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 1yo5_1_C DATA FIRST_RESID 247 DATA SEQUENCE QPIHLWQFLK ELLLKPHSYG RFIRWLNKEK GIFKIEDSAQ VARLWGIRKN DATA SEQUENCE RPAMNYDKLS RSIRQYYKKG IIRKPDISQR LVYQFVHP 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 247 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 247 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 248 P HA 0.560 nan 4.420 nan 0.000 0.269 248 P C -0.048 177.214 177.300 -0.064 0.000 1.215 248 P CA -0.642 62.444 63.100 -0.023 0.000 0.780 248 P CB 0.434 32.139 31.700 0.010 0.000 0.898 249 I N 1.865 122.411 120.570 -0.040 0.000 2.815 249 I HA -0.060 4.047 4.170 -0.106 0.000 0.291 249 I C 0.493 176.690 176.117 0.133 0.000 1.209 249 I CA 0.420 61.695 61.300 -0.042 0.000 1.431 249 I CB 0.021 38.073 38.000 0.086 0.000 1.351 249 I HN 0.356 nan 8.210 nan 0.000 0.585 250 H N 5.852 124.921 119.070 -0.002 0.000 2.505 250 H HA 0.152 4.644 4.556 -0.106 0.000 0.355 250 H C 0.718 176.009 175.328 -0.063 0.000 1.179 250 H CA -0.825 55.235 56.048 0.021 0.000 1.343 250 H CB 1.079 30.773 29.762 -0.114 0.000 1.501 250 H HN 0.679 nan 8.280 nan 0.000 0.569 251 L N 2.488 123.765 121.223 0.091 0.000 2.046 251 L HA -0.181 4.095 4.340 -0.106 0.000 0.208 251 L C 2.161 178.998 176.870 -0.056 0.000 1.077 251 L CA 1.384 55.968 54.840 -0.428 0.000 0.747 251 L CB -0.640 41.142 42.059 -0.462 0.000 0.896 251 L HN 0.802 nan 8.230 nan 0.000 0.432 252 W N -0.403 120.980 121.300 0.138 0.000 2.363 252 W HA -0.219 4.375 4.660 -0.109 0.000 0.296 252 W C 1.807 178.395 176.519 0.116 0.000 1.212 252 W CA 1.060 58.458 57.345 0.088 0.000 1.260 252 W CB -1.176 28.194 29.460 -0.149 0.000 1.131 252 W HN 0.339 nan 8.180 nan 0.000 0.530 253 Q N 0.228 119.632 119.800 -0.661 0.000 2.083 253 Q HA -0.151 4.125 4.340 -0.106 0.000 0.198 253 Q C 2.255 178.118 176.000 -0.228 0.000 0.969 253 Q CA 1.907 57.310 55.803 -0.666 0.000 0.838 253 Q CB -0.757 27.440 28.738 -0.901 0.000 0.900 253 Q HN 0.284 nan 8.270 nan 0.000 0.436 254 F N 1.564 121.358 119.950 -0.259 0.000 2.095 254 F HA -0.234 4.227 4.527 -0.110 0.000 0.298 254 F C 1.739 177.426 175.800 -0.187 0.000 1.104 254 F CA 1.375 59.278 58.000 -0.161 0.000 1.232 254 F CB -0.144 38.787 39.000 -0.116 0.000 0.987 254 F HN -0.043 nan 8.300 nan 0.000 0.475 255 L N 0.145 121.273 121.223 -0.158 0.000 2.046 255 L HA -0.241 4.035 4.340 -0.106 0.000 0.208 255 L C 2.504 179.188 176.870 -0.311 0.000 1.077 255 L CA 1.648 56.325 54.840 -0.272 0.000 0.747 255 L CB -0.750 41.216 42.059 -0.155 0.000 0.896 255 L HN 0.094 nan 8.230 nan 0.000 0.432 256 K N -0.177 120.129 120.400 -0.156 0.000 2.097 256 K HA -0.232 4.024 4.320 -0.106 0.000 0.206 256 K C 2.058 178.548 176.600 -0.183 0.000 1.049 256 K CA 1.364 57.538 56.287 -0.187 0.000 0.933 256 K CB -0.106 32.303 32.500 -0.153 0.000 0.717 256 K HN 0.300 nan 8.250 nan 0.000 0.442 257 E N 1.043 121.103 120.200 -0.233 0.000 2.058 257 E HA -0.207 4.079 4.350 -0.106 0.000 0.194 257 E C 1.982 178.433 176.600 -0.249 0.000 0.997 257 E CA 1.081 57.350 56.400 -0.218 0.000 0.801 257 E CB 0.016 29.558 29.700 -0.263 0.000 0.746 257 E HN 0.235 nan 8.360 nan 0.000 0.450 258 L N 0.392 121.319 121.223 -0.493 0.000 2.093 258 L HA -0.177 4.099 4.340 -0.106 0.000 0.208 258 L C 2.566 179.341 176.870 -0.157 0.000 1.085 258 L CA 0.678 55.218 54.840 -0.500 0.000 0.755 258 L CB -0.294 41.327 42.059 -0.730 0.000 0.904 258 L HN 0.231 nan 8.230 nan 0.000 0.435 259 L N -0.627 120.431 121.223 -0.276 0.000 2.275 259 L HA -0.189 4.087 4.340 -0.106 0.000 0.215 259 L C 2.407 179.254 176.870 -0.037 0.000 1.119 259 L CA 0.385 55.022 54.840 -0.339 0.000 0.790 259 L CB -0.226 41.351 42.059 -0.804 0.000 0.919 259 L HN 0.245 nan 8.230 nan 0.000 0.443 260 L N -0.077 121.172 121.223 0.044 0.000 2.201 260 L HA -0.102 4.174 4.340 -0.106 0.000 0.212 260 L C 0.880 177.826 176.870 0.127 0.000 1.105 260 L CA 1.709 56.626 54.840 0.128 0.000 0.775 260 L CB -0.169 41.938 42.059 0.080 0.000 0.913 260 L HN 0.047 nan 8.230 nan 0.000 0.440 261 K N 0.205 120.690 120.400 0.141 0.000 2.682 261 K HA 0.275 4.532 4.320 -0.106 0.000 0.189 261 K C -1.891 174.769 176.600 0.100 0.000 1.062 261 K CA -1.399 54.963 56.287 0.125 0.000 0.997 261 K CB 0.819 33.390 32.500 0.119 0.000 1.405 261 K HN 0.012 nan 8.250 nan 0.000 0.588 262 P HA -0.233 nan 4.420 nan 0.000 0.219 262 P C 1.105 178.387 177.300 -0.029 0.000 1.146 262 P CA 1.367 64.486 63.100 0.033 0.000 0.808 262 P CB 0.219 31.955 31.700 0.061 0.000 0.779 263 H N 0.462 119.483 119.070 -0.083 0.000 2.353 263 H HA -0.099 4.394 4.556 -0.106 0.000 0.298 263 H C 1.757 176.958 175.328 -0.212 0.000 1.103 263 H CA 2.616 58.592 56.048 -0.120 0.000 1.293 263 H CB -0.181 29.526 29.762 -0.091 0.000 1.372 263 H HN 0.016 nan 8.280 nan 0.000 0.501 264 S N -1.201 114.367 115.700 -0.220 0.000 2.388 264 S HA -0.031 4.376 4.470 -0.106 0.000 0.223 264 S C 0.970 175.174 174.600 -0.660 0.000 1.034 264 S CA 0.957 58.828 58.200 -0.549 0.000 0.963 264 S CB 0.054 62.680 63.200 -0.958 0.000 0.827 264 S HN 0.565 nan 8.310 nan 0.000 0.481 265 Y N 0.567 120.787 120.300 -0.134 0.000 2.557 265 Y HA 0.381 4.868 4.550 -0.105 0.000 0.247 265 Y C 2.163 177.882 175.900 -0.302 0.000 1.164 265 Y CA -0.452 57.543 58.100 -0.174 0.000 1.218 265 Y CB -0.028 38.448 38.460 0.026 0.000 1.210 265 Y HN 0.294 nan 8.280 nan 0.000 0.529 266 G N 0.536 109.221 108.800 -0.191 0.000 2.470 266 G HA2 -0.205 3.691 3.960 -0.106 0.000 0.220 266 G HA3 -0.205 3.691 3.960 -0.106 0.000 0.220 266 G C 1.581 176.378 174.900 -0.173 0.000 1.121 266 G CA 0.576 45.596 45.100 -0.133 0.000 0.766 266 G HN 0.179 nan 8.290 nan 0.000 0.553 267 R N -0.527 119.749 120.500 -0.374 0.000 2.299 267 R HA 0.277 4.554 4.340 -0.106 0.000 0.197 267 R C 1.555 177.789 176.300 -0.111 0.000 0.971 267 R CA 0.293 56.219 56.100 -0.289 0.000 1.030 267 R CB -0.301 29.788 30.300 -0.351 0.000 0.932 267 R HN 0.570 nan 8.270 nan 0.000 0.477 268 F N -1.626 118.359 119.950 0.058 0.000 2.500 268 F HA 0.372 4.833 4.527 -0.110 0.000 0.285 268 F C 0.803 176.632 175.800 0.048 0.000 1.088 268 F CA -0.374 57.663 58.000 0.062 0.000 1.432 268 F CB 0.936 39.995 39.000 0.098 0.000 1.131 268 F HN -0.160 nan 8.300 nan 0.000 0.582 269 I N 0.998 121.676 120.570 0.180 0.000 2.743 269 I HA 0.330 4.437 4.170 -0.106 0.000 0.292 269 I C -1.426 174.694 176.117 0.005 0.000 1.343 269 I CA -0.677 60.682 61.300 0.099 0.000 1.038 269 I CB 1.915 39.951 38.000 0.060 0.000 1.311 269 I HN 0.079 nan 8.210 nan 0.000 0.426 270 R N 4.405 124.912 120.500 0.012 0.000 2.739 270 R HA 0.429 4.706 4.340 -0.106 0.000 0.271 270 R C -2.236 174.089 176.300 0.042 0.000 1.010 270 R CA -0.916 55.175 56.100 -0.015 0.000 0.897 270 R CB 0.895 31.229 30.300 0.057 0.000 1.236 270 R HN 0.503 nan 8.270 nan 0.000 0.466 271 W N 2.374 123.778 121.300 0.174 0.000 2.253 271 W HA 0.206 4.800 4.660 -0.110 0.000 0.322 271 W C 1.105 177.707 176.519 0.140 0.000 1.342 271 W CA -0.644 56.815 57.345 0.190 0.000 1.218 271 W CB 0.740 30.286 29.460 0.143 0.000 1.205 271 W HN 0.442 nan 8.180 nan 0.000 0.551 272 L N 2.346 123.814 121.223 0.407 0.000 2.145 272 L HA 0.048 4.324 4.340 -0.106 0.000 0.201 272 L C 0.912 177.906 176.870 0.207 0.000 1.075 272 L CA 0.760 55.742 54.840 0.236 0.000 0.773 272 L CB -0.257 41.894 42.059 0.154 0.000 0.936 272 L HN 0.424 nan 8.230 nan 0.000 0.451 273 N N 0.136 118.980 118.700 0.240 0.000 2.609 273 N HA 0.080 4.757 4.740 -0.106 0.000 0.268 273 N C 0.287 175.846 175.510 0.081 0.000 1.106 273 N CA -0.065 53.062 53.050 0.129 0.000 0.823 273 N CB 1.619 40.158 38.487 0.087 0.000 1.263 273 N HN -0.004 nan 8.380 nan 0.000 0.533 274 K N 1.733 122.091 120.400 -0.070 0.000 2.057 274 K HA -0.096 4.160 4.320 -0.106 0.000 0.207 274 K C 1.253 177.575 176.600 -0.464 0.000 1.049 274 K CA 1.065 57.040 56.287 -0.520 0.000 0.931 274 K CB 0.213 32.366 32.500 -0.578 0.000 0.714 274 K HN 0.442 nan 8.250 nan 0.000 0.440 275 E N 1.276 121.340 120.200 -0.228 0.000 2.077 275 E HA -0.181 4.105 4.350 -0.106 0.000 0.193 275 E C 1.275 177.818 176.600 -0.096 0.000 0.989 275 E CA 1.413 57.719 56.400 -0.157 0.000 0.800 275 E CB 0.151 29.796 29.700 -0.091 0.000 0.746 275 E HN 0.261 nan 8.360 nan 0.000 0.452 276 K N -0.934 119.441 120.400 -0.041 0.000 2.487 276 K HA 0.059 4.315 4.320 -0.106 0.000 0.192 276 K C 0.860 177.518 176.600 0.096 0.000 1.027 276 K CA 0.494 56.793 56.287 0.020 0.000 1.054 276 K CB 0.215 32.734 32.500 0.031 0.000 0.824 276 K HN 0.273 nan 8.250 nan 0.000 0.510 277 G N 2.096 110.954 108.800 0.097 0.000 2.176 277 G HA2 -0.256 3.641 3.960 -0.106 0.000 0.252 277 G HA3 -0.256 3.641 3.960 -0.106 0.000 0.252 277 G C -0.014 175.319 174.900 0.722 0.000 1.024 277 G CA -0.132 45.202 45.100 0.389 0.000 0.755 277 G HN 0.261 nan 8.290 nan 0.000 0.507 278 I N 0.965 121.850 120.570 0.526 0.000 2.304 278 I HA 0.569 4.675 4.170 -0.106 0.000 0.291 278 I C 0.552 177.009 176.117 0.568 0.000 1.018 278 I CA -1.033 60.506 61.300 0.398 0.000 1.260 278 I CB 0.408 38.510 38.000 0.171 0.000 1.390 278 I HN 0.198 nan 8.210 nan 0.000 0.475 279 F N 4.590 124.728 119.950 0.314 0.000 2.561 279 F HA 0.735 5.218 4.527 -0.072 0.000 0.321 279 F C -0.597 175.268 175.800 0.109 0.000 1.065 279 F CA -1.298 56.798 58.000 0.160 0.000 0.934 279 F CB 1.192 40.134 39.000 -0.096 0.000 1.215 279 F HN 0.217 nan 8.300 nan 0.000 0.471 280 K N 2.869 123.387 120.400 0.197 0.000 2.292 280 K HA 0.585 4.842 4.320 -0.106 0.000 0.257 280 K C -1.283 175.434 176.600 0.196 0.000 0.940 280 K CA -0.700 55.652 56.287 0.109 0.000 0.811 280 K CB 1.470 34.009 32.500 0.065 0.000 1.120 280 K HN 0.852 nan 8.250 nan 0.000 0.428 281 I N 4.815 125.502 120.570 0.194 0.000 2.363 281 I HA 0.020 4.126 4.170 -0.106 0.000 0.292 281 I C 1.095 177.257 176.117 0.075 0.000 1.075 281 I CA -0.098 61.307 61.300 0.174 0.000 1.333 281 I CB 1.042 39.160 38.000 0.197 0.000 1.415 281 I HN 0.692 nan 8.210 nan 0.000 0.502 282 E N 3.278 123.535 120.200 0.095 0.000 2.216 282 E HA -0.015 4.271 4.350 -0.106 0.000 0.192 282 E C 0.044 176.687 176.600 0.072 0.000 0.973 282 E CA 0.788 57.231 56.400 0.072 0.000 0.851 282 E CB 0.339 30.089 29.700 0.084 0.000 0.804 282 E HN 0.511 nan 8.360 nan 0.000 0.477 283 D N 0.432 120.902 120.400 0.116 0.000 2.378 283 D HA 0.067 4.643 4.640 -0.106 0.000 0.265 283 D C 0.936 177.242 176.300 0.010 0.000 1.229 283 D CA -0.064 53.991 54.000 0.093 0.000 0.914 283 D CB 0.786 41.728 40.800 0.236 0.000 1.140 283 D HN -0.124 nan 8.370 nan 0.000 0.516 284 S N 1.859 117.493 115.700 -0.110 0.000 2.368 284 S HA -0.175 4.231 4.470 -0.106 0.000 0.225 284 S C 2.065 176.646 174.600 -0.032 0.000 1.030 284 S CA 1.013 59.069 58.200 -0.241 0.000 0.999 284 S CB -0.116 62.640 63.200 -0.740 0.000 0.844 284 S HN 0.342 nan 8.310 nan 0.000 0.459 285 A N 1.301 124.106 122.820 -0.024 0.000 1.933 285 A HA -0.081 4.175 4.320 -0.106 0.000 0.218 285 A C 2.419 179.994 177.584 -0.015 0.000 1.175 285 A CA 1.474 53.521 52.037 0.016 0.000 0.628 285 A CB -0.699 18.301 19.000 0.000 0.000 0.814 285 A HN 0.489 nan 8.150 nan 0.000 0.444 286 Q N -0.323 119.422 119.800 -0.092 0.000 2.083 286 Q HA -0.074 4.202 4.340 -0.106 0.000 0.198 286 Q C 2.356 178.264 176.000 -0.154 0.000 0.969 286 Q CA 1.573 57.223 55.803 -0.255 0.000 0.838 286 Q CB -0.570 27.779 28.738 -0.648 0.000 0.900 286 Q HN 0.466 nan 8.270 nan 0.000 0.436 287 V N 1.146 121.051 119.914 -0.015 0.000 2.332 287 V HA -0.278 3.778 4.120 -0.106 0.000 0.248 287 V C 2.392 178.618 176.094 0.220 0.000 1.055 287 V CA 1.867 64.252 62.300 0.141 0.000 1.038 287 V CB -1.096 30.843 31.823 0.193 0.000 0.651 287 V HN 0.326 nan 8.190 nan 0.000 0.450 288 A N -0.045 122.891 122.820 0.194 0.000 1.898 288 A HA -0.231 4.025 4.320 -0.106 0.000 0.216 288 A C 2.427 180.091 177.584 0.134 0.000 1.181 288 A CA 1.899 54.060 52.037 0.207 0.000 0.620 288 A CB -0.565 18.560 19.000 0.208 0.000 0.819 288 A HN 0.486 nan 8.150 nan 0.000 0.442 289 R N -0.185 120.355 120.500 0.067 0.000 2.083 289 R HA -0.105 4.171 4.340 -0.106 0.000 0.237 289 R C 1.960 178.281 176.300 0.035 0.000 1.137 289 R CA 1.757 57.870 56.100 0.020 0.000 0.951 289 R CB -0.450 29.837 30.300 -0.023 0.000 0.851 289 R HN 0.519 nan 8.270 nan 0.000 0.434 290 L N -0.502 120.775 121.223 0.089 0.000 2.083 290 L HA -0.207 4.069 4.340 -0.106 0.000 0.209 290 L C 2.504 179.469 176.870 0.159 0.000 1.083 290 L CA 1.365 56.316 54.840 0.185 0.000 0.752 290 L CB -0.643 41.598 42.059 0.302 0.000 0.899 290 L HN 0.488 nan 8.230 nan 0.000 0.433 291 W N 1.065 122.241 121.300 -0.207 0.000 2.381 291 W HA -0.142 4.458 4.660 -0.099 0.000 0.301 291 W C 2.020 178.312 176.519 -0.378 0.000 1.205 291 W CA 1.174 58.112 57.345 -0.679 0.000 1.285 291 W CB -0.123 28.993 29.460 -0.573 0.000 1.133 291 W HN 0.181 nan 8.180 nan 0.000 0.521 292 G N 1.307 109.962 108.800 -0.243 0.000 2.418 292 G HA2 -0.291 3.605 3.960 -0.106 0.000 0.217 292 G HA3 -0.291 3.605 3.960 -0.106 0.000 0.217 292 G C 1.461 176.202 174.900 -0.265 0.000 1.158 292 G CA 1.374 46.294 45.100 -0.299 0.000 0.771 292 G HN 0.301 nan 8.290 nan 0.000 0.545 293 I N 0.185 120.661 120.570 -0.157 0.000 2.179 293 I HA -0.167 3.939 4.170 -0.106 0.000 0.242 293 I C 2.814 178.841 176.117 -0.149 0.000 1.088 293 I CA 1.325 62.560 61.300 -0.108 0.000 1.357 293 I CB -0.175 37.812 38.000 -0.023 0.000 1.051 293 I HN 0.077 nan 8.210 nan 0.000 0.409 294 R N 1.537 121.924 120.500 -0.189 0.000 2.091 294 R HA -0.136 4.140 4.340 -0.106 0.000 0.238 294 R C 1.848 177.941 176.300 -0.344 0.000 1.136 294 R CA 1.625 57.603 56.100 -0.203 0.000 0.959 294 R CB -0.117 30.076 30.300 -0.179 0.000 0.856 294 R HN 0.116 nan 8.270 nan 0.000 0.437 295 K N 0.062 120.119 120.400 -0.572 0.000 2.374 295 K HA 0.074 4.330 4.320 -0.106 0.000 0.196 295 K C 0.098 176.489 176.600 -0.348 0.000 1.023 295 K CA 0.230 56.180 56.287 -0.561 0.000 1.103 295 K CB 0.023 31.972 32.500 -0.918 0.000 0.848 295 K HN 0.204 nan 8.250 nan 0.000 0.528 296 N N 2.228 120.764 118.700 -0.274 0.000 2.727 296 N HA -0.156 4.521 4.740 -0.106 0.000 0.251 296 N C -1.394 174.002 175.510 -0.190 0.000 1.040 296 N CA 0.340 53.279 53.050 -0.187 0.000 0.712 296 N CB -0.466 37.940 38.487 -0.135 0.000 0.912 296 N HN 0.027 nan 8.380 nan 0.000 0.545 297 R N 0.590 120.951 120.500 -0.233 0.000 2.396 297 R HA 0.352 4.629 4.340 -0.106 0.000 0.292 297 R C -1.751 174.463 176.300 -0.142 0.000 1.240 297 R CA -1.800 54.188 56.100 -0.187 0.000 1.270 297 R CB 0.691 30.856 30.300 -0.225 0.000 1.108 297 R HN 0.217 nan 8.270 nan 0.000 0.573 298 P HA -0.073 nan 4.420 nan 0.000 0.225 298 P C 0.736 178.003 177.300 -0.054 0.000 1.148 298 P CA 0.759 63.816 63.100 -0.072 0.000 0.779 298 P CB 0.401 32.068 31.700 -0.056 0.000 0.780 299 A N -1.098 121.688 122.820 -0.057 0.000 2.251 299 A HA 0.142 4.399 4.320 -0.106 0.000 0.209 299 A C 1.162 178.727 177.584 -0.031 0.000 1.187 299 A CA -0.124 51.890 52.037 -0.038 0.000 0.823 299 A CB -0.844 18.133 19.000 -0.037 0.000 0.846 299 A HN 0.115 nan 8.150 nan 0.000 0.486 300 M N 2.075 121.647 119.600 -0.046 0.000 2.250 300 M HA 0.194 4.610 4.480 -0.106 0.000 0.337 300 M C -0.119 176.195 176.300 0.023 0.000 1.161 300 M CA -0.084 55.205 55.300 -0.019 0.000 1.088 300 M CB -0.316 32.254 32.600 -0.051 0.000 1.639 300 M HN 0.606 nan 8.290 nan 0.000 0.447 301 N N 3.036 121.766 118.700 0.049 0.000 2.972 301 N HA 0.188 4.864 4.740 -0.106 0.000 0.262 301 N C -0.346 175.234 175.510 0.115 0.000 1.478 301 N CA -0.677 52.423 53.050 0.083 0.000 0.841 301 N CB -0.027 38.499 38.487 0.064 0.000 1.512 301 N HN 0.602 nan 8.380 nan 0.000 0.548 302 Y N 0.130 120.455 120.300 0.041 0.000 2.263 302 Y HA -0.015 4.456 4.550 -0.131 0.000 0.292 302 Y C 1.060 176.982 175.900 0.037 0.000 1.130 302 Y CA 1.675 59.803 58.100 0.046 0.000 1.179 302 Y CB -0.229 38.263 38.460 0.054 0.000 0.998 302 Y HN 0.529 nan 8.280 nan 0.000 0.532 303 D N 0.458 120.852 120.400 -0.009 0.000 2.126 303 D HA -0.228 4.348 4.640 -0.106 0.000 0.190 303 D C 1.929 178.135 176.300 -0.157 0.000 1.001 303 D CA 2.012 55.963 54.000 -0.080 0.000 0.841 303 D CB -0.152 40.647 40.800 -0.002 0.000 0.949 303 D HN 0.413 nan 8.370 nan 0.000 0.446 304 K N -0.037 120.303 120.400 -0.100 0.000 2.116 304 K HA 0.034 4.290 4.320 -0.106 0.000 0.203 304 K C 2.288 178.821 176.600 -0.111 0.000 1.052 304 K CA 0.027 56.262 56.287 -0.086 0.000 0.952 304 K CB -0.052 32.428 32.500 -0.033 0.000 0.729 304 K HN 0.097 nan 8.250 nan 0.000 0.446 305 L N 1.440 122.592 121.223 -0.119 0.000 2.017 305 L HA -0.231 4.045 4.340 -0.106 0.000 0.208 305 L C 2.390 179.059 176.870 -0.335 0.000 1.073 305 L CA 1.852 56.600 54.840 -0.153 0.000 0.745 305 L CB -0.361 41.650 42.059 -0.081 0.000 0.894 305 L HN 0.204 nan 8.230 nan 0.000 0.432 306 S N -0.744 114.629 115.700 -0.544 0.000 2.402 306 S HA -0.236 4.170 4.470 -0.106 0.000 0.229 306 S C 2.046 176.443 174.600 -0.339 0.000 1.021 306 S CA 0.925 58.806 58.200 -0.531 0.000 0.974 306 S CB -0.478 62.284 63.200 -0.729 0.000 0.800 306 S HN 0.418 nan 8.310 nan 0.000 0.484 307 R N 1.907 122.242 120.500 -0.276 0.000 2.091 307 R HA 0.049 4.325 4.340 -0.106 0.000 0.238 307 R C 2.279 178.412 176.300 -0.280 0.000 1.136 307 R CA 1.977 57.942 56.100 -0.225 0.000 0.959 307 R CB -1.196 29.009 30.300 -0.158 0.000 0.856 307 R HN 0.449 nan 8.270 nan 0.000 0.437 308 S N -0.072 115.455 115.700 -0.288 0.000 2.383 308 S HA -0.008 4.399 4.470 -0.106 0.000 0.227 308 S C 1.823 176.073 174.600 -0.583 0.000 1.026 308 S CA 1.243 59.215 58.200 -0.380 0.000 0.981 308 S CB -0.210 62.826 63.200 -0.273 0.000 0.818 308 S HN 0.297 nan 8.310 nan 0.000 0.472 309 I N 1.371 121.671 120.570 -0.450 0.000 2.226 309 I HA -0.219 3.888 4.170 -0.106 0.000 0.245 309 I C 2.602 178.421 176.117 -0.496 0.000 1.100 309 I CA 1.202 62.294 61.300 -0.347 0.000 1.374 309 I CB -0.338 37.419 38.000 -0.405 0.000 1.057 309 I HN 0.197 nan 8.210 nan 0.000 0.413 310 R N 0.460 120.565 120.500 -0.659 0.000 2.105 310 R HA -0.183 4.093 4.340 -0.106 0.000 0.239 310 R C 2.217 178.072 176.300 -0.742 0.000 1.135 310 R CA 1.069 56.517 56.100 -1.087 0.000 0.967 310 R CB -0.339 29.608 30.300 -0.588 0.000 0.861 310 R HN 0.470 nan 8.270 nan 0.000 0.442 311 Q N -0.329 119.190 119.800 -0.469 0.000 2.291 311 Q HA -0.158 4.118 4.340 -0.106 0.000 0.206 311 Q C 1.487 177.386 176.000 -0.167 0.000 0.976 311 Q CA 1.244 56.867 55.803 -0.300 0.000 0.875 311 Q CB -0.081 28.467 28.738 -0.317 0.000 0.927 311 Q HN 0.466 nan 8.270 nan 0.000 0.450 312 Y N -0.957 119.256 120.300 -0.144 0.000 2.516 312 Y HA -0.131 4.351 4.550 -0.114 0.000 0.291 312 Y C 1.797 177.766 175.900 0.116 0.000 1.131 312 Y CA -0.038 58.056 58.100 -0.009 0.000 1.281 312 Y CB -0.410 38.059 38.460 0.016 0.000 1.013 312 Y HN 0.117 nan 8.280 nan 0.000 0.554 313 Y N 0.967 121.353 120.300 0.143 0.000 2.128 313 Y HA -0.267 4.207 4.550 -0.126 0.000 0.284 313 Y C 2.298 178.233 175.900 0.059 0.000 1.154 313 Y CA 1.412 59.562 58.100 0.083 0.000 1.149 313 Y CB -1.059 37.436 38.460 0.058 0.000 0.976 313 Y HN 0.245 nan 8.280 nan 0.000 0.505 314 K N -0.032 120.496 120.400 0.214 0.000 2.366 314 K HA -0.044 4.212 4.320 -0.106 0.000 0.198 314 K C 1.404 178.069 176.600 0.108 0.000 1.044 314 K CA 0.890 57.254 56.287 0.128 0.000 0.973 314 K CB -0.051 32.502 32.500 0.089 0.000 0.767 314 K HN 0.044 nan 8.250 nan 0.000 0.475 315 K N 0.539 121.020 120.400 0.134 0.000 2.418 315 K HA 0.031 4.288 4.320 -0.106 0.000 0.195 315 K C 0.827 177.484 176.600 0.096 0.000 1.035 315 K CA 0.881 57.240 56.287 0.119 0.000 1.003 315 K CB 0.233 32.832 32.500 0.166 0.000 0.793 315 K HN 0.517 nan 8.250 nan 0.000 0.494 316 G N 2.037 110.894 108.800 0.095 0.000 2.225 316 G HA2 -0.249 3.648 3.960 -0.106 0.000 0.264 316 G HA3 -0.249 3.648 3.960 -0.106 0.000 0.264 316 G C 0.633 175.523 174.900 -0.017 0.000 1.060 316 G CA 0.395 45.517 45.100 0.036 0.000 0.833 316 G HN 0.326 nan 8.290 nan 0.000 0.498 317 I N -1.113 119.450 120.570 -0.012 0.000 2.899 317 I HA 0.379 4.486 4.170 -0.106 0.000 0.257 317 I C 1.288 177.351 176.117 -0.091 0.000 1.115 317 I CA 0.472 61.677 61.300 -0.159 0.000 1.451 317 I CB 0.200 37.935 38.000 -0.442 0.000 1.251 317 I HN 0.163 nan 8.210 nan 0.000 0.456 318 I N 0.682 121.262 120.570 0.017 0.000 2.740 318 I HA 0.385 4.491 4.170 -0.106 0.000 0.303 318 I C -0.428 175.823 176.117 0.223 0.000 1.044 318 I CA -0.652 60.704 61.300 0.093 0.000 1.064 318 I CB 2.172 40.223 38.000 0.085 0.000 1.249 318 I HN 0.127 nan 8.210 nan 0.000 0.433 319 R N 2.462 123.022 120.500 0.100 0.000 2.817 319 R HA 0.653 4.929 4.340 -0.106 0.000 0.268 319 R C -1.488 174.727 176.300 -0.141 0.000 1.027 319 R CA -1.145 54.892 56.100 -0.104 0.000 0.928 319 R CB 1.263 31.484 30.300 -0.132 0.000 1.228 319 R HN 0.143 nan 8.270 nan 0.000 0.469 320 K N 2.027 122.208 120.400 -0.366 0.000 2.218 320 K HA 0.365 4.622 4.320 -0.106 0.000 0.276 320 K C -2.168 174.314 176.600 -0.197 0.000 1.022 320 K CA -2.020 54.104 56.287 -0.272 0.000 0.946 320 K CB 0.790 33.097 32.500 -0.322 0.000 1.000 320 K HN 0.442 nan 8.250 nan 0.000 0.468 321 P HA -0.013 nan 4.420 nan 0.000 0.271 321 P C -0.035 177.201 177.300 -0.107 0.000 1.233 321 P CA -0.105 62.926 63.100 -0.114 0.000 0.789 321 P CB 0.608 32.246 31.700 -0.102 0.000 0.951 322 D N 0.106 120.460 120.400 -0.077 0.000 2.133 322 D HA -0.140 4.436 4.640 -0.106 0.000 0.192 322 D C 0.717 176.976 176.300 -0.067 0.000 1.001 322 D CA 1.623 55.583 54.000 -0.067 0.000 0.844 322 D CB -0.019 40.753 40.800 -0.048 0.000 0.944 322 D HN 0.378 nan 8.370 nan 0.000 0.447 323 I N 0.891 121.422 120.570 -0.065 0.000 2.306 323 I HA 0.033 4.139 4.170 -0.106 0.000 0.288 323 I C 0.351 176.417 176.117 -0.085 0.000 1.036 323 I CA -0.281 60.981 61.300 -0.064 0.000 1.221 323 I CB 1.609 39.579 38.000 -0.049 0.000 1.385 323 I HN -0.247 nan 8.210 nan 0.000 0.472 324 S N 5.963 121.607 115.700 -0.094 0.000 2.533 324 S HA 0.254 4.660 4.470 -0.106 0.000 0.282 324 S C -0.336 174.194 174.600 -0.115 0.000 1.304 324 S CA -0.092 58.035 58.200 -0.122 0.000 1.063 324 S CB 0.239 63.371 63.200 -0.112 0.000 0.881 324 S HN 0.561 nan 8.310 nan 0.000 0.493 325 Q N 2.639 122.346 119.800 -0.154 0.000 2.397 325 Q HA 0.391 4.667 4.340 -0.106 0.000 0.275 325 Q C -0.923 174.968 176.000 -0.182 0.000 1.090 325 Q CA -0.889 54.832 55.803 -0.136 0.000 0.809 325 Q CB 1.911 30.578 28.738 -0.118 0.000 1.362 325 Q HN 0.616 nan 8.270 nan 0.000 0.431 326 R N 1.483 121.909 120.500 -0.124 0.000 2.522 326 R HA 0.092 4.368 4.340 -0.106 0.000 0.284 326 R C 0.224 176.445 176.300 -0.130 0.000 1.032 326 R CA 0.371 56.405 56.100 -0.110 0.000 1.049 326 R CB 0.054 30.325 30.300 -0.049 0.000 0.956 326 R HN 0.669 nan 8.270 nan 0.000 0.422 327 L N 0.230 121.370 121.223 -0.138 0.000 5.081 327 L HA -0.248 4.029 4.340 -0.106 0.000 0.423 327 L C -0.580 176.202 176.870 -0.147 0.000 1.019 327 L CA 0.248 55.059 54.840 -0.048 0.000 1.223 327 L CB -1.333 40.704 42.059 -0.036 0.000 1.940 327 L HN 0.366 nan 8.230 nan 0.000 0.675 328 V N -0.006 119.676 119.914 -0.385 0.000 2.398 328 V HA 0.555 4.612 4.120 -0.106 0.000 0.286 328 V C -0.183 175.468 176.094 -0.739 0.000 1.026 328 V CA -0.235 61.819 62.300 -0.411 0.000 0.868 328 V CB 1.463 33.134 31.823 -0.253 0.000 0.982 328 V HN 0.097 nan 8.190 nan 0.000 0.443 329 Y N 2.170 122.076 120.300 -0.658 0.000 2.638 329 Y HA 0.650 5.203 4.550 0.005 0.000 0.339 329 Y C -0.074 175.406 175.900 -0.699 0.000 1.084 329 Y CA -0.876 56.807 58.100 -0.694 0.000 1.068 329 Y CB 2.116 40.088 38.460 -0.815 0.000 1.294 329 Y HN 0.510 nan 8.280 nan 0.000 0.480 330 Q N 1.144 120.857 119.800 -0.145 0.000 2.285 330 Q HA 0.451 4.727 4.340 -0.106 0.000 0.269 330 Q C -1.961 174.102 176.000 0.106 0.000 1.030 330 Q CA -0.661 55.166 55.803 0.040 0.000 0.788 330 Q CB 1.265 30.020 28.738 0.029 0.000 1.266 330 Q HN 0.589 nan 8.270 nan 0.000 0.438 331 F N 2.674 122.848 119.950 0.374 0.000 2.529 331 F HA 0.036 4.510 4.527 -0.088 0.000 0.365 331 F C 1.263 177.097 175.800 0.056 0.000 1.102 331 F CA -0.004 58.129 58.000 0.222 0.000 1.271 331 F CB 0.915 40.074 39.000 0.265 0.000 1.120 331 F HN 0.441 nan 8.300 nan 0.000 0.579 332 V N 2.494 122.465 119.914 0.095 0.000 2.407 332 V HA -0.150 3.907 4.120 -0.106 0.000 0.245 332 V C 1.291 177.238 176.094 -0.246 0.000 1.041 332 V CA 1.365 63.572 62.300 -0.155 0.000 1.040 332 V CB -0.646 30.970 31.823 -0.345 0.000 0.671 332 V HN 0.662 nan 8.190 nan 0.000 0.455 333 H N -0.766 118.328 119.070 0.040 0.000 3.039 333 H HA 0.388 4.883 4.556 -0.102 0.000 0.234 333 H C -1.433 173.889 175.328 -0.011 0.000 1.570 333 H CA -1.538 54.501 56.048 -0.015 0.000 1.674 333 H CB -1.123 28.590 29.762 -0.082 0.000 1.538 333 H HN 0.109 nan 8.280 nan 0.000 0.963 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.106 63.100 0.011 0.000 0.800 334 P CB 0.000 31.691 31.700 -0.015 0.000 0.726