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 1es7_1_B DATA FIRST_RESID 232 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDXXXET TLASGcMKYE DATA SEQUENCE GSDFQcKDSP KAQLRRTIEc cRTNLcNQYL QPTLPP 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 232 T HA 0.000 nan 4.350 nan 0.000 0.228 232 T C 0.000 174.739 174.700 0.066 0.000 1.109 232 T CA 0.000 62.123 62.100 0.039 0.000 1.349 232 T CB 0.000 68.885 68.868 0.028 0.000 0.612 233 L N 3.812 125.090 121.223 0.091 0.000 2.307 233 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 233 L C -2.118 174.829 176.870 0.129 0.000 1.051 233 L CA -1.921 52.970 54.840 0.084 0.000 0.804 233 L CB 0.835 42.936 42.059 0.070 0.000 1.197 233 L HN -0.016 nan 8.230 nan 0.000 0.431 234 P HA 0.010 nan 4.420 nan 0.000 0.265 234 P C -0.506 176.811 177.300 0.028 0.000 1.193 234 P CA 0.367 63.442 63.100 -0.042 0.000 0.765 234 P CB 0.294 31.960 31.700 -0.057 0.000 0.823 235 F N 0.618 120.555 119.950 -0.022 0.000 2.964 235 F HA 0.386 4.913 4.527 -0.000 0.000 0.371 235 F C -0.582 175.206 175.800 -0.020 0.000 1.026 235 F CA -0.681 57.305 58.000 -0.024 0.000 1.106 235 F CB -0.199 38.780 39.000 -0.036 0.000 1.135 235 F HN 0.037 nan 8.300 nan 0.000 0.557 236 L N 2.929 123.735 121.223 -0.695 0.000 2.309 236 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 236 L C -0.275 176.477 176.870 -0.197 0.000 1.036 236 L CA -0.589 54.011 54.840 -0.399 0.000 0.806 236 L CB 1.418 43.109 42.059 -0.612 0.000 1.220 236 L HN 0.193 nan 8.230 nan 0.000 0.429 237 K N 4.467 124.818 120.400 -0.082 0.000 2.274 237 K HA 0.579 4.899 4.320 -0.000 0.000 0.262 237 K C -1.597 174.979 176.600 -0.039 0.000 0.961 237 K CA -0.507 55.749 56.287 -0.052 0.000 0.833 237 K CB 0.899 33.391 32.500 -0.014 0.000 1.102 237 K HN 0.735 nan 8.250 nan 0.000 0.436 238 c N 2.746 121.316 118.600 -0.051 0.000 2.719 238 c HA 0.387 4.957 4.570 -0.000 0.000 0.327 238 c C -0.923 173.147 174.090 -0.033 0.000 1.238 238 c CA -1.083 55.221 56.329 -0.041 0.000 1.727 238 c CB 0.748 43.211 42.510 -0.079 0.000 2.256 238 c HN 0.852 nan 8.230 nan 0.000 0.489 239 Y N 1.714 121.929 120.300 -0.141 0.000 2.308 239 Y HA 0.553 5.103 4.550 -0.000 0.000 0.329 239 Y C 0.336 176.128 175.900 -0.179 0.000 1.111 239 Y CA -0.547 57.463 58.100 -0.151 0.000 1.179 239 Y CB 0.559 38.909 38.460 -0.184 0.000 1.201 239 Y HN 0.960 nan 8.280 nan 0.000 0.483 240 c N 3.137 121.263 118.600 -0.790 0.000 2.634 240 c HA 0.885 5.455 4.570 -0.000 0.000 0.313 240 c C -0.493 173.198 174.090 -0.665 0.000 1.198 240 c CA -0.942 55.050 56.329 -0.560 0.000 1.605 240 c CB 0.929 43.245 42.510 -0.324 0.000 2.196 240 c HN 0.872 nan 8.230 nan 0.000 0.486 241 S N 0.929 116.420 115.700 -0.349 0.000 2.653 241 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 241 S C 0.525 175.038 174.600 -0.144 0.000 1.153 241 S CA 0.995 59.064 58.200 -0.218 0.000 1.036 241 S CB 0.461 63.616 63.200 -0.075 0.000 1.103 241 S HN 2.911 nan 8.310 nan 0.000 0.466 242 G N 4.084 112.783 108.800 -0.169 0.000 2.299 242 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 242 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 242 G C 0.376 175.036 174.900 -0.400 0.000 1.027 242 G CA 0.440 45.380 45.100 -0.267 0.000 0.619 242 G HN 0.764 nan 8.290 nan 0.000 0.513 243 H N -0.026 119.032 119.070 -0.020 0.000 2.662 243 H HA 0.356 4.912 4.556 -0.000 0.000 0.268 243 H C 0.837 176.147 175.328 -0.030 0.000 1.152 243 H CA 0.003 56.067 56.048 0.026 0.000 1.072 243 H CB -0.155 29.703 29.762 0.161 0.000 1.660 243 H HN 0.428 nan 8.280 nan 0.000 0.584 244 c N 4.637 123.227 118.600 -0.017 0.000 2.662 244 c HA 0.154 4.724 4.570 -0.000 0.000 0.420 244 c C -1.084 172.995 174.090 -0.018 0.000 1.314 244 c CA -0.841 55.456 56.329 -0.054 0.000 1.963 244 c CB 0.758 43.202 42.510 -0.109 0.000 2.686 244 c HN 0.393 nan 8.230 nan 0.000 0.609 245 P HA 0.156 nan 4.420 nan 0.000 0.276 245 P C 0.222 177.512 177.300 -0.017 0.000 1.252 245 P CA -0.051 63.046 63.100 -0.004 0.000 0.802 245 P CB 0.690 32.387 31.700 -0.005 0.000 1.035 246 D N 0.330 120.724 120.400 -0.010 0.000 2.218 246 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 246 D C 0.759 177.048 176.300 -0.018 0.000 0.976 246 D CA 1.414 55.406 54.000 -0.014 0.000 0.853 246 D CB -0.183 40.612 40.800 -0.008 0.000 0.939 246 D HN 0.555 nan 8.370 nan 0.000 0.481 247 D N -0.165 120.225 120.400 -0.017 0.000 2.460 247 D HA 0.217 4.857 4.640 -0.000 0.000 0.229 247 D C 0.262 176.547 176.300 -0.025 0.000 1.170 247 D CA -0.389 53.600 54.000 -0.017 0.000 0.827 247 D CB -0.332 40.460 40.800 -0.012 0.000 0.973 247 D HN -0.048 nan 8.370 nan 0.000 0.496 248 A N 0.496 123.295 122.820 -0.035 0.000 2.366 248 A HA 0.483 4.803 4.320 -0.000 0.000 0.249 248 A C -0.069 177.490 177.584 -0.043 0.000 1.084 248 A CA -0.283 51.725 52.037 -0.049 0.000 0.794 248 A CB 0.363 19.318 19.000 -0.075 0.000 1.034 248 A HN 0.302 nan 8.150 nan 0.000 0.491 249 I N 2.026 122.570 120.570 -0.044 0.000 2.439 249 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 249 I C -0.372 175.727 176.117 -0.030 0.000 1.021 249 I CA -0.289 60.993 61.300 -0.030 0.000 1.091 249 I CB 0.923 38.912 38.000 -0.018 0.000 1.242 249 I HN 0.797 nan 8.210 nan 0.000 0.439 250 N N 5.769 124.455 118.700 -0.023 0.000 2.725 250 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 250 N C -0.104 175.391 175.510 -0.026 0.000 1.031 250 N CA 0.619 53.665 53.050 -0.007 0.000 0.720 250 N CB -1.114 37.383 38.487 0.015 0.000 0.930 250 N HN 0.746 nan 8.380 nan 0.000 0.543 251 N N -1.948 116.694 118.700 -0.097 0.000 2.738 251 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 251 N C -0.377 174.944 175.510 -0.316 0.000 1.047 251 N CA 1.698 54.596 53.050 -0.254 0.000 0.707 251 N CB -1.413 36.887 38.487 -0.313 0.000 0.937 251 N HN 0.819 nan 8.380 nan 0.000 0.545 252 T N -2.864 111.584 114.554 -0.177 0.000 2.900 252 T HA 0.766 5.116 4.350 -0.000 0.000 0.303 252 T C 0.135 174.769 174.700 -0.110 0.000 1.142 252 T CA -0.621 61.400 62.100 -0.133 0.000 1.007 252 T CB 2.616 71.458 68.868 -0.043 0.000 1.156 252 T HN 0.407 nan 8.240 nan 0.000 0.490 253 c N 1.442 119.981 118.600 -0.101 0.000 2.994 253 c HA 0.932 5.502 4.570 -0.000 0.000 0.304 253 c C -0.196 173.852 174.090 -0.071 0.000 1.273 253 c CA -1.354 54.928 56.329 -0.078 0.000 1.537 253 c CB 0.263 42.725 42.510 -0.080 0.000 2.001 253 c HN 1.273 nan 8.230 nan 0.000 0.471 254 I N -0.121 120.411 120.570 -0.064 0.000 2.648 254 I HA 0.903 5.073 4.170 -0.000 0.000 0.304 254 I C -0.209 175.848 176.117 -0.100 0.000 1.009 254 I CA -0.143 61.107 61.300 -0.083 0.000 1.114 254 I CB 2.034 39.996 38.000 -0.063 0.000 1.293 254 I HN 0.931 nan 8.210 nan 0.000 0.449 255 T N 1.374 115.824 114.554 -0.172 0.000 2.718 255 T HA 0.287 4.637 4.350 -0.000 0.000 0.306 255 T C -0.611 173.875 174.700 -0.356 0.000 1.485 255 T CA -0.462 61.532 62.100 -0.176 0.000 0.997 255 T CB 1.519 70.322 68.868 -0.108 0.000 1.504 255 T HN 0.937 nan 8.240 nan 0.000 0.497 256 N N -0.065 118.486 118.700 -0.250 0.000 2.200 256 N HA 0.298 5.038 4.740 -0.000 0.000 0.224 256 N C 0.792 176.211 175.510 -0.151 0.000 1.179 256 N CA 0.417 53.287 53.050 -0.300 0.000 0.877 256 N CB 0.652 39.128 38.487 -0.019 0.000 1.072 256 N HN 0.614 nan 8.380 nan 0.000 0.519 257 G N -0.398 108.336 108.800 -0.110 0.000 2.727 257 G HA2 0.293 4.253 3.960 -0.000 0.000 0.212 257 G HA3 0.293 4.253 3.960 -0.000 0.000 0.212 257 G C -0.291 174.454 174.900 -0.259 0.000 2.076 257 G CA -0.154 44.962 45.100 0.028 0.000 0.744 257 G HN 0.315 nan 8.290 nan 0.000 0.775 258 H N -1.877 117.243 119.070 0.083 0.000 2.949 258 H HA 0.477 5.033 4.556 -0.000 0.000 0.356 258 H C -1.149 174.228 175.328 0.083 0.000 1.212 258 H CA -0.690 55.411 56.048 0.087 0.000 1.136 258 H CB 1.748 31.578 29.762 0.113 0.000 1.869 258 H HN 0.373 nan 8.280 nan 0.000 0.556 259 c N 2.076 120.802 118.600 0.211 0.000 2.376 259 c HA 0.576 5.146 4.570 -0.000 0.000 0.335 259 c C -0.255 173.943 174.090 0.180 0.000 1.229 259 c CA -0.662 55.725 56.329 0.096 0.000 1.867 259 c CB -0.691 41.839 42.510 0.033 0.000 2.319 259 c HN 0.639 nan 8.230 nan 0.000 0.515 260 F N 0.595 120.575 119.950 0.048 0.000 2.613 260 F HA 0.910 5.437 4.527 -0.000 0.000 0.314 260 F C -0.445 175.383 175.800 0.046 0.000 1.075 260 F CA -0.925 57.095 58.000 0.033 0.000 0.945 260 F CB 1.139 40.137 39.000 -0.004 0.000 1.310 260 F HN 0.688 nan 8.300 nan 0.000 0.467 261 A N 2.979 125.970 122.820 0.284 0.000 2.449 261 A HA 0.856 5.176 4.320 -0.000 0.000 0.302 261 A C -1.750 176.011 177.584 0.295 0.000 1.048 261 A CA -0.831 51.324 52.037 0.196 0.000 0.708 261 A CB 1.601 20.662 19.000 0.101 0.000 1.274 261 A HN 1.188 nan 8.150 nan 0.000 0.410 262 I N 2.404 123.136 120.570 0.269 0.000 2.775 262 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 262 I C -1.677 174.527 176.117 0.146 0.000 1.287 262 I CA -1.175 60.247 61.300 0.203 0.000 1.029 262 I CB 1.824 39.955 38.000 0.218 0.000 1.282 262 I HN 0.749 nan 8.210 nan 0.000 0.426 263 I N 3.439 124.068 120.570 0.099 0.000 2.474 263 I HA 0.651 4.821 4.170 -0.000 0.000 0.294 263 I C -0.758 175.395 176.117 0.060 0.000 1.005 263 I CA -0.413 60.931 61.300 0.074 0.000 1.113 263 I CB 1.973 40.008 38.000 0.057 0.000 1.289 263 I HN 0.549 nan 8.210 nan 0.000 0.436 264 E N 3.243 123.474 120.200 0.053 0.000 2.428 264 E HA 0.603 4.953 4.350 -0.000 0.000 0.259 264 E C -1.262 175.357 176.600 0.031 0.000 0.930 264 E CA -0.932 55.492 56.400 0.041 0.000 0.823 264 E CB 2.595 32.322 29.700 0.046 0.000 1.403 264 E HN 0.715 nan 8.360 nan 0.000 0.415 265 E N 0.462 120.676 120.200 0.023 0.000 2.433 265 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 265 E C -1.526 175.082 176.600 0.015 0.000 0.976 265 E CA -0.432 55.979 56.400 0.018 0.000 0.793 265 E CB 1.781 31.490 29.700 0.015 0.000 1.311 265 E HN 0.512 nan 8.360 nan 0.000 0.460 271 T N 1.179 115.743 114.554 0.017 0.000 2.845 271 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 271 T C 0.153 174.868 174.700 0.025 0.000 0.980 271 T CA 0.242 62.355 62.100 0.022 0.000 1.071 271 T CB 1.507 70.388 68.868 0.022 0.000 0.941 271 T HN 0.275 nan 8.240 nan 0.000 0.487 272 T N 1.121 115.694 114.554 0.031 0.000 2.887 272 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 272 T C -0.898 173.831 174.700 0.049 0.000 1.087 272 T CA -1.085 61.036 62.100 0.034 0.000 1.009 272 T CB 1.682 70.566 68.868 0.027 0.000 1.203 272 T HN 0.766 nan 8.240 nan 0.000 0.518 273 L N 0.972 122.226 121.223 0.051 0.000 2.385 273 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 273 L C -0.723 176.194 176.870 0.078 0.000 0.990 273 L CA -0.807 54.076 54.840 0.071 0.000 0.821 273 L CB 1.571 43.667 42.059 0.062 0.000 1.279 273 L HN 1.183 nan 8.230 nan 0.000 0.412 274 A N 2.571 125.466 122.820 0.126 0.000 2.566 274 A HA 0.945 5.265 4.320 -0.000 0.000 0.292 274 A C -1.113 176.570 177.584 0.164 0.000 1.112 274 A CA -0.235 51.887 52.037 0.141 0.000 0.707 274 A CB 2.172 21.282 19.000 0.184 0.000 1.302 274 A HN 0.687 nan 8.150 nan 0.000 0.409 275 S N -1.165 114.556 115.700 0.036 0.000 2.625 275 S HA 0.967 5.437 4.470 -0.000 0.000 0.271 275 S C -0.204 174.002 174.600 -0.656 0.000 1.161 275 S CA -0.113 57.871 58.200 -0.360 0.000 0.820 275 S CB 1.227 64.332 63.200 -0.158 0.000 1.137 275 S HN 2.613 nan 8.310 nan 0.000 0.470 276 G N -0.830 107.184 108.800 -1.309 0.000 2.325 276 G HA2 0.464 4.423 3.960 -0.000 0.000 0.295 276 G HA3 0.464 4.423 3.960 -0.000 0.000 0.295 276 G C -1.589 172.962 174.900 -0.581 0.000 1.274 276 G CA -0.256 44.382 45.100 -0.769 0.000 0.857 276 G HN 1.074 nan 8.290 nan 0.000 0.499 277 c N 0.459 119.005 118.600 -0.091 0.000 2.358 277 c HA 0.841 5.411 4.570 -0.000 0.000 0.342 277 c C 0.398 174.644 174.090 0.261 0.000 1.234 277 c CA -0.251 56.117 56.329 0.065 0.000 1.969 277 c CB 0.556 43.066 42.510 0.001 0.000 2.346 277 c HN 0.723 nan 8.230 nan 0.000 0.525 278 M N 3.377 123.134 119.600 0.262 0.000 2.190 278 M HA 0.336 4.816 4.480 -0.000 0.000 0.312 278 M C -0.261 176.128 176.300 0.149 0.000 0.990 278 M CA -0.358 55.066 55.300 0.207 0.000 0.927 278 M CB 0.902 33.628 32.600 0.210 0.000 1.571 278 M HN 0.754 nan 8.290 nan 0.000 0.427 279 K N 2.289 122.748 120.400 0.098 0.000 2.469 279 K HA -0.090 4.230 4.320 -0.000 0.000 0.274 279 K C 0.279 176.967 176.600 0.145 0.000 0.983 279 K CA 0.275 56.622 56.287 0.100 0.000 0.974 279 K CB 0.613 33.155 32.500 0.070 0.000 0.913 279 K HN 0.692 nan 8.250 nan 0.000 0.493 280 Y N 2.367 122.700 120.300 0.055 0.000 2.145 280 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 280 Y C 0.558 176.499 175.900 0.069 0.000 1.145 280 Y CA 1.499 59.648 58.100 0.081 0.000 1.148 280 Y CB 0.048 38.537 38.460 0.049 0.000 0.981 280 Y HN 0.656 nan 8.280 nan 0.000 0.507 281 E N -0.117 120.104 120.200 0.034 0.000 2.351 281 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 281 E C 0.851 177.406 176.600 -0.074 0.000 1.031 281 E CA 0.775 57.147 56.400 -0.047 0.000 0.911 281 E CB -0.141 29.592 29.700 0.056 0.000 0.986 281 E HN 0.672 nan 8.360 nan 0.000 0.446 282 G N 3.094 111.808 108.800 -0.144 0.000 2.176 282 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 282 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 282 G C 0.934 175.762 174.900 -0.120 0.000 0.979 282 G CA 0.746 45.823 45.100 -0.038 0.000 0.641 282 G HN 0.691 nan 8.290 nan 0.000 0.530 283 S N 0.908 116.466 115.700 -0.237 0.000 2.402 283 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 283 S C 1.874 176.290 174.600 -0.307 0.000 1.021 283 S CA 1.816 59.877 58.200 -0.232 0.000 0.974 283 S CB -0.315 62.788 63.200 -0.162 0.000 0.800 283 S HN 0.634 nan 8.310 nan 0.000 0.484 284 D N 1.278 121.436 120.400 -0.403 0.000 2.178 284 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 284 D C 1.485 177.617 176.300 -0.279 0.000 0.980 284 D CA 0.918 54.692 54.000 -0.376 0.000 0.842 284 D CB -0.981 39.551 40.800 -0.447 0.000 0.948 284 D HN 0.567 nan 8.370 nan 0.000 0.472 285 F N 0.863 120.735 119.950 -0.131 0.000 2.113 285 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 285 F C 2.718 178.442 175.800 -0.126 0.000 1.103 285 F CA 0.862 58.796 58.000 -0.110 0.000 1.248 285 F CB -0.206 38.736 39.000 -0.096 0.000 0.999 285 F HN -0.111 nan 8.300 nan 0.000 0.475 286 Q N -0.812 119.006 119.800 0.029 0.000 2.172 286 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 286 Q C 2.259 178.177 176.000 -0.136 0.000 0.964 286 Q CA 1.412 57.164 55.803 -0.085 0.000 0.855 286 Q CB -0.440 28.205 28.738 -0.155 0.000 0.918 286 Q HN 0.459 nan 8.270 nan 0.000 0.444 287 c N 0.784 119.286 118.600 -0.163 0.000 2.468 287 c HA 0.031 4.601 4.570 -0.000 0.000 0.277 287 c C 2.358 176.389 174.090 -0.098 0.000 1.400 287 c CA 0.129 56.360 56.329 -0.163 0.000 1.770 287 c CB -0.372 41.986 42.510 -0.254 0.000 1.905 287 c HN 0.357 nan 8.230 nan 0.000 0.519 288 K N 0.277 120.633 120.400 -0.072 0.000 2.098 288 K HA 0.027 4.346 4.320 -0.000 0.000 0.203 288 K C 0.526 177.112 176.600 -0.022 0.000 1.051 288 K CA 0.920 57.185 56.287 -0.035 0.000 0.957 288 K CB -0.208 32.287 32.500 -0.008 0.000 0.738 288 K HN 0.483 nan 8.250 nan 0.000 0.447 289 D N -0.377 120.010 120.400 -0.021 0.000 5.377 289 D HA -0.187 4.452 4.640 -0.000 0.000 0.315 289 D C -0.876 175.418 176.300 -0.011 0.000 2.498 289 D CA 0.865 54.849 54.000 -0.026 0.000 1.245 289 D CB -0.478 40.301 40.800 -0.035 0.000 1.150 289 D HN 0.107 nan 8.370 nan 0.000 1.307 290 S N -0.212 115.478 115.700 -0.018 0.000 2.478 290 S HA 0.698 5.168 4.470 -0.000 0.000 0.312 290 S C -1.911 172.681 174.600 -0.012 0.000 1.094 290 S CA -0.803 57.388 58.200 -0.014 0.000 1.081 290 S CB 1.798 64.984 63.200 -0.024 0.000 1.007 290 S HN 0.296 nan 8.310 nan 0.000 0.475 291 P HA 0.060 nan 4.420 nan 0.000 0.226 291 P C -0.023 177.273 177.300 -0.007 0.000 1.153 291 P CA 0.874 63.970 63.100 -0.005 0.000 0.777 291 P CB 0.101 31.799 31.700 -0.003 0.000 0.794 292 K N -0.641 119.753 120.400 -0.010 0.000 2.681 292 K HA 0.424 4.744 4.320 -0.000 0.000 0.211 292 K C 0.275 176.867 176.600 -0.013 0.000 1.075 292 K CA -0.406 55.874 56.287 -0.011 0.000 1.141 292 K CB 0.627 33.120 32.500 -0.012 0.000 0.896 292 K HN 0.019 nan 8.250 nan 0.000 0.470 293 A N 1.032 123.844 122.820 -0.013 0.000 2.371 293 A HA 0.057 4.377 4.320 -0.000 0.000 0.257 293 A C 1.213 178.791 177.584 -0.010 0.000 1.089 293 A CA -0.296 51.732 52.037 -0.014 0.000 0.794 293 A CB 0.557 19.547 19.000 -0.015 0.000 1.029 293 A HN 0.177 nan 8.150 nan 0.000 0.488 294 Q N -0.143 119.651 119.800 -0.010 0.000 2.084 294 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 294 Q C -0.110 175.888 176.000 -0.003 0.000 0.978 294 Q CA 1.281 57.080 55.803 -0.007 0.000 0.844 294 Q CB -0.384 28.350 28.738 -0.007 0.000 0.898 294 Q HN 0.582 nan 8.270 nan 0.000 0.426 295 L N 1.494 122.715 121.223 -0.002 0.000 2.307 295 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 295 L C 0.228 177.100 176.870 0.003 0.000 1.051 295 L CA -0.212 54.629 54.840 0.002 0.000 0.804 295 L CB 1.305 43.366 42.059 0.004 0.000 1.197 295 L HN 0.109 nan 8.230 nan 0.000 0.431 296 R N 3.937 124.440 120.500 0.006 0.000 2.442 296 R HA 0.650 4.990 4.340 -0.000 0.000 0.291 296 R C -0.461 175.847 176.300 0.012 0.000 1.069 296 R CA -0.560 55.545 56.100 0.008 0.000 1.022 296 R CB 0.405 30.710 30.300 0.009 0.000 0.976 296 R HN 0.773 nan 8.270 nan 0.000 0.443 297 R N 0.368 120.875 120.500 0.012 0.000 2.690 297 R HA 0.390 4.730 4.340 -0.000 0.000 0.269 297 R C -1.739 174.571 176.300 0.017 0.000 1.037 297 R CA -0.971 55.141 56.100 0.019 0.000 0.877 297 R CB 1.751 32.062 30.300 0.018 0.000 1.255 297 R HN 0.579 nan 8.270 nan 0.000 0.467 298 T N 2.227 116.797 114.554 0.027 0.000 2.921 298 T HA 0.512 4.862 4.350 -0.000 0.000 0.297 298 T C -0.909 173.815 174.700 0.040 0.000 1.013 298 T CA -0.655 61.461 62.100 0.027 0.000 0.990 298 T CB 1.339 70.225 68.868 0.030 0.000 1.023 298 T HN 0.546 nan 8.240 nan 0.000 0.447 299 I N 1.943 122.529 120.570 0.026 0.000 2.646 299 I HA 0.619 4.789 4.170 -0.000 0.000 0.299 299 I C -1.004 175.139 176.117 0.044 0.000 1.036 299 I CA -0.665 60.659 61.300 0.041 0.000 1.074 299 I CB 1.806 39.790 38.000 -0.027 0.000 1.258 299 I HN 0.598 nan 8.210 nan 0.000 0.430 300 E N 5.441 125.694 120.200 0.087 0.000 2.314 300 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 300 E C -1.723 174.945 176.600 0.113 0.000 0.884 300 E CA -0.695 55.750 56.400 0.076 0.000 0.753 300 E CB 2.269 32.014 29.700 0.075 0.000 1.213 300 E HN 0.534 nan 8.360 nan 0.000 0.432 301 c N 1.750 120.395 118.600 0.075 0.000 2.614 301 c HA 0.796 5.366 4.570 -0.000 0.000 0.320 301 c C -0.319 173.855 174.090 0.141 0.000 1.200 301 c CA -0.677 55.716 56.329 0.106 0.000 1.700 301 c CB -0.058 42.425 42.510 -0.044 0.000 2.275 301 c HN 0.921 nan 8.230 nan 0.000 0.492 302 c N 0.973 119.696 118.600 0.204 0.000 3.239 302 c HA 0.714 5.284 4.570 -0.000 0.000 0.317 302 c C -0.533 173.675 174.090 0.197 0.000 1.310 302 c CA -0.917 55.523 56.329 0.185 0.000 1.371 302 c CB 1.332 43.913 42.510 0.118 0.000 1.714 302 c HN 0.976 nan 8.230 nan 0.000 0.473 303 R N 0.695 121.288 120.500 0.155 0.000 2.903 303 R HA 0.455 4.795 4.340 -0.000 0.000 0.363 303 R C -0.547 175.821 176.300 0.113 0.000 1.161 303 R CA 0.040 56.206 56.100 0.109 0.000 1.109 303 R CB 1.069 31.426 30.300 0.096 0.000 1.399 303 R HN 0.837 nan 8.270 nan 0.000 0.587 304 T N 0.668 115.277 114.554 0.090 0.000 2.881 304 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 304 T C -0.264 174.473 174.700 0.062 0.000 1.000 304 T CA -0.802 61.347 62.100 0.083 0.000 0.978 304 T CB 1.523 70.434 68.868 0.072 0.000 0.997 304 T HN 0.205 nan 8.240 nan 0.000 0.443 305 N N 2.943 121.680 118.700 0.062 0.000 2.223 305 N HA -0.059 4.681 4.740 -0.000 0.000 0.271 305 N C 0.410 175.940 175.510 0.033 0.000 1.315 305 N CA 0.300 53.375 53.050 0.041 0.000 0.835 305 N CB 0.056 38.572 38.487 0.048 0.000 1.066 305 N HN 0.611 nan 8.380 nan 0.000 0.486 306 L N 1.205 122.440 121.223 0.020 0.000 4.179 306 L HA -0.296 4.043 4.340 -0.000 0.000 0.418 306 L C 1.880 178.748 176.870 -0.003 0.000 1.168 306 L CA 0.717 55.563 54.840 0.010 0.000 0.972 306 L CB -2.412 39.652 42.059 0.008 0.000 2.005 306 L HN 0.840 nan 8.230 nan 0.000 0.935 307 c N -3.658 114.954 118.600 0.020 0.000 2.449 307 c HA -0.022 4.548 4.570 -0.000 0.000 0.283 307 c C 2.466 176.561 174.090 0.008 0.000 1.453 307 c CA 0.458 56.806 56.329 0.033 0.000 1.779 307 c CB -0.760 41.783 42.510 0.055 0.000 1.779 307 c HN 0.708 nan 8.230 nan 0.000 0.546 308 N N 1.095 119.787 118.700 -0.014 0.000 2.022 308 N HA -0.146 4.594 4.740 -0.000 0.000 0.194 308 N C 1.791 177.221 175.510 -0.133 0.000 1.057 308 N CA 1.610 54.641 53.050 -0.031 0.000 0.849 308 N CB -0.554 37.938 38.487 0.008 0.000 1.044 308 N HN 0.584 nan 8.380 nan 0.000 0.424 309 Q N -0.192 119.433 119.800 -0.292 0.000 2.410 309 Q HA -0.253 4.087 4.340 -0.000 0.000 0.227 309 Q C 0.100 175.523 176.000 -0.963 0.000 1.099 309 Q CA 1.890 57.182 55.803 -0.852 0.000 0.988 309 Q CB -0.893 27.268 28.738 -0.962 0.000 1.051 309 Q HN 0.584 nan 8.270 nan 0.000 0.518 310 Y N -0.509 119.727 120.300 -0.107 0.000 2.686 310 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 310 Y C -0.047 175.836 175.900 -0.028 0.000 0.996 310 Y CA -0.386 57.670 58.100 -0.073 0.000 1.293 310 Y CB 0.864 39.284 38.460 -0.066 0.000 1.092 310 Y HN 0.042 nan 8.280 nan 0.000 0.524 311 L N 3.898 125.159 121.223 0.063 0.000 2.470 311 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 311 L C -1.078 175.828 176.870 0.060 0.000 0.964 311 L CA -0.683 54.195 54.840 0.063 0.000 0.839 311 L CB 2.517 44.606 42.059 0.050 0.000 1.276 311 L HN 0.578 nan 8.230 nan 0.000 0.403 312 Q N 2.895 122.732 119.800 0.061 0.000 2.907 312 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 312 Q C -2.685 173.345 176.000 0.050 0.000 0.997 312 Q CA -1.823 54.013 55.803 0.054 0.000 0.797 312 Q CB 0.825 29.593 28.738 0.050 0.000 1.228 312 Q HN 0.279 nan 8.270 nan 0.000 0.466 313 P HA 0.006 nan 4.420 nan 0.000 0.269 313 P C -0.463 176.862 177.300 0.042 0.000 1.217 313 P CA 0.274 63.405 63.100 0.051 0.000 0.783 313 P CB 0.735 32.471 31.700 0.061 0.000 0.898 314 T N -0.829 113.745 114.554 0.035 0.000 2.807 314 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 314 T C 0.084 174.799 174.700 0.026 0.000 0.993 314 T CA -0.984 61.133 62.100 0.029 0.000 0.970 314 T CB 0.312 69.194 68.868 0.024 0.000 0.950 314 T HN 0.115 nan 8.240 nan 0.000 0.441 315 L N 3.226 124.464 121.223 0.024 0.000 2.529 315 L HA 0.237 4.577 4.340 -0.000 0.000 0.287 315 L C -1.879 175.001 176.870 0.016 0.000 1.241 315 L CA -1.488 53.365 54.840 0.021 0.000 0.857 315 L CB -0.144 41.926 42.059 0.019 0.000 1.113 315 L HN 0.497 nan 8.230 nan 0.000 0.504 316 P HA 0.168 nan 4.420 nan 0.000 0.275 316 P C -2.167 175.139 177.300 0.010 0.000 1.227 316 P CA -0.924 62.183 63.100 0.011 0.000 0.781 316 P CB -0.008 31.697 31.700 0.009 0.000 0.906 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.105 63.100 0.008 0.000 0.800 317 P CB 0.000 31.704 31.700 0.007 0.000 0.726