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 1q8d_1_A DATA FIRST_RESID 239 DATA SEQUENCE ERPNcLSLQD ScKTNYIcRS RLADFFTNcQ PESRSVSNcL KENYADcLLA DATA SEQUENCE YSGLIGTVXT PNXXXXXXXX VAPWcDcSNS GNDLEDcLKF LNFFKDNTcL DATA SEQUENCE KNAIQAFG 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 239 E HA 0.000 nan 4.350 nan 0.000 0.291 239 E C 0.000 176.646 176.600 0.076 0.000 1.382 239 E CA 0.000 56.459 56.400 0.098 0.000 0.976 239 E CB 0.000 29.723 29.700 0.038 0.000 0.812 240 R N 3.459 123.932 120.500 -0.045 0.000 2.458 240 R HA 0.300 4.639 4.340 -0.001 0.000 0.303 240 R C -1.758 174.391 176.300 -0.251 0.000 1.013 240 R CA -0.485 55.376 56.100 -0.398 0.000 1.026 240 R CB 0.327 30.092 30.300 -0.892 0.000 0.948 240 R HN 0.535 nan 8.270 nan 0.000 0.417 241 P HA -0.000 nan 4.420 nan 0.000 0.276 241 P C -1.066 176.150 177.300 -0.139 0.000 1.261 241 P CA -0.500 62.531 63.100 -0.115 0.000 0.800 241 P CB 0.572 32.237 31.700 -0.058 0.000 1.066 242 N N 0.337 118.977 118.700 -0.100 0.000 2.513 242 N HA -0.003 4.737 4.740 -0.001 0.000 0.268 242 N C 1.031 176.476 175.510 -0.107 0.000 1.180 242 N CA -0.250 52.744 53.050 -0.095 0.000 0.948 242 N CB 0.530 38.973 38.487 -0.074 0.000 1.083 242 N HN 0.300 nan 8.380 nan 0.000 0.455 243 c N 2.995 121.534 118.600 -0.101 0.000 2.413 243 c HA -0.085 4.485 4.570 -0.001 0.000 0.277 243 c C 2.702 176.584 174.090 -0.347 0.000 1.265 243 c CA 0.267 56.506 56.329 -0.150 0.000 1.752 243 c CB -1.084 41.437 42.510 0.018 0.000 1.998 243 c HN 0.714 nan 8.230 nan 0.000 0.489 244 L N 0.425 121.492 121.223 -0.260 0.000 2.093 244 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 244 L C 2.613 179.373 176.870 -0.184 0.000 1.085 244 L CA 1.279 55.961 54.840 -0.262 0.000 0.755 244 L CB -0.691 41.280 42.059 -0.146 0.000 0.904 244 L HN 0.303 nan 8.230 nan 0.000 0.435 245 S N 0.208 115.831 115.700 -0.130 0.000 2.368 245 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 245 S C 1.851 176.400 174.600 -0.086 0.000 1.029 245 S CA 1.042 59.190 58.200 -0.087 0.000 0.988 245 S CB -0.267 62.894 63.200 -0.064 0.000 0.838 245 S HN 0.221 nan 8.310 nan 0.000 0.462 246 L N 1.956 123.116 121.223 -0.105 0.000 2.093 246 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 246 L C 2.428 179.249 176.870 -0.081 0.000 1.085 246 L CA 1.742 56.539 54.840 -0.072 0.000 0.755 246 L CB -0.773 41.253 42.059 -0.055 0.000 0.904 246 L HN 0.314 nan 8.230 nan 0.000 0.435 247 Q N -0.908 118.781 119.800 -0.185 0.000 2.084 247 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 247 Q C 1.667 177.633 176.000 -0.056 0.000 0.978 247 Q CA 1.991 57.702 55.803 -0.152 0.000 0.844 247 Q CB -0.043 28.476 28.738 -0.365 0.000 0.898 247 Q HN 0.536 nan 8.270 nan 0.000 0.426 248 D N -0.017 120.342 120.400 -0.068 0.000 2.117 248 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 248 D C 2.103 178.396 176.300 -0.012 0.000 0.987 248 D CA 1.680 55.662 54.000 -0.030 0.000 0.829 248 D CB -0.285 40.495 40.800 -0.034 0.000 0.961 248 D HN 0.389 nan 8.370 nan 0.000 0.460 249 S N -0.157 115.533 115.700 -0.017 0.000 2.423 249 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 249 S C 2.315 176.916 174.600 0.001 0.000 1.014 249 S CA 0.930 59.127 58.200 -0.006 0.000 0.965 249 S CB -0.726 62.470 63.200 -0.006 0.000 0.785 249 S HN 0.428 nan 8.310 nan 0.000 0.495 250 c N 1.981 120.583 118.600 0.004 0.000 2.500 250 c HA 0.207 4.777 4.570 -0.001 0.000 0.279 250 c C 2.570 176.669 174.090 0.014 0.000 1.288 250 c CA 0.731 57.066 56.329 0.011 0.000 1.710 250 c CB -1.133 41.398 42.510 0.035 0.000 2.052 250 c HN 0.609 nan 8.230 nan 0.000 0.488 251 K N 0.506 120.921 120.400 0.026 0.000 2.280 251 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 251 K C 1.869 178.492 176.600 0.038 0.000 1.047 251 K CA 1.881 58.190 56.287 0.036 0.000 0.942 251 K CB -0.263 32.263 32.500 0.043 0.000 0.739 251 K HN 0.817 nan 8.250 nan 0.000 0.457 252 T N -1.307 113.265 114.554 0.030 0.000 3.067 252 T HA -0.042 4.308 4.350 -0.001 0.000 0.261 252 T C 0.761 175.494 174.700 0.056 0.000 1.110 252 T CA 0.106 62.230 62.100 0.039 0.000 1.113 252 T CB -0.056 68.829 68.868 0.028 0.000 0.917 252 T HN -0.046 nan 8.240 nan 0.000 0.499 253 N N 0.987 119.709 118.700 0.037 0.000 2.437 253 N HA 0.117 4.856 4.740 -0.001 0.000 0.259 253 N C 0.794 176.308 175.510 0.007 0.000 0.983 253 N CA -0.775 52.288 53.050 0.023 0.000 0.937 253 N CB 1.164 39.626 38.487 -0.042 0.000 1.122 253 N HN 0.463 nan 8.380 nan 0.000 0.499 254 Y N 4.008 124.314 120.300 0.010 0.000 2.241 254 Y HA -0.116 4.433 4.550 -0.000 0.000 0.286 254 Y C 1.514 177.420 175.900 0.010 0.000 1.166 254 Y CA 1.036 59.142 58.100 0.011 0.000 1.203 254 Y CB -0.335 38.130 38.460 0.009 0.000 0.977 254 Y HN 0.482 nan 8.280 nan 0.000 0.529 255 I N -0.198 119.874 120.570 -0.830 0.000 2.163 255 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 255 I C 2.797 178.774 176.117 -0.234 0.000 1.081 255 I CA 1.348 62.298 61.300 -0.582 0.000 1.353 255 I CB -0.757 36.881 38.000 -0.602 0.000 1.054 255 I HN 0.498 nan 8.210 nan 0.000 0.407 256 c N 1.308 119.800 118.600 -0.180 0.000 2.429 256 c HA -0.154 4.415 4.570 -0.001 0.000 0.277 256 c C 3.093 177.157 174.090 -0.043 0.000 1.262 256 c CA 1.075 57.352 56.329 -0.087 0.000 1.733 256 c CB -1.037 41.438 42.510 -0.058 0.000 2.010 256 c HN 0.421 nan 8.230 nan 0.000 0.483 257 R N 0.235 120.720 120.500 -0.024 0.000 2.083 257 R HA -0.147 4.192 4.340 -0.001 0.000 0.237 257 R C 2.497 178.806 176.300 0.015 0.000 1.137 257 R CA 2.145 58.255 56.100 0.016 0.000 0.951 257 R CB -0.645 29.683 30.300 0.047 0.000 0.851 257 R HN 0.573 nan 8.270 nan 0.000 0.434 258 S N -0.188 115.520 115.700 0.013 0.000 2.356 258 S HA -0.088 4.381 4.470 -0.001 0.000 0.223 258 S C 1.971 176.576 174.600 0.009 0.000 1.032 258 S CA 0.887 59.102 58.200 0.025 0.000 1.005 258 S CB -0.109 63.115 63.200 0.040 0.000 0.867 258 S HN 0.322 nan 8.310 nan 0.000 0.449 259 R N 0.734 121.225 120.500 -0.015 0.000 2.081 259 R HA 0.034 4.374 4.340 -0.001 0.000 0.235 259 R C 2.258 178.553 176.300 -0.009 0.000 1.131 259 R CA 0.933 57.026 56.100 -0.012 0.000 0.960 259 R CB -1.610 28.665 30.300 -0.041 0.000 0.856 259 R HN 0.457 nan 8.270 nan 0.000 0.436 260 L N 0.858 122.053 121.223 -0.046 0.000 2.046 260 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 260 L C 2.187 178.906 176.870 -0.252 0.000 1.077 260 L CA 1.992 56.743 54.840 -0.149 0.000 0.747 260 L CB -0.795 41.188 42.059 -0.127 0.000 0.896 260 L HN 0.160 nan 8.230 nan 0.000 0.432 261 A N -0.825 121.943 122.820 -0.087 0.000 1.902 261 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 261 A C 1.984 179.588 177.584 0.033 0.000 1.181 261 A CA 1.913 53.950 52.037 -0.001 0.000 0.623 261 A CB -0.832 18.197 19.000 0.049 0.000 0.818 261 A HN 0.528 nan 8.150 nan 0.000 0.443 262 D N -1.193 119.235 120.400 0.046 0.000 2.144 262 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 262 D C 1.558 177.944 176.300 0.143 0.000 0.984 262 D CA 1.119 55.171 54.000 0.086 0.000 0.834 262 D CB -0.401 40.448 40.800 0.082 0.000 0.955 262 D HN 0.467 nan 8.370 nan 0.000 0.465 263 F N 0.631 120.563 119.950 -0.030 0.000 2.113 263 F HA -0.085 4.442 4.527 0.000 0.000 0.297 263 F C 2.037 177.950 175.800 0.188 0.000 1.103 263 F CA 1.197 59.215 58.000 0.030 0.000 1.248 263 F CB -0.753 38.200 39.000 -0.079 0.000 0.999 263 F HN -0.088 nan 8.300 nan 0.000 0.475 264 F N -0.053 119.759 119.950 -0.230 0.000 2.171 264 F HA -0.243 4.284 4.527 -0.001 0.000 0.300 264 F C 2.397 178.060 175.800 -0.227 0.000 1.090 264 F CA 1.219 58.910 58.000 -0.515 0.000 1.293 264 F CB -0.775 37.937 39.000 -0.480 0.000 1.013 264 F HN -0.056 nan 8.300 nan 0.000 0.486 265 T N -0.390 114.221 114.554 0.095 0.000 2.701 265 T HA -0.141 4.208 4.350 -0.001 0.000 0.263 265 T C 1.586 176.329 174.700 0.071 0.000 1.040 265 T CA 1.185 63.327 62.100 0.070 0.000 1.147 265 T CB -0.298 68.611 68.868 0.067 0.000 0.865 265 T HN 0.192 nan 8.240 nan 0.000 0.426 266 N N 0.323 119.072 118.700 0.082 0.000 2.457 266 N HA 0.004 4.744 4.740 -0.001 0.000 0.180 266 N C 0.884 176.441 175.510 0.077 0.000 1.050 266 N CA 0.535 53.638 53.050 0.089 0.000 0.906 266 N CB -0.064 38.493 38.487 0.117 0.000 0.968 266 N HN 0.368 nan 8.380 nan 0.000 0.445 267 c N 1.713 120.335 118.600 0.036 0.000 2.881 267 c HA 0.164 4.734 4.570 -0.001 0.000 0.290 267 c C 0.932 175.000 174.090 -0.037 0.000 1.362 267 c CA -0.725 55.569 56.329 -0.058 0.000 1.757 267 c CB -1.216 41.130 42.510 -0.273 0.000 2.265 267 c HN 0.388 nan 8.230 nan 0.000 0.600 268 Q N 1.523 121.391 119.800 0.115 0.000 2.354 268 Q HA 0.408 4.747 4.340 -0.001 0.000 0.244 268 Q C -2.699 173.324 176.000 0.038 0.000 0.969 268 Q CA -1.220 54.673 55.803 0.150 0.000 0.885 268 Q CB 0.227 29.032 28.738 0.112 0.000 1.241 268 Q HN 0.133 nan 8.270 nan 0.000 0.461 269 P HA -0.073 nan 4.420 nan 0.000 0.270 269 P C 0.035 177.342 177.300 0.011 0.000 1.223 269 P CA -0.194 62.905 63.100 -0.001 0.000 0.785 269 P CB 0.544 32.240 31.700 -0.006 0.000 0.923 270 E N 0.407 120.612 120.200 0.009 0.000 2.427 270 E HA -0.034 4.316 4.350 -0.001 0.000 0.196 270 E C 0.040 176.642 176.600 0.004 0.000 1.028 270 E CA 0.789 57.194 56.400 0.008 0.000 0.864 270 E CB 0.304 30.007 29.700 0.006 0.000 0.813 270 E HN 0.325 nan 8.360 nan 0.000 0.514 271 S N -1.768 113.933 115.700 0.002 0.000 2.615 271 S HA 0.333 4.803 4.470 -0.001 0.000 0.268 271 S C 0.086 174.685 174.600 -0.002 0.000 1.146 271 S CA -0.675 57.525 58.200 -0.000 0.000 0.818 271 S CB 0.790 63.989 63.200 -0.002 0.000 1.111 271 S HN 0.098 nan 8.310 nan 0.000 0.465 272 R N 0.704 121.203 120.500 -0.003 0.000 2.189 272 R HA 0.010 4.350 4.340 -0.001 0.000 0.218 272 R C 1.922 178.219 176.300 -0.005 0.000 1.074 272 R CA 1.561 57.658 56.100 -0.003 0.000 0.991 272 R CB -0.222 30.075 30.300 -0.004 0.000 0.883 272 R HN 0.669 nan 8.270 nan 0.000 0.457 273 S N -0.570 115.127 115.700 -0.005 0.000 2.468 273 S HA 0.090 4.560 4.470 -0.001 0.000 0.226 273 S C 0.852 175.448 174.600 -0.007 0.000 1.051 273 S CA -0.331 57.866 58.200 -0.006 0.000 0.943 273 S CB 0.342 63.539 63.200 -0.005 0.000 0.810 273 S HN -0.072 nan 8.310 nan 0.000 0.509 274 V N 3.947 123.857 119.914 -0.006 0.000 2.348 274 V HA 0.350 4.470 4.120 -0.001 0.000 0.270 274 V C 1.295 177.383 176.094 -0.011 0.000 1.037 274 V CA 0.034 62.329 62.300 -0.007 0.000 0.872 274 V CB 0.902 32.723 31.823 -0.004 0.000 1.002 274 V HN 0.606 nan 8.190 nan 0.000 0.464 275 S N 2.803 118.491 115.700 -0.019 0.000 2.453 275 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 275 S C 0.759 175.335 174.600 -0.041 0.000 1.005 275 S CA 0.415 58.593 58.200 -0.035 0.000 0.949 275 S CB -0.306 62.867 63.200 -0.045 0.000 0.774 275 S HN 0.786 nan 8.310 nan 0.000 0.510 276 N N 0.514 119.205 118.700 -0.015 0.000 2.483 276 N HA 0.332 5.072 4.740 -0.001 0.000 0.269 276 N C 0.027 175.558 175.510 0.034 0.000 1.209 276 N CA -0.358 52.700 53.050 0.013 0.000 0.969 276 N CB 0.958 39.472 38.487 0.046 0.000 1.173 276 N HN 0.532 nan 8.380 nan 0.000 0.475 277 c N 1.041 119.692 118.600 0.084 0.000 2.325 277 c HA 0.534 5.103 4.570 -0.001 0.000 0.370 277 c C 0.648 174.778 174.090 0.066 0.000 1.217 277 c CA -1.279 55.096 56.329 0.077 0.000 2.254 277 c CB -0.593 41.981 42.510 0.106 0.000 2.282 277 c HN 0.562 nan 8.230 nan 0.000 0.564 278 L N 1.787 123.013 121.223 0.006 0.000 2.485 278 L HA 0.101 4.440 4.340 -0.001 0.000 0.275 278 L C 1.683 178.428 176.870 -0.208 0.000 1.207 278 L CA 0.112 54.911 54.840 -0.069 0.000 0.855 278 L CB 0.216 42.243 42.059 -0.053 0.000 1.114 278 L HN 0.850 nan 8.230 nan 0.000 0.485 279 K N 1.795 121.957 120.400 -0.398 0.000 2.160 279 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 279 K C 1.699 177.945 176.600 -0.591 0.000 1.047 279 K CA 1.964 57.695 56.287 -0.927 0.000 0.930 279 K CB -0.085 32.045 32.500 -0.616 0.000 0.720 279 K HN 0.731 nan 8.250 nan 0.000 0.450 280 E N 0.674 120.724 120.200 -0.249 0.000 2.333 280 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 280 E C 0.943 177.529 176.600 -0.025 0.000 1.007 280 E CA 0.981 57.321 56.400 -0.100 0.000 0.845 280 E CB -0.089 29.576 29.700 -0.058 0.000 0.766 280 E HN 0.245 nan 8.360 nan 0.000 0.507 281 N N -0.177 118.515 118.700 -0.013 0.000 2.280 281 N HA 0.034 4.774 4.740 -0.001 0.000 0.192 281 N C 0.923 176.583 175.510 0.249 0.000 1.109 281 N CA 0.130 53.238 53.050 0.097 0.000 0.855 281 N CB -0.064 38.475 38.487 0.086 0.000 0.974 281 N HN 0.406 nan 8.380 nan 0.000 0.482 282 Y N 1.585 121.966 120.300 0.135 0.000 2.081 282 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 282 Y C 2.556 178.619 175.900 0.271 0.000 1.163 282 Y CA 0.963 59.186 58.100 0.205 0.000 1.135 282 Y CB -0.028 38.589 38.460 0.263 0.000 0.970 282 Y HN 0.106 nan 8.280 nan 0.000 0.498 283 A N 0.321 123.395 122.820 0.423 0.000 1.908 283 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 283 A C 1.744 179.377 177.584 0.081 0.000 1.181 283 A CA 2.163 54.240 52.037 0.068 0.000 0.627 283 A CB -0.668 18.187 19.000 -0.241 0.000 0.818 283 A HN 0.406 nan 8.150 nan 0.000 0.445 284 D N -0.880 119.582 120.400 0.103 0.000 2.178 284 D HA -0.113 4.527 4.640 -0.001 0.000 0.202 284 D C 2.007 178.391 176.300 0.140 0.000 0.974 284 D CA 1.286 55.343 54.000 0.095 0.000 0.841 284 D CB -0.607 40.240 40.800 0.079 0.000 0.953 284 D HN 0.511 nan 8.370 nan 0.000 0.478 285 c N 0.473 119.177 118.600 0.173 0.000 2.453 285 c HA -0.060 4.510 4.570 -0.001 0.000 0.277 285 c C 2.632 176.865 174.090 0.238 0.000 1.262 285 c CA 0.301 56.745 56.329 0.191 0.000 1.718 285 c CB -1.152 41.447 42.510 0.149 0.000 2.031 285 c HN 0.230 nan 8.230 nan 0.000 0.480 286 L N 0.913 122.264 121.223 0.213 0.000 2.046 286 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 286 L C 2.251 179.253 176.870 0.219 0.000 1.077 286 L CA 1.973 56.952 54.840 0.231 0.000 0.747 286 L CB -1.103 41.092 42.059 0.227 0.000 0.896 286 L HN 0.441 nan 8.230 nan 0.000 0.432 287 L N -0.230 121.082 121.223 0.149 0.000 2.083 287 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 287 L C 2.450 179.391 176.870 0.118 0.000 1.083 287 L CA 2.062 56.962 54.840 0.100 0.000 0.752 287 L CB -1.070 41.022 42.059 0.055 0.000 0.899 287 L HN 0.275 nan 8.230 nan 0.000 0.433 288 A N -1.512 121.414 122.820 0.176 0.000 1.930 288 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 288 A C 2.279 180.002 177.584 0.232 0.000 1.175 288 A CA 1.612 53.774 52.037 0.207 0.000 0.627 288 A CB -1.121 18.040 19.000 0.268 0.000 0.815 288 A HN 0.619 nan 8.150 nan 0.000 0.443 289 Y N 1.300 121.689 120.300 0.148 0.000 2.181 289 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 289 Y C 2.608 178.444 175.900 -0.107 0.000 1.146 289 Y CA 1.658 59.708 58.100 -0.084 0.000 1.164 289 Y CB -0.472 37.993 38.460 0.008 0.000 0.982 289 Y HN 0.283 nan 8.280 nan 0.000 0.515 290 S N -0.170 115.498 115.700 -0.053 0.000 2.447 290 S HA -0.100 4.370 4.470 -0.001 0.000 0.233 290 S C 2.096 176.611 174.600 -0.142 0.000 1.006 290 S CA 0.893 59.008 58.200 -0.142 0.000 0.957 290 S CB -0.849 62.344 63.200 -0.010 0.000 0.773 290 S HN 0.698 nan 8.310 nan 0.000 0.507 291 G N 1.171 109.922 108.800 -0.083 0.000 2.559 291 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.216 291 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.216 291 G C 1.123 175.958 174.900 -0.107 0.000 1.126 291 G CA 0.251 45.312 45.100 -0.066 0.000 0.778 291 G HN 0.461 nan 8.290 nan 0.000 0.543 292 L N 0.163 121.273 121.223 -0.188 0.000 2.313 292 L HA 0.242 4.581 4.340 -0.001 0.000 0.214 292 L C 1.021 177.790 176.870 -0.168 0.000 1.119 292 L CA -0.135 54.592 54.840 -0.188 0.000 0.809 292 L CB -0.192 41.700 42.059 -0.278 0.000 0.933 292 L HN 0.116 nan 8.230 nan 0.000 0.449 293 I N 0.719 121.177 120.570 -0.187 0.000 2.683 293 I HA 0.020 4.189 4.170 -0.001 0.000 0.286 293 I C 1.334 177.390 176.117 -0.101 0.000 1.175 293 I CA 0.975 62.189 61.300 -0.144 0.000 1.429 293 I CB 0.392 38.311 38.000 -0.136 0.000 1.371 293 I HN 0.325 nan 8.210 nan 0.000 0.569 294 G N 3.602 112.351 108.800 -0.085 0.000 2.201 294 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.212 294 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.212 294 G C 0.226 175.085 174.900 -0.068 0.000 0.994 294 G CA 0.080 45.138 45.100 -0.070 0.000 0.644 294 G HN 0.803 nan 8.290 nan 0.000 0.508 295 T N -1.792 112.720 114.554 -0.070 0.000 2.927 295 T HA 0.839 5.189 4.350 -0.001 0.000 0.286 295 T C 0.976 175.653 174.700 -0.039 0.000 1.040 295 T CA 0.053 62.117 62.100 -0.059 0.000 1.010 295 T CB 1.939 70.769 68.868 -0.062 0.000 1.177 295 T HN 1.624 nan 8.240 nan 0.000 0.546 299 P HA 0.331 nan 4.420 nan 0.000 0.270 299 P C 0.273 177.574 177.300 0.001 0.000 1.227 299 P CA 0.146 63.221 63.100 -0.041 0.000 0.788 299 P CB 0.403 32.071 31.700 -0.054 0.000 0.926 310 A N 3.187 126.113 122.820 0.177 0.000 2.252 310 A HA 0.976 5.296 4.320 -0.001 0.000 0.305 310 A C -2.649 174.865 177.584 -0.116 0.000 1.097 310 A CA -1.592 50.437 52.037 -0.014 0.000 0.849 310 A CB 0.533 19.527 19.000 -0.011 0.000 1.142 310 A HN 0.620 nan 8.150 nan 0.000 0.499 311 P HA 0.005 nan 4.420 nan 0.000 0.274 311 P C -0.422 176.912 177.300 0.057 0.000 1.260 311 P CA -0.245 62.767 63.100 -0.147 0.000 0.793 311 P CB 0.367 31.928 31.700 -0.232 0.000 1.048 312 W N 2.878 124.129 121.300 -0.081 0.000 2.081 312 W HA 0.382 5.041 4.660 -0.002 0.000 0.433 312 W C -1.049 175.452 176.519 -0.031 0.000 0.876 312 W CA -0.315 57.003 57.345 -0.045 0.000 1.631 312 W CB -0.142 29.296 29.460 -0.037 0.000 1.757 312 W HN 0.404 nan 8.180 nan 0.000 0.298 313 c N 2.986 121.404 118.600 -0.303 0.000 3.306 313 c HA 0.715 5.285 4.570 -0.001 0.000 0.335 313 c C -0.905 173.034 174.090 -0.251 0.000 1.382 313 c CA -0.838 55.312 56.329 -0.298 0.000 1.254 313 c CB 1.661 44.103 42.510 -0.113 0.000 1.555 313 c HN 0.657 nan 8.230 nan 0.000 0.463 314 D N -1.293 118.988 120.400 -0.197 0.000 2.652 314 D HA 0.501 5.140 4.640 -0.001 0.000 0.285 314 D C -0.468 175.792 176.300 -0.067 0.000 1.173 314 D CA -0.552 53.373 54.000 -0.124 0.000 0.981 314 D CB 0.842 41.544 40.800 -0.163 0.000 1.440 314 D HN 0.614 nan 8.370 nan 0.000 0.485 315 c N 0.395 118.975 118.600 -0.034 0.000 2.589 315 c HA 0.462 5.032 4.570 -0.001 0.000 0.307 315 c C 0.328 174.402 174.090 -0.026 0.000 1.328 315 c CA -0.267 56.053 56.329 -0.015 0.000 1.742 315 c CB -1.775 40.747 42.510 0.020 0.000 2.037 315 c HN 0.446 nan 8.230 nan 0.000 0.592 316 S N 1.725 117.398 115.700 -0.045 0.000 2.572 316 S HA 0.113 4.583 4.470 -0.001 0.000 0.279 316 S C 0.556 175.134 174.600 -0.036 0.000 1.341 316 S CA 0.165 58.341 58.200 -0.039 0.000 1.043 316 S CB -0.017 63.153 63.200 -0.050 0.000 0.887 316 S HN 0.797 nan 8.310 nan 0.000 0.516 317 N N 0.578 119.262 118.700 -0.027 0.000 2.754 317 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 317 N C 0.288 175.783 175.510 -0.024 0.000 1.093 317 N CA 0.754 53.789 53.050 -0.024 0.000 0.699 317 N CB -1.456 37.014 38.487 -0.028 0.000 1.016 317 N HN 0.400 nan 8.380 nan 0.000 0.552 318 S N -0.929 114.759 115.700 -0.020 0.000 2.528 318 S HA 0.296 4.765 4.470 -0.001 0.000 0.219 318 S C 1.790 176.382 174.600 -0.013 0.000 0.985 318 S CA 0.294 58.483 58.200 -0.018 0.000 0.914 318 S CB 0.147 63.341 63.200 -0.010 0.000 0.776 318 S HN 0.944 nan 8.310 nan 0.000 0.526 319 G N 2.800 111.593 108.800 -0.011 0.000 2.611 319 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.301 319 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.301 319 G C 0.503 175.400 174.900 -0.005 0.000 1.233 319 G CA 0.626 45.721 45.100 -0.008 0.000 0.993 319 G HN 0.505 nan 8.290 nan 0.000 0.553 320 N N 1.357 120.054 118.700 -0.005 0.000 2.520 320 N HA 0.014 4.754 4.740 -0.001 0.000 0.185 320 N C 0.528 176.037 175.510 -0.001 0.000 1.068 320 N CA 0.794 53.843 53.050 -0.002 0.000 0.911 320 N CB 0.035 38.520 38.487 -0.003 0.000 0.961 320 N HN 0.426 nan 8.380 nan 0.000 0.446 321 D N 0.508 120.906 120.400 -0.003 0.000 2.358 321 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 321 D C 1.546 177.849 176.300 0.006 0.000 1.123 321 D CA -0.134 53.865 54.000 -0.001 0.000 0.833 321 D CB 0.355 41.151 40.800 -0.008 0.000 0.946 321 D HN 0.167 nan 8.370 nan 0.000 0.505 322 L N 1.417 122.644 121.223 0.007 0.000 2.012 322 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 322 L C 2.099 178.985 176.870 0.027 0.000 1.073 322 L CA 1.936 56.785 54.840 0.014 0.000 0.748 322 L CB -0.372 41.693 42.059 0.010 0.000 0.891 322 L HN -0.030 nan 8.230 nan 0.000 0.431 323 E N -0.931 119.283 120.200 0.023 0.000 2.085 323 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 323 E C 1.692 178.318 176.600 0.043 0.000 0.994 323 E CA 1.553 57.971 56.400 0.030 0.000 0.801 323 E CB -0.034 29.678 29.700 0.020 0.000 0.743 323 E HN 0.564 nan 8.360 nan 0.000 0.453 324 D N -0.076 120.347 120.400 0.038 0.000 2.144 324 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 324 D C 1.944 178.301 176.300 0.096 0.000 0.978 324 D CA 0.875 54.905 54.000 0.051 0.000 0.833 324 D CB -0.649 40.167 40.800 0.028 0.000 0.961 324 D HN 0.248 nan 8.370 nan 0.000 0.470 325 c N 0.317 118.963 118.600 0.077 0.000 2.429 325 c HA -0.044 4.526 4.570 -0.001 0.000 0.277 325 c C 2.718 176.920 174.090 0.186 0.000 1.262 325 c CA 0.371 56.765 56.329 0.108 0.000 1.733 325 c CB -1.204 41.333 42.510 0.046 0.000 2.010 325 c HN 0.288 nan 8.230 nan 0.000 0.483 326 L N 0.356 121.656 121.223 0.128 0.000 2.141 326 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 326 L C 2.760 179.723 176.870 0.154 0.000 1.094 326 L CA 1.478 56.395 54.840 0.128 0.000 0.763 326 L CB -0.615 41.491 42.059 0.078 0.000 0.908 326 L HN 0.382 nan 8.230 nan 0.000 0.437 327 K N -0.484 120.002 120.400 0.143 0.000 2.057 327 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 327 K C 2.063 178.778 176.600 0.192 0.000 1.050 327 K CA 1.446 57.809 56.287 0.126 0.000 0.935 327 K CB -0.206 32.336 32.500 0.070 0.000 0.715 327 K HN 0.104 nan 8.250 nan 0.000 0.439 328 F N 1.621 121.639 119.950 0.114 0.000 2.075 328 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 328 F C 2.014 178.069 175.800 0.424 0.000 1.113 328 F CA 1.056 59.191 58.000 0.227 0.000 1.218 328 F CB -0.304 38.825 39.000 0.215 0.000 0.984 328 F HN -0.109 nan 8.300 nan 0.000 0.472 329 L N 1.144 122.642 121.223 0.458 0.000 2.046 329 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 329 L C 1.816 178.858 176.870 0.287 0.000 1.077 329 L CA 2.112 57.155 54.840 0.339 0.000 0.747 329 L CB -1.292 40.920 42.059 0.254 0.000 0.896 329 L HN 0.229 nan 8.230 nan 0.000 0.432 330 N N -1.771 117.061 118.700 0.221 0.000 2.381 330 N HA -0.195 4.544 4.740 -0.001 0.000 0.182 330 N C 1.589 177.184 175.510 0.142 0.000 1.025 330 N CA 0.766 53.908 53.050 0.154 0.000 0.888 330 N CB -0.189 38.359 38.487 0.102 0.000 0.965 330 N HN 0.295 nan 8.380 nan 0.000 0.438 331 F N 0.179 120.149 119.950 0.033 0.000 2.365 331 F HA -0.024 4.502 4.527 -0.001 0.000 0.300 331 F C 1.119 176.894 175.800 -0.042 0.000 1.090 331 F CA 1.104 59.049 58.000 -0.091 0.000 1.408 331 F CB 0.070 38.922 39.000 -0.247 0.000 1.060 331 F HN -0.048 nan 8.300 nan 0.000 0.534 332 F N 0.049 120.093 119.950 0.157 0.000 2.274 332 F HA 0.080 4.608 4.527 0.001 0.000 0.288 332 F C 2.193 178.015 175.800 0.037 0.000 1.069 332 F CA 0.930 59.034 58.000 0.174 0.000 1.343 332 F CB -0.483 38.628 39.000 0.185 0.000 1.089 332 F HN -0.318 nan 8.300 nan 0.000 0.517 333 K N -0.598 119.941 120.400 0.232 0.000 2.186 333 K HA -0.023 4.297 4.320 -0.001 0.000 0.202 333 K C -0.228 176.387 176.600 0.025 0.000 1.052 333 K CA 1.040 57.394 56.287 0.112 0.000 0.965 333 K CB 0.032 32.597 32.500 0.109 0.000 0.746 333 K HN 0.102 nan 8.250 nan 0.000 0.457 334 D N 1.039 121.436 120.400 -0.006 0.000 2.943 334 D HA 0.064 4.703 4.640 -0.001 0.000 0.347 334 D C -1.135 175.085 176.300 -0.133 0.000 1.305 334 D CA -0.019 53.950 54.000 -0.052 0.000 0.870 334 D CB -0.016 40.770 40.800 -0.023 0.000 1.081 334 D HN 0.096 nan 8.370 nan 0.000 0.492 335 N N -0.015 118.567 118.700 -0.197 0.000 2.558 335 N HA 0.088 4.827 4.740 -0.001 0.000 0.242 335 N C 1.098 176.459 175.510 -0.247 0.000 0.979 335 N CA -0.173 52.681 53.050 -0.326 0.000 0.931 335 N CB 1.018 39.194 38.487 -0.518 0.000 1.122 335 N HN -0.238 nan 8.380 nan 0.000 0.508 336 T N 1.280 115.718 114.554 -0.194 0.000 2.746 336 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 336 T C 2.035 176.632 174.700 -0.173 0.000 1.039 336 T CA 0.882 62.892 62.100 -0.149 0.000 1.142 336 T CB -0.279 68.532 68.868 -0.095 0.000 0.866 336 T HN 0.738 nan 8.240 nan 0.000 0.444 337 c N 1.232 119.729 118.600 -0.173 0.000 2.413 337 c HA -0.031 4.538 4.570 -0.001 0.000 0.276 337 c C 2.563 176.507 174.090 -0.245 0.000 1.236 337 c CA 0.729 56.973 56.329 -0.142 0.000 1.735 337 c CB -1.408 41.045 42.510 -0.096 0.000 2.031 337 c HN 0.503 nan 8.230 nan 0.000 0.474 338 L N 1.516 122.581 121.223 -0.263 0.000 2.046 338 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 338 L C 2.552 179.246 176.870 -0.293 0.000 1.077 338 L CA 2.020 56.695 54.840 -0.275 0.000 0.747 338 L CB -0.907 40.959 42.059 -0.323 0.000 0.896 338 L HN 0.345 nan 8.230 nan 0.000 0.432 339 K N -0.562 119.680 120.400 -0.263 0.000 2.057 339 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 339 K C 1.873 178.311 176.600 -0.270 0.000 1.049 339 K CA 1.483 57.636 56.287 -0.224 0.000 0.931 339 K CB -0.325 32.073 32.500 -0.170 0.000 0.714 339 K HN 0.377 nan 8.250 nan 0.000 0.440 340 N N 0.863 119.342 118.700 -0.368 0.000 2.188 340 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 340 N C 1.706 176.754 175.510 -0.769 0.000 1.018 340 N CA 1.211 53.930 53.050 -0.552 0.000 0.858 340 N CB -0.212 37.867 38.487 -0.681 0.000 0.989 340 N HN 0.185 nan 8.380 nan 0.000 0.426 341 A N 1.152 123.549 122.820 -0.705 0.000 1.898 341 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 341 A C 2.302 179.778 177.584 -0.181 0.000 1.181 341 A CA 0.739 52.526 52.037 -0.416 0.000 0.620 341 A CB -0.544 18.372 19.000 -0.141 0.000 0.819 341 A HN 0.181 nan 8.150 nan 0.000 0.442 342 I N -0.602 119.864 120.570 -0.173 0.000 2.252 342 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 342 I C 2.797 178.853 176.117 -0.102 0.000 1.102 342 I CA 1.792 63.042 61.300 -0.083 0.000 1.385 342 I CB -0.302 37.642 38.000 -0.094 0.000 1.064 342 I HN 0.553 nan 8.210 nan 0.000 0.414 343 Q N 1.167 120.863 119.800 -0.172 0.000 2.079 343 Q HA -0.202 4.137 4.340 -0.001 0.000 0.200 343 Q C 2.268 178.145 176.000 -0.204 0.000 0.974 343 Q CA 1.874 57.582 55.803 -0.158 0.000 0.840 343 Q CB -0.062 28.576 28.738 -0.166 0.000 0.898 343 Q HN 0.516 nan 8.270 nan 0.000 0.430 344 A N -0.421 122.192 122.820 -0.344 0.000 1.897 344 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 344 A C 1.173 178.342 177.584 -0.692 0.000 1.181 344 A CA 1.148 52.821 52.037 -0.606 0.000 0.620 344 A CB -0.280 18.188 19.000 -0.888 0.000 0.821 344 A HN 0.525 nan 8.150 nan 0.000 0.443 345 F N -1.340 118.618 119.950 0.013 0.000 2.798 345 F HA 0.330 4.857 4.527 -0.001 0.000 0.328 345 F C 1.454 177.267 175.800 0.022 0.000 1.098 345 F CA -0.317 57.700 58.000 0.028 0.000 1.172 345 F CB 0.256 39.284 39.000 0.047 0.000 1.072 345 F HN 0.263 nan 8.300 nan 0.000 0.555 346 G N 0.000 108.878 108.800 0.131 0.000 5.446 346 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 346 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 346 G CA 0.000 45.159 45.100 0.098 0.000 0.502 346 G HN 0.000 nan 8.290 nan 0.000 0.925