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 1oj5_1_A DATA FIRST_RESID 259 DATA SEQUENCE VESFMTKQDT TGKIISIDTS SLRAAGRTGW EDLVRKCIYA FFQPQGREPS DATA SEQUENCE YARQLFQEVM TRGTASSPSY RFILNDGTML SAHTRCKLCY PXXXXMQPFI DATA SEQUENCE MGIHIIDRE 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 259 V HA 0.000 nan 4.120 nan 0.000 0.244 259 V C 0.000 176.095 176.094 0.002 0.000 1.182 259 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 259 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 260 E N 3.254 123.462 120.200 0.014 0.000 2.129 260 E HA 0.625 4.976 4.350 0.001 0.000 0.283 260 E C 0.036 176.663 176.600 0.045 0.000 1.080 260 E CA 0.235 56.658 56.400 0.039 0.000 0.867 260 E CB 0.838 30.573 29.700 0.058 0.000 1.056 260 E HN 0.930 nan 8.360 nan 0.000 0.404 261 S N 3.241 118.978 115.700 0.062 0.000 2.656 261 S HA 0.720 5.191 4.470 0.001 0.000 0.273 261 S C -0.916 173.790 174.600 0.177 0.000 1.168 261 S CA -1.018 57.212 58.200 0.050 0.000 0.817 261 S CB 0.963 64.129 63.200 -0.057 0.000 1.146 261 S HN 0.434 nan 8.310 nan 0.000 0.475 262 F N -1.310 118.661 119.950 0.035 0.000 2.643 262 F HA 0.882 5.410 4.527 0.001 0.000 0.314 262 F C -1.121 174.747 175.800 0.114 0.000 1.096 262 F CA -1.393 56.631 58.000 0.039 0.000 0.953 262 F CB 1.285 40.299 39.000 0.022 0.000 1.345 262 F HN 0.609 nan 8.300 nan 0.000 0.468 263 M N 1.766 121.504 119.600 0.229 0.000 2.508 263 M HA 0.649 5.130 4.480 0.001 0.000 0.327 263 M C -0.646 175.818 176.300 0.275 0.000 1.160 263 M CA -0.574 54.819 55.300 0.156 0.000 0.980 263 M CB 2.651 35.304 32.600 0.087 0.000 1.693 263 M HN 0.855 nan 8.290 nan 0.000 0.452 264 T N -1.228 113.482 114.554 0.261 0.000 2.916 264 T HA 0.634 4.985 4.350 0.001 0.000 0.292 264 T C -1.000 173.813 174.700 0.188 0.000 1.055 264 T CA -1.076 61.178 62.100 0.256 0.000 1.009 264 T CB 2.187 71.268 68.868 0.355 0.000 1.118 264 T HN 0.680 nan 8.240 nan 0.000 0.497 265 K N 1.340 121.830 120.400 0.149 0.000 2.345 265 K HA 0.425 4.745 4.320 0.001 0.000 0.255 265 K C -1.060 175.631 176.600 0.152 0.000 0.934 265 K CA -0.539 55.831 56.287 0.138 0.000 0.801 265 K CB 1.752 34.257 32.500 0.008 0.000 1.137 265 K HN 0.754 nan 8.250 nan 0.000 0.424 266 Q N 2.095 122.016 119.800 0.201 0.000 2.345 266 Q HA 0.171 4.512 4.340 0.001 0.000 0.268 266 Q C -0.852 175.266 176.000 0.198 0.000 1.054 266 Q CA -1.042 54.874 55.803 0.189 0.000 0.835 266 Q CB 1.922 30.796 28.738 0.226 0.000 1.339 266 Q HN 0.736 nan 8.270 nan 0.000 0.447 267 D N -0.621 119.870 120.400 0.152 0.000 2.414 267 D HA -0.020 4.621 4.640 0.001 0.000 0.251 267 D C 0.801 177.219 176.300 0.197 0.000 1.252 267 D CA -0.314 53.781 54.000 0.158 0.000 0.999 267 D CB 0.306 41.170 40.800 0.108 0.000 1.093 267 D HN 0.578 nan 8.370 nan 0.000 0.515 268 T N -4.605 110.061 114.554 0.187 0.000 3.160 268 T HA -0.039 4.311 4.350 0.001 0.000 0.257 268 T C 1.412 176.319 174.700 0.345 0.000 1.147 268 T CA 0.832 63.081 62.100 0.249 0.000 1.064 268 T CB -1.043 67.911 68.868 0.144 0.000 0.949 268 T HN 0.593 nan 8.240 nan 0.000 0.526 269 T N -2.641 112.041 114.554 0.213 0.000 3.081 269 T HA 0.464 4.815 4.350 0.001 0.000 0.250 269 T C 1.952 176.523 174.700 -0.216 0.000 1.100 269 T CA 0.484 62.652 62.100 0.114 0.000 1.038 269 T CB -0.304 68.590 68.868 0.044 0.000 0.962 269 T HN 0.746 nan 8.240 nan 0.000 0.516 270 G N 1.450 110.147 108.800 -0.170 0.000 2.175 270 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 270 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 270 G C -0.002 174.841 174.900 -0.096 0.000 0.982 270 G CA 0.142 45.002 45.100 -0.400 0.000 0.641 270 G HN 0.815 nan 8.290 nan 0.000 0.527 271 K N 0.930 121.304 120.400 -0.043 0.000 2.412 271 K HA 0.408 4.729 4.320 0.001 0.000 0.281 271 K C 0.684 177.316 176.600 0.053 0.000 1.027 271 K CA -0.467 55.818 56.287 -0.003 0.000 0.989 271 K CB 0.060 32.555 32.500 -0.009 0.000 0.935 271 K HN 0.285 nan 8.250 nan 0.000 0.475 272 I N 7.265 127.870 120.570 0.059 0.000 2.452 272 I HA -0.003 4.168 4.170 0.001 0.000 0.287 272 I C 1.291 177.437 176.117 0.050 0.000 1.079 272 I CA 0.058 61.413 61.300 0.091 0.000 1.387 272 I CB 0.549 38.611 38.000 0.104 0.000 1.404 272 I HN 0.666 nan 8.210 nan 0.000 0.522 273 I N 2.356 122.958 120.570 0.053 0.000 4.070 273 I HA 0.248 4.419 4.170 0.001 0.000 0.328 273 I C 0.416 176.538 176.117 0.009 0.000 1.298 273 I CA -0.031 61.282 61.300 0.021 0.000 1.173 273 I CB 0.255 38.263 38.000 0.013 0.000 1.051 273 I HN 0.540 nan 8.210 nan 0.000 0.409 274 S N 0.578 116.294 115.700 0.026 0.000 2.565 274 S HA 0.728 5.199 4.470 0.001 0.000 0.269 274 S C -1.011 173.628 174.600 0.065 0.000 1.153 274 S CA -0.782 57.432 58.200 0.024 0.000 0.835 274 S CB 2.010 65.204 63.200 -0.009 0.000 1.122 274 S HN 0.171 nan 8.310 nan 0.000 0.462 275 I N 1.216 121.824 120.570 0.064 0.000 2.647 275 I HA 0.491 4.662 4.170 0.001 0.000 0.295 275 I C -1.475 174.688 176.117 0.076 0.000 1.078 275 I CA -0.455 60.909 61.300 0.106 0.000 1.048 275 I CB 2.192 40.244 38.000 0.086 0.000 1.239 275 I HN 0.685 nan 8.210 nan 0.000 0.421 276 D N 3.691 124.156 120.400 0.108 0.000 2.471 276 D HA 0.222 4.863 4.640 0.001 0.000 0.245 276 D C 0.405 176.741 176.300 0.060 0.000 1.116 276 D CA -0.246 53.787 54.000 0.055 0.000 0.853 276 D CB 1.642 42.470 40.800 0.046 0.000 1.123 276 D HN 0.660 nan 8.370 nan 0.000 0.540 277 T N -0.270 114.252 114.554 -0.054 0.000 3.176 277 T HA 0.039 4.390 4.350 0.001 0.000 0.263 277 T C 1.637 176.168 174.700 -0.281 0.000 1.021 277 T CA 0.328 62.317 62.100 -0.185 0.000 0.905 277 T CB -0.074 68.550 68.868 -0.405 0.000 1.057 277 T HN 0.200 nan 8.240 nan 0.000 0.558 278 S N 1.797 117.399 115.700 -0.163 0.000 2.370 278 S HA -0.205 4.266 4.470 0.001 0.000 0.226 278 S C 2.265 176.777 174.600 -0.147 0.000 1.033 278 S CA 1.586 59.692 58.200 -0.157 0.000 1.011 278 S CB -1.048 62.099 63.200 -0.088 0.000 0.852 278 S HN 0.588 nan 8.310 nan 0.000 0.457 279 S N 1.715 117.361 115.700 -0.090 0.000 2.368 279 S HA 0.033 4.504 4.470 0.001 0.000 0.224 279 S C 1.970 176.519 174.600 -0.084 0.000 1.029 279 S CA 1.135 59.299 58.200 -0.061 0.000 0.988 279 S CB -0.763 62.428 63.200 -0.013 0.000 0.838 279 S HN 0.595 nan 8.310 nan 0.000 0.462 280 L N 0.563 121.718 121.223 -0.113 0.000 2.046 280 L HA -0.049 4.291 4.340 0.001 0.000 0.208 280 L C 3.024 179.709 176.870 -0.309 0.000 1.077 280 L CA 1.530 56.283 54.840 -0.146 0.000 0.747 280 L CB -0.463 41.519 42.059 -0.127 0.000 0.896 280 L HN 0.300 nan 8.230 nan 0.000 0.432 281 R N -0.257 119.940 120.500 -0.505 0.000 2.148 281 R HA -0.038 4.303 4.340 0.001 0.000 0.223 281 R C 2.153 178.327 176.300 -0.209 0.000 1.088 281 R CA 0.993 56.789 56.100 -0.506 0.000 0.985 281 R CB -0.244 29.715 30.300 -0.569 0.000 0.880 281 R HN 0.308 nan 8.270 nan 0.000 0.451 282 A N 0.391 123.121 122.820 -0.150 0.000 2.208 282 A HA 0.175 4.496 4.320 0.001 0.000 0.209 282 A C 1.868 179.425 177.584 -0.045 0.000 1.161 282 A CA 0.804 52.794 52.037 -0.078 0.000 0.782 282 A CB 0.004 18.966 19.000 -0.064 0.000 0.816 282 A HN 0.307 nan 8.150 nan 0.000 0.477 283 A N -1.431 121.364 122.820 -0.042 0.000 2.238 283 A HA 0.416 4.737 4.320 0.001 0.000 0.208 283 A C 1.779 179.373 177.584 0.018 0.000 1.177 283 A CA 1.048 53.082 52.037 -0.004 0.000 0.804 283 A CB -0.842 18.165 19.000 0.012 0.000 0.823 283 A HN 1.701 nan 8.150 nan 0.000 0.482 284 G N -0.729 108.082 108.800 0.019 0.000 2.168 284 G HA2 -0.285 3.676 3.960 0.001 0.000 0.263 284 G HA3 -0.285 3.676 3.960 0.001 0.000 0.263 284 G C 0.268 175.202 174.900 0.058 0.000 0.977 284 G CA 0.565 45.686 45.100 0.035 0.000 0.659 284 G HN 0.664 nan 8.290 nan 0.000 0.533 285 R N 0.593 121.143 120.500 0.084 0.000 2.589 285 R HA 0.606 4.947 4.340 0.001 0.000 0.293 285 R C 0.882 177.276 176.300 0.157 0.000 0.963 285 R CA -0.051 56.110 56.100 0.102 0.000 0.905 285 R CB 1.124 31.484 30.300 0.100 0.000 1.144 285 R HN 0.310 nan 8.270 nan 0.000 0.459 286 T N -1.484 113.141 114.554 0.117 0.000 2.766 286 T HA 0.343 4.694 4.350 0.001 0.000 0.295 286 T C 1.160 175.913 174.700 0.087 0.000 1.024 286 T CA 0.180 62.344 62.100 0.108 0.000 1.018 286 T CB 1.093 69.990 68.868 0.048 0.000 1.002 286 T HN 0.829 nan 8.240 nan 0.000 0.532 287 G N 0.399 109.190 108.800 -0.015 0.000 2.136 287 G HA2 -0.226 3.735 3.960 0.001 0.000 0.242 287 G HA3 -0.226 3.735 3.960 0.001 0.000 0.242 287 G C 0.686 175.544 174.900 -0.069 0.000 0.989 287 G CA 0.427 45.480 45.100 -0.078 0.000 0.682 287 G HN 1.033 nan 8.290 nan 0.000 0.522 288 W N 0.006 121.303 121.300 -0.005 0.000 2.425 288 W HA 0.079 4.740 4.660 0.001 0.000 0.277 288 W C 1.383 177.860 176.519 -0.070 0.000 1.231 288 W CA 1.075 58.407 57.345 -0.022 0.000 1.248 288 W CB -0.574 28.873 29.460 -0.022 0.000 1.117 288 W HN 0.478 nan 8.180 nan 0.000 0.568 289 E N 1.519 121.124 120.200 -0.991 0.000 2.051 289 E HA -0.297 4.054 4.350 0.001 0.000 0.192 289 E C 1.830 178.224 176.600 -0.343 0.000 0.991 289 E CA 2.001 57.909 56.400 -0.821 0.000 0.799 289 E CB -0.356 28.749 29.700 -0.992 0.000 0.748 289 E HN 0.080 nan 8.360 nan 0.000 0.449 290 D N 0.433 120.670 120.400 -0.271 0.000 2.123 290 D HA -0.201 4.440 4.640 0.001 0.000 0.196 290 D C 2.214 178.482 176.300 -0.053 0.000 0.992 290 D CA 1.061 54.983 54.000 -0.131 0.000 0.833 290 D CB -0.309 40.440 40.800 -0.085 0.000 0.954 290 D HN 0.278 nan 8.370 nan 0.000 0.455 291 L N -0.277 120.949 121.223 0.005 0.000 1.990 291 L HA -0.194 4.147 4.340 0.001 0.000 0.213 291 L C 2.380 179.212 176.870 -0.062 0.000 1.072 291 L CA 1.279 56.185 54.840 0.110 0.000 0.755 291 L CB -0.273 41.908 42.059 0.203 0.000 0.889 291 L HN 0.008 nan 8.230 nan 0.000 0.432 292 V N -0.015 119.802 119.914 -0.161 0.000 2.343 292 V HA -0.276 3.845 4.120 0.001 0.000 0.247 292 V C 2.657 178.556 176.094 -0.324 0.000 1.051 292 V CA 2.064 64.095 62.300 -0.448 0.000 1.036 292 V CB -0.688 30.812 31.823 -0.538 0.000 0.654 292 V HN 0.459 nan 8.190 nan 0.000 0.451 293 R N -0.073 120.300 120.500 -0.210 0.000 2.073 293 R HA -0.118 4.223 4.340 0.001 0.000 0.234 293 R C 2.463 178.686 176.300 -0.129 0.000 1.134 293 R CA 1.166 57.177 56.100 -0.148 0.000 0.952 293 R CB -0.337 29.891 30.300 -0.120 0.000 0.850 293 R HN 0.375 nan 8.270 nan 0.000 0.433 294 K N 0.461 120.776 120.400 -0.142 0.000 2.057 294 K HA -0.145 4.176 4.320 0.001 0.000 0.207 294 K C 2.231 178.590 176.600 -0.402 0.000 1.049 294 K CA 1.004 57.209 56.287 -0.136 0.000 0.931 294 K CB -0.740 31.790 32.500 0.050 0.000 0.714 294 K HN 0.246 nan 8.250 nan 0.000 0.440 295 C N 1.183 120.033 119.300 -0.749 0.000 2.453 295 C HA -0.038 4.423 4.460 0.001 0.000 0.277 295 C C 2.715 177.701 174.990 -0.006 0.000 1.262 295 C CA 0.288 58.851 59.018 -0.759 0.000 1.718 295 C CB -0.926 26.556 27.740 -0.430 0.000 2.031 295 C HN 0.370 nan 8.230 nan 0.000 0.480 296 I N -0.633 119.974 120.570 0.062 0.000 2.163 296 I HA -0.258 3.912 4.170 0.001 0.000 0.243 296 I C 2.803 179.111 176.117 0.319 0.000 1.085 296 I CA 2.128 63.586 61.300 0.264 0.000 1.347 296 I CB -1.006 37.089 38.000 0.158 0.000 1.044 296 I HN 0.368 nan 8.210 nan 0.000 0.408 297 Y N 0.065 120.440 120.300 0.126 0.000 2.181 297 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 297 Y C 2.679 178.664 175.900 0.142 0.000 1.146 297 Y CA 0.260 58.427 58.100 0.112 0.000 1.164 297 Y CB -1.165 37.316 38.460 0.035 0.000 0.982 297 Y HN 0.423 nan 8.280 nan 0.000 0.515 298 A N -0.483 122.421 122.820 0.139 0.000 1.933 298 A HA -0.193 4.128 4.320 0.001 0.000 0.218 298 A C 2.011 179.595 177.584 -0.000 0.000 1.175 298 A CA 1.657 53.794 52.037 0.167 0.000 0.628 298 A CB -1.111 18.127 19.000 0.397 0.000 0.814 298 A HN 0.592 nan 8.150 nan 0.000 0.444 299 F N -0.491 119.298 119.950 -0.268 0.000 2.171 299 F HA -0.080 4.448 4.527 0.002 0.000 0.300 299 F C 1.484 177.069 175.800 -0.358 0.000 1.090 299 F CA 1.024 58.686 58.000 -0.563 0.000 1.293 299 F CB -0.424 38.394 39.000 -0.303 0.000 1.013 299 F HN 0.203 nan 8.300 nan 0.000 0.486 300 F N -0.124 119.695 119.950 -0.219 0.000 2.797 300 F HA 0.119 4.647 4.527 0.001 0.000 0.302 300 F C 1.063 176.741 175.800 -0.203 0.000 1.130 300 F CA -0.008 57.832 58.000 -0.267 0.000 1.387 300 F CB -0.365 38.550 39.000 -0.142 0.000 1.107 300 F HN -0.206 nan 8.300 nan 0.000 0.577 301 Q N 1.593 121.363 119.800 -0.051 0.000 2.286 301 Q HA 0.211 4.552 4.340 0.001 0.000 0.257 301 Q C -2.232 173.684 176.000 -0.140 0.000 0.941 301 Q CA -2.344 53.424 55.803 -0.059 0.000 0.912 301 Q CB 0.784 29.504 28.738 -0.029 0.000 1.192 301 Q HN -0.030 nan 8.270 nan 0.000 0.410 302 P HA -0.074 nan 4.420 nan 0.000 0.263 302 P C -0.536 176.671 177.300 -0.156 0.000 1.175 302 P CA 0.356 63.381 63.100 -0.125 0.000 0.761 302 P CB 0.474 32.131 31.700 -0.072 0.000 0.794 303 Q N 2.807 122.483 119.800 -0.207 0.000 2.571 303 Q HA 0.301 4.641 4.340 0.001 0.000 0.222 303 Q C 1.358 177.291 176.000 -0.111 0.000 1.167 303 Q CA 0.292 55.964 55.803 -0.220 0.000 0.966 303 Q CB 0.406 28.914 28.738 -0.383 0.000 1.274 303 Q HN 0.787 nan 8.270 nan 0.000 0.552 304 G N 2.350 111.109 108.800 -0.069 0.000 2.622 304 G HA2 -0.522 3.439 3.960 0.001 0.000 0.307 304 G HA3 -0.522 3.439 3.960 0.001 0.000 0.307 304 G C 0.862 175.740 174.900 -0.038 0.000 1.226 304 G CA 1.042 46.120 45.100 -0.038 0.000 0.997 304 G HN 0.622 nan 8.290 nan 0.000 0.551 305 R N 0.561 121.045 120.500 -0.026 0.000 2.236 305 R HA 0.299 4.640 4.340 0.001 0.000 0.208 305 R C 1.311 177.595 176.300 -0.027 0.000 1.036 305 R CA 2.144 58.231 56.100 -0.021 0.000 1.001 305 R CB -0.611 29.683 30.300 -0.010 0.000 0.896 305 R HN 0.764 nan 8.270 nan 0.000 0.464 306 E N 0.771 120.948 120.200 -0.038 0.000 2.318 306 E HA 0.270 4.621 4.350 0.001 0.000 0.265 306 E C -2.376 174.182 176.600 -0.069 0.000 1.069 306 E CA -2.590 53.786 56.400 -0.040 0.000 0.893 306 E CB 0.883 30.565 29.700 -0.030 0.000 1.076 306 E HN 0.125 nan 8.360 nan 0.000 0.414 307 P HA -0.067 nan 4.420 nan 0.000 0.270 307 P C -0.103 177.102 177.300 -0.158 0.000 1.227 307 P CA 0.045 63.097 63.100 -0.080 0.000 0.788 307 P CB 0.368 32.043 31.700 -0.042 0.000 0.926 308 S N 0.753 116.333 115.700 -0.200 0.000 2.580 308 S HA 0.026 4.497 4.470 0.001 0.000 0.266 308 S C 0.869 175.270 174.600 -0.331 0.000 1.354 308 S CA 0.021 58.022 58.200 -0.333 0.000 1.008 308 S CB -0.364 62.636 63.200 -0.335 0.000 0.898 308 S HN 0.404 nan 8.310 nan 0.000 0.555 309 Y N 0.794 120.886 120.300 -0.346 0.000 2.274 309 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 309 Y C 2.817 178.344 175.900 -0.621 0.000 1.145 309 Y CA 0.679 58.596 58.100 -0.305 0.000 1.203 309 Y CB -0.645 37.768 38.460 -0.079 0.000 0.984 309 Y HN 0.849 nan 8.280 nan 0.000 0.533 310 A N 0.604 122.674 122.820 -1.250 0.000 1.883 310 A HA -0.276 4.045 4.320 0.001 0.000 0.217 310 A C 2.094 179.347 177.584 -0.552 0.000 1.186 310 A CA 2.110 53.208 52.037 -1.566 0.000 0.624 310 A CB -0.644 16.910 19.000 -2.411 0.000 0.822 310 A HN 0.385 nan 8.150 nan 0.000 0.444 311 R N -0.223 120.059 120.500 -0.363 0.000 2.075 311 R HA -0.096 4.245 4.340 0.001 0.000 0.232 311 R C 2.278 178.597 176.300 0.030 0.000 1.126 311 R CA 1.959 58.013 56.100 -0.077 0.000 0.963 311 R CB -0.511 29.753 30.300 -0.061 0.000 0.858 311 R HN 0.680 nan 8.270 nan 0.000 0.435 312 Q N -0.351 119.446 119.800 -0.005 0.000 2.050 312 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 312 Q C 1.941 177.984 176.000 0.072 0.000 0.980 312 Q CA 1.541 57.376 55.803 0.054 0.000 0.840 312 Q CB -0.116 28.684 28.738 0.104 0.000 0.898 312 Q HN 0.230 nan 8.270 nan 0.000 0.424 313 L N -0.407 120.870 121.223 0.089 0.000 2.093 313 L HA -0.142 4.199 4.340 0.001 0.000 0.208 313 L C 2.048 179.000 176.870 0.135 0.000 1.085 313 L CA 1.400 56.316 54.840 0.127 0.000 0.755 313 L CB -0.610 41.585 42.059 0.227 0.000 0.904 313 L HN 0.187 nan 8.230 nan 0.000 0.435 314 F N 0.037 119.990 119.950 0.004 0.000 2.102 314 F HA -0.276 4.253 4.527 0.002 0.000 0.298 314 F C 2.626 178.433 175.800 0.013 0.000 1.105 314 F CA 1.783 59.792 58.000 0.015 0.000 1.239 314 F CB -0.636 38.366 39.000 0.003 0.000 0.991 314 F HN -0.025 nan 8.300 nan 0.000 0.474 315 Q N -0.240 119.505 119.800 -0.092 0.000 2.084 315 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 315 Q C 2.113 178.016 176.000 -0.163 0.000 0.978 315 Q CA 1.695 57.388 55.803 -0.183 0.000 0.844 315 Q CB -0.812 27.912 28.738 -0.024 0.000 0.898 315 Q HN 0.685 nan 8.270 nan 0.000 0.426 316 E N 0.117 120.270 120.200 -0.078 0.000 2.072 316 E HA -0.091 4.260 4.350 0.001 0.000 0.190 316 E C 1.819 178.374 176.600 -0.074 0.000 0.982 316 E CA 1.142 57.509 56.400 -0.055 0.000 0.803 316 E CB -0.435 29.258 29.700 -0.012 0.000 0.755 316 E HN 0.267 nan 8.360 nan 0.000 0.453 317 V N -0.001 119.863 119.914 -0.084 0.000 2.548 317 V HA -0.140 3.981 4.120 0.001 0.000 0.249 317 V C 1.826 177.846 176.094 -0.124 0.000 1.055 317 V CA 1.402 63.657 62.300 -0.074 0.000 1.065 317 V CB -0.232 31.577 31.823 -0.024 0.000 0.681 317 V HN 0.345 nan 8.190 nan 0.000 0.462 318 M N -0.624 118.837 119.600 -0.232 0.000 2.419 318 M HA -0.032 4.449 4.480 0.001 0.000 0.264 318 M C 1.987 178.204 176.300 -0.138 0.000 1.082 318 M CA 1.587 56.742 55.300 -0.242 0.000 1.119 318 M CB -1.307 31.019 32.600 -0.457 0.000 1.398 318 M HN 0.409 nan 8.290 nan 0.000 0.453 319 T N -0.620 113.862 114.554 -0.120 0.000 2.901 319 T HA 0.049 4.400 4.350 0.001 0.000 0.252 319 T C 1.852 176.528 174.700 -0.039 0.000 1.035 319 T CA 0.861 62.921 62.100 -0.068 0.000 1.142 319 T CB 0.173 69.004 68.868 -0.063 0.000 0.869 319 T HN 0.288 nan 8.240 nan 0.000 0.442 320 R N -0.401 120.075 120.500 -0.040 0.000 2.437 320 R HA 0.375 4.716 4.340 0.001 0.000 0.257 320 R C 1.557 177.848 176.300 -0.015 0.000 0.927 320 R CA 0.525 56.611 56.100 -0.022 0.000 1.078 320 R CB 0.840 31.127 30.300 -0.022 0.000 1.161 320 R HN 0.443 nan 8.270 nan 0.000 0.529 321 G N 0.245 109.032 108.800 -0.021 0.000 2.241 321 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 321 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 321 G C 0.258 175.142 174.900 -0.026 0.000 0.998 321 G CA 0.505 45.596 45.100 -0.016 0.000 0.621 321 G HN 0.328 nan 8.290 nan 0.000 0.519 322 T N -0.439 114.101 114.554 -0.022 0.000 2.868 322 T HA 0.890 5.240 4.350 0.001 0.000 0.306 322 T C -0.409 174.284 174.700 -0.012 0.000 1.224 322 T CA 0.393 62.482 62.100 -0.018 0.000 1.012 322 T CB 2.101 70.959 68.868 -0.017 0.000 1.221 322 T HN 1.838 nan 8.240 nan 0.000 0.499 323 A N 1.268 124.086 122.820 -0.003 0.000 2.610 323 A HA 0.932 5.252 4.320 0.001 0.000 0.291 323 A C -1.095 176.495 177.584 0.011 0.000 1.086 323 A CA -0.826 51.217 52.037 0.009 0.000 0.677 323 A CB 1.448 20.467 19.000 0.031 0.000 1.278 323 A HN 1.460 nan 8.150 nan 0.000 0.414 324 S N -0.102 115.605 115.700 0.012 0.000 2.533 324 S HA 0.772 5.243 4.470 0.001 0.000 0.271 324 S C -0.419 174.176 174.600 -0.008 0.000 1.143 324 S CA 0.103 58.306 58.200 0.006 0.000 0.891 324 S CB 1.246 64.433 63.200 -0.021 0.000 1.105 324 S HN 2.145 nan 8.310 nan 0.000 0.468 325 S N 1.852 117.557 115.700 0.009 0.000 2.651 325 S HA 0.835 5.306 4.470 0.001 0.000 0.291 325 S C -2.435 172.069 174.600 -0.160 0.000 1.141 325 S CA -1.257 56.873 58.200 -0.117 0.000 1.027 325 S CB 0.683 63.914 63.200 0.052 0.000 1.043 325 S HN 0.667 nan 8.310 nan 0.000 0.530 326 P HA 0.279 nan 4.420 nan 0.000 0.293 326 P C -0.392 176.879 177.300 -0.048 0.000 1.298 326 P CA -0.582 62.406 63.100 -0.187 0.000 0.757 326 P CB 0.168 31.771 31.700 -0.161 0.000 1.262 327 S N -0.632 115.071 115.700 0.005 0.000 2.564 327 S HA 0.337 4.808 4.470 0.001 0.000 0.278 327 S C -0.392 174.347 174.600 0.233 0.000 1.333 327 S CA 0.019 58.247 58.200 0.047 0.000 1.048 327 S CB -0.654 62.560 63.200 0.022 0.000 0.900 327 S HN 0.398 nan 8.310 nan 0.000 0.505 328 Y N 0.139 120.606 120.300 0.278 0.000 2.512 328 Y HA 0.742 5.293 4.550 0.002 0.000 0.348 328 Y C -0.315 175.774 175.900 0.315 0.000 0.990 328 Y CA -1.426 56.886 58.100 0.354 0.000 1.033 328 Y CB 0.985 39.749 38.460 0.507 0.000 1.259 328 Y HN 0.386 nan 8.280 nan 0.000 0.461 329 R N 2.309 123.044 120.500 0.392 0.000 2.720 329 R HA 0.761 5.102 4.340 0.001 0.000 0.272 329 R C -1.493 175.033 176.300 0.378 0.000 0.991 329 R CA -0.844 55.377 56.100 0.202 0.000 1.010 329 R CB 1.732 32.084 30.300 0.086 0.000 1.141 329 R HN 0.840 nan 8.270 nan 0.000 0.494 330 F N -1.556 118.489 119.950 0.159 0.000 2.741 330 F HA 0.613 5.140 4.527 0.001 0.000 0.313 330 F C -1.271 174.587 175.800 0.097 0.000 1.153 330 F CA -1.358 56.730 58.000 0.146 0.000 0.931 330 F CB 1.173 40.287 39.000 0.190 0.000 1.335 330 F HN 0.199 nan 8.300 nan 0.000 0.460 331 I N 3.251 123.980 120.570 0.266 0.000 2.418 331 I HA 0.361 4.531 4.170 0.001 0.000 0.287 331 I C -0.469 175.753 176.117 0.175 0.000 1.008 331 I CA -0.692 60.686 61.300 0.130 0.000 1.104 331 I CB 1.731 39.785 38.000 0.090 0.000 1.264 331 I HN 0.501 nan 8.210 nan 0.000 0.438 332 L N 5.096 126.398 121.223 0.131 0.000 2.474 332 L HA 0.173 4.514 4.340 0.001 0.000 0.259 332 L C 1.526 178.436 176.870 0.066 0.000 1.232 332 L CA -0.302 54.608 54.840 0.117 0.000 0.821 332 L CB 0.191 42.304 42.059 0.091 0.000 1.108 332 L HN 0.597 nan 8.230 nan 0.000 0.495 333 N N 1.121 119.847 118.700 0.043 0.000 2.149 333 N HA -0.182 4.559 4.740 0.001 0.000 0.188 333 N C 1.028 176.548 175.510 0.016 0.000 1.019 333 N CA 1.433 54.495 53.050 0.021 0.000 0.857 333 N CB -0.352 38.134 38.487 -0.000 0.000 0.997 333 N HN 0.667 nan 8.380 nan 0.000 0.426 334 D N -1.387 119.023 120.400 0.016 0.000 2.328 334 D HA 0.129 4.769 4.640 0.001 0.000 0.226 334 D C 1.142 177.450 176.300 0.013 0.000 1.066 334 D CA 0.572 54.579 54.000 0.011 0.000 0.861 334 D CB -0.403 40.402 40.800 0.009 0.000 0.912 334 D HN 0.236 nan 8.370 nan 0.000 0.521 335 G N -0.468 108.343 108.800 0.019 0.000 2.175 335 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 335 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 335 G C 0.385 175.290 174.900 0.009 0.000 0.982 335 G CA 0.200 45.310 45.100 0.016 0.000 0.641 335 G HN 0.435 nan 8.290 nan 0.000 0.527 336 T N 1.525 116.083 114.554 0.008 0.000 2.853 336 T HA 0.420 4.770 4.350 0.001 0.000 0.298 336 T C 0.474 175.152 174.700 -0.036 0.000 0.978 336 T CA 0.733 62.828 62.100 -0.009 0.000 1.152 336 T CB 1.126 69.993 68.868 -0.001 0.000 0.914 336 T HN 0.465 nan 8.240 nan 0.000 0.539 337 M N 5.738 125.301 119.600 -0.061 0.000 2.108 337 M HA 0.486 4.967 4.480 0.001 0.000 0.354 337 M C -1.383 174.797 176.300 -0.199 0.000 1.229 337 M CA -0.058 55.173 55.300 -0.114 0.000 1.081 337 M CB -0.101 32.456 32.600 -0.071 0.000 1.606 337 M HN 0.509 nan 8.290 nan 0.000 0.467 338 L N 3.090 124.063 121.223 -0.416 0.000 2.279 338 L HA 0.823 5.164 4.340 0.001 0.000 0.262 338 L C -0.322 176.170 176.870 -0.630 0.000 1.019 338 L CA -0.907 53.621 54.840 -0.520 0.000 0.823 338 L CB 2.446 44.104 42.059 -0.668 0.000 1.358 338 L HN 0.839 nan 8.230 nan 0.000 0.432 339 S N -0.226 115.245 115.700 -0.382 0.000 2.632 339 S HA 0.965 5.435 4.470 0.001 0.000 0.289 339 S C -0.835 173.707 174.600 -0.096 0.000 1.115 339 S CA -0.616 57.446 58.200 -0.229 0.000 0.889 339 S CB 2.456 65.594 63.200 -0.103 0.000 1.116 339 S HN 0.863 nan 8.310 nan 0.000 0.486 340 A N 0.964 123.692 122.820 -0.154 0.000 2.594 340 A HA 0.889 5.210 4.320 0.001 0.000 0.291 340 A C -0.958 176.302 177.584 -0.540 0.000 1.105 340 A CA -0.844 51.032 52.037 -0.268 0.000 0.694 340 A CB 1.277 20.203 19.000 -0.124 0.000 1.291 340 A HN 1.315 nan 8.150 nan 0.000 0.410 341 H N -0.870 117.978 119.070 -0.369 0.000 2.949 341 H HA 0.828 5.384 4.556 0.001 0.000 0.356 341 H C -1.631 173.597 175.328 -0.167 0.000 1.212 341 H CA -0.590 55.304 56.048 -0.257 0.000 1.136 341 H CB 1.639 31.309 29.762 -0.154 0.000 1.869 341 H HN 0.474 nan 8.280 nan 0.000 0.556 342 T N 1.956 116.520 114.554 0.018 0.000 2.861 342 T HA 0.499 4.850 4.350 0.001 0.000 0.287 342 T C -0.254 174.385 174.700 -0.101 0.000 1.003 342 T CA -0.812 61.129 62.100 -0.266 0.000 0.977 342 T CB 1.514 70.086 68.868 -0.493 0.000 0.996 342 T HN 0.456 nan 8.240 nan 0.000 0.448 343 R N 0.962 121.340 120.500 -0.204 0.000 2.670 343 R HA 0.836 5.177 4.340 0.001 0.000 0.289 343 R C -0.680 175.532 176.300 -0.147 0.000 0.965 343 R CA -0.847 55.192 56.100 -0.102 0.000 0.899 343 R CB 1.446 31.714 30.300 -0.054 0.000 1.173 343 R HN 0.865 nan 8.270 nan 0.000 0.456 344 C N -1.656 117.607 119.300 -0.062 0.000 3.285 344 C HA 0.879 5.339 4.460 0.001 0.000 0.320 344 C C -0.956 174.022 174.990 -0.020 0.000 1.411 344 C CA -0.963 58.032 59.018 -0.039 0.000 1.429 344 C CB 2.133 29.880 27.740 0.011 0.000 1.812 344 C HN 0.622 nan 8.230 nan 0.000 0.454 345 K N 0.275 120.664 120.400 -0.019 0.000 2.565 345 K HA 0.671 4.992 4.320 0.001 0.000 0.251 345 K C -1.585 174.966 176.600 -0.082 0.000 0.956 345 K CA -0.343 55.919 56.287 -0.042 0.000 0.809 345 K CB 1.782 34.258 32.500 -0.039 0.000 1.267 345 K HN 1.018 nan 8.250 nan 0.000 0.438 346 L N 3.543 124.695 121.223 -0.119 0.000 2.360 346 L HA 0.515 4.856 4.340 0.001 0.000 0.276 346 L C -0.638 176.021 176.870 -0.353 0.000 1.121 346 L CA 0.039 54.734 54.840 -0.242 0.000 0.845 346 L CB -0.020 41.906 42.059 -0.221 0.000 1.143 346 L HN 0.879 nan 8.230 nan 0.000 0.452 347 C N 4.756 123.693 119.300 -0.605 0.000 2.417 347 C HA 0.443 4.904 4.460 0.001 0.000 0.324 347 C C -0.594 173.870 174.990 -0.877 0.000 1.240 347 C CA -0.899 57.704 59.018 -0.691 0.000 1.632 347 C CB 0.490 27.690 27.740 -0.900 0.000 2.241 347 C HN 0.671 nan 8.230 nan 0.000 0.499 348 Y N 3.252 123.365 120.300 -0.311 0.000 2.478 348 Y HA 0.400 4.950 4.550 -0.000 0.000 0.329 348 Y C -0.986 174.849 175.900 -0.108 0.000 0.967 348 Y CA -1.290 56.701 58.100 -0.182 0.000 1.255 348 Y CB 0.561 38.959 38.460 -0.103 0.000 1.103 348 Y HN 0.674 nan 8.280 nan 0.000 0.497 355 Q N 2.319 122.211 119.800 0.154 0.000 2.248 355 Q HA 0.791 5.132 4.340 0.001 0.000 0.263 355 Q C -2.381 173.731 176.000 0.186 0.000 1.007 355 Q CA -1.393 54.500 55.803 0.149 0.000 0.877 355 Q CB 2.495 31.307 28.738 0.124 0.000 1.315 355 Q HN 0.750 nan 8.270 nan 0.000 0.454 356 P HA 0.137 nan 4.420 nan 0.000 0.269 356 P C -0.965 176.319 177.300 -0.027 0.000 1.209 356 P CA 0.224 63.219 63.100 -0.175 0.000 0.776 356 P CB 0.167 31.630 31.700 -0.395 0.000 0.876 357 F N -0.060 119.814 119.950 -0.127 0.000 2.629 357 F HA 0.703 5.232 4.527 0.002 0.000 0.316 357 F C -0.725 175.044 175.800 -0.052 0.000 1.081 357 F CA -1.677 56.294 58.000 -0.049 0.000 0.954 357 F CB 0.960 39.954 39.000 -0.010 0.000 1.337 357 F HN 0.008 nan 8.300 nan 0.000 0.474 358 I N 3.709 124.414 120.570 0.224 0.000 2.339 358 I HA 0.304 4.474 4.170 0.001 0.000 0.290 358 I C -0.632 175.625 176.117 0.232 0.000 0.994 358 I CA -0.627 60.760 61.300 0.144 0.000 1.191 358 I CB 1.475 39.581 38.000 0.176 0.000 1.343 358 I HN 0.415 nan 8.210 nan 0.000 0.458 359 M N 5.037 124.741 119.600 0.174 0.000 2.209 359 M HA 0.481 4.962 4.480 0.001 0.000 0.355 359 M C 0.214 176.550 176.300 0.060 0.000 1.171 359 M CA -0.353 55.046 55.300 0.166 0.000 1.069 359 M CB 1.183 33.886 32.600 0.172 0.000 1.622 359 M HN 0.657 nan 8.290 nan 0.000 0.459 360 G N 3.335 112.153 108.800 0.031 0.000 2.542 360 G HA2 0.753 4.714 3.960 0.001 0.000 0.311 360 G HA3 0.753 4.714 3.960 0.001 0.000 0.311 360 G C -1.589 173.140 174.900 -0.284 0.000 1.298 360 G CA -0.518 44.489 45.100 -0.154 0.000 0.973 360 G HN 0.736 nan 8.290 nan 0.000 0.487 361 I N 1.122 121.412 120.570 -0.467 0.000 2.474 361 I HA 0.525 4.695 4.170 0.001 0.000 0.294 361 I C -0.941 174.689 176.117 -0.812 0.000 1.005 361 I CA -1.050 59.973 61.300 -0.463 0.000 1.113 361 I CB 1.558 39.406 38.000 -0.254 0.000 1.289 361 I HN 0.463 nan 8.210 nan 0.000 0.436 362 H N 8.117 126.814 119.070 -0.622 0.000 2.708 362 H HA 0.454 5.011 4.556 0.001 0.000 0.320 362 H C -0.982 174.006 175.328 -0.566 0.000 0.991 362 H CA -0.468 55.130 56.048 -0.749 0.000 1.243 362 H CB 1.734 30.690 29.762 -1.343 0.000 1.446 362 H HN 0.445 nan 8.280 nan 0.000 0.502 363 I N 4.743 125.038 120.570 -0.457 0.000 2.362 363 I HA 0.157 4.328 4.170 0.001 0.000 0.289 363 I C -0.092 175.890 176.117 -0.226 0.000 0.994 363 I CA -0.761 60.324 61.300 -0.358 0.000 1.158 363 I CB 1.546 39.237 38.000 -0.514 0.000 1.315 363 I HN 0.326 nan 8.210 nan 0.000 0.451 364 I N 4.829 125.370 120.570 -0.048 0.000 2.365 364 I HA 0.253 4.423 4.170 0.001 0.000 0.291 364 I C -0.149 175.975 176.117 0.011 0.000 1.004 364 I CA -0.202 61.125 61.300 0.045 0.000 1.311 364 I CB 1.032 39.118 38.000 0.143 0.000 1.401 364 I HN 0.501 nan 8.210 nan 0.000 0.491 365 D N 5.091 125.490 120.400 -0.001 0.000 2.425 365 D HA 0.289 4.930 4.640 0.001 0.000 0.240 365 D C 0.679 176.962 176.300 -0.030 0.000 1.080 365 D CA -0.469 53.526 54.000 -0.008 0.000 0.836 365 D CB 1.200 41.998 40.800 -0.003 0.000 1.125 365 D HN 0.360 nan 8.370 nan 0.000 0.525 366 R N 1.932 122.423 120.500 -0.015 0.000 2.317 366 R HA 0.200 4.541 4.340 0.001 0.000 0.208 366 R C 0.860 177.145 176.300 -0.025 0.000 0.914 366 R CA 0.387 56.474 56.100 -0.022 0.000 1.060 366 R CB 0.248 30.549 30.300 0.002 0.000 1.015 366 R HN 0.557 nan 8.270 nan 0.000 0.498 367 E N 0.000 120.187 120.200 -0.021 0.000 2.725 367 E HA 0.000 4.351 4.350 0.001 0.000 0.291 367 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 367 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 367 E HN 0.000 nan 8.360 nan 0.000 0.440