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 2qsf_1_X DATA FIRST_RESID 255 DATA SEQUENCE IGLTVEDLLS LRQVVSGNPE ALAPLLENIS ARYPQLREHI MANPEVFVSM DATA SEQUENCE LLEAVXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXGSFQVDYT DATA SEQUENCE PEDDQAISRL CELGFERDLV IQVYFACDKN EEAAANILFS D 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 255 I HA 0.000 nan 4.170 nan 0.000 0.288 255 I C 0.000 176.229 176.117 0.187 0.000 1.063 255 I CA 0.000 61.477 61.300 0.296 0.000 1.566 255 I CB 0.000 38.162 38.000 0.271 0.000 1.214 256 G N 6.871 115.810 108.800 0.232 0.000 3.356 256 G HA2 0.255 4.215 3.960 0.000 0.000 0.239 256 G HA3 0.255 4.215 3.960 0.000 0.000 0.239 256 G C 0.359 175.462 174.900 0.338 0.000 1.252 256 G CA -0.097 45.145 45.100 0.236 0.000 1.611 256 G HN 0.476 nan 8.290 nan 0.000 0.580 257 L N 2.330 123.641 121.223 0.147 0.000 2.477 257 L HA 0.144 4.484 4.340 0.000 0.000 0.272 257 L C 1.521 178.451 176.870 0.101 0.000 1.157 257 L CA -0.466 54.385 54.840 0.019 0.000 0.889 257 L CB 0.252 42.219 42.059 -0.153 0.000 1.158 257 L HN 0.310 nan 8.230 nan 0.000 0.473 258 T N -0.149 114.514 114.554 0.182 0.000 2.802 258 T HA 0.091 4.441 4.350 0.000 0.000 0.305 258 T C 1.398 176.128 174.700 0.050 0.000 1.053 258 T CA -0.895 61.274 62.100 0.115 0.000 1.058 258 T CB 1.203 70.149 68.868 0.130 0.000 0.988 258 T HN 0.260 nan 8.240 nan 0.000 0.539 259 V N 1.828 121.761 119.914 0.031 0.000 2.407 259 V HA -0.129 3.991 4.120 0.000 0.000 0.248 259 V C 2.711 178.802 176.094 -0.004 0.000 1.055 259 V CA 2.149 64.451 62.300 0.004 0.000 1.049 259 V CB -1.200 30.624 31.823 0.003 0.000 0.662 259 V HN 0.881 nan 8.190 nan 0.000 0.455 260 E N 0.404 120.612 120.200 0.013 0.000 2.038 260 E HA -0.217 4.133 4.350 0.000 0.000 0.195 260 E C 2.015 178.610 176.600 -0.010 0.000 1.000 260 E CA 1.668 58.071 56.400 0.005 0.000 0.803 260 E CB -0.410 29.307 29.700 0.028 0.000 0.750 260 E HN 0.557 nan 8.360 nan 0.000 0.448 261 D N 0.194 120.603 120.400 0.014 0.000 2.144 261 D HA -0.122 4.518 4.640 0.000 0.000 0.199 261 D C 1.980 178.239 176.300 -0.068 0.000 0.984 261 D CA 0.610 54.603 54.000 -0.013 0.000 0.834 261 D CB -0.128 40.683 40.800 0.018 0.000 0.955 261 D HN 0.126 nan 8.370 nan 0.000 0.465 262 L N 0.591 121.772 121.223 -0.070 0.000 2.141 262 L HA -0.072 4.268 4.340 0.000 0.000 0.209 262 L C 2.381 179.192 176.870 -0.099 0.000 1.094 262 L CA 0.491 55.273 54.840 -0.096 0.000 0.763 262 L CB -0.047 41.961 42.059 -0.084 0.000 0.908 262 L HN 0.052 nan 8.230 nan 0.000 0.437 263 L N -1.257 119.915 121.223 -0.085 0.000 2.056 263 L HA -0.204 4.136 4.340 0.000 0.000 0.207 263 L C 2.526 179.314 176.870 -0.136 0.000 1.078 263 L CA 1.354 56.135 54.840 -0.099 0.000 0.749 263 L CB -0.029 41.981 42.059 -0.081 0.000 0.901 263 L HN 0.182 nan 8.230 nan 0.000 0.433 264 S N -0.013 115.605 115.700 -0.137 0.000 2.368 264 S HA -0.171 4.299 4.470 0.000 0.000 0.224 264 S C 1.862 176.369 174.600 -0.155 0.000 1.029 264 S CA 1.297 59.384 58.200 -0.188 0.000 0.988 264 S CB -0.368 62.753 63.200 -0.131 0.000 0.838 264 S HN 0.404 nan 8.310 nan 0.000 0.462 265 L N 0.945 122.104 121.223 -0.107 0.000 2.046 265 L HA -0.138 4.202 4.340 0.000 0.000 0.208 265 L C 2.702 179.513 176.870 -0.099 0.000 1.077 265 L CA 1.308 56.098 54.840 -0.082 0.000 0.747 265 L CB -0.154 41.853 42.059 -0.087 0.000 0.896 265 L HN 0.184 nan 8.230 nan 0.000 0.432 266 R N -0.207 120.221 120.500 -0.121 0.000 2.073 266 R HA -0.198 4.142 4.340 0.000 0.000 0.229 266 R C 2.156 178.393 176.300 -0.104 0.000 1.120 266 R CA 1.627 57.659 56.100 -0.114 0.000 0.967 266 R CB -0.472 29.760 30.300 -0.113 0.000 0.862 266 R HN 0.294 nan 8.270 nan 0.000 0.436 267 Q N -0.084 119.632 119.800 -0.139 0.000 2.050 267 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 267 Q C 1.942 177.878 176.000 -0.106 0.000 0.980 267 Q CA 2.195 57.904 55.803 -0.156 0.000 0.840 267 Q CB -0.549 28.017 28.738 -0.287 0.000 0.898 267 Q HN 0.191 nan 8.270 nan 0.000 0.424 268 V N -0.272 119.578 119.914 -0.106 0.000 2.287 268 V HA -0.235 3.885 4.120 0.000 0.000 0.248 268 V C 2.296 178.403 176.094 0.021 0.000 1.053 268 V CA 1.758 64.064 62.300 0.011 0.000 1.027 268 V CB -0.546 31.300 31.823 0.039 0.000 0.646 268 V HN 0.291 nan 8.190 nan 0.000 0.447 269 V N 0.671 120.580 119.914 -0.008 0.000 2.759 269 V HA -0.155 3.965 4.120 0.000 0.000 0.256 269 V C 2.441 178.531 176.094 -0.007 0.000 1.080 269 V CA 1.979 64.278 62.300 -0.002 0.000 1.101 269 V CB -0.315 31.496 31.823 -0.019 0.000 0.698 269 V HN 0.771 nan 8.190 nan 0.000 0.477 270 S N -0.100 115.589 115.700 -0.018 0.000 2.452 270 S HA 0.128 4.598 4.470 0.000 0.000 0.225 270 S C 1.837 176.437 174.600 0.001 0.000 1.057 270 S CA 0.783 58.974 58.200 -0.015 0.000 0.949 270 S CB 0.111 63.292 63.200 -0.031 0.000 0.836 270 S HN 0.464 nan 8.310 nan 0.000 0.518 271 G N 0.675 109.481 108.800 0.009 0.000 2.781 271 G HA2 0.283 4.243 3.960 0.000 0.000 0.208 271 G HA3 0.283 4.243 3.960 0.000 0.000 0.208 271 G C 0.362 175.302 174.900 0.066 0.000 1.099 271 G CA -0.391 44.728 45.100 0.032 0.000 0.776 271 G HN 0.447 nan 8.290 nan 0.000 0.532 272 N N 0.952 119.708 118.700 0.094 0.000 2.703 272 N HA 0.170 4.910 4.740 0.000 0.000 0.283 272 N C -2.147 173.431 175.510 0.114 0.000 1.851 272 N CA -0.882 52.251 53.050 0.138 0.000 0.826 272 N CB 2.364 41.032 38.487 0.301 0.000 1.239 272 N HN 0.109 nan 8.380 nan 0.000 0.495 273 P HA -0.165 nan 4.420 nan 0.000 0.221 273 P C 1.156 178.485 177.300 0.048 0.000 1.145 273 P CA 1.215 64.346 63.100 0.052 0.000 0.795 273 P CB 0.347 32.068 31.700 0.035 0.000 0.775 274 E N 0.584 120.808 120.200 0.041 0.000 2.409 274 E HA -0.091 4.259 4.350 0.000 0.000 0.198 274 E C 1.448 178.062 176.600 0.022 0.000 1.024 274 E CA 1.078 57.491 56.400 0.022 0.000 0.861 274 E CB -0.885 28.818 29.700 0.005 0.000 0.788 274 E HN 0.225 nan 8.360 nan 0.000 0.521 275 A N 0.825 123.679 122.820 0.056 0.000 2.308 275 A HA 0.276 4.596 4.320 0.000 0.000 0.217 275 A C 2.099 179.728 177.584 0.074 0.000 1.216 275 A CA -0.325 51.753 52.037 0.069 0.000 0.864 275 A CB -0.371 18.731 19.000 0.170 0.000 0.902 275 A HN 0.183 nan 8.150 nan 0.000 0.499 276 L N -0.663 120.595 121.223 0.060 0.000 2.043 276 L HA -0.277 4.063 4.340 0.000 0.000 0.212 276 L C 3.091 179.983 176.870 0.036 0.000 1.075 276 L CA 1.411 56.282 54.840 0.050 0.000 0.752 276 L CB -0.517 41.568 42.059 0.043 0.000 0.891 276 L HN 0.487 nan 8.230 nan 0.000 0.432 277 A N 0.663 123.498 122.820 0.026 0.000 1.841 277 A HA -0.159 4.161 4.320 0.000 0.000 0.216 277 A C 0.084 177.676 177.584 0.014 0.000 1.199 277 A CA 2.101 54.149 52.037 0.017 0.000 0.621 277 A CB -2.022 16.985 19.000 0.011 0.000 0.835 277 A HN 0.341 nan 8.150 nan 0.000 0.445 278 P HA -0.121 nan 4.420 nan 0.000 0.218 278 P C 1.741 179.036 177.300 -0.007 0.000 1.149 278 P CA 0.815 63.910 63.100 -0.008 0.000 0.817 278 P CB -0.148 31.540 31.700 -0.020 0.000 0.785 279 L N -0.190 121.046 121.223 0.022 0.000 2.027 279 L HA -0.065 4.275 4.340 0.000 0.000 0.206 279 L C 2.409 179.290 176.870 0.018 0.000 1.074 279 L CA 1.569 56.425 54.840 0.027 0.000 0.745 279 L CB -1.172 40.922 42.059 0.060 0.000 0.898 279 L HN -0.053 nan 8.230 nan 0.000 0.433 280 L N -0.619 120.618 121.223 0.024 0.000 2.217 280 L HA -0.134 4.206 4.340 0.000 0.000 0.211 280 L C 2.549 179.433 176.870 0.023 0.000 1.107 280 L CA 0.558 55.411 54.840 0.021 0.000 0.783 280 L CB -0.447 41.623 42.059 0.018 0.000 0.919 280 L HN 0.265 nan 8.230 nan 0.000 0.442 281 E N 0.287 120.501 120.200 0.024 0.000 2.107 281 E HA -0.196 4.154 4.350 0.000 0.000 0.191 281 E C 1.774 178.414 176.600 0.066 0.000 0.982 281 E CA 1.064 57.490 56.400 0.044 0.000 0.809 281 E CB -0.067 29.658 29.700 0.042 0.000 0.756 281 E HN 0.501 nan 8.360 nan 0.000 0.459 282 N N 0.402 119.115 118.700 0.020 0.000 2.135 282 N HA -0.056 4.684 4.740 0.000 0.000 0.186 282 N C 1.925 177.468 175.510 0.055 0.000 1.027 282 N CA 0.895 53.947 53.050 0.004 0.000 0.849 282 N CB 0.019 38.424 38.487 -0.137 0.000 1.002 282 N HN 0.034 nan 8.380 nan 0.000 0.425 283 I N 0.034 120.640 120.570 0.060 0.000 2.233 283 I HA -0.197 3.973 4.170 0.000 0.000 0.243 283 I C 2.075 178.281 176.117 0.149 0.000 1.093 283 I CA 1.114 62.489 61.300 0.126 0.000 1.380 283 I CB -0.387 37.629 38.000 0.026 0.000 1.067 283 I HN 0.310 nan 8.210 nan 0.000 0.413 284 S N 1.043 116.784 115.700 0.068 0.000 2.507 284 S HA -0.034 4.436 4.470 0.000 0.000 0.235 284 S C 1.909 176.544 174.600 0.059 0.000 0.988 284 S CA 0.784 59.014 58.200 0.051 0.000 0.944 284 S CB -0.223 62.984 63.200 0.013 0.000 0.762 284 S HN 0.400 nan 8.310 nan 0.000 0.526 285 A N 1.960 124.814 122.820 0.056 0.000 1.943 285 A HA 0.279 4.599 4.320 0.000 0.000 0.213 285 A C 2.326 179.854 177.584 -0.094 0.000 1.181 285 A CA 0.282 52.349 52.037 0.052 0.000 0.653 285 A CB -0.192 18.890 19.000 0.137 0.000 0.833 285 A HN 0.499 nan 8.150 nan 0.000 0.451 286 R N -2.075 118.261 120.500 -0.273 0.000 2.246 286 R HA 0.092 4.432 4.340 0.000 0.000 0.199 286 R C -0.588 175.447 176.300 -0.441 0.000 0.984 286 R CA 0.464 56.221 56.100 -0.572 0.000 1.015 286 R CB 0.086 29.952 30.300 -0.723 0.000 0.930 286 R HN 0.547 nan 8.270 nan 0.000 0.475 287 Y N -0.282 119.954 120.300 -0.107 0.000 2.747 287 Y HA 0.294 4.843 4.550 -0.000 0.000 0.362 287 Y C -1.936 173.918 175.900 -0.077 0.000 1.026 287 Y CA -2.648 55.409 58.100 -0.071 0.000 1.135 287 Y CB 1.329 39.756 38.460 -0.056 0.000 1.175 287 Y HN -0.074 nan 8.280 nan 0.000 0.643 288 P HA -0.209 nan 4.420 nan 0.000 0.217 288 P C 0.953 178.220 177.300 -0.054 0.000 1.148 288 P CA 1.613 64.709 63.100 -0.007 0.000 0.828 288 P CB 0.367 32.059 31.700 -0.013 0.000 0.783 289 Q N -1.104 118.646 119.800 -0.083 0.000 2.364 289 Q HA -0.085 4.255 4.340 0.000 0.000 0.207 289 Q C 1.899 177.659 176.000 -0.400 0.000 0.970 289 Q CA 0.665 56.325 55.803 -0.239 0.000 0.888 289 Q CB -1.338 27.246 28.738 -0.256 0.000 0.951 289 Q HN 0.200 nan 8.270 nan 0.000 0.469 290 L N 0.912 122.016 121.223 -0.199 0.000 2.127 290 L HA -0.199 4.141 4.340 0.000 0.000 0.211 290 L C 2.314 179.074 176.870 -0.183 0.000 1.089 290 L CA 1.843 56.573 54.840 -0.183 0.000 0.757 290 L CB -0.409 41.592 42.059 -0.096 0.000 0.899 290 L HN 0.165 nan 8.230 nan 0.000 0.434 291 R N 0.017 120.433 120.500 -0.140 0.000 2.097 291 R HA -0.241 4.099 4.340 0.000 0.000 0.236 291 R C 2.044 178.295 176.300 -0.082 0.000 1.135 291 R CA 2.273 58.313 56.100 -0.100 0.000 0.934 291 R CB -0.460 29.800 30.300 -0.067 0.000 0.846 291 R HN 0.462 nan 8.270 nan 0.000 0.431 292 E N -0.647 119.501 120.200 -0.087 0.000 2.077 292 E HA -0.172 4.178 4.350 0.000 0.000 0.193 292 E C 2.005 178.670 176.600 0.108 0.000 0.989 292 E CA 1.939 58.339 56.400 0.001 0.000 0.800 292 E CB -0.316 29.399 29.700 0.024 0.000 0.746 292 E HN 0.658 nan 8.360 nan 0.000 0.452 293 H N -0.373 118.680 119.070 -0.027 0.000 2.423 293 H HA -0.044 4.512 4.556 0.000 0.000 0.297 293 H C 1.577 176.872 175.328 -0.055 0.000 1.075 293 H CA 0.451 56.486 56.048 -0.022 0.000 1.342 293 H CB 0.178 29.941 29.762 0.001 0.000 1.395 293 H HN 0.096 nan 8.280 nan 0.000 0.530 294 I N 0.484 121.049 120.570 -0.008 0.000 2.406 294 I HA -0.181 3.989 4.170 0.000 0.000 0.249 294 I C 2.125 178.214 176.117 -0.047 0.000 1.122 294 I CA 0.907 62.140 61.300 -0.112 0.000 1.431 294 I CB -0.430 37.427 38.000 -0.239 0.000 1.087 294 I HN 0.334 nan 8.210 nan 0.000 0.424 295 M N 0.484 120.069 119.600 -0.024 0.000 2.123 295 M HA -0.047 4.433 4.480 0.000 0.000 0.263 295 M C 2.490 178.796 176.300 0.009 0.000 1.069 295 M CA 1.669 56.963 55.300 -0.010 0.000 1.133 295 M CB -1.314 31.282 32.600 -0.007 0.000 1.356 295 M HN 0.188 nan 8.290 nan 0.000 0.415 296 A N 0.856 123.694 122.820 0.028 0.000 1.855 296 A HA -0.029 4.291 4.320 0.000 0.000 0.213 296 A C 0.967 178.565 177.584 0.023 0.000 1.195 296 A CA 1.028 53.083 52.037 0.030 0.000 0.610 296 A CB -0.241 18.787 19.000 0.046 0.000 0.837 296 A HN 0.574 nan 8.150 nan 0.000 0.444 297 N N -0.122 118.597 118.700 0.031 0.000 2.791 297 N HA 0.196 4.936 4.740 0.000 0.000 0.265 297 N C -2.545 172.998 175.510 0.055 0.000 1.580 297 N CA -1.096 51.971 53.050 0.028 0.000 0.809 297 N CB 1.236 39.725 38.487 0.003 0.000 1.178 297 N HN 0.280 nan 8.380 nan 0.000 0.499 298 P HA -0.125 nan 4.420 nan 0.000 0.220 298 P C 0.542 177.917 177.300 0.125 0.000 1.148 298 P CA 1.258 64.409 63.100 0.085 0.000 0.803 298 P CB 0.501 32.230 31.700 0.048 0.000 0.782 299 E N 0.009 120.253 120.200 0.074 0.000 2.268 299 E HA -0.076 4.274 4.350 0.000 0.000 0.195 299 E C 2.021 178.653 176.600 0.053 0.000 0.995 299 E CA 0.642 57.076 56.400 0.056 0.000 0.836 299 E CB -1.364 28.353 29.700 0.029 0.000 0.763 299 E HN 0.122 nan 8.360 nan 0.000 0.491 300 V N 0.476 120.430 119.914 0.067 0.000 2.346 300 V HA -0.151 3.969 4.120 0.000 0.000 0.244 300 V C 1.925 178.066 176.094 0.079 0.000 1.037 300 V CA 1.514 63.844 62.300 0.049 0.000 1.029 300 V CB -0.520 31.322 31.823 0.031 0.000 0.663 300 V HN 0.253 nan 8.190 nan 0.000 0.454 301 F N 0.691 120.633 119.950 -0.014 0.000 2.161 301 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 301 F C 2.187 177.976 175.800 -0.020 0.000 1.089 301 F CA 1.718 59.710 58.000 -0.013 0.000 1.282 301 F CB -0.112 38.887 39.000 -0.002 0.000 1.010 301 F HN -0.053 nan 8.300 nan 0.000 0.485 302 V N 0.276 120.228 119.914 0.063 0.000 2.343 302 V HA -0.309 3.811 4.120 0.000 0.000 0.247 302 V C 2.629 178.663 176.094 -0.100 0.000 1.051 302 V CA 2.013 64.294 62.300 -0.033 0.000 1.036 302 V CB -1.020 30.829 31.823 0.042 0.000 0.654 302 V HN 0.591 nan 8.190 nan 0.000 0.451 303 S N -0.000 115.661 115.700 -0.065 0.000 2.368 303 S HA -0.289 4.181 4.470 0.000 0.000 0.224 303 S C 2.080 176.615 174.600 -0.109 0.000 1.029 303 S CA 1.885 60.044 58.200 -0.068 0.000 0.988 303 S CB -0.652 62.523 63.200 -0.041 0.000 0.838 303 S HN 0.536 nan 8.310 nan 0.000 0.462 304 M N 0.900 120.414 119.600 -0.144 0.000 2.144 304 M HA -0.063 4.417 4.480 0.000 0.000 0.260 304 M C 1.933 178.095 176.300 -0.230 0.000 1.067 304 M CA 1.568 56.762 55.300 -0.177 0.000 1.095 304 M CB -0.352 32.123 32.600 -0.207 0.000 1.365 304 M HN 0.396 nan 8.290 nan 0.000 0.406 305 L N -0.205 120.833 121.223 -0.309 0.000 2.131 305 L HA -0.133 4.207 4.340 0.000 0.000 0.206 305 L C 2.216 178.987 176.870 -0.165 0.000 1.087 305 L CA 0.671 55.341 54.840 -0.283 0.000 0.767 305 L CB -0.386 41.460 42.059 -0.355 0.000 0.917 305 L HN 0.356 nan 8.230 nan 0.000 0.441 306 L N -0.647 120.498 121.223 -0.130 0.000 2.376 306 L HA -0.126 4.214 4.340 0.000 0.000 0.219 306 L C 2.300 179.125 176.870 -0.076 0.000 1.133 306 L CA 0.447 55.236 54.840 -0.086 0.000 0.816 306 L CB -0.184 41.837 42.059 -0.064 0.000 0.933 306 L HN 0.242 nan 8.230 nan 0.000 0.449 307 E N 0.544 120.692 120.200 -0.088 0.000 2.057 307 E HA -0.050 4.300 4.350 0.000 0.000 0.190 307 E C 2.193 178.749 176.600 -0.073 0.000 0.969 307 E CA 1.147 57.504 56.400 -0.072 0.000 0.812 307 E CB -0.116 29.541 29.700 -0.070 0.000 0.777 307 E HN 0.235 nan 8.360 nan 0.000 0.455 308 A N 0.144 122.909 122.820 -0.092 0.000 1.971 308 A HA -0.258 4.062 4.320 0.000 0.000 0.231 308 A C 1.113 178.655 177.584 -0.069 0.000 1.546 308 A CA 2.256 54.240 52.037 -0.088 0.000 0.716 308 A CB -0.672 18.262 19.000 -0.110 0.000 0.839 308 A HN 0.178 nan 8.150 nan 0.000 0.513 348 S N -0.244 115.509 115.700 0.090 0.000 2.671 348 S HA 0.955 5.425 4.470 0.000 0.000 0.299 348 S C -0.989 173.719 174.600 0.181 0.000 1.116 348 S CA -0.695 57.554 58.200 0.082 0.000 0.912 348 S CB 1.519 64.718 63.200 -0.001 0.000 1.130 348 S HN 1.156 nan 8.310 nan 0.000 0.501 349 F N 0.132 120.077 119.950 -0.007 0.000 2.711 349 F HA 0.804 5.331 4.527 0.000 0.000 0.313 349 F C -1.281 174.511 175.800 -0.013 0.000 1.141 349 F CA -0.962 57.032 58.000 -0.009 0.000 0.941 349 F CB 1.022 40.015 39.000 -0.010 0.000 1.349 349 F HN 0.677 nan 8.300 nan 0.000 0.464 350 Q N 0.906 120.784 119.800 0.130 0.000 2.534 350 Q HA 0.636 4.976 4.340 0.000 0.000 0.290 350 Q C -1.819 174.255 176.000 0.122 0.000 0.991 350 Q CA -1.389 54.412 55.803 -0.003 0.000 0.783 350 Q CB 2.712 31.427 28.738 -0.039 0.000 1.470 350 Q HN 1.214 nan 8.270 nan 0.000 0.406 351 V N -0.655 119.285 119.914 0.043 0.000 2.333 351 V HA 0.582 4.702 4.120 0.000 0.000 0.274 351 V C -1.247 174.795 176.094 -0.087 0.000 1.028 351 V CA -0.004 62.300 62.300 0.007 0.000 0.851 351 V CB 0.996 32.814 31.823 -0.008 0.000 1.000 351 V HN 0.754 nan 8.190 nan 0.000 0.456 352 D N 3.736 124.093 120.400 -0.073 0.000 2.423 352 D HA 0.481 5.121 4.640 0.000 0.000 0.235 352 D C -0.983 175.261 176.300 -0.092 0.000 1.011 352 D CA -0.173 53.778 54.000 -0.081 0.000 0.963 352 D CB 2.169 42.979 40.800 0.017 0.000 1.349 352 D HN 0.653 nan 8.370 nan 0.000 0.508 353 Y N -0.126 120.226 120.300 0.087 0.000 2.453 353 Y HA 0.207 4.756 4.550 -0.000 0.000 0.326 353 Y C 1.298 177.262 175.900 0.107 0.000 1.186 353 Y CA -0.604 57.571 58.100 0.125 0.000 1.200 353 Y CB 1.448 40.002 38.460 0.157 0.000 1.247 353 Y HN 0.063 nan 8.280 nan 0.000 0.482 354 T N 4.088 118.835 114.554 0.322 0.000 2.937 354 T HA -0.023 4.327 4.350 0.000 0.000 0.316 354 T C -1.695 173.097 174.700 0.154 0.000 1.079 354 T CA -0.742 61.477 62.100 0.198 0.000 1.131 354 T CB 0.603 69.584 68.868 0.188 0.000 1.000 354 T HN 0.483 nan 8.240 nan 0.000 0.549 355 P HA -0.087 nan 4.420 nan 0.000 0.218 355 P C 1.448 178.778 177.300 0.051 0.000 1.149 355 P CA 0.709 63.852 63.100 0.071 0.000 0.817 355 P CB 0.182 31.916 31.700 0.056 0.000 0.785 356 E N -0.037 120.200 120.200 0.062 0.000 2.072 356 E HA -0.205 4.145 4.350 0.000 0.000 0.191 356 E C 1.169 177.780 176.600 0.019 0.000 0.985 356 E CA 1.272 57.700 56.400 0.047 0.000 0.801 356 E CB -0.375 29.367 29.700 0.070 0.000 0.750 356 E HN 0.179 nan 8.360 nan 0.000 0.452 357 D N 0.823 121.251 120.400 0.047 0.000 2.123 357 D HA -0.130 4.510 4.640 0.000 0.000 0.200 357 D C 1.629 177.787 176.300 -0.236 0.000 0.976 357 D CA 0.710 54.664 54.000 -0.076 0.000 0.831 357 D CB -0.312 40.568 40.800 0.134 0.000 0.974 357 D HN 0.214 nan 8.370 nan 0.000 0.469 358 D N 1.016 121.383 120.400 -0.054 0.000 2.104 358 D HA -0.145 4.495 4.640 0.000 0.000 0.194 358 D C 2.133 178.369 176.300 -0.106 0.000 0.994 358 D CA 0.997 54.972 54.000 -0.041 0.000 0.830 358 D CB -0.031 40.806 40.800 0.061 0.000 0.959 358 D HN 0.311 nan 8.370 nan 0.000 0.452 359 Q N 0.189 119.941 119.800 -0.080 0.000 2.084 359 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 359 Q C 2.210 178.129 176.000 -0.135 0.000 0.978 359 Q CA 1.412 57.168 55.803 -0.078 0.000 0.844 359 Q CB -0.092 28.622 28.738 -0.039 0.000 0.898 359 Q HN 0.206 nan 8.270 nan 0.000 0.426 360 A N 0.933 123.627 122.820 -0.209 0.000 1.873 360 A HA -0.167 4.153 4.320 0.000 0.000 0.215 360 A C 2.065 179.400 177.584 -0.415 0.000 1.186 360 A CA 1.108 52.976 52.037 -0.283 0.000 0.616 360 A CB -0.645 18.155 19.000 -0.334 0.000 0.823 360 A HN 0.299 nan 8.150 nan 0.000 0.442 361 I N 0.750 120.966 120.570 -0.591 0.000 2.163 361 I HA -0.285 3.885 4.170 0.000 0.000 0.243 361 I C 2.895 178.859 176.117 -0.254 0.000 1.085 361 I CA 1.809 62.794 61.300 -0.526 0.000 1.347 361 I CB -0.270 37.413 38.000 -0.528 0.000 1.044 361 I HN 0.534 nan 8.210 nan 0.000 0.408 362 S N 0.433 116.029 115.700 -0.174 0.000 2.428 362 S HA -0.165 4.305 4.470 0.000 0.000 0.230 362 S C 2.115 176.677 174.600 -0.064 0.000 1.014 362 S CA 0.584 58.731 58.200 -0.087 0.000 0.957 362 S CB -0.405 62.761 63.200 -0.056 0.000 0.784 362 S HN 0.358 nan 8.310 nan 0.000 0.499 363 R N 0.610 121.061 120.500 -0.081 0.000 2.092 363 R HA 0.145 4.485 4.340 0.000 0.000 0.231 363 R C 2.172 178.461 176.300 -0.018 0.000 1.119 363 R CA 1.295 57.369 56.100 -0.043 0.000 0.970 363 R CB -0.375 29.895 30.300 -0.050 0.000 0.864 363 R HN 0.457 nan 8.270 nan 0.000 0.440 364 L N -0.772 120.420 121.223 -0.052 0.000 2.156 364 L HA -0.176 4.164 4.340 0.000 0.000 0.208 364 L C 2.478 179.391 176.870 0.072 0.000 1.095 364 L CA 0.631 55.465 54.840 -0.010 0.000 0.770 364 L CB -0.210 41.790 42.059 -0.099 0.000 0.914 364 L HN 0.324 nan 8.230 nan 0.000 0.439 365 C N 0.652 119.968 119.300 0.026 0.000 2.422 365 C HA -0.153 4.307 4.460 0.000 0.000 0.279 365 C C 2.542 177.560 174.990 0.047 0.000 1.305 365 C CA 1.094 60.148 59.018 0.060 0.000 1.757 365 C CB -0.963 26.783 27.740 0.011 0.000 1.962 365 C HN 0.625 nan 8.230 nan 0.000 0.499 366 E N 0.916 121.133 120.200 0.030 0.000 2.472 366 E HA -0.119 4.231 4.350 0.000 0.000 0.200 366 E C 1.335 177.952 176.600 0.028 0.000 1.046 366 E CA 0.823 57.234 56.400 0.018 0.000 0.871 366 E CB -0.352 29.357 29.700 0.016 0.000 0.806 366 E HN 0.640 nan 8.360 nan 0.000 0.533 367 L N 0.665 121.933 121.223 0.075 0.000 2.612 367 L HA 0.208 4.548 4.340 0.000 0.000 0.230 367 L C 0.922 177.672 176.870 -0.199 0.000 1.140 367 L CA 0.326 55.227 54.840 0.102 0.000 0.896 367 L CB -0.121 42.135 42.059 0.328 0.000 1.065 367 L HN 0.392 nan 8.230 nan 0.000 0.447 368 G N 0.332 108.999 108.800 -0.221 0.000 2.370 368 G HA2 -0.261 3.699 3.960 0.000 0.000 0.268 368 G HA3 -0.261 3.699 3.960 0.000 0.000 0.268 368 G C -0.435 174.050 174.900 -0.691 0.000 1.122 368 G CA -0.495 44.372 45.100 -0.388 0.000 0.963 368 G HN 0.174 nan 8.290 nan 0.000 0.500 369 F N -0.931 118.969 119.950 -0.084 0.000 2.588 369 F HA 0.634 5.162 4.527 0.000 0.000 0.314 369 F C 0.448 176.208 175.800 -0.067 0.000 1.069 369 F CA -1.291 56.649 58.000 -0.099 0.000 0.931 369 F CB 1.637 40.543 39.000 -0.156 0.000 1.260 369 F HN 0.036 nan 8.300 nan 0.000 0.465 370 E N 1.127 121.420 120.200 0.155 0.000 2.366 370 E HA 0.097 4.447 4.350 0.000 0.000 0.266 370 E C 1.139 177.779 176.600 0.066 0.000 1.015 370 E CA 0.292 56.738 56.400 0.078 0.000 0.906 370 E CB 0.726 30.464 29.700 0.063 0.000 0.979 370 E HN 0.498 nan 8.360 nan 0.000 0.443 371 R N 3.168 123.694 120.500 0.044 0.000 2.105 371 R HA -0.178 4.162 4.340 0.000 0.000 0.239 371 R C 1.335 177.654 176.300 0.031 0.000 1.135 371 R CA 2.116 58.232 56.100 0.028 0.000 0.967 371 R CB -0.024 30.294 30.300 0.030 0.000 0.861 371 R HN 0.745 nan 8.270 nan 0.000 0.442 372 D N -0.002 120.425 120.400 0.045 0.000 2.264 372 D HA -0.204 4.436 4.640 0.000 0.000 0.208 372 D C 1.881 178.206 176.300 0.041 0.000 0.966 372 D CA 0.742 54.775 54.000 0.055 0.000 0.864 372 D CB -0.146 40.686 40.800 0.054 0.000 0.933 372 D HN 0.363 nan 8.370 nan 0.000 0.499 373 L N 0.584 121.822 121.223 0.024 0.000 2.034 373 L HA -0.111 4.229 4.340 0.000 0.000 0.203 373 L C 2.648 179.493 176.870 -0.041 0.000 1.074 373 L CA 0.620 55.459 54.840 -0.003 0.000 0.748 373 L CB -0.215 41.844 42.059 0.001 0.000 0.905 373 L HN -0.112 nan 8.230 nan 0.000 0.439 374 V N 0.854 120.731 119.914 -0.063 0.000 2.370 374 V HA -0.370 3.750 4.120 0.000 0.000 0.252 374 V C 2.420 178.460 176.094 -0.090 0.000 1.068 374 V CA 2.127 64.357 62.300 -0.117 0.000 1.061 374 V CB -0.439 31.316 31.823 -0.114 0.000 0.656 374 V HN 0.391 nan 8.190 nan 0.000 0.455 375 I N -0.909 119.634 120.570 -0.045 0.000 2.315 375 I HA -0.268 3.902 4.170 0.000 0.000 0.248 375 I C 2.656 178.861 176.117 0.148 0.000 1.117 375 I CA 1.416 62.722 61.300 0.010 0.000 1.404 375 I CB -0.374 37.674 38.000 0.080 0.000 1.071 375 I HN 0.398 nan 8.210 nan 0.000 0.419 376 Q N 0.262 120.119 119.800 0.096 0.000 1.967 376 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 376 Q C 2.510 178.547 176.000 0.062 0.000 0.985 376 Q CA 2.415 58.277 55.803 0.098 0.000 0.839 376 Q CB -0.352 28.413 28.738 0.045 0.000 0.906 376 Q HN 0.574 nan 8.270 nan 0.000 0.423 377 V N -1.383 118.525 119.914 -0.011 0.000 2.407 377 V HA -0.271 3.849 4.120 0.000 0.000 0.248 377 V C 2.085 178.140 176.094 -0.066 0.000 1.055 377 V CA 1.925 64.193 62.300 -0.054 0.000 1.049 377 V CB -1.122 30.630 31.823 -0.117 0.000 0.662 377 V HN 0.378 nan 8.190 nan 0.000 0.455 378 Y N 1.437 121.601 120.300 -0.226 0.000 2.114 378 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 378 Y C 2.085 177.770 175.900 -0.357 0.000 1.165 378 Y CA 2.198 60.083 58.100 -0.359 0.000 1.148 378 Y CB -0.602 37.517 38.460 -0.568 0.000 0.972 378 Y HN 0.301 nan 8.280 nan 0.000 0.504 379 F N -0.756 119.123 119.950 -0.118 0.000 2.748 379 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 379 F C 2.268 177.959 175.800 -0.181 0.000 1.154 379 F CA 0.370 58.251 58.000 -0.199 0.000 1.446 379 F CB -0.220 38.738 39.000 -0.071 0.000 1.112 379 F HN 0.167 nan 8.300 nan 0.000 0.584 380 A N -1.456 121.360 122.820 -0.007 0.000 1.984 380 A HA -0.050 4.270 4.320 0.000 0.000 0.214 380 A C 1.526 179.058 177.584 -0.086 0.000 1.173 380 A CA 0.585 52.602 52.037 -0.032 0.000 0.673 380 A CB -0.974 18.012 19.000 -0.024 0.000 0.830 380 A HN 0.377 nan 8.150 nan 0.000 0.453 381 C N 0.921 120.133 119.300 -0.147 0.000 2.305 381 C HA 0.273 4.733 4.460 0.000 0.000 0.361 381 C C 0.661 175.526 174.990 -0.208 0.000 1.312 381 C CA -0.108 58.813 59.018 -0.162 0.000 1.705 381 C CB -2.279 25.358 27.740 -0.172 0.000 1.882 381 C HN 0.737 nan 8.230 nan 0.000 0.587 382 D N 1.885 122.175 120.400 -0.185 0.000 2.692 382 D HA -0.225 4.415 4.640 0.000 0.000 0.233 382 D C 0.382 176.506 176.300 -0.294 0.000 1.172 382 D CA 0.869 54.762 54.000 -0.178 0.000 0.636 382 D CB -1.011 39.720 40.800 -0.116 0.000 1.028 382 D HN 0.730 nan 8.370 nan 0.000 0.419 383 K N -1.673 118.382 120.400 -0.575 0.000 3.096 383 K HA -0.304 4.016 4.320 0.000 0.000 0.266 383 K C -0.435 175.779 176.600 -0.642 0.000 1.043 383 K CA 0.798 56.452 56.287 -1.054 0.000 0.758 383 K CB -1.835 30.323 32.500 -0.571 0.000 1.260 383 K HN 0.521 nan 8.250 nan 0.000 0.481 384 N N 0.804 119.230 118.700 -0.457 0.000 2.469 384 N HA 0.118 4.858 4.740 0.000 0.000 0.253 384 N C 0.714 176.168 175.510 -0.093 0.000 0.970 384 N CA -0.455 52.479 53.050 -0.193 0.000 0.940 384 N CB 1.228 39.634 38.487 -0.135 0.000 1.128 384 N HN 0.266 nan 8.380 nan 0.000 0.503 385 E N 2.227 122.441 120.200 0.023 0.000 2.038 385 E HA -0.254 4.096 4.350 0.000 0.000 0.195 385 E C 1.172 177.790 176.600 0.029 0.000 1.000 385 E CA 1.519 57.965 56.400 0.078 0.000 0.803 385 E CB 0.197 29.942 29.700 0.074 0.000 0.750 385 E HN 0.725 nan 8.360 nan 0.000 0.448 386 E N 0.449 120.659 120.200 0.016 0.000 2.106 386 E HA -0.168 4.182 4.350 0.000 0.000 0.192 386 E C 1.981 178.586 176.600 0.008 0.000 0.984 386 E CA 1.173 57.585 56.400 0.021 0.000 0.806 386 E CB -0.477 29.232 29.700 0.016 0.000 0.750 386 E HN 0.309 nan 8.360 nan 0.000 0.458 387 A N 1.822 124.630 122.820 -0.020 0.000 1.969 387 A HA 0.137 4.457 4.320 0.000 0.000 0.218 387 A C 2.478 180.033 177.584 -0.050 0.000 1.169 387 A CA 1.925 53.941 52.037 -0.035 0.000 0.635 387 A CB -0.572 18.394 19.000 -0.057 0.000 0.810 387 A HN 0.368 nan 8.150 nan 0.000 0.445 388 A N -0.101 122.682 122.820 -0.061 0.000 1.929 388 A HA 0.242 4.562 4.320 0.000 0.000 0.216 388 A C 2.479 179.981 177.584 -0.137 0.000 1.176 388 A CA 1.781 53.763 52.037 -0.093 0.000 0.628 388 A CB -0.937 18.036 19.000 -0.046 0.000 0.816 388 A HN 0.952 nan 8.150 nan 0.000 0.444 389 A N 0.755 123.532 122.820 -0.071 0.000 1.865 389 A HA -0.254 4.066 4.320 0.000 0.000 0.217 389 A C 1.896 179.499 177.584 0.032 0.000 1.191 389 A CA 1.825 53.834 52.037 -0.047 0.000 0.623 389 A CB -1.014 18.073 19.000 0.145 0.000 0.826 389 A HN 0.734 nan 8.150 nan 0.000 0.444 390 N N 0.026 118.779 118.700 0.088 0.000 2.043 390 N HA -0.151 4.589 4.740 0.000 0.000 0.193 390 N C 1.522 177.053 175.510 0.036 0.000 1.037 390 N CA 1.467 54.585 53.050 0.113 0.000 0.851 390 N CB -0.338 38.185 38.487 0.059 0.000 1.027 390 N HN 0.361 nan 8.380 nan 0.000 0.422 391 I N 1.354 121.898 120.570 -0.045 0.000 2.335 391 I HA -0.200 3.970 4.170 0.000 0.000 0.251 391 I C 2.071 178.100 176.117 -0.145 0.000 1.129 391 I CA 1.171 62.425 61.300 -0.077 0.000 1.402 391 I CB -1.238 36.706 38.000 -0.094 0.000 1.069 391 I HN 0.228 nan 8.210 nan 0.000 0.424 392 L N -0.709 120.333 121.223 -0.302 0.000 2.007 392 L HA -0.133 4.207 4.340 0.000 0.000 0.205 392 L C 2.498 179.163 176.870 -0.341 0.000 1.073 392 L CA 1.294 55.773 54.840 -0.602 0.000 0.744 392 L CB -0.638 40.572 42.059 -1.415 0.000 0.898 392 L HN 0.021 nan 8.230 nan 0.000 0.435 393 F N 0.343 120.259 119.950 -0.057 0.000 1.990 393 F HA -0.258 4.269 4.527 -0.000 0.000 0.293 393 F C 2.960 178.795 175.800 0.058 0.000 1.216 393 F CA 1.511 59.583 58.000 0.119 0.000 1.155 393 F CB -0.866 38.208 39.000 0.123 0.000 0.979 393 F HN 0.091 nan 8.300 nan 0.000 0.487 394 S N 0.062 115.925 115.700 0.272 0.000 2.414 394 S HA -0.210 4.260 4.470 0.000 0.000 0.225 394 S C 0.857 175.507 174.600 0.084 0.000 1.041 394 S CA 1.281 59.563 58.200 0.136 0.000 1.114 394 S CB -1.133 62.122 63.200 0.091 0.000 1.064 394 S HN 0.248 nan 8.310 nan 0.000 0.420 395 D N 0.000 120.428 120.400 0.047 0.000 6.856 395 D HA 0.000 4.640 4.640 0.000 0.000 0.175 395 D CA 0.000 54.010 54.000 0.016 0.000 0.868 395 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 395 D HN 0.000 nan 8.370 nan 0.000 0.683