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 1h8g_1_A DATA FIRST_RESID 224 DATA SEQUENCE TDGNWYWFDN SGEXATGWKK IADKWYYFNE EGAXKTGWVK YKDTWYYLDA DATA SEQUENCE KEGAXVSNAF IQSADGTGWY YLKPDGTLAD RPEFTVEPDG LITVK 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 224 T HA 0.000 nan 4.350 nan 0.000 0.228 224 T C 0.000 174.695 174.700 -0.009 0.000 1.109 224 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 224 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 225 D N -1.162 119.233 120.400 -0.008 0.000 2.527 225 D HA 0.781 5.421 4.640 0.000 0.000 0.233 225 D C 0.039 176.333 176.300 -0.010 0.000 1.063 225 D CA 0.462 54.460 54.000 -0.003 0.000 0.880 225 D CB 1.984 42.790 40.800 0.011 0.000 1.457 225 D HN 1.003 nan 8.370 nan 0.000 0.475 226 G N 0.946 109.740 108.800 -0.011 0.000 2.450 226 G HA2 0.319 4.279 3.960 0.000 0.000 0.273 226 G HA3 0.319 4.279 3.960 0.000 0.000 0.273 226 G C -1.659 173.242 174.900 0.002 0.000 1.221 226 G CA -0.591 44.507 45.100 -0.003 0.000 0.900 226 G HN 0.463 nan 8.290 nan 0.000 0.483 227 N N -1.083 117.633 118.700 0.026 0.000 2.396 227 N HA 0.380 5.120 4.740 0.000 0.000 0.275 227 N C -1.672 173.827 175.510 -0.019 0.000 1.218 227 N CA -0.456 52.592 53.050 -0.002 0.000 0.812 227 N CB 2.321 40.778 38.487 -0.051 0.000 1.592 227 N HN 0.463 nan 8.380 nan 0.000 0.480 228 W N 0.798 122.076 121.300 -0.037 0.000 2.313 228 W HA 0.454 5.114 4.660 0.000 0.000 0.328 228 W C -0.331 176.148 176.519 -0.066 0.000 1.197 228 W CA 0.013 57.404 57.345 0.075 0.000 1.235 228 W CB 0.563 30.059 29.460 0.061 0.000 1.158 228 W HN 0.381 nan 8.180 nan 0.000 0.578 229 Y N 0.917 121.489 120.300 0.453 0.000 2.609 229 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 229 Y C -0.854 175.219 175.900 0.289 0.000 1.058 229 Y CA -1.924 56.342 58.100 0.277 0.000 1.055 229 Y CB 1.701 40.276 38.460 0.191 0.000 1.292 229 Y HN 0.390 nan 8.280 nan 0.000 0.476 230 W N 3.658 124.873 121.300 -0.142 0.000 2.830 230 W HA 0.597 5.257 4.660 0.000 0.000 0.335 230 W C -2.650 173.669 176.519 -0.335 0.000 1.043 230 W CA -1.439 55.811 57.345 -0.159 0.000 1.239 230 W CB 1.262 30.550 29.460 -0.286 0.000 1.378 230 W HN 0.428 nan 8.180 nan 0.000 0.456 231 F N 5.656 125.276 119.950 -0.550 0.000 2.482 231 F HA 0.178 4.705 4.527 0.000 0.000 0.331 231 F C 1.050 176.449 175.800 -0.667 0.000 1.115 231 F CA -0.485 57.263 58.000 -0.419 0.000 0.955 231 F CB 1.105 39.944 39.000 -0.268 0.000 1.136 231 F HN 0.270 nan 8.300 nan 0.000 0.452 232 D N 1.694 121.990 120.400 -0.173 0.000 2.384 232 D HA -0.010 4.631 4.640 0.000 0.000 0.244 232 D C 0.299 176.537 176.300 -0.104 0.000 1.251 232 D CA -0.183 53.752 54.000 -0.107 0.000 0.961 232 D CB 0.637 41.494 40.800 0.095 0.000 1.116 232 D HN 0.695 nan 8.370 nan 0.000 0.484 233 N N -0.612 118.041 118.700 -0.078 0.000 2.443 233 N HA -0.120 4.620 4.740 0.000 0.000 0.184 233 N C 1.456 176.945 175.510 -0.036 0.000 1.037 233 N CA 0.709 53.718 53.050 -0.068 0.000 0.896 233 N CB 0.067 38.529 38.487 -0.042 0.000 0.959 233 N HN 0.285 nan 8.380 nan 0.000 0.442 234 S N -0.857 114.839 115.700 -0.008 0.000 2.496 234 S HA 0.117 4.587 4.470 0.000 0.000 0.224 234 S C 1.601 176.208 174.600 0.011 0.000 0.996 234 S CA 0.707 58.909 58.200 0.004 0.000 0.927 234 S CB 0.442 63.653 63.200 0.019 0.000 0.774 234 S HN 0.627 nan 8.310 nan 0.000 0.524 235 G N 1.194 110.012 108.800 0.030 0.000 2.184 235 G HA2 -0.180 3.780 3.960 0.000 0.000 0.206 235 G HA3 -0.180 3.780 3.960 0.000 0.000 0.206 235 G C -0.127 174.887 174.900 0.190 0.000 0.995 235 G CA -0.241 44.906 45.100 0.079 0.000 0.651 235 G HN 0.479 nan 8.290 nan 0.000 0.511 239 T N 0.545 114.948 114.554 -0.252 0.000 2.956 239 T HA 0.757 5.108 4.350 0.000 0.000 0.312 239 T C 0.497 175.143 174.700 -0.091 0.000 1.151 239 T CA 1.309 63.320 62.100 -0.149 0.000 1.024 239 T CB 1.159 69.960 68.868 -0.112 0.000 1.140 239 T HN 2.829 nan 8.240 nan 0.000 0.473 240 G N 2.643 111.285 108.800 -0.264 0.000 2.539 240 G HA2 -0.223 3.737 3.960 0.000 0.000 0.256 240 G HA3 -0.223 3.737 3.960 0.000 0.000 0.256 240 G C -0.673 174.036 174.900 -0.318 0.000 1.233 240 G CA 0.080 44.955 45.100 -0.375 0.000 0.936 240 G HN 0.821 nan 8.290 nan 0.000 0.571 241 W N 0.874 122.210 121.300 0.060 0.000 2.218 241 W HA 0.644 5.304 4.660 0.000 0.000 0.326 241 W C 0.551 177.230 176.519 0.266 0.000 1.276 241 W CA 0.452 57.890 57.345 0.155 0.000 1.210 241 W CB 1.285 30.743 29.460 -0.005 0.000 1.143 241 W HN 0.630 nan 8.180 nan 0.000 0.563 242 K N 2.690 123.455 120.400 0.608 0.000 2.550 242 K HA 0.242 4.563 4.320 0.000 0.000 0.252 242 K C -1.582 175.014 176.600 -0.007 0.000 0.943 242 K CA -0.829 55.627 56.287 0.280 0.000 0.806 242 K CB 1.356 33.998 32.500 0.236 0.000 1.289 242 K HN 0.322 nan 8.250 nan 0.000 0.435 243 K N 5.563 125.631 120.400 -0.553 0.000 2.281 243 K HA 0.449 4.769 4.320 0.000 0.000 0.272 243 K C -0.952 175.316 176.600 -0.554 0.000 1.048 243 K CA -0.454 55.237 56.287 -0.994 0.000 0.898 243 K CB 0.438 31.906 32.500 -1.720 0.000 1.128 243 K HN 0.604 nan 8.250 nan 0.000 0.460 244 I N 3.571 123.912 120.570 -0.381 0.000 2.406 244 I HA 0.275 4.445 4.170 0.000 0.000 0.290 244 I C 0.370 176.363 176.117 -0.207 0.000 0.999 244 I CA -0.725 60.323 61.300 -0.420 0.000 1.124 244 I CB 1.880 39.429 38.000 -0.751 0.000 1.289 244 I HN 0.874 nan 8.210 nan 0.000 0.441 245 A N 4.700 127.419 122.820 -0.168 0.000 2.704 245 A HA -0.264 4.056 4.320 0.000 0.000 0.299 245 A C 0.897 178.427 177.584 -0.090 0.000 1.507 245 A CA 1.251 53.239 52.037 -0.082 0.000 0.776 245 A CB -1.474 17.508 19.000 -0.030 0.000 1.027 245 A HN 1.047 nan 8.150 nan 0.000 0.475 246 D N -2.585 117.721 120.400 -0.156 0.000 3.068 246 D HA -0.149 4.491 4.640 0.000 0.000 0.218 246 D C -0.017 176.179 176.300 -0.174 0.000 1.145 246 D CA 2.251 56.156 54.000 -0.158 0.000 0.896 246 D CB -1.130 39.622 40.800 -0.079 0.000 1.105 246 D HN 0.978 nan 8.370 nan 0.000 0.423 247 K N -0.717 119.541 120.400 -0.236 0.000 2.477 247 K HA 0.524 4.844 4.320 0.000 0.000 0.255 247 K C -0.820 175.534 176.600 -0.410 0.000 0.952 247 K CA -0.772 55.362 56.287 -0.255 0.000 0.826 247 K CB 1.279 33.641 32.500 -0.229 0.000 1.331 247 K HN -0.078 nan 8.250 nan 0.000 0.437 248 W N 1.405 122.519 121.300 -0.311 0.000 2.469 248 W HA 0.403 5.064 4.660 0.000 0.000 0.320 248 W C -0.547 175.734 176.519 -0.396 0.000 1.086 248 W CA -0.114 57.122 57.345 -0.182 0.000 1.211 248 W CB 0.782 30.188 29.460 -0.090 0.000 1.298 248 W HN 0.415 nan 8.180 nan 0.000 0.525 249 Y N 1.428 121.852 120.300 0.206 0.000 2.576 249 Y HA 0.424 4.974 4.550 0.000 0.000 0.346 249 Y C -1.094 174.627 175.900 -0.298 0.000 1.018 249 Y CA -1.630 56.370 58.100 -0.166 0.000 1.050 249 Y CB 1.729 39.890 38.460 -0.497 0.000 1.280 249 Y HN 0.286 nan 8.280 nan 0.000 0.474 250 Y N 2.229 122.099 120.300 -0.718 0.000 2.338 250 Y HA 0.624 5.175 4.550 0.000 0.000 0.333 250 Y C -2.004 173.398 175.900 -0.831 0.000 0.968 250 Y CA -1.748 55.745 58.100 -1.011 0.000 1.123 250 Y CB 0.654 38.189 38.460 -1.541 0.000 1.165 250 Y HN 0.465 nan 8.280 nan 0.000 0.452 251 F N 5.394 124.779 119.950 -0.942 0.000 2.443 251 F HA 0.386 4.914 4.527 0.000 0.000 0.335 251 F C 0.711 175.970 175.800 -0.901 0.000 1.104 251 F CA -0.780 56.810 58.000 -0.683 0.000 1.013 251 F CB 1.127 39.875 39.000 -0.420 0.000 1.136 251 F HN 0.644 nan 8.300 nan 0.000 0.470 252 N N 1.376 119.857 118.700 -0.366 0.000 2.290 252 N HA 0.050 4.791 4.740 0.000 0.000 0.269 252 N C 0.326 175.745 175.510 -0.151 0.000 1.295 252 N CA -0.557 52.345 53.050 -0.247 0.000 0.932 252 N CB 0.545 38.988 38.487 -0.074 0.000 1.128 252 N HN 0.683 nan 8.380 nan 0.000 0.532 253 E N -0.368 119.796 120.200 -0.061 0.000 2.268 253 E HA -0.148 4.202 4.350 0.000 0.000 0.195 253 E C 0.619 177.215 176.600 -0.007 0.000 0.995 253 E CA 1.058 57.442 56.400 -0.026 0.000 0.836 253 E CB -0.021 29.683 29.700 0.007 0.000 0.763 253 E HN 0.602 nan 8.360 nan 0.000 0.491 254 E N -0.746 119.463 120.200 0.015 0.000 2.444 254 E HA 0.117 4.467 4.350 0.000 0.000 0.191 254 E C 0.897 177.578 176.600 0.136 0.000 1.041 254 E CA 0.289 56.734 56.400 0.075 0.000 0.883 254 E CB 0.768 30.530 29.700 0.103 0.000 1.024 254 E HN 0.320 nan 8.360 nan 0.000 0.470 255 G N 0.787 109.603 108.800 0.026 0.000 2.184 255 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 255 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 255 G C 0.586 175.401 174.900 -0.142 0.000 0.975 255 G CA 0.177 45.270 45.100 -0.011 0.000 0.642 255 G HN 0.522 nan 8.290 nan 0.000 0.536 259 T N -2.218 112.263 114.554 -0.122 0.000 2.906 259 T HA 0.837 5.187 4.350 0.000 0.000 0.295 259 T C 0.500 175.061 174.700 -0.232 0.000 1.075 259 T CA 0.189 62.172 62.100 -0.195 0.000 1.005 259 T CB 2.255 71.046 68.868 -0.129 0.000 1.136 259 T HN 1.160 nan 8.240 nan 0.000 0.498 260 G N 0.410 108.913 108.800 -0.496 0.000 2.642 260 G HA2 -0.161 3.799 3.960 0.000 0.000 0.231 260 G HA3 -0.161 3.799 3.960 0.000 0.000 0.231 260 G C -0.727 173.927 174.900 -0.409 0.000 1.338 260 G CA -0.373 44.419 45.100 -0.514 0.000 0.883 260 G HN 0.996 nan 8.290 nan 0.000 0.570 261 W N -0.761 120.621 121.300 0.137 0.000 2.210 261 W HA 0.479 5.139 4.660 0.000 0.000 0.330 261 W C 0.632 177.343 176.519 0.320 0.000 1.334 261 W CA 0.613 58.153 57.345 0.325 0.000 1.227 261 W CB 1.041 30.688 29.460 0.311 0.000 1.178 261 W HN 0.611 nan 8.180 nan 0.000 0.560 262 V N 4.989 125.238 119.914 0.559 0.000 2.668 262 V HA 0.349 4.469 4.120 0.000 0.000 0.304 262 V C -0.834 175.243 176.094 -0.030 0.000 1.071 262 V CA -1.470 60.916 62.300 0.144 0.000 0.894 262 V CB 1.510 33.219 31.823 -0.190 0.000 1.008 262 V HN 0.493 nan 8.190 nan 0.000 0.425 263 K N 5.498 125.608 120.400 -0.484 0.000 2.234 263 K HA 0.379 4.700 4.320 0.000 0.000 0.277 263 K C -1.732 174.710 176.600 -0.263 0.000 1.038 263 K CA -0.574 55.256 56.287 -0.761 0.000 0.888 263 K CB 0.880 32.593 32.500 -1.311 0.000 1.091 263 K HN 0.748 nan 8.250 nan 0.000 0.467 264 Y N 5.344 125.535 120.300 -0.181 0.000 2.686 264 Y HA 0.193 4.743 4.550 0.000 0.000 0.331 264 Y C -1.109 174.798 175.900 0.011 0.000 0.996 264 Y CA -0.730 57.336 58.100 -0.057 0.000 1.293 264 Y CB 0.301 38.812 38.460 0.085 0.000 1.092 264 Y HN 0.700 nan 8.280 nan 0.000 0.524 265 K N 5.404 125.627 120.400 -0.294 0.000 4.868 265 K HA -0.281 4.040 4.320 0.000 0.000 0.314 265 K C 0.083 176.578 176.600 -0.174 0.000 0.932 265 K CA 1.097 57.209 56.287 -0.290 0.000 0.998 265 K CB -0.889 31.332 32.500 -0.466 0.000 1.704 265 K HN 0.884 nan 8.250 nan 0.000 0.426 266 D N -2.045 118.266 120.400 -0.148 0.000 2.328 266 D HA -0.153 4.487 4.640 0.000 0.000 0.167 266 D C -0.429 175.827 176.300 -0.073 0.000 1.205 266 D CA 2.432 56.375 54.000 -0.095 0.000 1.128 266 D CB -0.505 40.262 40.800 -0.056 0.000 1.157 266 D HN 0.603 nan 8.370 nan 0.000 0.468 267 T N -0.371 114.141 114.554 -0.069 0.000 2.918 267 T HA 0.584 4.934 4.350 0.000 0.000 0.286 267 T C -0.243 174.432 174.700 -0.041 0.000 1.026 267 T CA -0.473 61.616 62.100 -0.018 0.000 1.031 267 T CB 1.250 70.102 68.868 -0.027 0.000 1.046 267 T HN 0.094 nan 8.240 nan 0.000 0.479 268 W N 1.073 122.385 121.300 0.019 0.000 2.512 268 W HA 0.655 5.315 4.660 0.000 0.000 0.335 268 W C -0.788 175.786 176.519 0.091 0.000 1.088 268 W CA -0.404 57.041 57.345 0.167 0.000 1.236 268 W CB 0.893 30.441 29.460 0.146 0.000 1.307 268 W HN 0.586 nan 8.180 nan 0.000 0.567 269 Y N 0.491 121.132 120.300 0.567 0.000 2.638 269 Y HA 0.443 4.993 4.550 0.000 0.000 0.339 269 Y C -1.255 174.781 175.900 0.226 0.000 1.084 269 Y CA -1.682 56.621 58.100 0.338 0.000 1.068 269 Y CB 1.864 40.484 38.460 0.266 0.000 1.294 269 Y HN 0.309 nan 8.280 nan 0.000 0.480 270 Y N 1.984 122.275 120.300 -0.015 0.000 2.346 270 Y HA 0.652 5.202 4.550 0.000 0.000 0.332 270 Y C -1.793 173.980 175.900 -0.212 0.000 0.985 270 Y CA -0.924 56.923 58.100 -0.422 0.000 1.112 270 Y CB 0.956 38.856 38.460 -0.933 0.000 1.170 270 Y HN 0.489 nan 8.280 nan 0.000 0.447 271 L N 5.388 126.145 121.223 -0.776 0.000 2.295 271 L HA 0.288 4.628 4.340 0.000 0.000 0.285 271 L C -0.250 176.166 176.870 -0.755 0.000 1.035 271 L CA -0.986 53.528 54.840 -0.543 0.000 0.806 271 L CB 0.977 42.816 42.059 -0.366 0.000 1.214 271 L HN 0.646 nan 8.230 nan 0.000 0.426 272 D N 2.442 122.612 120.400 -0.383 0.000 2.662 272 D HA -0.064 4.577 4.640 0.000 0.000 0.237 272 D C 1.028 177.191 176.300 -0.228 0.000 1.154 272 D CA 0.499 54.371 54.000 -0.212 0.000 0.861 272 D CB 1.383 42.125 40.800 -0.096 0.000 1.146 272 D HN 0.660 nan 8.370 nan 0.000 0.518 273 A N 4.799 127.512 122.820 -0.179 0.000 2.024 273 A HA -0.231 4.089 4.320 0.000 0.000 0.220 273 A C 1.939 179.500 177.584 -0.038 0.000 1.164 273 A CA 2.036 54.010 52.037 -0.105 0.000 0.643 273 A CB -0.276 18.728 19.000 0.007 0.000 0.806 273 A HN 0.758 nan 8.150 nan 0.000 0.451 274 K N -1.485 118.904 120.400 -0.018 0.000 2.276 274 K HA 0.172 4.493 4.320 0.000 0.000 0.198 274 K C 1.078 177.670 176.600 -0.012 0.000 1.052 274 K CA 1.004 57.295 56.287 0.006 0.000 0.984 274 K CB 0.085 32.598 32.500 0.021 0.000 0.836 274 K HN 0.409 nan 8.250 nan 0.000 0.490 275 E N -0.066 120.111 120.200 -0.038 0.000 2.539 275 E HA 0.159 4.509 4.350 0.000 0.000 0.215 275 E C 0.544 177.128 176.600 -0.027 0.000 0.965 275 E CA 0.212 56.582 56.400 -0.049 0.000 1.019 275 E CB 1.272 30.953 29.700 -0.033 0.000 1.059 275 E HN 0.514 nan 8.360 nan 0.000 0.496 276 G N 1.773 110.531 108.800 -0.070 0.000 2.267 276 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 276 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 276 G C 0.655 175.431 174.900 -0.206 0.000 0.998 276 G CA 0.246 45.304 45.100 -0.069 0.000 0.620 276 G HN 0.502 nan 8.290 nan 0.000 0.529 280 S N 2.634 118.301 115.700 -0.054 0.000 2.564 280 S HA 0.652 5.122 4.470 0.000 0.000 0.274 280 S C -0.078 174.437 174.600 -0.141 0.000 1.124 280 S CA -0.055 58.076 58.200 -0.114 0.000 0.869 280 S CB 1.978 65.129 63.200 -0.081 0.000 1.105 280 S HN 1.626 nan 8.310 nan 0.000 0.472 281 N N 0.514 119.062 118.700 -0.254 0.000 2.686 281 N HA -0.223 4.517 4.740 0.000 0.000 0.261 281 N C -0.339 175.110 175.510 -0.102 0.000 1.001 281 N CA 0.638 53.572 53.050 -0.192 0.000 0.764 281 N CB -1.205 37.276 38.487 -0.011 0.000 0.898 281 N HN 1.232 nan 8.380 nan 0.000 0.544 282 A N 1.155 123.811 122.820 -0.272 0.000 2.572 282 A HA 0.708 5.028 4.320 0.000 0.000 0.295 282 A C -1.192 176.370 177.584 -0.038 0.000 1.072 282 A CA -0.558 51.465 52.037 -0.022 0.000 0.691 282 A CB 0.939 19.956 19.000 0.028 0.000 1.291 282 A HN 0.219 nan 8.150 nan 0.000 0.404 283 F N 1.392 121.518 119.950 0.292 0.000 2.415 283 F HA 0.627 5.154 4.527 0.000 0.000 0.348 283 F C 0.473 176.583 175.800 0.517 0.000 1.119 283 F CA -0.414 57.842 58.000 0.427 0.000 1.069 283 F CB 1.663 40.817 39.000 0.257 0.000 1.124 283 F HN 0.549 nan 8.300 nan 0.000 0.472 284 I N 0.278 121.223 120.570 0.626 0.000 2.509 284 I HA 0.552 4.723 4.170 0.000 0.000 0.293 284 I C -0.600 175.636 176.117 0.197 0.000 1.020 284 I CA -1.151 60.344 61.300 0.326 0.000 1.088 284 I CB 1.745 39.712 38.000 -0.055 0.000 1.267 284 I HN 0.496 nan 8.210 nan 0.000 0.430 285 Q N 3.000 122.607 119.800 -0.322 0.000 2.395 285 Q HA 0.133 4.473 4.340 0.000 0.000 0.271 285 Q C 0.241 176.123 176.000 -0.197 0.000 1.026 285 Q CA 0.384 55.762 55.803 -0.709 0.000 0.900 285 Q CB 0.896 29.140 28.738 -0.822 0.000 1.266 285 Q HN 0.827 nan 8.270 nan 0.000 0.430 286 S N 1.362 116.975 115.700 -0.145 0.000 2.600 286 S HA 0.321 4.791 4.470 0.000 0.000 0.265 286 S C 0.896 175.500 174.600 0.008 0.000 1.325 286 S CA 0.129 58.388 58.200 0.098 0.000 1.002 286 S CB 0.871 64.102 63.200 0.052 0.000 0.921 286 S HN 0.742 nan 8.310 nan 0.000 0.554 287 A N 2.460 125.320 122.820 0.066 0.000 1.865 287 A HA -0.140 4.181 4.320 0.000 0.000 0.217 287 A C 1.540 179.120 177.584 -0.008 0.000 1.191 287 A CA 2.209 54.265 52.037 0.031 0.000 0.623 287 A CB -1.294 17.734 19.000 0.047 0.000 0.826 287 A HN 0.974 nan 8.150 nan 0.000 0.444 288 D N -2.154 118.239 120.400 -0.012 0.000 2.371 288 D HA 0.257 4.897 4.640 0.000 0.000 0.221 288 D C 1.249 177.518 176.300 -0.053 0.000 0.986 288 D CA 1.121 55.104 54.000 -0.028 0.000 0.899 288 D CB -0.609 40.176 40.800 -0.026 0.000 0.902 288 D HN 0.887 nan 8.370 nan 0.000 0.530 289 G N -0.179 108.570 108.800 -0.085 0.000 2.184 289 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 289 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 289 G C 1.245 176.071 174.900 -0.123 0.000 0.975 289 G CA 1.170 46.189 45.100 -0.135 0.000 0.642 289 G HN 0.627 nan 8.290 nan 0.000 0.536 290 T N -2.345 112.155 114.554 -0.090 0.000 2.951 290 T HA 0.462 4.812 4.350 0.000 0.000 0.268 290 T C 1.425 176.085 174.700 -0.067 0.000 1.073 290 T CA 1.631 63.690 62.100 -0.069 0.000 1.134 290 T CB 0.431 69.262 68.868 -0.061 0.000 0.884 290 T HN 1.813 nan 8.240 nan 0.000 0.479 291 G N -1.089 107.647 108.800 -0.107 0.000 2.706 291 G HA2 0.516 4.476 3.960 0.000 0.000 0.307 291 G HA3 0.516 4.476 3.960 0.000 0.000 0.307 291 G C -2.043 172.802 174.900 -0.092 0.000 1.307 291 G CA -1.317 43.756 45.100 -0.045 0.000 0.790 291 G HN 0.258 nan 8.290 nan 0.000 0.503 292 W N -1.501 119.741 121.300 -0.097 0.000 2.850 292 W HA 0.791 5.451 4.660 0.000 0.000 0.349 292 W C -1.172 175.327 176.519 -0.033 0.000 1.133 292 W CA -0.657 56.717 57.345 0.048 0.000 1.117 292 W CB 1.486 31.044 29.460 0.163 0.000 1.442 292 W HN 0.440 nan 8.180 nan 0.000 0.575 293 Y N 0.298 120.898 120.300 0.500 0.000 2.499 293 Y HA 0.404 4.954 4.550 0.000 0.000 0.347 293 Y C -1.060 175.113 175.900 0.455 0.000 0.987 293 Y CA -1.310 57.028 58.100 0.397 0.000 1.044 293 Y CB 2.003 40.657 38.460 0.323 0.000 1.245 293 Y HN 0.281 nan 8.280 nan 0.000 0.461 294 Y N 3.047 123.583 120.300 0.393 0.000 2.376 294 Y HA 0.681 5.232 4.550 0.000 0.000 0.340 294 Y C -1.772 174.133 175.900 0.008 0.000 0.965 294 Y CA -1.363 56.735 58.100 -0.004 0.000 1.078 294 Y CB 0.990 39.305 38.460 -0.241 0.000 1.193 294 Y HN 0.523 nan 8.280 nan 0.000 0.452 295 L N 7.100 127.781 121.223 -0.903 0.000 2.287 295 L HA 0.458 4.799 4.340 0.000 0.000 0.287 295 L C -0.081 176.108 176.870 -1.134 0.000 1.022 295 L CA -0.724 53.709 54.840 -0.679 0.000 0.814 295 L CB 1.227 43.087 42.059 -0.332 0.000 1.217 295 L HN 0.604 nan 8.230 nan 0.000 0.420 296 K N 4.160 124.145 120.400 -0.692 0.000 2.187 296 K HA 0.120 4.441 4.320 0.000 0.000 0.247 296 K C -1.458 174.974 176.600 -0.280 0.000 1.019 296 K CA -1.321 54.721 56.287 -0.408 0.000 0.893 296 K CB 0.352 32.753 32.500 -0.165 0.000 1.025 296 K HN 0.329 nan 8.250 nan 0.000 0.500 297 P HA -0.179 nan 4.420 nan 0.000 0.226 297 P C 0.116 177.350 177.300 -0.109 0.000 1.146 297 P CA 1.378 64.421 63.100 -0.095 0.000 0.773 297 P CB 0.090 31.767 31.700 -0.037 0.000 0.772 298 D N -1.811 118.507 120.400 -0.136 0.000 2.368 298 D HA 0.105 4.745 4.640 0.000 0.000 0.218 298 D C 1.447 177.646 176.300 -0.167 0.000 1.112 298 D CA 0.267 54.171 54.000 -0.160 0.000 0.834 298 D CB -0.404 40.306 40.800 -0.150 0.000 0.953 298 D HN 0.211 nan 8.370 nan 0.000 0.505 299 G N 0.894 109.602 108.800 -0.155 0.000 2.320 299 G HA2 -0.320 3.640 3.960 0.000 0.000 0.242 299 G HA3 -0.320 3.640 3.960 0.000 0.000 0.242 299 G C 0.639 175.384 174.900 -0.258 0.000 1.033 299 G CA 0.506 45.557 45.100 -0.081 0.000 0.620 299 G HN 0.729 nan 8.290 nan 0.000 0.517 300 T N 0.095 114.383 114.554 -0.442 0.000 2.940 300 T HA 0.486 4.837 4.350 0.000 0.000 0.309 300 T C 0.387 174.913 174.700 -0.290 0.000 1.056 300 T CA 0.154 61.887 62.100 -0.612 0.000 1.137 300 T CB 2.146 70.765 68.868 -0.415 0.000 0.976 300 T HN 1.212 nan 8.240 nan 0.000 0.547 301 L N 2.808 123.941 121.223 -0.149 0.000 2.313 301 L HA 0.566 4.906 4.340 0.000 0.000 0.282 301 L C 0.392 177.311 176.870 0.080 0.000 1.092 301 L CA -0.410 54.471 54.840 0.070 0.000 0.831 301 L CB -0.253 41.964 42.059 0.264 0.000 1.159 301 L HN 0.938 nan 8.230 nan 0.000 0.442 302 A N 4.166 127.052 122.820 0.110 0.000 2.451 302 A HA 0.438 4.758 4.320 0.000 0.000 0.266 302 A C -0.396 177.374 177.584 0.311 0.000 1.119 302 A CA -0.359 51.742 52.037 0.107 0.000 0.786 302 A CB -0.520 18.442 19.000 -0.064 0.000 1.061 302 A HN 0.842 nan 8.150 nan 0.000 0.503 303 D N 1.368 121.910 120.400 0.236 0.000 2.332 303 D HA 0.320 4.960 4.640 0.000 0.000 0.252 303 D C 1.158 177.672 176.300 0.356 0.000 1.050 303 D CA -0.885 53.278 54.000 0.273 0.000 0.970 303 D CB 0.577 41.475 40.800 0.164 0.000 1.141 303 D HN 0.474 nan 8.370 nan 0.000 0.485 304 R N 0.288 120.948 120.500 0.267 0.000 2.191 304 R HA -0.207 4.133 4.340 0.000 0.000 0.248 304 R C -0.838 175.617 176.300 0.259 0.000 1.127 304 R CA 2.283 58.525 56.100 0.236 0.000 0.943 304 R CB -1.542 28.803 30.300 0.075 0.000 0.891 304 R HN 0.416 nan 8.270 nan 0.000 0.439 305 P HA -0.166 nan 4.420 nan 0.000 0.218 305 P C 0.129 177.487 177.300 0.097 0.000 1.146 305 P CA 1.637 64.800 63.100 0.104 0.000 0.820 305 P CB -0.066 31.675 31.700 0.068 0.000 0.778 306 E N -2.454 117.807 120.200 0.101 0.000 2.478 306 E HA 0.026 4.376 4.350 0.000 0.000 0.194 306 E C 0.081 176.625 176.600 -0.093 0.000 1.045 306 E CA -0.084 56.302 56.400 -0.023 0.000 0.868 306 E CB -0.122 29.516 29.700 -0.103 0.000 0.885 306 E HN 0.280 nan 8.360 nan 0.000 0.505 307 F N 0.725 120.685 119.950 0.017 0.000 2.385 307 F HA 0.234 4.761 4.527 0.000 0.000 0.336 307 F C 0.431 176.230 175.800 -0.003 0.000 1.100 307 F CA -0.057 57.947 58.000 0.007 0.000 1.116 307 F CB 1.674 40.681 39.000 0.011 0.000 1.166 307 F HN -0.368 nan 8.300 nan 0.000 0.511 308 T N 2.591 117.246 114.554 0.169 0.000 3.089 308 T HA 0.302 4.652 4.350 0.000 0.000 0.340 308 T C -0.922 173.832 174.700 0.090 0.000 1.008 308 T CA -0.530 61.626 62.100 0.094 0.000 1.096 308 T CB 0.721 69.611 68.868 0.036 0.000 1.024 308 T HN 0.201 nan 8.240 nan 0.000 0.477 309 V N 4.357 124.323 119.914 0.086 0.000 2.353 309 V HA 0.234 4.355 4.120 0.000 0.000 0.264 309 V C 0.689 176.795 176.094 0.020 0.000 1.049 309 V CA -0.823 61.510 62.300 0.054 0.000 0.896 309 V CB 0.338 32.181 31.823 0.032 0.000 1.025 309 V HN 0.695 nan 8.190 nan 0.000 0.475 310 E N 7.629 127.835 120.200 0.010 0.000 2.418 310 E HA 0.075 4.425 4.350 0.000 0.000 0.261 310 E C -1.207 175.388 176.600 -0.008 0.000 1.070 310 E CA -1.743 54.657 56.400 -0.001 0.000 0.931 310 E CB 0.419 30.115 29.700 -0.006 0.000 0.954 310 E HN 0.367 nan 8.360 nan 0.000 0.439 311 P HA -0.209 nan 4.420 nan 0.000 0.217 311 P C 0.562 177.851 177.300 -0.017 0.000 1.148 311 P CA 1.496 64.588 63.100 -0.013 0.000 0.834 311 P CB 0.226 31.919 31.700 -0.011 0.000 0.783 312 D N -1.795 118.594 120.400 -0.019 0.000 2.340 312 D HA 0.086 4.727 4.640 0.000 0.000 0.220 312 D C 1.458 177.740 176.300 -0.030 0.000 1.039 312 D CA 0.692 54.678 54.000 -0.023 0.000 0.866 312 D CB -0.560 40.227 40.800 -0.022 0.000 0.913 312 D HN 0.321 nan 8.370 nan 0.000 0.523 313 G N 0.198 108.981 108.800 -0.029 0.000 2.184 313 G HA2 -0.231 3.730 3.960 0.000 0.000 0.206 313 G HA3 -0.231 3.730 3.960 0.000 0.000 0.206 313 G C -0.082 174.795 174.900 -0.038 0.000 0.995 313 G CA -0.044 45.033 45.100 -0.038 0.000 0.651 313 G HN 0.414 nan 8.290 nan 0.000 0.511 314 L N 2.618 123.823 121.223 -0.030 0.000 2.500 314 L HA 0.526 4.866 4.340 0.000 0.000 0.272 314 L C 0.631 177.495 176.870 -0.010 0.000 1.149 314 L CA -0.191 54.632 54.840 -0.028 0.000 0.897 314 L CB 0.030 42.075 42.059 -0.024 0.000 1.178 314 L HN 0.206 nan 8.230 nan 0.000 0.473 315 I N 5.254 125.820 120.570 -0.006 0.000 2.337 315 I HA 0.233 4.403 4.170 0.000 0.000 0.291 315 I C 0.400 176.524 176.117 0.011 0.000 1.046 315 I CA -0.213 61.113 61.300 0.045 0.000 1.324 315 I CB 0.584 38.633 38.000 0.082 0.000 1.409 315 I HN 0.699 nan 8.210 nan 0.000 0.494 316 T N 3.346 117.907 114.554 0.011 0.000 2.863 316 T HA 0.751 5.101 4.350 0.000 0.000 0.285 316 T C -0.536 174.088 174.700 -0.127 0.000 1.009 316 T CA -0.739 61.327 62.100 -0.057 0.000 0.989 316 T CB 2.035 70.881 68.868 -0.037 0.000 1.004 316 T HN 0.192 nan 8.240 nan 0.000 0.455 317 V N 3.309 123.097 119.914 -0.210 0.000 2.735 317 V HA 0.748 4.869 4.120 0.000 0.000 0.310 317 V C -0.119 175.873 176.094 -0.169 0.000 1.061 317 V CA -0.943 61.175 62.300 -0.305 0.000 0.913 317 V CB 1.926 33.492 31.823 -0.428 0.000 1.005 317 V HN 1.190 nan 8.190 nan 0.000 0.428 318 K N 0.000 120.311 120.400 -0.148 0.000 2.780 318 K HA 0.000 4.320 4.320 0.000 0.000 0.191 318 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 318 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543