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 3jv6_1_F DATA FIRST_RESID 225 DATA SEQUENCE ASNLKISRMD KTAGSVRGGD EVYLLCDKVQ KDDIEVRFYE DDENGWQAFG DATA SEQUENCE DFSPTDVHKQ YAIVFRTPPY HKMKIERPVT VFLQLKRKRG GDVSDSKQFT DATA SEQUENCE YYPVV 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.585 177.584 0.001 0.000 1.274 225 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 225 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 226 S N 2.513 118.214 115.700 0.003 0.000 2.563 226 S HA 0.177 4.646 4.470 -0.001 0.000 0.294 226 S C -0.057 174.546 174.600 0.006 0.000 1.279 226 S CA -0.122 58.083 58.200 0.009 0.000 1.069 226 S CB -0.380 62.825 63.200 0.009 0.000 0.828 226 S HN 0.465 nan 8.310 nan 0.000 0.497 227 N N 2.496 121.203 118.700 0.011 0.000 2.529 227 N HA 0.227 4.966 4.740 -0.001 0.000 0.278 227 N C -0.371 175.147 175.510 0.013 0.000 1.146 227 N CA -0.242 52.813 53.050 0.009 0.000 0.980 227 N CB 0.665 39.157 38.487 0.009 0.000 1.124 227 N HN 0.478 nan 8.380 nan 0.000 0.458 228 L N 1.698 122.925 121.223 0.007 0.000 2.319 228 L HA 0.316 4.656 4.340 -0.001 0.000 0.280 228 L C 0.718 177.597 176.870 0.014 0.000 1.099 228 L CA 0.017 54.862 54.840 0.009 0.000 0.828 228 L CB 0.355 42.415 42.059 0.001 0.000 1.150 228 L HN 0.360 nan 8.230 nan 0.000 0.442 229 K N 4.414 124.829 120.400 0.026 0.000 2.468 229 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 229 K C -1.335 175.289 176.600 0.040 0.000 0.932 229 K CA -0.647 55.659 56.287 0.031 0.000 0.794 229 K CB 2.061 34.584 32.500 0.038 0.000 1.241 229 K HN 0.535 nan 8.250 nan 0.000 0.428 230 I N 3.966 124.557 120.570 0.035 0.000 2.307 230 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 230 I C 0.887 177.034 176.117 0.051 0.000 1.054 230 I CA -0.288 61.039 61.300 0.045 0.000 1.218 230 I CB 1.633 39.654 38.000 0.035 0.000 1.398 230 I HN 0.735 nan 8.210 nan 0.000 0.475 231 S N 5.698 121.436 115.700 0.063 0.000 2.335 231 S HA 0.097 4.566 4.470 -0.001 0.000 0.216 231 S C 0.870 175.504 174.600 0.056 0.000 1.032 231 S CA 1.053 59.287 58.200 0.057 0.000 1.000 231 S CB 0.143 63.380 63.200 0.063 0.000 0.928 231 S HN 0.584 nan 8.310 nan 0.000 0.434 232 R N -0.923 119.618 120.500 0.068 0.000 2.855 232 R HA 0.633 4.973 4.340 -0.001 0.000 0.266 232 R C -1.274 175.077 176.300 0.085 0.000 1.034 232 R CA -0.476 55.664 56.100 0.067 0.000 0.944 232 R CB 1.600 31.935 30.300 0.059 0.000 1.219 232 R HN 0.168 nan 8.270 nan 0.000 0.474 233 M N 2.036 121.684 119.600 0.081 0.000 2.122 233 M HA 0.081 4.560 4.480 -0.001 0.000 0.269 233 M C 0.288 176.640 176.300 0.086 0.000 0.954 233 M CA -0.293 55.068 55.300 0.101 0.000 0.998 233 M CB 1.486 34.154 32.600 0.114 0.000 1.755 233 M HN 0.750 nan 8.290 nan 0.000 0.459 234 D N 3.698 124.154 120.400 0.094 0.000 2.968 234 D HA -0.239 4.401 4.640 -0.001 0.000 0.215 234 D C -0.036 176.293 176.300 0.049 0.000 1.086 234 D CA 2.221 56.260 54.000 0.065 0.000 0.891 234 D CB 0.356 41.225 40.800 0.115 0.000 1.019 234 D HN 0.725 nan 8.370 nan 0.000 0.494 235 K N -2.374 118.072 120.400 0.077 0.000 2.509 235 K HA 0.504 4.824 4.320 -0.001 0.000 0.266 235 K C -0.613 176.069 176.600 0.137 0.000 0.987 235 K CA -0.545 55.791 56.287 0.080 0.000 0.868 235 K CB 1.893 34.440 32.500 0.079 0.000 1.421 235 K HN -0.022 nan 8.250 nan 0.000 0.444 236 T N -1.967 112.621 114.554 0.057 0.000 3.487 236 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 236 T C -0.427 173.971 174.700 -0.504 0.000 1.004 236 T CA -0.194 61.910 62.100 0.006 0.000 0.977 236 T CB 0.226 69.089 68.868 -0.008 0.000 1.180 236 T HN 0.814 nan 8.240 nan 0.000 0.490 237 A N -0.444 122.008 122.820 -0.613 0.000 2.599 237 A HA 0.955 5.275 4.320 -0.001 0.000 0.294 237 A C -0.305 177.035 177.584 -0.405 0.000 1.055 237 A CA -0.353 51.104 52.037 -0.968 0.000 0.683 237 A CB 1.143 19.899 19.000 -0.406 0.000 1.278 237 A HN 1.089 nan 8.150 nan 0.000 0.412 238 G N -0.326 108.292 108.800 -0.304 0.000 2.550 238 G HA2 0.710 4.670 3.960 -0.001 0.000 0.293 238 G HA3 0.710 4.670 3.960 -0.001 0.000 0.293 238 G C -0.189 174.858 174.900 0.244 0.000 1.402 238 G CA 0.314 45.520 45.100 0.177 0.000 0.784 238 G HN 1.975 nan 8.290 nan 0.000 0.482 239 S N -0.933 114.931 115.700 0.273 0.000 2.584 239 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 239 S C 1.381 176.177 174.600 0.328 0.000 1.346 239 S CA 0.098 58.444 58.200 0.244 0.000 1.018 239 S CB 1.473 64.772 63.200 0.164 0.000 0.899 239 S HN 0.936 nan 8.310 nan 0.000 0.542 240 V N 1.668 121.684 119.914 0.170 0.000 2.626 240 V HA -0.064 4.056 4.120 -0.001 0.000 0.252 240 V C 2.749 178.828 176.094 -0.026 0.000 1.067 240 V CA 1.739 64.028 62.300 -0.017 0.000 1.081 240 V CB -0.981 30.785 31.823 -0.094 0.000 0.686 240 V HN 0.877 nan 8.190 nan 0.000 0.468 241 R N -0.137 120.396 120.500 0.055 0.000 2.280 241 R HA 0.125 4.465 4.340 -0.001 0.000 0.207 241 R C 1.308 177.665 176.300 0.094 0.000 1.043 241 R CA 0.628 56.758 56.100 0.051 0.000 1.006 241 R CB -0.298 30.033 30.300 0.053 0.000 0.885 241 R HN 0.601 nan 8.270 nan 0.000 0.467 242 G N -1.462 107.446 108.800 0.180 0.000 2.740 242 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.250 242 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.250 242 G C 0.537 175.521 174.900 0.140 0.000 1.358 242 G CA -0.147 45.084 45.100 0.219 0.000 0.897 242 G HN 0.591 nan 8.290 nan 0.000 0.567 243 G N -1.901 106.964 108.800 0.109 0.000 2.176 243 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.232 243 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.232 243 G C 0.109 175.055 174.900 0.076 0.000 0.986 243 G CA 0.997 46.148 45.100 0.086 0.000 0.643 243 G HN 1.416 nan 8.290 nan 0.000 0.522 244 D N 1.276 121.731 120.400 0.091 0.000 2.383 244 D HA 0.261 4.900 4.640 -0.001 0.000 0.252 244 D C 0.493 176.797 176.300 0.007 0.000 1.166 244 D CA 0.125 54.174 54.000 0.081 0.000 0.879 244 D CB 1.305 42.197 40.800 0.152 0.000 1.164 244 D HN 0.545 nan 8.370 nan 0.000 0.462 245 E N 1.556 121.759 120.200 0.004 0.000 2.344 245 E HA 0.225 4.575 4.350 -0.001 0.000 0.270 245 E C -1.109 175.433 176.600 -0.096 0.000 1.021 245 E CA -0.390 55.979 56.400 -0.052 0.000 0.887 245 E CB 0.819 30.536 29.700 0.028 0.000 0.997 245 E HN 0.113 nan 8.360 nan 0.000 0.429 246 V N 5.197 124.905 119.914 -0.343 0.000 2.656 246 V HA 0.230 4.350 4.120 -0.001 0.000 0.307 246 V C -1.177 174.757 176.094 -0.266 0.000 1.051 246 V CA -0.825 61.263 62.300 -0.353 0.000 0.893 246 V CB 1.331 32.695 31.823 -0.765 0.000 0.999 246 V HN 0.601 nan 8.190 nan 0.000 0.426 247 Y N 4.494 124.691 120.300 -0.171 0.000 2.353 247 Y HA 0.625 5.175 4.550 -0.001 0.000 0.340 247 Y C -0.060 175.837 175.900 -0.006 0.000 0.972 247 Y CA -0.416 57.644 58.100 -0.067 0.000 1.157 247 Y CB 1.613 40.055 38.460 -0.029 0.000 1.157 247 Y HN 0.541 nan 8.280 nan 0.000 0.495 248 L N 5.481 126.794 121.223 0.149 0.000 2.333 248 L HA 0.617 4.957 4.340 -0.001 0.000 0.280 248 L C -1.572 175.387 176.870 0.148 0.000 1.004 248 L CA -0.619 54.325 54.840 0.173 0.000 0.820 248 L CB 0.908 43.124 42.059 0.261 0.000 1.247 248 L HN 0.541 nan 8.230 nan 0.000 0.416 249 L N 5.484 126.791 121.223 0.140 0.000 2.309 249 L HA 0.645 4.985 4.340 -0.001 0.000 0.282 249 L C -0.265 176.678 176.870 0.122 0.000 1.036 249 L CA -0.600 54.324 54.840 0.139 0.000 0.806 249 L CB 1.465 43.599 42.059 0.125 0.000 1.220 249 L HN 0.854 nan 8.230 nan 0.000 0.429 250 C N -0.883 118.504 119.300 0.144 0.000 3.314 250 C HA 0.512 4.972 4.460 -0.001 0.000 0.344 250 C C -0.754 174.357 174.990 0.201 0.000 1.461 250 C CA -1.066 58.029 59.018 0.127 0.000 1.249 250 C CB 1.801 29.586 27.740 0.076 0.000 1.632 250 C HN 0.683 nan 8.230 nan 0.000 0.452 251 D N 0.708 121.201 120.400 0.156 0.000 2.329 251 D HA 0.203 4.842 4.640 -0.001 0.000 0.246 251 D C -0.293 176.054 176.300 0.078 0.000 1.111 251 D CA 0.098 54.228 54.000 0.218 0.000 0.941 251 D CB 1.077 41.959 40.800 0.137 0.000 1.169 251 D HN 0.646 nan 8.370 nan 0.000 0.441 252 K N 1.157 121.558 120.400 0.003 0.000 2.392 252 K HA -0.090 4.230 4.320 -0.001 0.000 0.259 252 K C -0.243 176.228 176.600 -0.215 0.000 1.141 252 K CA 0.269 56.326 56.287 -0.384 0.000 1.208 252 K CB -0.281 32.101 32.500 -0.196 0.000 0.786 252 K HN 0.222 nan 8.250 nan 0.000 0.498 253 V N 1.017 120.782 119.914 -0.249 0.000 3.158 253 V HA 0.465 4.584 4.120 -0.001 0.000 0.315 253 V C -0.831 175.193 176.094 -0.117 0.000 1.148 253 V CA -1.035 61.192 62.300 -0.121 0.000 1.042 253 V CB 1.934 33.719 31.823 -0.064 0.000 1.101 253 V HN 0.681 nan 8.190 nan 0.000 0.448 254 Q N 0.687 120.455 119.800 -0.054 0.000 2.339 254 Q HA 0.336 4.676 4.340 -0.001 0.000 0.268 254 Q C 0.732 176.733 176.000 0.000 0.000 1.027 254 Q CA -0.549 55.231 55.803 -0.039 0.000 0.759 254 Q CB 2.162 30.880 28.738 -0.033 0.000 1.244 254 Q HN 0.913 nan 8.270 nan 0.000 0.464 255 K N 1.876 122.281 120.400 0.009 0.000 2.184 255 K HA -0.329 3.991 4.320 -0.001 0.000 0.210 255 K C 0.170 176.791 176.600 0.035 0.000 1.048 255 K CA 2.351 58.667 56.287 0.049 0.000 0.931 255 K CB 0.037 32.556 32.500 0.031 0.000 0.718 255 K HN 0.491 nan 8.250 nan 0.000 0.465 256 D N 0.209 120.609 120.400 -0.001 0.000 2.259 256 D HA -0.077 4.562 4.640 -0.001 0.000 0.216 256 D C 1.402 177.687 176.300 -0.026 0.000 0.961 256 D CA 1.092 55.075 54.000 -0.029 0.000 0.878 256 D CB -0.225 40.553 40.800 -0.036 0.000 1.009 256 D HN 0.346 nan 8.370 nan 0.000 0.490 257 D N 0.022 120.415 120.400 -0.011 0.000 2.348 257 D HA -0.047 4.592 4.640 -0.001 0.000 0.216 257 D C 0.371 176.681 176.300 0.017 0.000 0.970 257 D CA 0.043 54.038 54.000 -0.008 0.000 0.889 257 D CB 0.224 41.017 40.800 -0.012 0.000 0.912 257 D HN 0.040 nan 8.370 nan 0.000 0.524 258 I N 0.539 121.142 120.570 0.055 0.000 2.577 258 I HA 0.357 4.526 4.170 -0.001 0.000 0.305 258 I C -0.625 175.621 176.117 0.215 0.000 0.986 258 I CA -0.585 60.779 61.300 0.108 0.000 1.189 258 I CB 1.313 39.374 38.000 0.102 0.000 1.355 258 I HN 0.062 nan 8.210 nan 0.000 0.476 259 E N 4.579 124.909 120.200 0.217 0.000 2.412 259 E HA 0.581 4.930 4.350 -0.001 0.000 0.279 259 E C -1.858 174.865 176.600 0.204 0.000 0.984 259 E CA -1.007 55.591 56.400 0.329 0.000 0.788 259 E CB 1.798 31.649 29.700 0.251 0.000 1.277 259 E HN 0.223 nan 8.360 nan 0.000 0.455 260 V N 1.323 121.351 119.914 0.189 0.000 2.378 260 V HA 0.443 4.563 4.120 -0.001 0.000 0.288 260 V C -0.344 175.786 176.094 0.060 0.000 1.016 260 V CA -0.614 61.645 62.300 -0.069 0.000 0.840 260 V CB 1.192 32.678 31.823 -0.562 0.000 0.994 260 V HN 0.614 nan 8.190 nan 0.000 0.431 261 R N 4.237 124.712 120.500 -0.041 0.000 2.338 261 R HA 0.596 4.936 4.340 -0.001 0.000 0.317 261 R C -1.578 174.704 176.300 -0.030 0.000 0.968 261 R CA -0.446 55.516 56.100 -0.231 0.000 0.849 261 R CB 0.937 31.054 30.300 -0.305 0.000 1.128 261 R HN 0.455 nan 8.270 nan 0.000 0.448 262 F N 5.214 124.974 119.950 -0.316 0.000 2.422 262 F HA 0.463 4.989 4.527 -0.001 0.000 0.333 262 F C -0.257 175.417 175.800 -0.210 0.000 1.095 262 F CA -0.292 57.622 58.000 -0.143 0.000 1.038 262 F CB 1.258 40.260 39.000 0.003 0.000 1.156 262 F HN 0.511 nan 8.300 nan 0.000 0.483 263 Y N -0.891 119.476 120.300 0.111 0.000 2.779 263 Y HA 0.627 5.177 4.550 -0.001 0.000 0.340 263 Y C -1.949 174.210 175.900 0.431 0.000 1.252 263 Y CA -1.926 56.237 58.100 0.105 0.000 1.072 263 Y CB 1.096 39.525 38.460 -0.053 0.000 1.343 263 Y HN 0.558 nan 8.280 nan 0.000 0.450 264 E N 0.342 120.895 120.200 0.588 0.000 2.260 264 E HA 0.269 4.618 4.350 -0.001 0.000 0.266 264 E C -1.820 175.071 176.600 0.484 0.000 0.887 264 E CA -0.950 55.735 56.400 0.476 0.000 0.777 264 E CB 2.373 32.344 29.700 0.452 0.000 1.205 264 E HN 0.549 nan 8.360 nan 0.000 0.414 265 D N 4.124 124.820 120.400 0.494 0.000 2.545 265 D HA 0.044 4.684 4.640 -0.001 0.000 0.227 265 D C -0.813 175.628 176.300 0.236 0.000 1.150 265 D CA 0.348 54.561 54.000 0.355 0.000 1.046 265 D CB 0.050 41.055 40.800 0.341 0.000 1.098 265 D HN 0.601 nan 8.370 nan 0.000 0.502 266 D N 0.457 120.974 120.400 0.194 0.000 3.455 266 D HA 0.043 4.682 4.640 -0.001 0.000 0.320 266 D C 0.872 177.236 176.300 0.106 0.000 1.401 266 D CA -0.403 53.681 54.000 0.140 0.000 0.982 266 D CB 0.319 41.206 40.800 0.144 0.000 1.397 266 D HN 0.034 nan 8.370 nan 0.000 0.607 267 E N 0.295 120.546 120.200 0.086 0.000 2.017 267 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 267 E C 1.570 178.204 176.600 0.057 0.000 0.997 267 E CA 2.133 58.571 56.400 0.062 0.000 0.804 267 E CB -0.583 29.149 29.700 0.054 0.000 0.757 267 E HN 0.423 nan 8.360 nan 0.000 0.448 268 N N 0.010 118.744 118.700 0.057 0.000 2.096 268 N HA -0.156 4.583 4.740 -0.001 0.000 0.195 268 N C 1.143 176.683 175.510 0.051 0.000 1.017 268 N CA 1.757 54.822 53.050 0.026 0.000 0.870 268 N CB -0.604 37.861 38.487 -0.035 0.000 1.024 268 N HN 0.393 nan 8.380 nan 0.000 0.434 269 G N -0.737 108.121 108.800 0.096 0.000 2.258 269 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.274 269 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.274 269 G C -0.146 174.809 174.900 0.092 0.000 1.021 269 G CA 0.396 45.551 45.100 0.091 0.000 0.798 269 G HN 0.527 nan 8.290 nan 0.000 0.507 270 W N 1.006 122.263 121.300 -0.070 0.000 2.148 270 W HA 0.522 5.181 4.660 -0.001 0.000 0.347 270 W C 0.512 177.049 176.519 0.031 0.000 1.288 270 W CA 0.471 57.745 57.345 -0.119 0.000 1.252 270 W CB 0.495 29.743 29.460 -0.352 0.000 1.156 270 W HN 0.713 nan 8.180 nan 0.000 0.580 271 Q N 3.992 123.054 119.800 -1.230 0.000 2.426 271 Q HA 0.778 5.117 4.340 -0.001 0.000 0.278 271 Q C -1.845 173.400 176.000 -1.258 0.000 1.007 271 Q CA -1.089 54.015 55.803 -1.164 0.000 0.850 271 Q CB 1.606 30.041 28.738 -0.504 0.000 1.427 271 Q HN 0.731 nan 8.270 nan 0.000 0.391 272 A N 1.486 123.665 122.820 -1.069 0.000 2.567 272 A HA 0.926 5.245 4.320 -0.001 0.000 0.289 272 A C -1.881 175.355 177.584 -0.580 0.000 1.177 272 A CA -0.788 50.948 52.037 -0.502 0.000 0.694 272 A CB 1.415 20.310 19.000 -0.176 0.000 1.292 272 A HN 0.579 nan 8.150 nan 0.000 0.425 273 F N -0.484 119.436 119.950 -0.050 0.000 2.578 273 F HA 0.578 5.105 4.527 -0.001 0.000 0.311 273 F C 0.927 176.719 175.800 -0.013 0.000 1.094 273 F CA -0.309 57.697 58.000 0.010 0.000 0.923 273 F CB 2.325 41.332 39.000 0.012 0.000 1.230 273 F HN 0.801 nan 8.300 nan 0.000 0.450 274 G N 0.898 109.799 108.800 0.168 0.000 2.378 274 G HA2 0.277 4.236 3.960 -0.001 0.000 0.255 274 G HA3 0.277 4.236 3.960 -0.001 0.000 0.255 274 G C -1.144 173.973 174.900 0.363 0.000 1.270 274 G CA -0.220 44.948 45.100 0.114 0.000 0.876 274 G HN 0.647 nan 8.290 nan 0.000 0.521 275 D N 1.236 121.855 120.400 0.365 0.000 2.277 275 D HA 0.562 5.202 4.640 -0.001 0.000 0.249 275 D C -0.333 176.260 176.300 0.489 0.000 1.134 275 D CA -0.108 54.087 54.000 0.325 0.000 0.863 275 D CB 0.279 41.192 40.800 0.189 0.000 1.143 275 D HN 0.324 nan 8.370 nan 0.000 0.458 276 F N 0.833 120.837 119.950 0.090 0.000 2.725 276 F HA 0.410 4.936 4.527 -0.001 0.000 0.311 276 F C -1.165 174.659 175.800 0.040 0.000 1.121 276 F CA -1.292 56.758 58.000 0.083 0.000 0.978 276 F CB -0.009 39.069 39.000 0.129 0.000 1.274 276 F HN 0.186 nan 8.300 nan 0.000 0.440 277 S N 0.651 116.330 115.700 -0.034 0.000 2.713 277 S HA 0.659 5.129 4.470 -0.001 0.000 0.283 277 S C -2.413 172.153 174.600 -0.057 0.000 1.161 277 S CA -1.484 56.632 58.200 -0.141 0.000 0.999 277 S CB 1.839 65.014 63.200 -0.041 0.000 1.039 277 S HN 0.541 nan 8.310 nan 0.000 0.548 278 P HA -0.035 nan 4.420 nan 0.000 0.221 278 P C 0.999 178.343 177.300 0.072 0.000 1.145 278 P CA 1.181 64.284 63.100 0.005 0.000 0.795 278 P CB -0.320 31.361 31.700 -0.031 0.000 0.775 279 T N -2.444 112.149 114.554 0.066 0.000 3.023 279 T HA -0.038 4.312 4.350 -0.001 0.000 0.266 279 T C 0.955 175.725 174.700 0.117 0.000 1.093 279 T CA 0.833 62.981 62.100 0.080 0.000 1.129 279 T CB -0.485 68.417 68.868 0.057 0.000 0.899 279 T HN 0.142 nan 8.240 nan 0.000 0.491 280 D N 1.338 121.836 120.400 0.162 0.000 2.336 280 D HA 0.107 4.747 4.640 -0.001 0.000 0.229 280 D C -0.042 176.365 176.300 0.178 0.000 1.061 280 D CA 0.161 54.260 54.000 0.165 0.000 0.875 280 D CB 0.214 41.145 40.800 0.217 0.000 0.904 280 D HN 0.239 nan 8.370 nan 0.000 0.525 281 V N 1.891 121.926 119.914 0.200 0.000 2.270 281 V HA 0.017 4.136 4.120 -0.001 0.000 0.263 281 V C -0.186 175.994 176.094 0.143 0.000 1.066 281 V CA -0.687 61.710 62.300 0.161 0.000 0.857 281 V CB 0.361 32.288 31.823 0.174 0.000 1.099 281 V HN 0.094 nan 8.190 nan 0.000 0.476 282 H N 6.714 125.814 119.070 0.050 0.000 2.955 282 H HA 0.193 4.748 4.556 -0.001 0.000 0.290 282 H C 0.959 176.335 175.328 0.079 0.000 1.047 282 H CA -0.081 56.004 56.048 0.063 0.000 1.484 282 H CB 0.254 30.059 29.762 0.072 0.000 1.501 282 H HN 0.504 nan 8.280 nan 0.000 0.521 283 K N 4.711 124.917 120.400 -0.323 0.000 3.003 283 K HA -0.365 3.954 4.320 -0.001 0.000 0.257 283 K C 0.293 176.819 176.600 -0.124 0.000 0.958 283 K CA 1.334 57.477 56.287 -0.239 0.000 0.707 283 K CB -1.318 30.963 32.500 -0.365 0.000 1.279 283 K HN 1.030 nan 8.250 nan 0.000 0.479 284 Q N -3.834 115.859 119.800 -0.179 0.000 2.324 284 Q HA -0.273 4.067 4.340 -0.001 0.000 0.200 284 Q C 0.059 175.698 176.000 -0.602 0.000 0.645 284 Q CA 2.115 57.683 55.803 -0.391 0.000 1.377 284 Q CB -1.385 27.003 28.738 -0.584 0.000 1.486 284 Q HN 0.608 nan 8.270 nan 0.000 0.796 285 Y N -1.575 118.727 120.300 0.004 0.000 2.588 285 Y HA 0.650 5.200 4.550 -0.001 0.000 0.247 285 Y C 0.475 176.413 175.900 0.064 0.000 1.157 285 Y CA 0.287 58.405 58.100 0.030 0.000 1.215 285 Y CB 1.532 40.007 38.460 0.025 0.000 1.245 285 Y HN 0.223 nan 8.280 nan 0.000 0.534 286 A N 0.404 123.327 122.820 0.172 0.000 2.594 286 A HA 0.816 5.135 4.320 -0.001 0.000 0.295 286 A C -1.564 176.075 177.584 0.092 0.000 1.071 286 A CA -0.520 51.614 52.037 0.161 0.000 0.685 286 A CB 1.187 20.327 19.000 0.233 0.000 1.285 286 A HN 0.145 nan 8.150 nan 0.000 0.405 287 I N 1.495 122.089 120.570 0.040 0.000 2.512 287 I HA 0.396 4.566 4.170 -0.001 0.000 0.287 287 I C -0.988 175.103 176.117 -0.042 0.000 1.069 287 I CA -0.879 60.395 61.300 -0.044 0.000 1.056 287 I CB 2.230 40.112 38.000 -0.198 0.000 1.229 287 I HN 0.331 nan 8.210 nan 0.000 0.429 288 V N 7.086 126.925 119.914 -0.125 0.000 2.350 288 V HA 0.502 4.622 4.120 -0.001 0.000 0.276 288 V C -0.314 175.770 176.094 -0.018 0.000 1.028 288 V CA -0.409 61.723 62.300 -0.279 0.000 0.860 288 V CB 0.569 32.078 31.823 -0.523 0.000 0.990 288 V HN 0.608 nan 8.190 nan 0.000 0.453 289 F N 2.877 122.744 119.950 -0.138 0.000 2.790 289 F HA 0.852 5.379 4.527 -0.001 0.000 0.337 289 F C -0.457 175.356 175.800 0.023 0.000 1.163 289 F CA -1.739 56.250 58.000 -0.019 0.000 0.997 289 F CB 1.724 40.672 39.000 -0.087 0.000 1.437 289 F HN 0.141 nan 8.300 nan 0.000 0.512 290 R N 1.020 121.702 120.500 0.304 0.000 2.451 290 R HA 0.373 4.713 4.340 -0.001 0.000 0.307 290 R C -0.959 175.461 176.300 0.201 0.000 0.965 290 R CA -0.732 55.443 56.100 0.124 0.000 0.865 290 R CB 1.869 32.237 30.300 0.112 0.000 1.174 290 R HN 0.954 nan 8.270 nan 0.000 0.455 291 T N 1.484 116.062 114.554 0.039 0.000 2.923 291 T HA 0.081 4.431 4.350 -0.001 0.000 0.304 291 T C -1.811 172.828 174.700 -0.102 0.000 1.044 291 T CA -0.879 61.122 62.100 -0.164 0.000 1.141 291 T CB 0.465 69.168 68.868 -0.275 0.000 1.023 291 T HN 0.306 nan 8.240 nan 0.000 0.533 292 P HA 0.365 nan 4.420 nan 0.000 0.284 292 P C -2.611 174.764 177.300 0.125 0.000 1.258 292 P CA -2.257 60.833 63.100 -0.018 0.000 0.824 292 P CB 0.458 32.133 31.700 -0.042 0.000 1.038 293 P HA 0.029 nan 4.420 nan 0.000 0.272 293 P C -0.488 176.802 177.300 -0.017 0.000 1.223 293 P CA 0.074 63.203 63.100 0.049 0.000 0.784 293 P CB 0.368 32.088 31.700 0.034 0.000 0.923 294 Y N 2.633 122.557 120.300 -0.627 0.000 2.379 294 Y HA -0.015 4.534 4.550 -0.001 0.000 0.337 294 Y C 2.401 177.935 175.900 -0.609 0.000 1.238 294 Y CA 0.170 57.717 58.100 -0.921 0.000 1.405 294 Y CB 0.390 38.054 38.460 -1.326 0.000 1.310 294 Y HN 0.490 nan 8.280 nan 0.000 0.569 295 H N 2.277 120.429 119.070 -1.529 0.000 2.489 295 H HA -0.016 4.540 4.556 -0.001 0.000 0.293 295 H C -0.256 174.743 175.328 -0.549 0.000 1.066 295 H CA 1.040 56.541 56.048 -0.912 0.000 1.305 295 H CB 0.205 29.307 29.762 -1.099 0.000 1.386 295 H HN 0.374 nan 8.280 nan 0.000 0.551 296 K N 0.413 120.225 120.400 -0.980 0.000 2.323 296 K HA 0.195 4.515 4.320 -0.001 0.000 0.259 296 K C 0.520 177.024 176.600 -0.160 0.000 0.947 296 K CA -0.689 55.340 56.287 -0.428 0.000 0.819 296 K CB 1.382 33.637 32.500 -0.409 0.000 1.109 296 K HN -0.063 nan 8.250 nan 0.000 0.429 297 M N 1.957 121.484 119.600 -0.122 0.000 2.435 297 M HA 0.057 4.537 4.480 -0.001 0.000 0.265 297 M C 0.651 176.914 176.300 -0.062 0.000 1.104 297 M CA 0.934 56.185 55.300 -0.081 0.000 1.140 297 M CB -0.065 32.500 32.600 -0.058 0.000 1.372 297 M HN 0.385 nan 8.290 nan 0.000 0.456 298 K N 2.238 122.603 120.400 -0.059 0.000 2.862 298 K HA 0.278 4.597 4.320 -0.001 0.000 0.229 298 K C 0.274 176.845 176.600 -0.048 0.000 1.107 298 K CA -0.127 56.134 56.287 -0.044 0.000 1.222 298 K CB -0.985 31.494 32.500 -0.034 0.000 1.067 298 K HN 0.484 nan 8.250 nan 0.000 0.464 299 I N -2.695 117.836 120.570 -0.066 0.000 2.882 299 I HA 0.034 4.203 4.170 -0.001 0.000 0.286 299 I C 0.717 176.804 176.117 -0.050 0.000 1.139 299 I CA -0.042 61.214 61.300 -0.074 0.000 1.379 299 I CB 0.851 38.767 38.000 -0.141 0.000 1.410 299 I HN 0.054 nan 8.210 nan 0.000 0.594 300 E N 2.559 122.734 120.200 -0.042 0.000 2.330 300 E HA 0.115 4.465 4.350 -0.001 0.000 0.200 300 E C -0.211 176.379 176.600 -0.018 0.000 0.922 300 E CA -0.060 56.325 56.400 -0.024 0.000 0.935 300 E CB 0.335 30.024 29.700 -0.019 0.000 0.917 300 E HN 0.618 nan 8.360 nan 0.000 0.491 301 R N 1.366 121.848 120.500 -0.030 0.000 2.711 301 R HA 0.432 4.771 4.340 -0.001 0.000 0.284 301 R C -2.963 173.311 176.300 -0.044 0.000 0.968 301 R CA -2.851 53.238 56.100 -0.018 0.000 0.924 301 R CB -0.413 29.875 30.300 -0.021 0.000 1.162 301 R HN -0.272 nan 8.270 nan 0.000 0.465 302 P HA -0.033 nan 4.420 nan 0.000 0.250 302 P C -0.362 176.820 177.300 -0.195 0.000 1.161 302 P CA 0.216 63.260 63.100 -0.093 0.000 0.863 302 P CB 0.149 31.862 31.700 0.022 0.000 0.827 303 V N 4.583 124.339 119.914 -0.264 0.000 2.583 303 V HA 0.205 4.324 4.120 -0.001 0.000 0.287 303 V C 0.787 176.716 176.094 -0.275 0.000 1.051 303 V CA 0.239 62.367 62.300 -0.288 0.000 1.010 303 V CB 1.187 32.702 31.823 -0.513 0.000 0.988 303 V HN 0.395 nan 8.190 nan 0.000 0.478 304 T N 4.614 119.033 114.554 -0.224 0.000 2.823 304 T HA 0.691 5.041 4.350 -0.001 0.000 0.279 304 T C -0.244 174.321 174.700 -0.225 0.000 0.998 304 T CA -0.409 61.541 62.100 -0.251 0.000 0.994 304 T CB 1.639 70.343 68.868 -0.274 0.000 0.960 304 T HN 0.755 nan 8.240 nan 0.000 0.448 305 V N -0.109 119.690 119.914 -0.191 0.000 3.156 305 V HA 0.868 4.988 4.120 -0.001 0.000 0.311 305 V C -1.375 174.458 176.094 -0.434 0.000 1.208 305 V CA -1.273 60.904 62.300 -0.205 0.000 1.063 305 V CB 1.395 33.398 31.823 0.301 0.000 1.098 305 V HN 0.653 nan 8.190 nan 0.000 0.452 306 F N 1.321 121.109 119.950 -0.270 0.000 2.497 306 F HA 0.887 5.414 4.527 -0.001 0.000 0.331 306 F C 0.050 175.467 175.800 -0.639 0.000 1.060 306 F CA -0.766 56.952 58.000 -0.470 0.000 0.989 306 F CB 1.770 40.368 39.000 -0.669 0.000 1.245 306 F HN 0.804 nan 8.300 nan 0.000 0.486 307 L N 0.876 121.911 121.223 -0.313 0.000 2.466 307 L HA 0.791 5.131 4.340 -0.001 0.000 0.258 307 L C -1.773 174.995 176.870 -0.170 0.000 0.973 307 L CA -0.836 53.704 54.840 -0.500 0.000 0.826 307 L CB 2.530 43.883 42.059 -1.178 0.000 1.372 307 L HN 0.831 nan 8.230 nan 0.000 0.409 308 Q N 2.342 122.096 119.800 -0.077 0.000 2.391 308 Q HA 0.584 4.924 4.340 -0.001 0.000 0.279 308 Q C -1.845 174.133 176.000 -0.037 0.000 1.028 308 Q CA -1.043 54.754 55.803 -0.010 0.000 0.836 308 Q CB 2.550 31.341 28.738 0.089 0.000 1.414 308 Q HN 0.761 nan 8.270 nan 0.000 0.397 309 L N 1.965 123.169 121.223 -0.032 0.000 2.380 309 L HA 0.487 4.827 4.340 -0.001 0.000 0.273 309 L C -0.192 176.680 176.870 0.003 0.000 1.138 309 L CA -0.113 54.713 54.840 -0.024 0.000 0.832 309 L CB 0.864 42.911 42.059 -0.021 0.000 1.124 309 L HN 0.728 nan 8.230 nan 0.000 0.454 310 K N 3.540 123.957 120.400 0.029 0.000 2.498 310 K HA 0.490 4.810 4.320 -0.001 0.000 0.254 310 K C -1.116 175.511 176.600 0.045 0.000 0.933 310 K CA -0.838 55.470 56.287 0.035 0.000 0.806 310 K CB 1.915 34.446 32.500 0.053 0.000 1.301 310 K HN 0.529 nan 8.250 nan 0.000 0.432 311 R N 2.553 123.067 120.500 0.023 0.000 2.500 311 R HA 0.267 4.606 4.340 -0.001 0.000 0.275 311 R C 0.519 176.825 176.300 0.010 0.000 1.051 311 R CA -0.681 55.428 56.100 0.015 0.000 1.088 311 R CB 0.945 31.245 30.300 0.001 0.000 1.063 311 R HN 0.587 nan 8.270 nan 0.000 0.511 312 K N 1.192 121.591 120.400 -0.002 0.000 2.211 312 K HA -0.052 4.267 4.320 -0.001 0.000 0.201 312 K C 2.002 178.588 176.600 -0.024 0.000 1.052 312 K CA 0.604 56.879 56.287 -0.020 0.000 0.973 312 K CB 0.149 32.624 32.500 -0.041 0.000 0.766 312 K HN 0.336 nan 8.250 nan 0.000 0.466 313 R N 1.054 121.542 120.500 -0.020 0.000 2.056 313 R HA -0.058 4.282 4.340 -0.001 0.000 0.227 313 R C 2.186 178.475 176.300 -0.018 0.000 1.149 313 R CA 2.052 58.139 56.100 -0.021 0.000 0.937 313 R CB -0.937 29.351 30.300 -0.019 0.000 0.835 313 R HN 0.188 nan 8.270 nan 0.000 0.430 314 G N -2.167 106.624 108.800 -0.015 0.000 2.411 314 G HA2 0.158 4.118 3.960 -0.001 0.000 0.213 314 G HA3 0.158 4.118 3.960 -0.001 0.000 0.213 314 G C 1.005 175.895 174.900 -0.017 0.000 1.166 314 G CA 0.642 45.732 45.100 -0.015 0.000 0.802 314 G HN 0.750 nan 8.290 nan 0.000 0.533 315 G N -0.182 108.609 108.800 -0.014 0.000 2.179 315 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.220 315 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.220 315 G C -0.061 174.826 174.900 -0.021 0.000 0.990 315 G CA 0.225 45.315 45.100 -0.016 0.000 0.646 315 G HN 0.519 nan 8.290 nan 0.000 0.517 316 D N -0.137 120.253 120.400 -0.017 0.000 2.362 316 D HA 0.507 5.147 4.640 -0.001 0.000 0.238 316 D C 1.019 177.308 176.300 -0.018 0.000 1.212 316 D CA 0.899 54.887 54.000 -0.019 0.000 0.902 316 D CB 1.634 42.426 40.800 -0.014 0.000 1.180 316 D HN 1.146 nan 8.370 nan 0.000 0.445 317 V N -2.971 116.930 119.914 -0.022 0.000 3.080 317 V HA 0.842 4.962 4.120 -0.001 0.000 0.311 317 V C -0.868 175.217 176.094 -0.015 0.000 1.389 317 V CA -0.839 61.449 62.300 -0.020 0.000 1.049 317 V CB 1.638 33.440 31.823 -0.035 0.000 1.078 317 V HN 0.662 nan 8.190 nan 0.000 0.468 318 S N -0.740 114.953 115.700 -0.011 0.000 2.566 318 S HA 0.552 5.022 4.470 -0.001 0.000 0.298 318 S C -0.820 173.774 174.600 -0.011 0.000 1.083 318 S CA -0.671 57.525 58.200 -0.007 0.000 0.978 318 S CB 1.516 64.716 63.200 -0.001 0.000 1.073 318 S HN 0.834 nan 8.310 nan 0.000 0.491 319 D N 3.214 123.607 120.400 -0.012 0.000 2.479 319 D HA 0.085 4.725 4.640 -0.001 0.000 0.257 319 D C 0.748 177.039 176.300 -0.016 0.000 1.230 319 D CA 0.609 54.596 54.000 -0.022 0.000 0.912 319 D CB 0.463 41.254 40.800 -0.016 0.000 1.130 319 D HN 0.719 nan 8.370 nan 0.000 0.515 320 S N 3.067 118.751 115.700 -0.027 0.000 2.569 320 S HA 0.105 4.575 4.470 -0.001 0.000 0.274 320 S C 0.383 175.002 174.600 0.032 0.000 1.353 320 S CA -0.228 57.971 58.200 -0.001 0.000 1.023 320 S CB 1.732 64.933 63.200 0.001 0.000 0.876 320 S HN 0.242 nan 8.310 nan 0.000 0.540 321 K N 0.942 121.379 120.400 0.062 0.000 2.316 321 K HA 0.454 4.774 4.320 -0.001 0.000 0.234 321 K C -0.259 176.426 176.600 0.143 0.000 1.054 321 K CA -0.722 55.619 56.287 0.091 0.000 0.879 321 K CB 1.117 33.642 32.500 0.041 0.000 1.252 321 K HN 0.779 nan 8.250 nan 0.000 0.471 322 Q N -0.007 119.843 119.800 0.084 0.000 2.248 322 Q HA 0.582 4.922 4.340 -0.001 0.000 0.263 322 Q C -1.274 174.731 176.000 0.008 0.000 1.007 322 Q CA -0.815 54.977 55.803 -0.019 0.000 0.877 322 Q CB 1.838 30.526 28.738 -0.083 0.000 1.315 322 Q HN 0.407 nan 8.270 nan 0.000 0.454 323 F N -0.089 119.720 119.950 -0.236 0.000 2.615 323 F HA 0.369 4.896 4.527 -0.001 0.000 0.312 323 F C -1.360 174.238 175.800 -0.337 0.000 1.119 323 F CA -0.308 57.554 58.000 -0.231 0.000 0.979 323 F CB 2.035 40.936 39.000 -0.166 0.000 1.266 323 F HN 0.372 nan 8.300 nan 0.000 0.444 324 T N 5.010 118.912 114.554 -1.087 0.000 2.797 324 T HA 0.387 4.737 4.350 -0.001 0.000 0.279 324 T C -1.385 172.653 174.700 -1.103 0.000 0.991 324 T CA -0.285 61.257 62.100 -0.931 0.000 0.979 324 T CB 0.735 69.090 68.868 -0.855 0.000 0.943 324 T HN 0.330 nan 8.240 nan 0.000 0.444 325 Y N 2.254 122.200 120.300 -0.591 0.000 2.404 325 Y HA 0.393 4.942 4.550 -0.001 0.000 0.344 325 Y C -0.243 175.381 175.900 -0.460 0.000 0.970 325 Y CA -1.172 56.687 58.100 -0.403 0.000 1.180 325 Y CB 0.301 38.573 38.460 -0.313 0.000 1.138 325 Y HN 0.554 nan 8.280 nan 0.000 0.510 326 Y N 4.605 124.909 120.300 0.005 0.000 2.304 326 Y HA 0.318 4.867 4.550 -0.001 0.000 0.328 326 Y C -1.892 173.998 175.900 -0.017 0.000 1.123 326 Y CA -3.251 54.827 58.100 -0.036 0.000 1.218 326 Y CB 0.395 38.825 38.460 -0.050 0.000 1.207 326 Y HN 0.479 nan 8.280 nan 0.000 0.495 327 P HA -0.054 nan 4.420 nan 0.000 0.265 327 P C -0.783 176.549 177.300 0.053 0.000 1.187 327 P CA -0.008 63.121 63.100 0.049 0.000 0.766 327 P CB 0.353 32.070 31.700 0.029 0.000 0.820 328 V N 4.505 124.436 119.914 0.028 0.000 2.493 328 V HA -0.018 4.102 4.120 -0.001 0.000 0.292 328 V C 1.016 177.120 176.094 0.017 0.000 1.016 328 V CA 0.339 62.655 62.300 0.028 0.000 1.097 328 V CB 0.523 32.355 31.823 0.014 0.000 0.947 328 V HN 0.360 nan 8.190 nan 0.000 0.479 329 V N 0.000 119.924 119.914 0.017 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 329 V CA 0.000 62.302 62.300 0.003 0.000 1.235 329 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556