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 1qc7_1_A DATA FIRST_RESID 235 DATA SEQUENCE MFVFEDILKL DDRSIQLVLR EVDTRDLALA LKGASDELKE KIFKNMSKRA DATA SEQUENCE AALLKDELEY MGPVRLKDVE EAQQKIINII RRLEEAGEIV IARGGGEELI DATA SEQUENCE M 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 235 M HA 0.000 nan 4.480 nan 0.000 0.227 235 M C 0.000 176.370 176.300 0.117 0.000 1.140 235 M CA 0.000 55.354 55.300 0.090 0.000 0.988 235 M CB 0.000 32.629 32.600 0.048 0.000 1.302 236 F N 3.723 123.681 119.950 0.013 0.000 2.456 236 F HA 0.548 5.077 4.527 0.004 0.000 0.358 236 F C 0.230 176.050 175.800 0.033 0.000 1.095 236 F CA -0.197 57.812 58.000 0.014 0.000 1.216 236 F CB 0.878 39.883 39.000 0.007 0.000 1.125 236 F HN 0.164 nan 8.300 nan 0.000 0.549 237 V N 3.973 123.782 119.914 -0.176 0.000 3.103 237 V HA 0.384 4.506 4.120 0.005 0.000 0.318 237 V C 0.625 176.682 176.094 -0.062 0.000 1.114 237 V CA -0.767 61.529 62.300 -0.007 0.000 1.020 237 V CB 1.407 33.210 31.823 -0.033 0.000 1.085 237 V HN 0.891 nan 8.190 nan 0.000 0.446 238 F N 0.251 120.196 119.950 -0.009 0.000 2.202 238 F HA -0.086 4.444 4.527 0.004 0.000 0.301 238 F C 2.377 178.137 175.800 -0.067 0.000 1.082 238 F CA 2.048 60.065 58.000 0.029 0.000 1.313 238 F CB 0.285 39.310 39.000 0.041 0.000 1.024 238 F HN 0.687 nan 8.300 nan 0.000 0.495 239 E N -0.006 120.163 120.200 -0.052 0.000 2.338 239 E HA -0.167 4.186 4.350 0.005 0.000 0.197 239 E C 1.516 177.957 176.600 -0.264 0.000 1.007 239 E CA 0.754 57.079 56.400 -0.126 0.000 0.849 239 E CB -0.451 29.212 29.700 -0.061 0.000 0.774 239 E HN 0.497 nan 8.360 nan 0.000 0.506 240 D N 0.450 120.551 120.400 -0.499 0.000 2.350 240 D HA -0.067 4.575 4.640 0.005 0.000 0.216 240 D C 1.776 177.843 176.300 -0.388 0.000 0.968 240 D CA 0.245 53.855 54.000 -0.651 0.000 0.894 240 D CB -0.062 39.879 40.800 -1.431 0.000 0.909 240 D HN 0.274 nan 8.370 nan 0.000 0.520 241 I N 0.434 120.844 120.570 -0.266 0.000 2.567 241 I HA -0.208 3.965 4.170 0.005 0.000 0.257 241 I C 2.108 178.171 176.117 -0.089 0.000 1.184 241 I CA 0.458 61.711 61.300 -0.078 0.000 1.451 241 I CB 0.020 37.851 38.000 -0.282 0.000 1.089 241 I HN -0.005 nan 8.210 nan 0.000 0.441 242 L N 0.364 121.514 121.223 -0.121 0.000 2.456 242 L HA -0.148 4.195 4.340 0.005 0.000 0.224 242 L C 1.567 178.408 176.870 -0.050 0.000 1.148 242 L CA 1.147 55.941 54.840 -0.076 0.000 0.825 242 L CB -0.257 41.759 42.059 -0.073 0.000 0.937 242 L HN 0.191 nan 8.230 nan 0.000 0.450 243 K N -0.141 120.231 120.400 -0.047 0.000 2.440 243 K HA 0.302 4.625 4.320 0.005 0.000 0.206 243 K C -0.210 176.397 176.600 0.012 0.000 1.025 243 K CA -0.093 56.182 56.287 -0.020 0.000 1.135 243 K CB 0.486 32.967 32.500 -0.032 0.000 0.856 243 K HN 0.200 nan 8.250 nan 0.000 0.502 244 L N 1.666 122.899 121.223 0.017 0.000 2.334 244 L HA 0.265 4.608 4.340 0.005 0.000 0.272 244 L C 0.070 176.943 176.870 0.005 0.000 1.020 244 L CA -1.222 53.633 54.840 0.024 0.000 0.812 244 L CB 1.029 43.110 42.059 0.036 0.000 1.264 244 L HN 0.160 nan 8.230 nan 0.000 0.439 245 D N -0.629 119.774 120.400 0.003 0.000 2.344 245 D HA -0.006 4.637 4.640 0.005 0.000 0.244 245 D C 0.387 176.685 176.300 -0.004 0.000 1.134 245 D CA -0.399 53.601 54.000 -0.001 0.000 0.930 245 D CB 0.786 41.586 40.800 0.000 0.000 1.175 245 D HN 0.389 nan 8.370 nan 0.000 0.437 246 D N 0.333 120.731 120.400 -0.003 0.000 2.149 246 D HA -0.236 4.407 4.640 0.005 0.000 0.194 246 D C 1.816 178.113 176.300 -0.005 0.000 1.001 246 D CA 1.485 55.483 54.000 -0.003 0.000 0.849 246 D CB -0.138 40.663 40.800 0.002 0.000 0.939 246 D HN 0.487 nan 8.370 nan 0.000 0.449 247 R N 0.794 121.292 120.500 -0.004 0.000 2.096 247 R HA -0.052 4.291 4.340 0.005 0.000 0.235 247 R C 2.138 178.431 176.300 -0.011 0.000 1.127 247 R CA 1.410 57.506 56.100 -0.006 0.000 0.968 247 R CB -0.279 30.018 30.300 -0.005 0.000 0.861 247 R HN -0.033 nan 8.270 nan 0.000 0.440 248 S N 0.096 115.789 115.700 -0.012 0.000 2.355 248 S HA -0.050 4.423 4.470 0.005 0.000 0.222 248 S C 1.853 176.439 174.600 -0.024 0.000 1.031 248 S CA 1.387 59.576 58.200 -0.018 0.000 0.993 248 S CB -0.227 62.964 63.200 -0.016 0.000 0.859 248 S HN 0.291 nan 8.310 nan 0.000 0.453 249 I N 1.680 122.237 120.570 -0.022 0.000 2.264 249 I HA -0.267 3.905 4.170 0.005 0.000 0.248 249 I C 2.623 178.725 176.117 -0.025 0.000 1.111 249 I CA 1.265 62.547 61.300 -0.030 0.000 1.382 249 I CB -0.378 37.603 38.000 -0.032 0.000 1.060 249 I HN 0.347 nan 8.210 nan 0.000 0.418 250 Q N 0.304 120.093 119.800 -0.017 0.000 2.124 250 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 250 Q C 2.336 178.328 176.000 -0.014 0.000 0.977 250 Q CA 1.257 57.053 55.803 -0.013 0.000 0.850 250 Q CB -0.062 28.672 28.738 -0.007 0.000 0.901 250 Q HN 0.541 nan 8.270 nan 0.000 0.429 251 L N -0.310 120.903 121.223 -0.016 0.000 2.156 251 L HA -0.114 4.229 4.340 0.005 0.000 0.208 251 L C 2.179 179.036 176.870 -0.021 0.000 1.095 251 L CA 0.552 55.381 54.840 -0.018 0.000 0.770 251 L CB -0.234 41.813 42.059 -0.020 0.000 0.914 251 L HN 0.110 nan 8.230 nan 0.000 0.439 252 V N 0.080 119.979 119.914 -0.025 0.000 2.488 252 V HA -0.201 3.922 4.120 0.005 0.000 0.246 252 V C 2.318 178.403 176.094 -0.016 0.000 1.046 252 V CA 1.126 63.411 62.300 -0.026 0.000 1.053 252 V CB -0.157 31.644 31.823 -0.036 0.000 0.679 252 V HN 0.347 nan 8.190 nan 0.000 0.458 253 L N -0.471 120.742 121.223 -0.017 0.000 2.265 253 L HA -0.119 4.224 4.340 0.005 0.000 0.215 253 L C 2.600 179.464 176.870 -0.010 0.000 1.117 253 L CA 1.257 56.089 54.840 -0.014 0.000 0.782 253 L CB -0.511 41.536 42.059 -0.019 0.000 0.914 253 L HN 0.251 nan 8.230 nan 0.000 0.441 254 R N -0.213 120.281 120.500 -0.010 0.000 2.236 254 R HA -0.055 4.288 4.340 0.005 0.000 0.208 254 R C 1.314 177.610 176.300 -0.008 0.000 1.036 254 R CA 0.606 56.701 56.100 -0.008 0.000 1.001 254 R CB 0.107 30.402 30.300 -0.009 0.000 0.896 254 R HN 0.364 nan 8.270 nan 0.000 0.464 255 E N 0.236 120.431 120.200 -0.008 0.000 2.474 255 E HA 0.076 4.428 4.350 0.005 0.000 0.195 255 E C 0.257 176.855 176.600 -0.003 0.000 1.039 255 E CA 0.189 56.585 56.400 -0.007 0.000 0.881 255 E CB 0.691 30.385 29.700 -0.010 0.000 0.970 255 E HN 0.012 nan 8.360 nan 0.000 0.486 256 V N 2.545 122.459 119.914 -0.000 0.000 2.732 256 V HA 0.208 4.331 4.120 0.005 0.000 0.310 256 V C 0.196 176.290 176.094 -0.001 0.000 1.053 256 V CA -1.085 61.217 62.300 0.004 0.000 0.957 256 V CB 1.746 33.578 31.823 0.014 0.000 1.018 256 V HN 0.042 nan 8.190 nan 0.000 0.452 257 D N 0.744 121.143 120.400 -0.002 0.000 2.478 257 D HA 0.236 4.879 4.640 0.005 0.000 0.263 257 D C 0.938 177.234 176.300 -0.007 0.000 1.153 257 D CA -0.398 53.598 54.000 -0.006 0.000 1.038 257 D CB 0.931 41.726 40.800 -0.008 0.000 1.120 257 D HN 0.393 nan 8.370 nan 0.000 0.564 258 T N -0.532 114.015 114.554 -0.011 0.000 2.746 258 T HA -0.180 4.173 4.350 0.005 0.000 0.267 258 T C 1.697 176.393 174.700 -0.007 0.000 1.039 258 T CA 1.761 63.854 62.100 -0.011 0.000 1.142 258 T CB -0.194 68.662 68.868 -0.020 0.000 0.866 258 T HN 0.368 nan 8.240 nan 0.000 0.444 259 R N 1.713 122.208 120.500 -0.008 0.000 2.073 259 R HA -0.083 4.260 4.340 0.005 0.000 0.234 259 R C 1.791 178.091 176.300 -0.000 0.000 1.134 259 R CA 1.703 57.803 56.100 0.001 0.000 0.952 259 R CB -0.942 29.359 30.300 0.001 0.000 0.850 259 R HN 0.246 nan 8.270 nan 0.000 0.433 260 D N -0.071 120.326 120.400 -0.004 0.000 2.144 260 D HA -0.131 4.512 4.640 0.005 0.000 0.200 260 D C 1.750 178.046 176.300 -0.007 0.000 0.978 260 D CA 1.075 55.070 54.000 -0.009 0.000 0.833 260 D CB -0.288 40.510 40.800 -0.003 0.000 0.961 260 D HN 0.194 nan 8.370 nan 0.000 0.470 261 L N 0.567 121.791 121.223 0.002 0.000 2.093 261 L HA -0.004 4.339 4.340 0.005 0.000 0.208 261 L C 1.991 178.856 176.870 -0.008 0.000 1.085 261 L CA 1.505 56.348 54.840 0.006 0.000 0.755 261 L CB -0.639 41.414 42.059 -0.011 0.000 0.904 261 L HN -0.029 nan 8.230 nan 0.000 0.435 262 A N -0.709 122.109 122.820 -0.004 0.000 1.872 262 A HA -0.099 4.224 4.320 0.005 0.000 0.214 262 A C 2.265 179.850 177.584 0.002 0.000 1.187 262 A CA 1.581 53.624 52.037 0.010 0.000 0.614 262 A CB -0.808 18.213 19.000 0.035 0.000 0.826 262 A HN 0.445 nan 8.150 nan 0.000 0.442 263 L N -0.629 120.587 121.223 -0.012 0.000 2.042 263 L HA -0.253 4.090 4.340 0.005 0.000 0.210 263 L C 3.089 179.911 176.870 -0.080 0.000 1.076 263 L CA 1.212 56.033 54.840 -0.032 0.000 0.749 263 L CB -0.465 41.572 42.059 -0.036 0.000 0.893 263 L HN 0.472 nan 8.230 nan 0.000 0.432 264 A N -0.485 122.264 122.820 -0.119 0.000 1.930 264 A HA -0.155 4.168 4.320 0.005 0.000 0.217 264 A C 2.173 179.667 177.584 -0.150 0.000 1.175 264 A CA 1.087 52.967 52.037 -0.262 0.000 0.627 264 A CB -0.504 18.296 19.000 -0.333 0.000 0.815 264 A HN 0.317 nan 8.150 nan 0.000 0.443 265 L N -0.386 120.823 121.223 -0.023 0.000 2.191 265 L HA -0.129 4.214 4.340 0.005 0.000 0.212 265 L C 1.865 178.758 176.870 0.038 0.000 1.103 265 L CA 1.331 56.194 54.840 0.037 0.000 0.769 265 L CB -0.697 41.372 42.059 0.017 0.000 0.908 265 L HN 0.392 nan 8.230 nan 0.000 0.438 266 K N -0.146 120.261 120.400 0.012 0.000 2.442 266 K HA -0.033 4.290 4.320 0.005 0.000 0.198 266 K C 1.381 177.983 176.600 0.003 0.000 1.042 266 K CA 0.872 57.169 56.287 0.017 0.000 0.958 266 K CB -0.186 32.318 32.500 0.006 0.000 0.766 266 K HN 0.310 nan 8.250 nan 0.000 0.474 267 G N 0.302 109.090 108.800 -0.020 0.000 4.144 267 G HA2 0.450 4.413 3.960 0.005 0.000 0.297 267 G HA3 0.450 4.413 3.960 0.005 0.000 0.297 267 G C -0.303 174.612 174.900 0.026 0.000 1.090 267 G CA -0.086 45.001 45.100 -0.023 0.000 0.870 267 G HN 0.210 nan 8.290 nan 0.000 0.532 268 A N 0.447 123.312 122.820 0.076 0.000 2.354 268 A HA 0.823 5.146 4.320 0.005 0.000 0.321 268 A C 0.515 178.159 177.584 0.100 0.000 1.125 268 A CA -0.324 51.800 52.037 0.143 0.000 0.799 268 A CB 1.112 20.238 19.000 0.208 0.000 1.293 268 A HN 0.781 nan 8.150 nan 0.000 0.452 269 S N 0.622 116.377 115.700 0.091 0.000 2.585 269 S HA 0.143 4.616 4.470 0.005 0.000 0.273 269 S C 0.183 174.826 174.600 0.072 0.000 1.339 269 S CA -0.083 58.156 58.200 0.064 0.000 1.028 269 S CB 0.685 63.911 63.200 0.044 0.000 0.906 269 S HN 0.583 nan 8.310 nan 0.000 0.528 270 D N 0.919 121.358 120.400 0.064 0.000 2.190 270 D HA -0.146 4.497 4.640 0.005 0.000 0.200 270 D C 1.707 178.053 176.300 0.078 0.000 0.992 270 D CA 1.415 55.459 54.000 0.075 0.000 0.854 270 D CB -0.162 40.670 40.800 0.054 0.000 0.936 270 D HN 0.831 nan 8.370 nan 0.000 0.462 271 E N -0.330 119.903 120.200 0.056 0.000 2.072 271 E HA -0.148 4.205 4.350 0.005 0.000 0.191 271 E C 2.013 178.640 176.600 0.045 0.000 0.985 271 E CA 0.360 56.787 56.400 0.045 0.000 0.801 271 E CB -0.008 29.707 29.700 0.025 0.000 0.750 271 E HN 0.130 nan 8.360 nan 0.000 0.452 272 L N 1.483 122.731 121.223 0.042 0.000 2.156 272 L HA -0.089 4.254 4.340 0.005 0.000 0.208 272 L C 1.870 178.764 176.870 0.039 0.000 1.095 272 L CA 1.607 56.459 54.840 0.021 0.000 0.770 272 L CB -0.238 41.830 42.059 0.014 0.000 0.914 272 L HN -0.068 nan 8.230 nan 0.000 0.439 273 K N -0.318 120.136 120.400 0.090 0.000 2.009 273 K HA -0.164 4.159 4.320 0.005 0.000 0.210 273 K C 1.872 178.624 176.600 0.253 0.000 1.049 273 K CA 1.679 58.053 56.287 0.143 0.000 0.929 273 K CB -0.170 32.487 32.500 0.260 0.000 0.714 273 K HN 0.334 nan 8.250 nan 0.000 0.440 274 E N 1.016 121.357 120.200 0.235 0.000 2.106 274 E HA -0.196 4.157 4.350 0.005 0.000 0.192 274 E C 1.856 178.545 176.600 0.149 0.000 0.984 274 E CA 1.118 57.654 56.400 0.227 0.000 0.806 274 E CB -0.133 29.641 29.700 0.125 0.000 0.750 274 E HN 0.204 nan 8.360 nan 0.000 0.458 275 K N 0.645 121.093 120.400 0.079 0.000 2.097 275 K HA -0.082 4.241 4.320 0.005 0.000 0.206 275 K C 1.932 178.540 176.600 0.014 0.000 1.049 275 K CA 0.765 57.072 56.287 0.034 0.000 0.933 275 K CB -0.014 32.488 32.500 0.003 0.000 0.717 275 K HN -0.016 nan 8.250 nan 0.000 0.442 276 I N 0.106 120.663 120.570 -0.022 0.000 2.333 276 I HA -0.136 4.037 4.170 0.005 0.000 0.246 276 I C 1.764 177.814 176.117 -0.111 0.000 1.106 276 I CA 1.149 62.381 61.300 -0.113 0.000 1.411 276 I CB -0.847 37.017 38.000 -0.227 0.000 1.082 276 I HN 0.090 nan 8.210 nan 0.000 0.420 277 F N 1.497 121.460 119.950 0.021 0.000 2.171 277 F HA -0.168 4.362 4.527 0.005 0.000 0.300 277 F C 2.499 178.307 175.800 0.013 0.000 1.090 277 F CA 1.324 59.336 58.000 0.019 0.000 1.293 277 F CB -0.599 38.412 39.000 0.019 0.000 1.013 277 F HN 0.059 nan 8.300 nan 0.000 0.486 278 K N 0.273 120.784 120.400 0.185 0.000 2.280 278 K HA -0.147 4.175 4.320 0.005 0.000 0.202 278 K C 0.728 177.368 176.600 0.067 0.000 1.047 278 K CA 1.306 57.656 56.287 0.106 0.000 0.942 278 K CB -0.179 32.367 32.500 0.076 0.000 0.739 278 K HN 0.234 nan 8.250 nan 0.000 0.457 279 N N 0.383 119.112 118.700 0.049 0.000 2.238 279 N HA 0.128 4.871 4.740 0.005 0.000 0.222 279 N C -0.527 174.996 175.510 0.022 0.000 1.133 279 N CA 0.164 53.228 53.050 0.024 0.000 0.854 279 N CB 0.576 39.065 38.487 0.004 0.000 1.041 279 N HN 0.204 nan 8.380 nan 0.000 0.510 280 M N 0.101 119.728 119.600 0.045 0.000 2.602 280 M HA 0.253 4.736 4.480 0.005 0.000 0.312 280 M C 0.594 176.927 176.300 0.055 0.000 1.181 280 M CA -0.702 54.624 55.300 0.044 0.000 0.910 280 M CB 2.152 34.786 32.600 0.058 0.000 1.723 280 M HN -0.074 nan 8.290 nan 0.000 0.459 281 S N 0.856 116.581 115.700 0.041 0.000 2.587 281 S HA 0.112 4.585 4.470 0.005 0.000 0.260 281 S C 0.853 175.483 174.600 0.050 0.000 1.353 281 S CA -0.170 58.053 58.200 0.038 0.000 0.995 281 S CB 0.783 63.999 63.200 0.026 0.000 0.912 281 S HN 0.739 nan 8.310 nan 0.000 0.568 282 K N 0.533 120.956 120.400 0.038 0.000 2.063 282 K HA -0.034 4.289 4.320 0.005 0.000 0.208 282 K C 2.456 179.079 176.600 0.039 0.000 1.048 282 K CA 1.640 57.949 56.287 0.036 0.000 0.928 282 K CB -0.262 32.252 32.500 0.023 0.000 0.713 282 K HN 0.691 nan 8.250 nan 0.000 0.442 283 R N -0.720 119.800 120.500 0.033 0.000 2.062 283 R HA 0.040 4.383 4.340 0.005 0.000 0.226 283 R C 2.092 178.416 176.300 0.040 0.000 1.125 283 R CA 1.157 57.275 56.100 0.030 0.000 0.966 283 R CB -0.286 30.026 30.300 0.020 0.000 0.861 283 R HN 0.202 nan 8.270 nan 0.000 0.433 284 A N 0.701 123.546 122.820 0.042 0.000 1.986 284 A HA -0.179 4.144 4.320 0.005 0.000 0.220 284 A C 2.262 179.892 177.584 0.078 0.000 1.171 284 A CA 1.894 53.958 52.037 0.045 0.000 0.640 284 A CB -0.733 18.289 19.000 0.036 0.000 0.811 284 A HN 0.533 nan 8.150 nan 0.000 0.451 285 A N -0.512 122.376 122.820 0.113 0.000 1.929 285 A HA 0.281 4.604 4.320 0.005 0.000 0.216 285 A C 2.444 180.129 177.584 0.168 0.000 1.176 285 A CA 1.707 53.869 52.037 0.208 0.000 0.628 285 A CB -0.808 18.335 19.000 0.239 0.000 0.816 285 A HN 1.005 nan 8.150 nan 0.000 0.444 286 A N -0.338 122.536 122.820 0.090 0.000 1.929 286 A HA 0.062 4.385 4.320 0.005 0.000 0.216 286 A C 2.103 179.722 177.584 0.060 0.000 1.176 286 A CA 1.197 53.269 52.037 0.058 0.000 0.628 286 A CB -0.483 18.537 19.000 0.033 0.000 0.816 286 A HN 0.445 nan 8.150 nan 0.000 0.444 287 L N -1.011 120.245 121.223 0.054 0.000 2.141 287 L HA -0.146 4.197 4.340 0.005 0.000 0.209 287 L C 2.524 179.425 176.870 0.052 0.000 1.094 287 L CA 0.906 55.767 54.840 0.036 0.000 0.763 287 L CB -0.388 41.683 42.059 0.020 0.000 0.908 287 L HN 0.447 nan 8.230 nan 0.000 0.437 288 L N 0.136 121.414 121.223 0.092 0.000 2.027 288 L HA -0.194 4.149 4.340 0.005 0.000 0.206 288 L C 2.410 179.372 176.870 0.153 0.000 1.074 288 L CA 1.831 56.744 54.840 0.121 0.000 0.745 288 L CB -0.485 41.676 42.059 0.170 0.000 0.898 288 L HN 0.067 nan 8.230 nan 0.000 0.433 289 K N -0.627 119.875 120.400 0.169 0.000 2.211 289 K HA -0.142 4.181 4.320 0.005 0.000 0.203 289 K C 1.628 178.283 176.600 0.092 0.000 1.050 289 K CA 1.171 57.534 56.287 0.128 0.000 0.945 289 K CB -0.131 32.407 32.500 0.064 0.000 0.732 289 K HN 0.363 nan 8.250 nan 0.000 0.451 290 D N 0.867 121.313 120.400 0.077 0.000 2.077 290 D HA -0.166 4.476 4.640 0.005 0.000 0.196 290 D C 1.831 178.189 176.300 0.097 0.000 0.986 290 D CA 1.155 55.197 54.000 0.069 0.000 0.829 290 D CB -0.122 40.699 40.800 0.035 0.000 0.983 290 D HN 0.127 nan 8.370 nan 0.000 0.453 291 E N 0.531 120.770 120.200 0.066 0.000 2.058 291 E HA -0.143 4.210 4.350 0.005 0.000 0.194 291 E C 2.166 178.857 176.600 0.151 0.000 0.997 291 E CA 0.889 57.334 56.400 0.075 0.000 0.801 291 E CB -0.446 29.270 29.700 0.027 0.000 0.746 291 E HN 0.224 nan 8.360 nan 0.000 0.450 292 L N 0.383 121.681 121.223 0.125 0.000 2.079 292 L HA -0.167 4.176 4.340 0.005 0.000 0.210 292 L C 2.707 179.645 176.870 0.113 0.000 1.081 292 L CA 1.751 56.663 54.840 0.120 0.000 0.752 292 L CB -0.352 41.784 42.059 0.129 0.000 0.896 292 L HN 0.311 nan 8.230 nan 0.000 0.433 293 E N -0.822 119.448 120.200 0.117 0.000 2.112 293 E HA -0.240 4.113 4.350 0.005 0.000 0.190 293 E C 2.145 178.811 176.600 0.110 0.000 0.979 293 E CA 0.718 57.174 56.400 0.093 0.000 0.814 293 E CB -0.045 29.702 29.700 0.078 0.000 0.762 293 E HN 0.492 nan 8.360 nan 0.000 0.460 294 Y N 1.020 121.332 120.300 0.019 0.000 2.145 294 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 294 Y C 2.183 178.091 175.900 0.012 0.000 1.145 294 Y CA 1.939 60.048 58.100 0.015 0.000 1.148 294 Y CB -0.114 38.356 38.460 0.015 0.000 0.981 294 Y HN -0.005 nan 8.280 nan 0.000 0.507 295 M N -0.128 119.582 119.600 0.182 0.000 2.084 295 M HA -0.047 4.436 4.480 0.005 0.000 0.259 295 M C 1.720 177.998 176.300 -0.037 0.000 1.072 295 M CA 2.044 57.392 55.300 0.079 0.000 1.107 295 M CB -0.979 31.699 32.600 0.130 0.000 1.299 295 M HN 0.599 nan 8.290 nan 0.000 0.413 296 G N -0.057 108.738 108.800 -0.009 0.000 2.481 296 G HA2 -0.169 3.793 3.960 0.005 0.000 0.230 296 G HA3 -0.169 3.793 3.960 0.005 0.000 0.230 296 G C -2.527 172.368 174.900 -0.008 0.000 1.210 296 G CA -0.457 44.628 45.100 -0.024 0.000 0.936 296 G HN 0.361 nan 8.290 nan 0.000 0.583 297 P HA 0.526 nan 4.420 nan 0.000 0.276 297 P C -0.030 177.267 177.300 -0.006 0.000 1.243 297 P CA 0.320 63.415 63.100 -0.008 0.000 0.768 297 P CB 1.177 32.869 31.700 -0.013 0.000 0.856 298 V N 1.567 121.479 119.914 -0.002 0.000 3.046 298 V HA 0.601 4.723 4.120 0.005 0.000 0.316 298 V C 0.248 176.338 176.094 -0.007 0.000 1.104 298 V CA -1.474 60.825 62.300 -0.002 0.000 1.006 298 V CB 1.866 33.691 31.823 0.002 0.000 1.058 298 V HN 0.337 nan 8.190 nan 0.000 0.440 299 R N 0.694 121.189 120.500 -0.008 0.000 2.390 299 R HA 0.349 4.692 4.340 0.005 0.000 0.291 299 R C 0.959 177.249 176.300 -0.017 0.000 1.070 299 R CA -0.571 55.523 56.100 -0.011 0.000 1.014 299 R CB 1.103 31.398 30.300 -0.009 0.000 1.007 299 R HN 0.795 nan 8.270 nan 0.000 0.466 300 L N 4.115 125.328 121.223 -0.017 0.000 2.043 300 L HA -0.257 4.086 4.340 0.005 0.000 0.212 300 L C 2.117 178.970 176.870 -0.028 0.000 1.075 300 L CA 2.001 56.828 54.840 -0.022 0.000 0.752 300 L CB -0.359 41.690 42.059 -0.016 0.000 0.891 300 L HN 0.625 nan 8.230 nan 0.000 0.432 301 K N -1.118 119.269 120.400 -0.022 0.000 2.148 301 K HA -0.178 4.145 4.320 0.005 0.000 0.204 301 K C 1.619 178.202 176.600 -0.028 0.000 1.050 301 K CA 1.526 57.799 56.287 -0.022 0.000 0.942 301 K CB -0.139 32.352 32.500 -0.015 0.000 0.724 301 K HN 0.426 nan 8.250 nan 0.000 0.446 302 D N 0.256 120.640 120.400 -0.027 0.000 2.149 302 D HA -0.108 4.535 4.640 0.005 0.000 0.201 302 D C 1.923 178.194 176.300 -0.048 0.000 0.972 302 D CA 0.825 54.808 54.000 -0.029 0.000 0.835 302 D CB 0.053 40.843 40.800 -0.018 0.000 0.966 302 D HN 0.032 nan 8.370 nan 0.000 0.476 303 V N 1.428 121.308 119.914 -0.057 0.000 2.307 303 V HA -0.204 3.919 4.120 0.005 0.000 0.245 303 V C 2.268 178.284 176.094 -0.129 0.000 1.045 303 V CA 1.562 63.806 62.300 -0.093 0.000 1.024 303 V CB -0.412 31.362 31.823 -0.082 0.000 0.651 303 V HN 0.188 nan 8.190 nan 0.000 0.449 304 E N -0.173 119.971 120.200 -0.093 0.000 2.110 304 E HA -0.226 4.127 4.350 0.005 0.000 0.193 304 E C 2.228 178.782 176.600 -0.078 0.000 0.988 304 E CA 1.302 57.649 56.400 -0.088 0.000 0.804 304 E CB -0.113 29.557 29.700 -0.049 0.000 0.745 304 E HN 0.682 nan 8.360 nan 0.000 0.458 305 E N 0.632 120.797 120.200 -0.059 0.000 2.072 305 E HA -0.138 4.215 4.350 0.005 0.000 0.191 305 E C 2.124 178.693 176.600 -0.052 0.000 0.985 305 E CA 0.776 57.151 56.400 -0.041 0.000 0.801 305 E CB -0.080 29.604 29.700 -0.028 0.000 0.750 305 E HN 0.196 nan 8.360 nan 0.000 0.452 306 A N 1.278 124.052 122.820 -0.077 0.000 1.972 306 A HA -0.248 4.075 4.320 0.005 0.000 0.219 306 A C 2.028 179.540 177.584 -0.119 0.000 1.169 306 A CA 1.328 53.315 52.037 -0.083 0.000 0.635 306 A CB -0.369 18.574 19.000 -0.095 0.000 0.810 306 A HN 0.187 nan 8.150 nan 0.000 0.446 307 Q N -1.040 118.625 119.800 -0.225 0.000 2.079 307 Q HA -0.164 4.179 4.340 0.005 0.000 0.200 307 Q C 2.235 178.240 176.000 0.007 0.000 0.974 307 Q CA 1.272 56.877 55.803 -0.330 0.000 0.840 307 Q CB -0.150 28.266 28.738 -0.538 0.000 0.898 307 Q HN 0.605 nan 8.270 nan 0.000 0.430 308 Q N 0.735 120.538 119.800 0.005 0.000 2.119 308 Q HA -0.150 4.193 4.340 0.005 0.000 0.201 308 Q C 1.933 177.962 176.000 0.048 0.000 0.972 308 Q CA 1.175 57.008 55.803 0.051 0.000 0.847 308 Q CB -0.166 28.588 28.738 0.025 0.000 0.903 308 Q HN 0.127 nan 8.270 nan 0.000 0.433 309 K N 1.246 121.661 120.400 0.026 0.000 2.097 309 K HA -0.054 4.268 4.320 0.005 0.000 0.206 309 K C 1.860 178.487 176.600 0.044 0.000 1.049 309 K CA 1.064 57.364 56.287 0.023 0.000 0.933 309 K CB -0.335 32.170 32.500 0.008 0.000 0.717 309 K HN 0.156 nan 8.250 nan 0.000 0.442 310 I N 0.301 120.926 120.570 0.091 0.000 2.353 310 I HA -0.180 3.993 4.170 0.005 0.000 0.248 310 I C 2.074 178.256 176.117 0.110 0.000 1.119 310 I CA 0.992 62.377 61.300 0.140 0.000 1.417 310 I CB -0.203 37.985 38.000 0.314 0.000 1.078 310 I HN 0.119 nan 8.210 nan 0.000 0.421 311 I N 0.957 121.611 120.570 0.140 0.000 2.315 311 I HA -0.258 3.915 4.170 0.005 0.000 0.248 311 I C 2.053 178.134 176.117 -0.060 0.000 1.117 311 I CA 1.093 62.416 61.300 0.038 0.000 1.404 311 I CB -0.477 37.613 38.000 0.151 0.000 1.071 311 I HN 0.273 nan 8.210 nan 0.000 0.419 312 N N 1.011 119.702 118.700 -0.015 0.000 2.244 312 N HA -0.091 4.652 4.740 0.005 0.000 0.183 312 N C 1.859 177.340 175.510 -0.048 0.000 1.016 312 N CA 1.217 54.248 53.050 -0.032 0.000 0.866 312 N CB -0.197 38.284 38.487 -0.010 0.000 0.980 312 N HN 0.358 nan 8.380 nan 0.000 0.430 313 I N 0.691 121.237 120.570 -0.040 0.000 2.202 313 I HA -0.206 3.967 4.170 0.005 0.000 0.242 313 I C 1.970 178.041 176.117 -0.077 0.000 1.091 313 I CA 0.786 62.060 61.300 -0.043 0.000 1.368 313 I CB -0.140 37.846 38.000 -0.024 0.000 1.058 313 I HN 0.034 nan 8.210 nan 0.000 0.410 314 I N 0.173 120.671 120.570 -0.119 0.000 2.151 314 I HA -0.350 3.823 4.170 0.005 0.000 0.243 314 I C 2.792 178.797 176.117 -0.187 0.000 1.080 314 I CA 1.245 62.432 61.300 -0.189 0.000 1.339 314 I CB -0.500 37.288 38.000 -0.354 0.000 1.039 314 I HN 0.248 nan 8.210 nan 0.000 0.409 315 R N 1.181 121.570 120.500 -0.185 0.000 2.105 315 R HA -0.202 4.141 4.340 0.005 0.000 0.239 315 R C 2.329 178.576 176.300 -0.088 0.000 1.135 315 R CA 1.715 57.731 56.100 -0.140 0.000 0.967 315 R CB -0.477 29.758 30.300 -0.109 0.000 0.861 315 R HN 0.350 nan 8.270 nan 0.000 0.442 316 R N 0.247 120.704 120.500 -0.072 0.000 2.073 316 R HA -0.020 4.323 4.340 0.005 0.000 0.229 316 R C 2.376 178.646 176.300 -0.049 0.000 1.120 316 R CA 1.121 57.191 56.100 -0.050 0.000 0.967 316 R CB -0.196 30.080 30.300 -0.040 0.000 0.862 316 R HN 0.225 nan 8.270 nan 0.000 0.436 317 L N 0.563 121.751 121.223 -0.058 0.000 2.291 317 L HA -0.046 4.297 4.340 0.005 0.000 0.214 317 L C 2.512 179.350 176.870 -0.052 0.000 1.120 317 L CA 0.677 55.486 54.840 -0.051 0.000 0.799 317 L CB -0.402 41.626 42.059 -0.053 0.000 0.925 317 L HN 0.291 nan 8.230 nan 0.000 0.446 318 E N 0.974 121.135 120.200 -0.066 0.000 2.107 318 E HA -0.193 4.160 4.350 0.005 0.000 0.191 318 E C 1.830 178.405 176.600 -0.041 0.000 0.982 318 E CA 1.054 57.419 56.400 -0.059 0.000 0.809 318 E CB 0.218 29.870 29.700 -0.080 0.000 0.756 318 E HN 0.563 nan 8.360 nan 0.000 0.459 319 E N 0.051 120.228 120.200 -0.039 0.000 2.153 319 E HA -0.112 4.241 4.350 0.005 0.000 0.194 319 E C 1.450 178.036 176.600 -0.023 0.000 0.988 319 E CA 0.923 57.306 56.400 -0.028 0.000 0.811 319 E CB -0.030 29.654 29.700 -0.027 0.000 0.746 319 E HN 0.148 nan 8.360 nan 0.000 0.466 320 A N 0.540 123.345 122.820 -0.025 0.000 2.327 320 A HA 0.327 4.650 4.320 0.005 0.000 0.228 320 A C 1.394 178.966 177.584 -0.019 0.000 1.275 320 A CA 0.471 52.495 52.037 -0.020 0.000 0.875 320 A CB -0.622 18.366 19.000 -0.020 0.000 0.925 320 A HN 0.265 nan 8.150 nan 0.000 0.493 321 G N -0.103 108.684 108.800 -0.021 0.000 2.341 321 G HA2 -0.289 3.674 3.960 0.005 0.000 0.292 321 G HA3 -0.289 3.674 3.960 0.005 0.000 0.292 321 G C 0.302 175.190 174.900 -0.019 0.000 1.021 321 G CA 0.818 45.907 45.100 -0.018 0.000 0.905 321 G HN 0.687 nan 8.290 nan 0.000 0.508 322 E N -1.057 119.128 120.200 -0.024 0.000 2.498 322 E HA 0.213 4.566 4.350 0.005 0.000 0.203 322 E C 0.739 177.323 176.600 -0.025 0.000 1.013 322 E CA -0.397 55.989 56.400 -0.023 0.000 0.927 322 E CB 0.662 30.348 29.700 -0.023 0.000 1.012 322 E HN 0.450 nan 8.360 nan 0.000 0.482 323 I N 1.969 122.521 120.570 -0.030 0.000 2.359 323 I HA 0.261 4.434 4.170 0.005 0.000 0.294 323 I C -0.184 175.924 176.117 -0.015 0.000 0.987 323 I CA -0.657 60.625 61.300 -0.030 0.000 1.225 323 I CB 1.379 39.347 38.000 -0.052 0.000 1.366 323 I HN -0.262 nan 8.210 nan 0.000 0.466 324 V N 7.161 127.071 119.914 -0.007 0.000 2.577 324 V HA 0.426 4.549 4.120 0.005 0.000 0.303 324 V C 0.204 176.303 176.094 0.009 0.000 1.042 324 V CA -0.708 61.592 62.300 0.001 0.000 0.872 324 V CB 2.380 34.202 31.823 -0.002 0.000 0.998 324 V HN 0.453 nan 8.190 nan 0.000 0.423 325 I N 3.816 124.395 120.570 0.015 0.000 2.648 325 I HA 0.348 4.521 4.170 0.005 0.000 0.284 325 I C 1.169 177.293 176.117 0.011 0.000 1.153 325 I CA 0.371 61.683 61.300 0.020 0.000 1.426 325 I CB 0.874 38.888 38.000 0.022 0.000 1.381 325 I HN 0.787 nan 8.210 nan 0.000 0.571 326 A N 6.989 129.814 122.820 0.009 0.000 2.409 326 A HA 0.187 4.510 4.320 0.005 0.000 0.246 326 A C 1.583 179.168 177.584 0.002 0.000 1.099 326 A CA -0.130 51.909 52.037 0.004 0.000 0.789 326 A CB 0.287 19.287 19.000 0.001 0.000 1.053 326 A HN 0.818 nan 8.150 nan 0.000 0.503 327 R N 0.576 121.076 120.500 0.001 0.000 2.136 327 R HA -0.208 4.135 4.340 0.005 0.000 0.242 327 R C 1.609 177.909 176.300 -0.000 0.000 1.131 327 R CA 2.089 58.189 56.100 0.001 0.000 0.937 327 R CB -0.831 29.469 30.300 0.000 0.000 0.863 327 R HN 0.833 nan 8.270 nan 0.000 0.435 328 G N -0.796 108.004 108.800 -0.002 0.000 3.707 328 G HA2 0.194 4.157 3.960 0.005 0.000 0.286 328 G HA3 0.194 4.157 3.960 0.005 0.000 0.286 328 G C 0.664 175.561 174.900 -0.005 0.000 1.112 328 G CA 0.168 45.267 45.100 -0.003 0.000 0.861 328 G HN 0.385 nan 8.290 nan 0.000 0.534 329 G N 0.234 109.032 108.800 -0.003 0.000 3.379 329 G HA2 0.451 4.414 3.960 0.005 0.000 0.253 329 G HA3 0.451 4.414 3.960 0.005 0.000 0.253 329 G C 0.592 175.490 174.900 -0.004 0.000 1.262 329 G CA 0.259 45.356 45.100 -0.006 0.000 0.959 329 G HN 0.530 nan 8.290 nan 0.000 0.524 330 G N -0.637 108.161 108.800 -0.004 0.000 2.441 330 G HA2 0.611 4.574 3.960 0.005 0.000 0.334 330 G HA3 0.611 4.574 3.960 0.005 0.000 0.334 330 G C -1.177 173.719 174.900 -0.006 0.000 1.161 330 G CA -0.549 44.549 45.100 -0.002 0.000 0.935 330 G HN 0.180 nan 8.290 nan 0.000 0.488 331 E N -0.548 119.648 120.200 -0.006 0.000 2.248 331 E HA 0.361 4.714 4.350 0.005 0.000 0.267 331 E C -1.052 175.545 176.600 -0.005 0.000 0.877 331 E CA -0.613 55.782 56.400 -0.008 0.000 0.759 331 E CB 2.206 31.898 29.700 -0.013 0.000 1.182 331 E HN 0.360 nan 8.360 nan 0.000 0.418 332 E N 3.016 123.213 120.200 -0.005 0.000 2.259 332 E HA 0.281 4.634 4.350 0.005 0.000 0.281 332 E C -1.107 175.491 176.600 -0.003 0.000 1.037 332 E CA -0.025 56.373 56.400 -0.003 0.000 0.854 332 E CB 0.420 30.118 29.700 -0.003 0.000 1.051 332 E HN 0.383 nan 8.360 nan 0.000 0.409 333 L N 4.255 125.477 121.223 -0.002 0.000 2.304 333 L HA 0.618 4.961 4.340 0.005 0.000 0.268 333 L C -0.152 176.717 176.870 -0.001 0.000 1.010 333 L CA -1.173 53.666 54.840 -0.002 0.000 0.813 333 L CB 1.341 43.400 42.059 -0.000 0.000 1.315 333 L HN 0.477 nan 8.230 nan 0.000 0.445 334 I N 1.152 121.721 120.570 -0.001 0.000 2.512 334 I HA 0.226 4.399 4.170 0.005 0.000 0.287 334 I C -0.194 175.923 176.117 0.000 0.000 1.069 334 I CA -0.595 60.704 61.300 -0.000 0.000 1.056 334 I CB 2.087 40.087 38.000 -0.001 0.000 1.229 334 I HN 0.498 nan 8.210 nan 0.000 0.429 335 M N 0.000 119.600 119.600 0.001 0.000 2.572 335 M HA 0.000 4.483 4.480 0.005 0.000 0.227 335 M CA 0.000 55.301 55.300 0.001 0.000 0.988 335 M CB 0.000 32.601 32.600 0.002 0.000 1.302 335 M HN 0.000 nan 8.290 nan 0.000 0.411