0.431 246 C N -0.485 118.748 119.300 -0.112 0.000 2.429 246 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 246 C C 3.181 178.145 174.990 -0.043 0.000 1.262 246 C CA 1.105 60.081 59.018 -0.070 0.000 1.733 246 C CB -1.278 26.429 27.740 -0.055 0.000 2.010 246 C HN 0.820 nan 8.230 nan 0.000 0.483 247 S N 1.166 116.847 115.700 -0.032 0.000 2.402 247 S HA -0.076 4.394 4.470 -0.001 0.000 0.229 247 S C 1.627 176.226 174.600 -0.002 0.000 1.021 247 S CA 1.371 59.558 58.200 -0.022 0.000 0.974 247 S CB -0.495 62.688 63.200 -0.028 0.000 0.800 247 S HN 0.490 nan 8.310 nan 0.000 0.484 248 I N 1.595 122.173 120.570 0.014 0.000 2.353 248 I HA 0.038 4.208 4.170 -0.001 0.000 0.248 248 I C 2.427 178.590 176.117 0.077 0.000 1.119 248 I CA 0.811 62.153 61.300 0.070 0.000 1.417 248 I CB -1.291 36.751 38.000 0.069 0.000 1.078 248 I HN 0.328 nan 8.210 nan 0.000 0.421 249 L N 0.861 122.101 121.223 0.027 0.000 2.109 249 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 249 L C 2.394 179.264 176.870 0.001 0.000 1.086 249 L CA 1.104 55.958 54.840 0.024 0.000 0.760 249 L CB -0.429 41.614 42.059 -0.026 0.000 0.910 249 L HN 0.363 nan 8.230 nan 0.000 0.437 250 E N 0.074 120.260 120.200 -0.023 0.000 2.511 250 E HA -0.219 4.131 4.350 -0.001 0.000 0.196 250 E C 1.534 178.099 176.600 -0.058 0.000 1.066 250 E CA 0.756 57.133 56.400 -0.038 0.000 0.871 250 E CB 0.061 29.737 29.700 -0.040 0.000 0.863 250 E HN 0.600 nan 8.360 nan 0.000 0.520 251 E N -0.459 119.698 120.200 -0.072 0.000 2.536 251 E HA 0.013 4.362 4.350 -0.001 0.000 0.220 251 E C 0.821 177.187 176.600 -0.391 0.000 0.876 251 E CA -0.055 56.222 56.400 -0.205 0.000 1.190 251 E CB 0.571 30.152 29.700 -0.198 0.000 1.191 251 E HN 0.278 nan 8.360 nan 0.000 0.557 252 H N -1.587 117.502 119.070 0.032 0.000 3.650 252 H HA 0.213 4.769 4.556 -0.001 0.000 0.260 252 H C 1.467 176.846 175.328 0.085 0.000 1.194 252 H CA 0.600 56.681 56.048 0.053 0.000 1.135 252 H CB 1.083 30.875 29.762 0.050 0.000 1.612 252 H HN 0.227 nan 8.280 nan 0.000 0.703 253 G N 1.818 110.718 108.800 0.168 0.000 2.503 253 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.221 253 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.221 253 G C 1.694 176.742 174.900 0.248 0.000 1.131 253 G CA 0.654 45.867 45.100 0.188 0.000 0.756 253 G HN 0.153 nan 8.290 nan 0.000 0.572 254 K N 0.626 121.134 120.400 0.179 0.000 2.361 254 K HA 0.045 4.365 4.320 -0.001 0.000 0.196 254 K C 1.387 178.101 176.600 0.190 0.000 1.039 254 K CA 1.296 57.690 56.287 0.178 0.000 1.001 254 K CB 0.289 32.850 32.500 0.102 0.000 0.795 254 K HN 0.626 nan 8.250 nan 0.000 0.495 255 D N -1.037 119.490 120.400 0.212 0.000 2.474 255 D HA 0.088 4.728 4.640 -0.001 0.000 0.213 255 D C 0.392 176.863 176.300 0.285 0.000 1.120 255 D CA -0.154 53.972 54.000 0.211 0.000 0.836 255 D CB 0.226 41.132 40.800 0.176 0.000 1.019 255 D HN -0.082 nan 8.370 nan 0.000 0.507 256 L N 0.639 122.027 121.223 0.274 0.000 2.333 256 L HA 0.383 4.722 4.340 -0.001 0.000 0.269 256 L C 0.368 177.237 176.870 -0.003 0.000 1.010 256 L CA -1.209 53.740 54.840 0.182 0.000 0.818 256 L CB 2.098 44.192 42.059 0.059 0.000 1.306 256 L HN 0.015 nan 8.230 nan 0.000 0.430 257 E N 1.088 121.111 120.200 -0.296 0.000 2.398 257 E HA -0.034 4.316 4.350 -0.001 0.000 0.263 257 E C 0.787 177.174 176.600 -0.355 0.000 1.046 257 E CA -0.053 55.895 56.400 -0.753 0.000 0.908 257 E CB 1.235 30.526 29.700 -0.682 0.000 0.963 257 E HN 0.498 nan 8.360 nan 0.000 0.431 258 I N 4.200 124.541 120.570 -0.382 0.000 2.185 258 I HA -0.339 3.830 4.170 -0.001 0.000 0.246 258 I C 1.948 178.008 176.117 -0.094 0.000 1.088 258 I CA 1.587 62.770 61.300 -0.194 0.000 1.347 258 I CB -0.071 37.794 38.000 -0.226 0.000 1.041 258 I HN 0.574 nan 8.210 nan 0.000 0.415 259 M N -0.716 118.814 119.600 -0.117 0.000 2.175 259 M HA -0.186 4.294 4.480 -0.001 0.000 0.264 259 M C 2.253 178.532 176.300 -0.035 0.000 1.063 259 M CA 1.548 56.816 55.300 -0.052 0.000 1.119 259 M CB -1.289 31.279 32.600 -0.053 0.000 1.377 259 M HN 0.378 nan 8.290 nan 0.000 0.415 260 Q N -0.125 119.636 119.800 -0.064 0.000 2.084 260 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 260 Q C 2.128 178.115 176.000 -0.021 0.000 0.978 260 Q CA 1.225 57.002 55.803 -0.043 0.000 0.844 260 Q CB -0.097 28.605 28.738 -0.059 0.000 0.898 260 Q HN 0.477 nan 8.270 nan 0.000 0.426 261 I N 0.508 121.071 120.570 -0.011 0.000 2.142 261 I HA -0.314 3.856 4.170 -0.001 0.000 0.240 261 I C 2.121 178.267 176.117 0.048 0.000 1.078 261 I CA 1.210 62.528 61.300 0.030 0.000 1.343 261 I CB -0.275 37.764 38.000 0.066 0.000 1.046 261 I HN 0.222 nan 8.210 nan 0.000 0.405 262 L N -0.068 121.191 121.223 0.060 0.000 2.191 262 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 262 L C 2.550 179.480 176.870 0.101 0.000 1.103 262 L CA 1.224 56.125 54.840 0.101 0.000 0.769 262 L CB -0.922 41.209 42.059 0.119 0.000 0.908 262 L HN 0.301 nan 8.230 nan 0.000 0.438 263 T N -0.687 113.904 114.554 0.063 0.000 2.777 263 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 263 T C 2.036 176.774 174.700 0.062 0.000 1.040 263 T CA 1.069 63.205 62.100 0.059 0.000 1.141 263 T CB -0.116 68.771 68.868 0.031 0.000 0.868 263 T HN 0.298 nan 8.240 nan 0.000 0.444 264 R N 0.479 121.006 120.500 0.046 0.000 2.120 264 R HA -0.021 4.318 4.340 -0.001 0.000 0.234 264 R C 2.459 178.805 176.300 0.077 0.000 1.123 264 R CA 0.854 56.982 56.100 0.046 0.000 0.975 264 R CB -0.633 29.680 30.300 0.022 0.000 0.866 264 R HN 0.247 nan 8.270 nan 0.000 0.446 265 V N 1.648 121.617 119.914 0.091 0.000 2.427 265 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 265 V C 1.688 177.891 176.094 0.182 0.000 1.051 265 V CA 1.683 64.054 62.300 0.119 0.000 1.048 265 V CB -0.567 31.317 31.823 0.101 0.000 0.666 265 V HN 0.307 nan 8.190 nan 0.000 0.456 266 N N 0.487 119.292 118.700 0.175 0.000 2.043 266 N HA -0.203 4.536 4.740 -0.001 0.000 0.193 266 N C 1.671 177.273 175.510 0.155 0.000 1.037 266 N CA 1.997 55.153 53.050 0.175 0.000 0.851 266 N CB -0.513 38.051 38.487 0.130 0.000 1.027 266 N HN 0.608 nan 8.380 nan 0.000 0.422 267 D N -0.055 120.416 120.400 0.118 0.000 2.084 267 D HA -0.131 4.509 4.640 -0.001 0.000 0.194 267 D C 2.009 178.381 176.300 0.121 0.000 0.990 267 D CA 0.968 55.027 54.000 0.099 0.000 0.826 267 D CB -0.003 40.838 40.800 0.068 0.000 0.971 267 D HN 0.041 nan 8.370 nan 0.000 0.453 268 R N -0.042 120.534 120.500 0.127 0.000 2.103 268 R HA -0.093 4.247 4.340 -0.001 0.000 0.242 268 R C 2.024 178.473 176.300 0.248 0.000 1.142 268 R CA 1.436 57.620 56.100 0.139 0.000 0.960 268 R CB -0.781 29.583 30.300 0.106 0.000 0.858 268 R HN 0.180 nan 8.270 nan 0.000 0.439 269 V N 0.411 120.511 119.914 0.310 0.000 2.548 269 V HA -0.055 4.064 4.120 -0.001 0.000 0.249 269 V C 2.255 178.574 176.094 0.376 0.000 1.055 269 V CA 1.625 64.191 62.300 0.443 0.000 1.065 269 V CB -0.536 31.535 31.823 0.414 0.000 0.681 269 V HN 0.544 nan 8.190 nan 0.000 0.462 270 A N -0.327 122.643 122.820 0.249 0.000 1.968 270 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 270 A C 2.359 180.023 177.584 0.133 0.000 1.169 270 A CA 1.340 53.488 52.037 0.185 0.000 0.638 270 A CB -0.200 18.877 19.000 0.127 0.000 0.812 270 A HN 0.502 nan 8.150 nan 0.000 0.446 271 R N -2.282 118.284 120.500 0.110 0.000 2.015 271 R HA 0.080 4.420 4.340 -0.001 0.000 0.212 271 R C 2.160 178.440 176.300 -0.033 0.000 1.304 271 R CA 0.480 56.602 56.100 0.037 0.000 1.040 271 R CB -0.650 29.668 30.300 0.030 0.000 0.915 271 R HN 0.584 nan 8.270 nan 0.000 0.465 272 H N 0.248 119.218 119.070 -0.167 0.000 2.538 272 H HA -0.107 4.449 4.556 -0.001 0.000 0.294 272 H C -0.537 174.348 175.328 -0.739 0.000 1.083 272 H CA 1.130 56.926 56.048 -0.420 0.000 1.233 272 H CB 0.048 29.511 29.762 -0.499 0.000 1.360 272 H HN -0.075 nan 8.280 nan 0.000 0.571 273 F N -0.188 119.602 119.950 -0.267 0.000 2.538 273 F HA 0.406 4.933 4.527 -0.000 0.000 0.325 273 F C -0.040 175.429 175.800 -0.552 0.000 1.066 273 F CA -0.812 56.780 58.000 -0.680 0.000 0.946 273 F CB 1.979 40.107 39.000 -1.454 0.000 1.199 273 F HN -0.062 nan 8.300 nan 0.000 0.473 274 E N 1.116 121.111 120.200 -0.341 0.000 2.531 274 E HA 0.236 4.585 4.350 -0.001 0.000 0.323 274 E C -1.275 175.340 176.600 0.025 0.000 0.908 274 E CA -0.416 55.936 56.400 -0.080 0.000 0.792 274 E CB 1.080 30.714 29.700 -0.109 0.000 1.360 274 E HN 0.654 nan 8.360 nan 0.000 0.394 275 S N 3.300 119.098 115.700 0.163 0.000 2.569 275 S HA 0.115 4.585 4.470 -0.001 0.000 0.274 275 S C 0.101 174.652 174.600 -0.082 0.000 1.353 275 S CA -0.228 57.961 58.200 -0.017 0.000 1.023 275 S CB 1.291 64.073 63.200 -0.696 0.000 0.876 275 S HN 0.531 nan 8.310 nan 0.000 0.540 276 Q N 0.619 120.415 119.800 -0.008 0.000 2.295 276 Q HA 0.619 4.958 4.340 -0.001 0.000 0.259 276 Q C -1.021 175.049 176.000 0.117 0.000 0.966 276 Q CA -0.117 55.724 55.803 0.063 0.000 0.763 276 Q CB 1.903 30.691 28.738 0.083 0.000 1.283 276 Q HN 0.864 nan 8.270 nan 0.000 0.445 277 S N 2.282 118.098 115.700 0.193 0.000 2.638 277 S HA 0.440 4.910 4.470 -0.001 0.000 0.274 277 S C -0.247 174.457 174.600 0.174 0.000 1.157 277 S CA -0.544 57.756 58.200 0.167 0.000 0.826 277 S CB 1.105 64.408 63.200 0.173 0.000 1.139 277 S HN 0.686 nan 8.310 nan 0.000 0.474 278 D N 1.149 121.611 120.400 0.103 0.000 2.096 278 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 278 D C 0.122 176.476 176.300 0.090 0.000 0.980 278 D CA 0.971 55.011 54.000 0.066 0.000 0.860 278 D CB -0.549 40.273 40.800 0.037 0.000 1.005 278 D HN 0.673 nan 8.370 nan 0.000 0.449 279 D N 1.420 121.888 120.400 0.113 0.000 3.061 279 D HA -0.103 4.536 4.640 -0.001 0.000 0.226 279 D C -1.680 174.781 176.300 0.268 0.000 1.168 279 D CA -0.644 53.468 54.000 0.186 0.000 0.822 279 D CB 1.172 42.102 40.800 0.218 0.000 1.152 279 D HN -0.039 nan 8.370 nan 0.000 0.555 280 P HA -0.148 nan 4.420 nan 0.000 0.224 280 P C 1.037 178.482 177.300 0.242 0.000 1.142 280 P CA 0.768 63.962 63.100 0.156 0.000 0.778 280 P CB 0.085 31.833 31.700 0.079 0.000 0.764 281 H N -1.370 117.846 119.070 0.243 0.000 2.415 281 H HA 0.069 4.624 4.556 -0.001 0.000 0.297 281 H C 0.740 176.142 175.328 0.124 0.000 1.048 281 H CA 1.114 57.272 56.048 0.183 0.000 1.365 281 H CB -0.110 29.791 29.762 0.232 0.000 1.421 281 H HN 0.100 nan 8.280 nan 0.000 0.533 282 F N 0.532 120.698 119.950 0.360 0.000 2.668 282 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 282 F C 0.404 176.301 175.800 0.162 0.000 1.124 282 F CA -0.393 57.795 58.000 0.313 0.000 1.353 282 F CB -0.565 38.649 39.000 0.356 0.000 0.992 282 F HN 0.131 nan 8.300 nan 0.000 0.524 283 H N 0.909 120.093 119.070 0.191 0.000 2.610 283 H HA 0.206 4.761 4.556 -0.001 0.000 0.336 283 H C 0.331 175.677 175.328 0.029 0.000 1.087 283 H CA -0.442 55.659 56.048 0.089 0.000 1.405 283 H CB 0.414 30.224 29.762 0.080 0.000 1.460 283 H HN 0.263 nan 8.280 nan 0.000 0.538 284 E N 2.358 122.230 120.200 -0.547 0.000 2.222 284 E HA -0.222 4.128 4.350 -0.001 0.000 0.189 284 E C -0.620 175.886 176.600 -0.157 0.000 1.415 284 E CA 0.324 56.490 56.400 -0.390 0.000 0.689 284 E CB -0.486 28.946 29.700 -0.446 0.000 1.107 284 E HN 0.431 nan 8.360 nan 0.000 0.350 285 K N 1.369 121.688 120.400 -0.136 0.000 2.118 285 K HA 0.447 4.766 4.320 -0.001 0.000 0.254 285 K C 0.485 177.143 176.600 0.097 0.000 0.961 285 K CA -0.704 55.566 56.287 -0.028 0.000 0.876 285 K CB 1.305 33.789 32.500 -0.027 0.000 1.077 285 K HN -0.041 nan 8.250 nan 0.000 0.440 286 K N 1.158 121.683 120.400 0.209 0.000 2.245 286 K HA 0.407 4.726 4.320 -0.001 0.000 0.234 286 K C -0.523 176.337 176.600 0.433 0.000 1.021 286 K CA -0.743 55.732 56.287 0.314 0.000 0.898 286 K CB 1.422 34.029 32.500 0.178 0.000 1.163 286 K HN 0.563 nan 8.250 nan 0.000 0.459 287 Q N 0.681 120.752 119.800 0.452 0.000 2.320 287 Q HA 0.499 4.838 4.340 -0.001 0.000 0.272 287 Q C -1.882 174.261 176.000 0.239 0.000 1.023 287 Q CA -0.705 55.319 55.803 0.367 0.000 0.855 287 Q CB 1.914 30.975 28.738 0.538 0.000 1.367 287 Q HN 0.493 nan 8.270 nan 0.000 0.406 288 I N 4.855 125.479 120.570 0.089 0.000 2.468 288 I HA 0.521 4.691 4.170 -0.001 0.000 0.285 288 I C -2.726 173.409 176.117 0.030 0.000 1.039 288 I CA -2.214 59.125 61.300 0.065 0.000 1.074 288 I CB 2.004 40.001 38.000 -0.005 0.000 1.228 288 I HN 0.515 nan 8.210 nan 0.000 0.436 289 P HA 0.213 nan 4.420 nan 0.000 0.274 289 P C -1.353 175.960 177.300 0.022 0.000 1.260 289 P CA -0.408 62.699 63.100 0.012 0.000 0.793 289 P CB 0.515 32.292 31.700 0.129 0.000 1.048 290 C N 1.339 120.652 119.300 0.022 0.000 2.481 290 C HA 0.606 5.065 4.460 -0.001 0.000 0.324 290 C C -1.073 174.010 174.990 0.156 0.000 1.170 290 C CA -0.371 58.693 59.018 0.076 0.000 1.361 290 C CB 0.159 27.925 27.740 0.042 0.000 1.977 290 C HN 0.278 nan 8.230 nan 0.000 0.459 291 V N 6.416 126.418 119.914 0.147 0.000 2.448 291 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 291 V C -0.318 175.881 176.094 0.174 0.000 1.025 291 V CA -0.406 61.996 62.300 0.171 0.000 0.859 291 V CB 1.688 33.593 31.823 0.137 0.000 0.988 291 V HN 0.734 nan 8.190 nan 0.000 0.431 292 V N 3.772 123.828 119.914 0.236 0.000 2.378 292 V HA 0.563 4.683 4.120 -0.001 0.000 0.288 292 V C 0.031 176.273 176.094 0.246 0.000 1.016 292 V CA -0.229 62.213 62.300 0.236 0.000 0.840 292 V CB 1.734 33.733 31.823 0.292 0.000 0.994 292 V HN 0.866 nan 8.190 nan 0.000 0.431 293 S N 4.997 120.798 115.700 0.168 0.000 2.519 293 S HA 0.695 5.164 4.470 -0.001 0.000 0.309 293 S C -0.106 174.571 174.600 0.128 0.000 1.100 293 S CA -0.597 57.686 58.200 0.138 0.000 1.059 293 S CB 1.343 64.591 63.200 0.080 0.000 1.008 293 S HN 0.612 nan 8.310 nan 0.000 0.478 294 M N 4.796 124.486 119.600 0.149 0.000 2.496 294 M HA 0.427 4.906 4.480 -0.001 0.000 0.330 294 M C -0.352 176.008 176.300 0.100 0.000 1.133 294 M CA 0.073 55.454 55.300 0.135 0.000 0.964 294 M CB 0.288 33.003 32.600 0.192 0.000 1.401 294 M HN 0.518 nan 8.290 nan 0.000 0.520 295 L N 0.130 121.391 121.223 0.063 0.000 2.473 295 L HA 0.186 4.526 4.340 -0.001 0.000 0.268 295 L C 1.264 178.145 176.870 0.019 0.000 1.215 295 L CA 0.313 55.167 54.840 0.023 0.000 0.823 295 L CB 0.413 42.464 42.059 -0.014 0.000 1.099 295 L HN 0.405 nan 8.230 nan 0.000 0.483 296 T N -3.167 111.391 114.554 0.006 0.000 3.111 296 T HA 0.293 4.643 4.350 -0.001 0.000 0.284 296 T C 0.197 174.895 174.700 -0.003 0.000 0.983 296 T CA -0.428 61.677 62.100 0.008 0.000 0.900 296 T CB 0.329 69.207 68.868 0.016 0.000 1.132 296 T HN 0.406 nan 8.240 nan 0.000 0.531 297 K N 0.903 121.292 120.400 -0.018 0.000 2.555 297 K HA 0.466 4.785 4.320 -0.001 0.000 0.279 297 K C -1.023 175.547 176.600 -0.050 0.000 0.986 297 K CA -0.569 55.705 56.287 -0.022 0.000 0.880 297 K CB 2.003 34.492 32.500 -0.018 0.000 1.474 297 K HN 0.209 nan 8.250 nan 0.000 0.433 298 E N 0.727 120.898 120.200 -0.048 0.000 2.366 298 E HA 0.251 4.601 4.350 -0.001 0.000 0.266 298 E C -0.694 175.805 176.600 -0.167 0.000 1.051 298 E CA -0.577 55.754 56.400 -0.116 0.000 0.884 298 E CB 0.722 30.383 29.700 -0.064 0.000 1.006 298 E HN 0.165 nan 8.360 nan 0.000 0.417 299 L N 3.493 124.512 121.223 -0.339 0.000 2.349 299 L HA 0.382 4.721 4.340 -0.001 0.000 0.278 299 L C -1.913 174.589 176.870 -0.613 0.000 0.996 299 L CA -0.428 54.179 54.840 -0.390 0.000 0.825 299 L CB 0.645 42.461 42.059 -0.406 0.000 1.243 299 L HN 0.409 nan 8.230 nan 0.000 0.412 300 Y N 4.427 124.538 120.300 -0.316 0.000 2.409 300 Y HA 0.439 4.988 4.550 -0.001 0.000 0.343 300 Y C -0.325 175.416 175.900 -0.265 0.000 0.973 300 Y CA -0.338 57.608 58.100 -0.257 0.000 1.064 300 Y CB 1.711 40.111 38.460 -0.101 0.000 1.207 300 Y HN 0.454 nan 8.280 nan 0.000 0.452 301 F N 2.029 122.068 119.950 0.149 0.000 2.954 301 F HA 0.312 4.838 4.527 -0.001 0.000 0.300 301 F C 0.445 176.288 175.800 0.073 0.000 1.206 301 F CA -0.304 57.743 58.000 0.078 0.000 1.345 301 F CB -0.481 38.545 39.000 0.044 0.000 1.206 301 F HN 0.375 nan 8.300 nan 0.000 0.537 302 S N -1.704 114.119 115.700 0.204 0.000 2.636 302 S HA 0.601 5.071 4.470 -0.001 0.000 0.266 302 S C -0.969 173.666 174.600 0.058 0.000 1.147 302 S CA -0.977 57.295 58.200 0.121 0.000 0.815 302 S CB 1.975 65.238 63.200 0.105 0.000 1.119 302 S HN 0.265 nan 8.310 nan 0.000 0.470 303 Q N 0.000 119.818 119.800 0.029 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 303 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 303 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481