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 3p7g_1_D DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGXEGDWS WVDDTPFNKV QSVRFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.795 174.600 0.324 0.000 1.055 196 S CA 0.000 58.327 58.200 0.212 0.000 1.107 196 S CB 0.000 63.352 63.200 0.254 0.000 0.593 197 Q N -0.297 119.721 119.800 0.364 0.000 2.297 197 Q HA 0.627 4.957 4.340 -0.017 0.000 0.269 197 Q C 0.415 176.655 176.000 0.400 0.000 1.051 197 Q CA -0.310 55.712 55.803 0.366 0.000 0.869 197 Q CB 1.591 30.451 28.738 0.202 0.000 1.346 197 Q HN 1.781 nan 8.270 nan 0.000 0.457 198 G N 0.257 109.255 108.800 0.329 0.000 2.163 198 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.213 198 G HA3 -0.179 3.771 3.960 -0.017 0.000 0.213 198 G C -0.922 174.094 174.900 0.194 0.000 0.991 198 G CA -0.594 44.617 45.100 0.186 0.000 0.653 198 G HN 0.466 nan 8.290 nan 0.000 0.518 199 W N 1.380 122.855 121.300 0.293 0.000 2.316 199 W HA 0.669 5.318 4.660 -0.017 0.000 0.321 199 W C 0.688 177.505 176.519 0.497 0.000 1.203 199 W CA -0.459 57.127 57.345 0.403 0.000 1.214 199 W CB 0.789 30.404 29.460 0.258 0.000 1.169 199 W HN -0.026 nan 8.180 nan 0.000 0.561 200 K N 2.927 123.813 120.400 0.810 0.000 2.206 200 K HA 0.270 4.579 4.320 -0.017 0.000 0.264 200 K C -1.245 175.833 176.600 0.796 0.000 0.967 200 K CA -1.145 55.566 56.287 0.707 0.000 0.844 200 K CB 1.649 34.516 32.500 0.612 0.000 1.099 200 K HN 0.376 nan 8.250 nan 0.000 0.441 201 Y N 3.168 123.710 120.300 0.405 0.000 2.308 201 Y HA 0.395 4.936 4.550 -0.016 0.000 0.329 201 Y C -1.180 174.714 175.900 -0.010 0.000 1.111 201 Y CA -0.705 57.405 58.100 0.017 0.000 1.179 201 Y CB 0.580 38.900 38.460 -0.234 0.000 1.201 201 Y HN 0.555 nan 8.280 nan 0.000 0.483 202 F N 6.109 125.535 119.950 -0.873 0.000 2.630 202 F HA 0.326 4.844 4.527 -0.016 0.000 0.325 202 F C -0.696 174.596 175.800 -0.846 0.000 1.184 202 F CA -1.337 56.112 58.000 -0.918 0.000 1.011 202 F CB 1.037 39.163 39.000 -1.458 0.000 1.268 202 F HN 0.619 nan 8.300 nan 0.000 0.480 203 K N 4.991 124.546 120.400 -1.409 0.000 3.490 203 K HA -0.192 4.117 4.320 -0.017 0.000 0.273 203 K C 0.881 177.086 176.600 -0.659 0.000 0.916 203 K CA 1.016 56.706 56.287 -0.994 0.000 0.718 203 K CB -1.633 30.212 32.500 -1.091 0.000 1.477 203 K HN 1.522 nan 8.250 nan 0.000 0.452 204 G N -0.193 108.148 108.800 -0.765 0.000 2.155 204 G HA2 -0.308 3.641 3.960 -0.017 0.000 0.257 204 G HA3 -0.308 3.641 3.960 -0.017 0.000 0.257 204 G C -0.179 174.573 174.900 -0.246 0.000 0.983 204 G CA 0.391 45.292 45.100 -0.332 0.000 0.676 204 G HN 0.535 nan 8.290 nan 0.000 0.528 205 N N -0.898 117.531 118.700 -0.450 0.000 2.262 205 N HA 0.676 5.405 4.740 -0.017 0.000 0.295 205 N C -1.140 174.168 175.510 -0.336 0.000 1.161 205 N CA -0.483 52.390 53.050 -0.296 0.000 0.767 205 N CB 1.363 39.645 38.487 -0.342 0.000 1.499 205 N HN -0.022 nan 8.380 nan 0.000 0.476 206 F N 1.133 121.081 119.950 -0.003 0.000 2.422 206 F HA 0.448 4.965 4.527 -0.017 0.000 0.333 206 F C -0.274 175.696 175.800 0.284 0.000 1.095 206 F CA -0.305 57.874 58.000 0.297 0.000 1.038 206 F CB 0.857 40.050 39.000 0.322 0.000 1.156 206 F HN 0.308 nan 8.300 nan 0.000 0.483 207 Y N 1.580 122.398 120.300 0.864 0.000 2.425 207 Y HA 0.387 4.926 4.550 -0.017 0.000 0.344 207 Y C -1.182 174.950 175.900 0.387 0.000 0.969 207 Y CA -1.172 57.285 58.100 0.594 0.000 1.052 207 Y CB 1.740 40.518 38.460 0.531 0.000 1.215 207 Y HN 0.487 nan 8.280 nan 0.000 0.451 208 Y N 3.588 123.796 120.300 -0.154 0.000 2.328 208 Y HA 0.562 5.102 4.550 -0.017 0.000 0.336 208 Y C -1.745 173.919 175.900 -0.393 0.000 0.960 208 Y CA -1.597 56.156 58.100 -0.578 0.000 1.134 208 Y CB 0.619 38.214 38.460 -1.442 0.000 1.166 208 Y HN 0.530 nan 8.280 nan 0.000 0.464 209 F N 5.125 124.685 119.950 -0.651 0.000 2.361 209 F HA 0.308 4.824 4.527 -0.018 0.000 0.364 209 F C 0.683 176.054 175.800 -0.713 0.000 1.120 209 F CA -0.692 56.982 58.000 -0.544 0.000 1.102 209 F CB 1.119 39.821 39.000 -0.497 0.000 1.183 209 F HN 0.558 nan 8.300 nan 0.000 0.476 210 S N 3.759 119.102 115.700 -0.595 0.000 2.584 210 S HA 0.281 4.741 4.470 -0.017 0.000 0.270 210 S C 0.677 175.056 174.600 -0.368 0.000 1.346 210 S CA -0.595 57.156 58.200 -0.749 0.000 1.018 210 S CB 0.916 63.225 63.200 -1.485 0.000 0.899 210 S HN 0.720 nan 8.310 nan 0.000 0.542 211 L N 0.351 121.390 121.223 -0.307 0.000 2.556 211 L HA 0.430 4.760 4.340 -0.017 0.000 0.226 211 L C -0.009 176.783 176.870 -0.131 0.000 1.089 211 L CA 0.256 54.996 54.840 -0.167 0.000 0.864 211 L CB -0.079 41.913 42.059 -0.112 0.000 1.067 211 L HN 0.582 nan 8.230 nan 0.000 0.477 212 I N 1.191 121.675 120.570 -0.143 0.000 2.474 212 I HA 0.314 4.473 4.170 -0.017 0.000 0.294 212 I C -2.323 173.802 176.117 0.014 0.000 1.005 212 I CA -2.023 59.246 61.300 -0.052 0.000 1.113 212 I CB 2.332 40.324 38.000 -0.012 0.000 1.289 212 I HN -0.234 nan 8.210 nan 0.000 0.436 213 P HA 0.360 nan 4.420 nan 0.000 0.282 213 P C -1.359 176.065 177.300 0.207 0.000 1.249 213 P CA -0.538 62.644 63.100 0.137 0.000 0.806 213 P CB 1.282 32.990 31.700 0.014 0.000 0.984 214 K N -0.063 120.537 120.400 0.334 0.000 2.509 214 K HA 0.432 4.742 4.320 -0.017 0.000 0.266 214 K C 0.111 176.933 176.600 0.371 0.000 0.987 214 K CA -0.718 55.708 56.287 0.231 0.000 0.868 214 K CB 1.577 34.108 32.500 0.052 0.000 1.421 214 K HN 0.456 nan 8.250 nan 0.000 0.444 215 T N -2.319 112.395 114.554 0.266 0.000 2.795 215 T HA -0.047 4.293 4.350 -0.017 0.000 0.314 215 T C 0.985 175.766 174.700 0.136 0.000 1.069 215 T CA -0.178 62.134 62.100 0.354 0.000 1.071 215 T CB 0.406 69.408 68.868 0.223 0.000 0.988 215 T HN 0.784 nan 8.240 nan 0.000 0.543 216 W N 0.749 121.798 121.300 -0.418 0.000 2.335 216 W HA -0.189 4.462 4.660 -0.014 0.000 0.311 216 W C 2.137 178.431 176.519 -0.376 0.000 1.213 216 W CA 1.345 58.084 57.345 -1.010 0.000 1.274 216 W CB -0.534 28.165 29.460 -1.270 0.000 1.148 216 W HN 0.843 nan 8.180 nan 0.000 0.498 217 Y N 0.542 120.861 120.300 0.031 0.000 2.263 217 Y HA -0.111 4.428 4.550 -0.018 0.000 0.292 217 Y C 2.592 178.385 175.900 -0.178 0.000 1.130 217 Y CA 2.169 60.240 58.100 -0.048 0.000 1.179 217 Y CB -0.682 37.870 38.460 0.153 0.000 0.998 217 Y HN -0.175 nan 8.280 nan 0.000 0.532 218 S N 0.028 115.630 115.700 -0.163 0.000 2.402 218 S HA -0.130 4.330 4.470 -0.017 0.000 0.229 218 S C 2.241 176.590 174.600 -0.418 0.000 1.021 218 S CA 0.770 58.829 58.200 -0.236 0.000 0.974 218 S CB -0.578 62.585 63.200 -0.062 0.000 0.800 218 S HN 0.598 nan 8.310 nan 0.000 0.484 219 A N 1.783 124.255 122.820 -0.579 0.000 1.858 219 A HA -0.163 4.147 4.320 -0.017 0.000 0.216 219 A C 2.039 179.126 177.584 -0.828 0.000 1.190 219 A CA 1.949 53.324 52.037 -1.104 0.000 0.617 219 A CB -0.758 17.640 19.000 -1.004 0.000 0.827 219 A HN 0.458 nan 8.150 nan 0.000 0.443 220 E N -0.234 119.477 120.200 -0.815 0.000 2.085 220 E HA -0.223 4.116 4.350 -0.017 0.000 0.194 220 E C 2.129 178.421 176.600 -0.513 0.000 0.994 220 E CA 1.773 57.763 56.400 -0.683 0.000 0.801 220 E CB -0.276 28.893 29.700 -0.884 0.000 0.743 220 E HN 0.545 nan 8.360 nan 0.000 0.453 221 Q N -0.682 118.750 119.800 -0.613 0.000 2.124 221 Q HA -0.150 4.179 4.340 -0.017 0.000 0.202 221 Q C 2.174 178.033 176.000 -0.235 0.000 0.977 221 Q CA 1.413 56.963 55.803 -0.423 0.000 0.850 221 Q CB -0.504 27.986 28.738 -0.414 0.000 0.901 221 Q HN 0.445 nan 8.270 nan 0.000 0.429 222 F N 0.498 120.232 119.950 -0.359 0.000 2.134 222 F HA -0.255 4.262 4.527 -0.017 0.000 0.299 222 F C 2.339 178.043 175.800 -0.159 0.000 1.097 222 F CA 1.245 59.112 58.000 -0.222 0.000 1.264 222 F CB -0.188 38.685 39.000 -0.212 0.000 1.001 222 F HN 0.055 nan 8.300 nan 0.000 0.479 223 c N -0.364 118.249 118.600 0.020 0.000 2.413 223 c HA -0.170 4.390 4.570 -0.017 0.000 0.276 223 c C 2.795 176.785 174.090 -0.167 0.000 1.236 223 c CA 1.050 57.385 56.329 0.010 0.000 1.735 223 c CB -1.289 41.243 42.510 0.037 0.000 2.031 223 c HN 0.418 nan 8.230 nan 0.000 0.474 224 V N 2.130 121.900 119.914 -0.239 0.000 2.392 224 V HA -0.228 3.882 4.120 -0.017 0.000 0.249 224 V C 2.662 178.613 176.094 -0.239 0.000 1.059 224 V CA 2.562 64.700 62.300 -0.270 0.000 1.051 224 V CB -0.985 30.708 31.823 -0.218 0.000 0.658 224 V HN 0.797 nan 8.190 nan 0.000 0.455 225 S N 0.250 115.790 115.700 -0.267 0.000 2.442 225 S HA -0.153 4.307 4.470 -0.017 0.000 0.236 225 S C 1.709 176.135 174.600 -0.290 0.000 1.007 225 S CA 0.938 58.972 58.200 -0.277 0.000 0.965 225 S CB -0.267 62.732 63.200 -0.335 0.000 0.773 225 S HN 0.475 nan 8.310 nan 0.000 0.504 226 R N 1.448 121.768 120.500 -0.301 0.000 2.515 226 R HA 0.383 4.712 4.340 -0.017 0.000 0.294 226 R C 0.116 176.299 176.300 -0.193 0.000 1.021 226 R CA -0.012 55.962 56.100 -0.210 0.000 1.081 226 R CB -1.189 29.067 30.300 -0.072 0.000 1.263 226 R HN 0.458 nan 8.270 nan 0.000 0.557 227 N N -0.003 118.570 118.700 -0.212 0.000 2.740 227 N HA -0.204 4.526 4.740 -0.017 0.000 0.248 227 N C -1.226 174.149 175.510 -0.224 0.000 1.062 227 N CA 0.975 53.894 53.050 -0.218 0.000 0.704 227 N CB -1.014 37.343 38.487 -0.217 0.000 0.968 227 N HN 0.441 nan 8.380 nan 0.000 0.547 228 S N -1.850 113.707 115.700 -0.238 0.000 2.752 228 S HA 0.719 5.179 4.470 -0.017 0.000 0.284 228 S C -1.037 173.353 174.600 -0.350 0.000 1.189 228 S CA -0.918 57.185 58.200 -0.161 0.000 0.835 228 S CB 2.542 65.816 63.200 0.123 0.000 1.192 228 S HN 0.202 nan 8.310 nan 0.000 0.506 229 H N -0.507 118.599 119.070 0.060 0.000 2.928 229 H HA 0.488 5.034 4.556 -0.017 0.000 0.371 229 H C -0.668 174.691 175.328 0.052 0.000 1.186 229 H CA -0.707 55.356 56.048 0.025 0.000 1.134 229 H CB 1.347 31.131 29.762 0.036 0.000 1.824 229 H HN 0.580 nan 8.280 nan 0.000 0.554 230 L N 1.254 122.554 121.223 0.129 0.000 2.543 230 L HA -0.051 4.279 4.340 -0.017 0.000 0.285 230 L C 1.250 178.229 176.870 0.182 0.000 1.236 230 L CA 0.623 55.531 54.840 0.114 0.000 0.871 230 L CB 0.156 42.183 42.059 -0.053 0.000 1.121 230 L HN 0.500 nan 8.230 nan 0.000 0.501 231 T N 2.283 116.939 114.554 0.170 0.000 2.916 231 T HA 0.156 4.496 4.350 -0.017 0.000 0.303 231 T C 0.419 175.113 174.700 -0.011 0.000 1.025 231 T CA -0.648 61.520 62.100 0.113 0.000 1.142 231 T CB 0.360 69.337 68.868 0.182 0.000 0.947 231 T HN 0.753 nan 8.240 nan 0.000 0.544 232 S N 3.132 118.675 115.700 -0.262 0.000 2.645 232 S HA 0.671 5.131 4.470 -0.017 0.000 0.266 232 S C -0.563 173.543 174.600 -0.824 0.000 1.258 232 S CA -0.837 56.722 58.200 -1.068 0.000 0.990 232 S CB 1.293 63.859 63.200 -1.056 0.000 0.967 232 S HN 0.566 nan 8.310 nan 0.000 0.556 233 V N 1.384 120.610 119.914 -1.147 0.000 2.532 233 V HA 0.484 4.594 4.120 -0.017 0.000 0.294 233 V C 0.366 176.417 176.094 -0.073 0.000 1.036 233 V CA -0.187 61.942 62.300 -0.285 0.000 0.876 233 V CB 1.353 33.230 31.823 0.091 0.000 1.012 233 V HN 1.197 nan 8.190 nan 0.000 0.432 234 T N -1.113 113.428 114.554 -0.022 0.000 3.111 234 T HA 0.352 4.691 4.350 -0.017 0.000 0.284 234 T C 0.306 175.109 174.700 0.172 0.000 0.983 234 T CA 0.345 62.508 62.100 0.105 0.000 0.900 234 T CB 0.319 69.202 68.868 0.026 0.000 1.132 234 T HN 0.840 nan 8.240 nan 0.000 0.531 235 S N -0.527 115.269 115.700 0.159 0.000 2.596 235 S HA 0.490 4.949 4.470 -0.017 0.000 0.270 235 S C 0.376 175.101 174.600 0.208 0.000 1.155 235 S CA -0.873 57.456 58.200 0.215 0.000 0.827 235 S CB 1.843 65.135 63.200 0.152 0.000 1.130 235 S HN 0.022 nan 8.310 nan 0.000 0.467 236 E N 1.203 121.591 120.200 0.313 0.000 2.085 236 E HA -0.163 4.176 4.350 -0.017 0.000 0.194 236 E C 2.112 178.786 176.600 0.124 0.000 0.994 236 E CA 1.826 58.391 56.400 0.275 0.000 0.801 236 E CB -0.232 29.615 29.700 0.246 0.000 0.743 236 E HN 0.798 nan 8.360 nan 0.000 0.453 237 S N 0.749 116.533 115.700 0.141 0.000 2.383 237 S HA -0.210 4.250 4.470 -0.017 0.000 0.227 237 S C 2.000 176.638 174.600 0.063 0.000 1.026 237 S CA 1.297 59.592 58.200 0.160 0.000 0.981 237 S CB -0.192 63.177 63.200 0.282 0.000 0.818 237 S HN 0.255 nan 8.310 nan 0.000 0.472 238 E N 1.030 121.289 120.200 0.097 0.000 2.072 238 E HA -0.245 4.095 4.350 -0.017 0.000 0.191 238 E C 2.310 178.792 176.600 -0.197 0.000 0.985 238 E CA 1.254 57.604 56.400 -0.084 0.000 0.801 238 E CB -0.235 29.530 29.700 0.108 0.000 0.750 238 E HN 0.619 nan 8.360 nan 0.000 0.452 239 Q N 1.144 120.827 119.800 -0.195 0.000 2.096 239 Q HA -0.237 4.093 4.340 -0.017 0.000 0.204 239 Q C 1.898 177.832 176.000 -0.109 0.000 0.982 239 Q CA 2.172 57.846 55.803 -0.216 0.000 0.850 239 Q CB -0.156 28.269 28.738 -0.521 0.000 0.901 239 Q HN 0.364 nan 8.270 nan 0.000 0.422 240 E N -1.029 119.084 120.200 -0.144 0.000 2.038 240 E HA -0.221 4.119 4.350 -0.017 0.000 0.195 240 E C 1.763 178.009 176.600 -0.590 0.000 1.000 240 E CA 1.292 57.456 56.400 -0.393 0.000 0.803 240 E CB -0.388 29.199 29.700 -0.187 0.000 0.750 240 E HN 0.500 nan 8.360 nan 0.000 0.448 241 F N 1.350 120.908 119.950 -0.653 0.000 2.126 241 F HA -0.195 4.322 4.527 -0.017 0.000 0.299 241 F C 1.857 177.304 175.800 -0.588 0.000 1.096 241 F CA 1.482 59.019 58.000 -0.773 0.000 1.255 241 F CB -0.234 37.889 39.000 -1.462 0.000 0.997 241 F HN 0.009 nan 8.300 nan 0.000 0.479 242 L N -0.508 120.359 121.223 -0.593 0.000 2.027 242 L HA -0.219 4.111 4.340 -0.017 0.000 0.206 242 L C 2.642 179.340 176.870 -0.287 0.000 1.074 242 L CA 1.756 56.337 54.840 -0.433 0.000 0.745 242 L CB -1.408 40.548 42.059 -0.173 0.000 0.898 242 L HN 0.418 nan 8.230 nan 0.000 0.433 243 Y N 0.409 120.585 120.300 -0.206 0.000 2.242 243 Y HA -0.133 4.410 4.550 -0.012 0.000 0.291 243 Y C 2.284 178.075 175.900 -0.182 0.000 1.137 243 Y CA 0.820 58.843 58.100 -0.128 0.000 1.181 243 Y CB -0.799 37.618 38.460 -0.071 0.000 0.989 243 Y HN -0.060 nan 8.280 nan 0.000 0.527 244 K N 0.058 120.033 120.400 -0.709 0.000 2.057 244 K HA -0.093 4.217 4.320 -0.017 0.000 0.206 244 K C 2.022 178.359 176.600 -0.439 0.000 1.050 244 K CA 1.941 57.910 56.287 -0.529 0.000 0.935 244 K CB -0.318 31.816 32.500 -0.609 0.000 0.715 244 K HN 0.366 nan 8.250 nan 0.000 0.439 245 T N 0.957 115.113 114.554 -0.664 0.000 2.857 245 T HA -0.077 4.263 4.350 -0.017 0.000 0.266 245 T C 1.942 176.237 174.700 -0.674 0.000 1.048 245 T CA 1.119 62.720 62.100 -0.832 0.000 1.139 245 T CB -0.172 67.823 68.868 -1.454 0.000 0.874 245 T HN 0.290 nan 8.240 nan 0.000 0.455 246 A N 0.934 123.521 122.820 -0.387 0.000 1.978 246 A HA 0.255 4.565 4.320 -0.017 0.000 0.220 246 A C 2.175 179.797 177.584 0.063 0.000 1.170 246 A CA 1.528 53.523 52.037 -0.071 0.000 0.636 246 A CB -1.310 17.762 19.000 0.120 0.000 0.810 246 A HN 0.854 nan 8.150 nan 0.000 0.448 247 G N -2.543 106.240 108.800 -0.029 0.000 2.225 247 G HA2 0.123 4.072 3.960 -0.017 0.000 0.267 247 G HA3 0.123 4.072 3.960 -0.017 0.000 0.267 247 G C 1.486 176.409 174.900 0.038 0.000 1.024 247 G CA 1.070 46.161 45.100 -0.015 0.000 0.784 247 G HN 2.168 nan 8.290 nan 0.000 0.507 248 G N -2.173 106.674 108.800 0.079 0.000 2.176 248 G HA2 -0.165 3.785 3.960 -0.017 0.000 0.232 248 G HA3 -0.165 3.785 3.960 -0.017 0.000 0.232 248 G C 0.388 175.317 174.900 0.049 0.000 0.986 248 G CA 0.365 45.498 45.100 0.055 0.000 0.643 248 G HN 1.235 nan 8.290 nan 0.000 0.522 249 L N 0.704 121.981 121.223 0.090 0.000 2.399 249 L HA 0.648 4.978 4.340 -0.017 0.000 0.265 249 L C 0.819 177.690 176.870 0.002 0.000 1.089 249 L CA -1.109 53.736 54.840 0.009 0.000 0.802 249 L CB 1.308 43.334 42.059 -0.056 0.000 1.180 249 L HN 0.024 nan 8.230 nan 0.000 0.454 250 I N 1.388 121.857 120.570 -0.170 0.000 2.342 250 I HA 0.236 4.396 4.170 -0.017 0.000 0.291 250 I C -1.036 174.882 176.117 -0.331 0.000 1.010 250 I CA -0.119 61.062 61.300 -0.199 0.000 1.308 250 I CB 0.567 38.372 38.000 -0.325 0.000 1.400 250 I HN 0.348 nan 8.210 nan 0.000 0.488 251 Y N 3.831 124.066 120.300 -0.109 0.000 2.391 251 Y HA 0.287 4.826 4.550 -0.019 0.000 0.341 251 Y C -0.457 175.480 175.900 0.062 0.000 0.965 251 Y CA -0.791 57.302 58.100 -0.010 0.000 1.067 251 Y CB 1.317 39.797 38.460 0.032 0.000 1.199 251 Y HN 0.498 nan 8.280 nan 0.000 0.450 252 W N 5.676 127.155 121.300 0.300 0.000 2.257 252 W HA 0.310 4.958 4.660 -0.020 0.000 0.337 252 W C 0.265 176.945 176.519 0.269 0.000 1.321 252 W CA -0.198 57.337 57.345 0.316 0.000 1.267 252 W CB 0.376 30.069 29.460 0.389 0.000 1.187 252 W HN 0.389 nan 8.180 nan 0.000 0.565 253 I N -0.416 120.498 120.570 0.573 0.000 3.436 253 I HA 0.734 4.894 4.170 -0.017 0.000 0.300 253 I C 1.137 177.569 176.117 0.525 0.000 1.131 253 I CA -1.234 60.298 61.300 0.386 0.000 1.001 253 I CB 1.104 39.235 38.000 0.217 0.000 1.305 253 I HN 0.463 nan 8.210 nan 0.000 0.494 254 G N 1.590 110.706 108.800 0.527 0.000 3.155 254 G HA2 0.221 4.170 3.960 -0.017 0.000 0.213 254 G HA3 0.221 4.170 3.960 -0.017 0.000 0.213 254 G C 0.379 175.755 174.900 0.793 0.000 1.196 254 G CA -0.171 45.338 45.100 0.681 0.000 0.846 254 G HN 0.366 nan 8.290 nan 0.000 0.516 255 L N 0.943 122.468 121.223 0.504 0.000 2.360 255 L HA 0.464 4.794 4.340 -0.017 0.000 0.276 255 L C 0.341 177.281 176.870 0.116 0.000 1.121 255 L CA 0.133 54.986 54.840 0.022 0.000 0.845 255 L CB 1.480 43.376 42.059 -0.273 0.000 1.143 255 L HN 0.043 nan 8.230 nan 0.000 0.452 256 T N 3.058 117.623 114.554 0.018 0.000 2.957 256 T HA 0.263 4.603 4.350 -0.017 0.000 0.336 256 T C -0.900 173.525 174.700 -0.459 0.000 1.462 256 T CA -0.859 61.037 62.100 -0.340 0.000 1.073 256 T CB 1.197 69.560 68.868 -0.841 0.000 1.319 256 T HN 0.451 nan 8.240 nan 0.000 0.485 257 K N 1.754 121.683 120.400 -0.784 0.000 2.326 257 K HA 0.702 5.012 4.320 -0.017 0.000 0.275 257 K C -0.168 176.135 176.600 -0.494 0.000 1.018 257 K CA -0.384 55.413 56.287 -0.817 0.000 0.962 257 K CB 1.034 32.978 32.500 -0.926 0.000 0.953 257 K HN 0.692 nan 8.250 nan 0.000 0.475 258 A N 1.272 123.853 122.820 -0.398 0.000 2.588 258 A HA 0.793 5.103 4.320 -0.017 0.000 0.290 258 A C -0.354 177.105 177.584 -0.210 0.000 1.136 258 A CA -0.203 51.683 52.037 -0.252 0.000 0.681 258 A CB 1.029 19.933 19.000 -0.161 0.000 1.282 258 A HN 0.834 nan 8.150 nan 0.000 0.421 262 G N 2.700 111.352 108.800 -0.247 0.000 2.221 262 G HA2 -0.237 3.712 3.960 -0.017 0.000 0.265 262 G HA3 -0.237 3.712 3.960 -0.017 0.000 0.265 262 G C -0.286 174.347 174.900 -0.446 0.000 1.041 262 G CA 0.588 45.459 45.100 -0.382 0.000 0.807 262 G HN 0.112 nan 8.290 nan 0.000 0.502 263 D N -0.697 119.521 120.400 -0.304 0.000 2.423 263 D HA 0.234 4.864 4.640 -0.017 0.000 0.238 263 D C 0.954 176.992 176.300 -0.437 0.000 1.142 263 D CA 0.126 53.968 54.000 -0.263 0.000 0.884 263 D CB 0.431 41.181 40.800 -0.082 0.000 1.199 263 D HN 0.341 nan 8.370 nan 0.000 0.438 264 W N 1.019 122.082 121.300 -0.395 0.000 2.158 264 W HA 0.204 4.851 4.660 -0.021 0.000 0.339 264 W C 0.965 176.930 176.519 -0.923 0.000 1.294 264 W CA -0.044 56.853 57.345 -0.747 0.000 1.231 264 W CB 0.500 29.325 29.460 -1.058 0.000 1.143 264 W HN 0.211 nan 8.180 nan 0.000 0.571 265 S N 1.255 116.650 115.700 -0.508 0.000 2.651 265 S HA 0.629 5.089 4.470 -0.017 0.000 0.279 265 S C -1.643 172.827 174.600 -0.216 0.000 1.148 265 S CA -1.293 56.753 58.200 -0.258 0.000 0.837 265 S CB 1.100 64.250 63.200 -0.084 0.000 1.138 265 S HN 0.461 nan 8.310 nan 0.000 0.478 266 W N 0.777 122.214 121.300 0.228 0.000 2.478 266 W HA 0.568 5.220 4.660 -0.014 0.000 0.318 266 W C 1.293 177.907 176.519 0.159 0.000 1.062 266 W CA -0.899 56.578 57.345 0.220 0.000 1.210 266 W CB 1.817 31.413 29.460 0.227 0.000 1.325 266 W HN 0.613 nan 8.180 nan 0.000 0.496 267 V N 3.079 123.281 119.914 0.480 0.000 2.759 267 V HA -0.253 3.857 4.120 -0.017 0.000 0.256 267 V C 1.653 177.752 176.094 0.009 0.000 1.080 267 V CA 2.552 65.034 62.300 0.303 0.000 1.101 267 V CB -0.395 31.692 31.823 0.440 0.000 0.698 267 V HN 0.716 nan 8.190 nan 0.000 0.477 268 D N -1.681 118.712 120.400 -0.011 0.000 2.363 268 D HA -0.047 4.583 4.640 -0.017 0.000 0.226 268 D C 0.739 176.995 176.300 -0.072 0.000 1.020 268 D CA 0.831 54.664 54.000 -0.278 0.000 0.892 268 D CB -0.219 40.516 40.800 -0.109 0.000 0.900 268 D HN 0.543 nan 8.370 nan 0.000 0.531 269 D N -1.409 119.038 120.400 0.079 0.000 2.876 269 D HA -0.141 4.489 4.640 -0.017 0.000 0.196 269 D C -0.563 175.842 176.300 0.175 0.000 1.014 269 D CA 0.977 55.049 54.000 0.120 0.000 1.012 269 D CB -2.212 38.623 40.800 0.058 0.000 1.080 269 D HN 0.275 nan 8.370 nan 0.000 0.438 270 T N 2.710 117.386 114.554 0.204 0.000 2.866 270 T HA 0.220 4.559 4.350 -0.017 0.000 0.293 270 T C -2.237 172.708 174.700 0.409 0.000 1.005 270 T CA -0.354 61.881 62.100 0.226 0.000 1.162 270 T CB 0.835 69.750 68.868 0.077 0.000 0.968 270 T HN -0.035 nan 8.240 nan 0.000 0.530 271 P HA 0.090 nan 4.420 nan 0.000 0.265 271 P C -0.569 177.019 177.300 0.480 0.000 1.193 271 P CA -0.264 63.033 63.100 0.329 0.000 0.765 271 P CB 0.224 32.052 31.700 0.214 0.000 0.823 272 F N 3.709 123.846 119.950 0.313 0.000 2.420 272 F HA 0.295 4.809 4.527 -0.023 0.000 0.352 272 F C 0.536 176.496 175.800 0.267 0.000 1.108 272 F CA -0.416 57.761 58.000 0.294 0.000 1.162 272 F CB 0.481 39.498 39.000 0.028 0.000 1.118 272 F HN 0.168 nan 8.300 nan 0.000 0.510 273 N N 6.379 124.946 118.700 -0.221 0.000 2.527 273 N HA 0.085 4.815 4.740 -0.017 0.000 0.236 273 N C 0.687 176.059 175.510 -0.230 0.000 0.999 273 N CA -0.084 52.913 53.050 -0.089 0.000 0.935 273 N CB 1.148 39.633 38.487 -0.003 0.000 1.132 273 N HN 0.886 nan 8.380 nan 0.000 0.511 274 K N 2.687 123.133 120.400 0.077 0.000 2.057 274 K HA -0.047 4.263 4.320 -0.017 0.000 0.206 274 K C 1.249 177.937 176.600 0.145 0.000 1.050 274 K CA 1.067 57.510 56.287 0.261 0.000 0.935 274 K CB 0.182 32.920 32.500 0.398 0.000 0.715 274 K HN 0.293 nan 8.250 nan 0.000 0.439 275 V N 1.572 121.535 119.914 0.082 0.000 2.287 275 V HA -0.247 3.863 4.120 -0.017 0.000 0.248 275 V C 2.224 178.302 176.094 -0.025 0.000 1.053 275 V CA 1.728 64.050 62.300 0.037 0.000 1.027 275 V CB -0.404 31.437 31.823 0.029 0.000 0.646 275 V HN 0.440 nan 8.190 nan 0.000 0.447 276 Q N -0.685 119.086 119.800 -0.049 0.000 2.482 276 Q HA 0.059 4.389 4.340 -0.017 0.000 0.209 276 Q C 2.150 177.999 176.000 -0.251 0.000 0.961 276 Q CA 0.644 56.374 55.803 -0.121 0.000 0.945 276 Q CB 0.238 28.952 28.738 -0.040 0.000 1.012 276 Q HN 0.592 nan 8.270 nan 0.000 0.515 277 S N 0.067 115.681 115.700 -0.143 0.000 2.517 277 S HA -0.023 4.437 4.470 -0.017 0.000 0.214 277 S C 2.009 176.525 174.600 -0.140 0.000 0.991 277 S CA 0.431 58.557 58.200 -0.122 0.000 0.906 277 S CB 0.253 63.544 63.200 0.153 0.000 0.789 277 S HN 0.357 nan 8.310 nan 0.000 0.513 278 V N 2.683 122.583 119.914 -0.023 0.000 2.392 278 V HA -0.217 3.893 4.120 -0.017 0.000 0.249 278 V C 2.204 178.253 176.094 -0.075 0.000 1.059 278 V CA 1.846 64.207 62.300 0.103 0.000 1.051 278 V CB -1.074 30.777 31.823 0.047 0.000 0.658 278 V HN 0.583 nan 8.190 nan 0.000 0.455 279 R N -0.656 119.628 120.500 -0.360 0.000 2.285 279 R HA 0.009 4.339 4.340 -0.017 0.000 0.213 279 R C 1.645 177.680 176.300 -0.441 0.000 1.068 279 R CA 1.658 57.504 56.100 -0.423 0.000 1.004 279 R CB -0.567 29.401 30.300 -0.555 0.000 0.873 279 R HN 0.486 nan 8.270 nan 0.000 0.467 280 F N -0.745 118.910 119.950 -0.491 0.000 2.731 280 F HA 0.310 4.826 4.527 -0.018 0.000 0.298 280 F C 0.145 175.298 175.800 -1.078 0.000 1.106 280 F CA -1.448 55.951 58.000 -1.001 0.000 1.329 280 F CB -0.178 37.726 39.000 -1.827 0.000 1.100 280 F HN -0.071 nan 8.300 nan 0.000 0.592 281 W N 0.933 122.007 121.300 -0.377 0.000 2.376 281 W HA 0.482 5.147 4.660 0.009 0.000 0.322 281 W C 0.262 176.721 176.519 -0.100 0.000 1.160 281 W CA -0.849 56.412 57.345 -0.140 0.000 1.218 281 W CB 0.399 29.841 29.460 -0.031 0.000 1.205 281 W HN -0.302 nan 8.180 nan 0.000 0.559 282 I N 6.132 126.837 120.570 0.225 0.000 2.845 282 I HA -0.091 4.068 4.170 -0.017 0.000 0.296 282 I C -1.337 174.849 176.117 0.114 0.000 1.216 282 I CA -1.295 60.077 61.300 0.121 0.000 1.438 282 I CB 0.137 38.210 38.000 0.122 0.000 1.342 282 I HN 0.002 nan 8.210 nan 0.000 0.577 283 P HA -0.043 nan 4.420 nan 0.000 0.262 283 P C 0.716 178.028 177.300 0.020 0.000 1.182 283 P CA 0.709 63.826 63.100 0.027 0.000 0.761 283 P CB 0.677 32.381 31.700 0.007 0.000 0.795 284 G N 1.618 110.416 108.800 -0.003 0.000 2.217 284 G HA2 -0.171 3.778 3.960 -0.017 0.000 0.246 284 G HA3 -0.171 3.778 3.960 -0.017 0.000 0.246 284 G C 0.004 174.880 174.900 -0.039 0.000 0.990 284 G CA -0.173 44.917 45.100 -0.018 0.000 0.627 284 G HN 0.571 nan 8.290 nan 0.000 0.522 285 E N 1.333 121.514 120.200 -0.030 0.000 2.222 285 E HA 0.517 4.857 4.350 -0.017 0.000 0.272 285 E C -2.506 173.806 176.600 -0.481 0.000 0.982 285 E CA -2.056 54.283 56.400 -0.101 0.000 0.842 285 E CB 1.670 31.474 29.700 0.173 0.000 1.144 285 E HN 0.228 nan 8.360 nan 0.000 0.397 286 P HA 0.101 nan 4.420 nan 0.000 0.281 286 P C 0.143 177.326 177.300 -0.196 0.000 1.252 286 P CA -0.204 62.558 63.100 -0.564 0.000 0.778 286 P CB 0.616 31.855 31.700 -0.768 0.000 0.895 287 N N 2.216 120.883 118.700 -0.055 0.000 2.282 287 N HA -0.079 4.650 4.740 -0.017 0.000 0.185 287 N C 0.294 175.819 175.510 0.024 0.000 1.099 287 N CA -0.042 53.000 53.050 -0.014 0.000 0.878 287 N CB -0.953 37.535 38.487 0.001 0.000 0.993 287 N HN 0.264 nan 8.380 nan 0.000 0.481 288 N N 0.411 119.150 118.700 0.065 0.000 2.667 288 N HA -0.203 4.527 4.740 -0.017 0.000 0.263 288 N C -0.798 174.735 175.510 0.038 0.000 1.038 288 N CA 0.717 53.811 53.050 0.073 0.000 0.749 288 N CB -1.410 37.125 38.487 0.079 0.000 0.892 288 N HN 0.609 nan 8.380 nan 0.000 0.546 289 A N 0.775 123.618 122.820 0.038 0.000 2.488 289 A HA 0.544 4.854 4.320 -0.017 0.000 0.249 289 A C 1.750 179.341 177.584 0.012 0.000 1.083 289 A CA 0.565 52.619 52.037 0.027 0.000 0.768 289 A CB -0.128 18.895 19.000 0.038 0.000 1.017 289 A HN 1.656 nan 8.150 nan 0.000 0.496 290 G N 2.154 110.960 108.800 0.010 0.000 2.166 290 G HA2 -0.325 3.625 3.960 -0.017 0.000 0.260 290 G HA3 -0.325 3.625 3.960 -0.017 0.000 0.260 290 G C 0.473 175.369 174.900 -0.005 0.000 0.986 290 G CA 0.592 45.694 45.100 0.003 0.000 0.683 290 G HN 1.454 nan 8.290 nan 0.000 0.527 291 N N -1.255 117.446 118.700 0.001 0.000 2.725 291 N HA -0.222 4.508 4.740 -0.017 0.000 0.249 291 N C 0.491 175.992 175.510 -0.015 0.000 1.103 291 N CA 1.417 54.479 53.050 0.019 0.000 0.707 291 N CB -0.692 37.813 38.487 0.030 0.000 1.043 291 N HN 0.721 nan 8.380 nan 0.000 0.553 292 N N 0.400 119.005 118.700 -0.159 0.000 2.232 292 N HA 0.088 4.818 4.740 -0.017 0.000 0.240 292 N C -1.231 173.900 175.510 -0.632 0.000 1.307 292 N CA 0.009 52.814 53.050 -0.408 0.000 0.859 292 N CB 0.651 39.045 38.487 -0.155 0.000 1.260 292 N HN 0.205 nan 8.380 nan 0.000 0.501 293 E N 0.560 120.487 120.200 -0.454 0.000 2.079 293 E HA 0.161 4.501 4.350 -0.017 0.000 0.252 293 E C -0.411 176.176 176.600 -0.023 0.000 0.992 293 E CA -0.269 56.056 56.400 -0.126 0.000 0.829 293 E CB 0.336 30.093 29.700 0.094 0.000 1.158 293 E HN 0.352 nan 8.360 nan 0.000 0.435 294 H N -0.052 119.033 119.070 0.025 0.000 2.592 294 H HA 0.228 4.772 4.556 -0.019 0.000 0.279 294 H C 0.015 175.175 175.328 -0.280 0.000 1.089 294 H CA -0.409 55.505 56.048 -0.222 0.000 1.150 294 H CB 0.205 29.789 29.762 -0.296 0.000 1.575 294 H HN 0.284 nan 8.280 nan 0.000 0.547 295 c N -0.014 118.634 118.600 0.080 0.000 2.848 295 c HA 0.855 5.414 4.570 -0.017 0.000 0.317 295 c C 0.949 175.316 174.090 0.463 0.000 1.260 295 c CA -0.701 55.582 56.329 -0.076 0.000 1.656 295 c CB 1.927 43.991 42.510 -0.744 0.000 2.174 295 c HN 0.596 nan 8.230 nan 0.000 0.479 296 G N 1.342 110.390 108.800 0.413 0.000 2.571 296 G HA2 0.698 4.648 3.960 -0.017 0.000 0.304 296 G HA3 0.698 4.648 3.960 -0.017 0.000 0.304 296 G C -1.458 173.714 174.900 0.452 0.000 1.314 296 G CA -0.427 44.874 45.100 0.335 0.000 0.975 296 G HN 0.905 nan 8.290 nan 0.000 0.485 297 N N -0.544 118.286 118.700 0.216 0.000 2.380 297 N HA 0.562 5.292 4.740 -0.017 0.000 0.290 297 N C -1.061 174.474 175.510 0.041 0.000 1.236 297 N CA -1.013 52.098 53.050 0.101 0.000 0.780 297 N CB 1.652 39.956 38.487 -0.305 0.000 1.438 297 N HN 0.360 nan 8.380 nan 0.000 0.491 298 I N 0.801 121.430 120.570 0.098 0.000 2.337 298 I HA 0.166 4.326 4.170 -0.017 0.000 0.291 298 I C 1.282 177.451 176.117 0.085 0.000 1.046 298 I CA -0.194 61.216 61.300 0.183 0.000 1.324 298 I CB 1.018 39.153 38.000 0.225 0.000 1.409 298 I HN 0.766 nan 8.210 nan 0.000 0.494 299 K N 5.757 126.195 120.400 0.063 0.000 2.286 299 K HA 0.340 4.650 4.320 -0.017 0.000 0.203 299 K C 0.558 177.165 176.600 0.012 0.000 1.078 299 K CA 0.155 56.435 56.287 -0.012 0.000 0.957 299 K CB 0.507 32.988 32.500 -0.031 0.000 1.018 299 K HN 0.617 nan 8.250 nan 0.000 0.484 300 A N 2.311 125.138 122.820 0.012 0.000 2.325 300 A HA 0.479 4.788 4.320 -0.017 0.000 0.333 300 A C -2.540 174.992 177.584 -0.087 0.000 1.155 300 A CA -1.736 50.279 52.037 -0.035 0.000 0.814 300 A CB 0.831 19.798 19.000 -0.056 0.000 1.206 300 A HN 0.201 nan 8.150 nan 0.000 0.482 301 P HA 0.223 nan 4.420 nan 0.000 0.225 301 P C -0.601 176.327 177.300 -0.620 0.000 1.830 301 P CA 0.330 63.337 63.100 -0.154 0.000 1.051 301 P CB 0.273 31.997 31.700 0.040 0.000 1.929 302 S N 1.363 116.423 115.700 -1.066 0.000 2.570 302 S HA 0.310 4.770 4.470 -0.017 0.000 0.270 302 S C 0.920 174.947 174.600 -0.955 0.000 1.149 302 S CA -0.695 56.916 58.200 -0.983 0.000 0.837 302 S CB 0.944 63.910 63.200 -0.390 0.000 1.124 302 S HN 0.102 nan 8.310 nan 0.000 0.465 303 L N 1.584 122.521 121.223 -0.477 0.000 2.187 303 L HA -0.040 4.290 4.340 -0.017 0.000 0.213 303 L C 0.859 177.680 176.870 -0.081 0.000 1.100 303 L CA 1.218 56.018 54.840 -0.067 0.000 0.765 303 L CB -0.201 41.921 42.059 0.104 0.000 0.904 303 L HN 0.677 nan 8.230 nan 0.000 0.437 304 Q N -0.566 119.146 119.800 -0.148 0.000 2.553 304 Q HA 0.241 4.571 4.340 -0.017 0.000 0.221 304 Q C 0.595 176.514 176.000 -0.136 0.000 1.219 304 Q CA -0.025 55.704 55.803 -0.124 0.000 0.955 304 Q CB 1.002 29.694 28.738 -0.076 0.000 1.399 304 Q HN 0.270 nan 8.270 nan 0.000 0.551 305 A N 2.109 124.831 122.820 -0.163 0.000 2.127 305 A HA 0.128 4.438 4.320 -0.017 0.000 0.204 305 A C -0.258 177.411 177.584 0.142 0.000 1.243 305 A CA -0.194 51.818 52.037 -0.041 0.000 0.887 305 A CB 0.513 19.526 19.000 0.022 0.000 0.933 305 A HN 0.509 nan 8.150 nan 0.000 0.479 306 W N 0.572 121.847 121.300 -0.041 0.000 2.313 306 W HA 0.608 5.256 4.660 -0.020 0.000 0.328 306 W C -0.007 176.578 176.519 0.111 0.000 1.197 306 W CA -1.185 56.099 57.345 -0.102 0.000 1.235 306 W CB 0.013 29.146 29.460 -0.545 0.000 1.158 306 W HN 0.278 nan 8.180 nan 0.000 0.578 307 N N 1.701 120.600 118.700 0.331 0.000 2.238 307 N HA 0.180 4.910 4.740 -0.017 0.000 0.302 307 N C -1.362 174.358 175.510 0.350 0.000 1.072 307 N CA -0.528 52.720 53.050 0.330 0.000 0.792 307 N CB 1.292 39.860 38.487 0.135 0.000 1.425 307 N HN 0.318 nan 8.380 nan 0.000 0.478 308 D N 1.471 122.104 120.400 0.389 0.000 2.304 308 D HA 0.562 5.191 4.640 -0.017 0.000 0.250 308 D C -0.800 175.679 176.300 0.299 0.000 1.107 308 D CA -0.510 53.719 54.000 0.382 0.000 0.885 308 D CB 1.340 42.418 40.800 0.463 0.000 1.192 308 D HN 0.552 nan 8.370 nan 0.000 0.436 309 A N 2.458 125.499 122.820 0.368 0.000 2.566 309 A HA 0.666 4.976 4.320 -0.017 0.000 0.292 309 A C -2.947 174.887 177.584 0.416 0.000 1.112 309 A CA -1.736 50.501 52.037 0.333 0.000 0.707 309 A CB 1.367 20.505 19.000 0.230 0.000 1.302 309 A HN 0.412 nan 8.150 nan 0.000 0.409 310 P HA 0.194 nan 4.420 nan 0.000 0.267 310 P C 0.530 178.086 177.300 0.427 0.000 1.205 310 P CA -0.170 63.072 63.100 0.237 0.000 0.765 310 P CB 0.378 32.172 31.700 0.157 0.000 0.828 311 c N 1.635 120.355 118.600 0.200 0.000 2.419 311 c HA -0.093 4.467 4.570 -0.017 0.000 0.281 311 c C 1.753 175.989 174.090 0.242 0.000 1.336 311 c CA 0.963 57.345 56.329 0.089 0.000 1.770 311 c CB -1.208 41.250 42.510 -0.087 0.000 1.929 311 c HN 0.609 nan 8.230 nan 0.000 0.509 312 D N 0.514 121.053 120.400 0.232 0.000 2.340 312 D HA 0.030 4.660 4.640 -0.017 0.000 0.220 312 D C 0.735 177.182 176.300 0.246 0.000 1.039 312 D CA 0.531 54.656 54.000 0.209 0.000 0.866 312 D CB -0.056 40.819 40.800 0.124 0.000 0.913 312 D HN 0.578 nan 8.370 nan 0.000 0.523 313 K N 1.062 121.681 120.400 0.364 0.000 2.237 313 K HA 0.166 4.476 4.320 -0.017 0.000 0.270 313 K C 0.520 177.251 176.600 0.217 0.000 1.015 313 K CA -0.062 56.350 56.287 0.207 0.000 0.949 313 K CB 0.968 33.586 32.500 0.196 0.000 0.976 313 K HN 0.004 nan 8.250 nan 0.000 0.472 314 T N -0.132 114.324 114.554 -0.163 0.000 2.799 314 T HA 0.588 4.928 4.350 -0.017 0.000 0.286 314 T C -0.387 173.898 174.700 -0.692 0.000 0.973 314 T CA -0.580 61.446 62.100 -0.125 0.000 1.035 314 T CB 0.124 68.960 68.868 -0.054 0.000 0.932 314 T HN 0.293 nan 8.240 nan 0.000 0.469 315 F N 0.342 120.293 119.950 0.001 0.000 2.662 315 F HA 0.524 5.042 4.527 -0.015 0.000 0.312 315 F C 0.045 175.834 175.800 -0.018 0.000 1.113 315 F CA -1.559 56.299 58.000 -0.236 0.000 0.951 315 F CB 1.395 39.963 39.000 -0.721 0.000 1.344 315 F HN 0.496 nan 8.300 nan 0.000 0.462 316 L N 1.396 122.643 121.223 0.039 0.000 2.461 316 L HA 0.286 4.616 4.340 -0.017 0.000 0.259 316 L C -0.607 176.417 176.870 0.256 0.000 1.248 316 L CA 0.084 54.888 54.840 -0.060 0.000 0.823 316 L CB 0.091 41.821 42.059 -0.548 0.000 1.111 316 L HN 0.616 nan 8.230 nan 0.000 0.516 317 F N -1.315 118.821 119.950 0.310 0.000 2.668 317 F HA 0.721 5.237 4.527 -0.019 0.000 0.309 317 F C -1.159 174.781 175.800 0.232 0.000 1.117 317 F CA -1.261 56.955 58.000 0.361 0.000 0.951 317 F CB 1.058 40.237 39.000 0.299 0.000 1.323 317 F HN 0.057 nan 8.300 nan 0.000 0.451 318 I N 2.490 123.222 120.570 0.270 0.000 2.410 318 I HA 0.431 4.591 4.170 -0.017 0.000 0.286 318 I C -0.907 175.297 176.117 0.144 0.000 1.009 318 I CA -0.563 60.670 61.300 -0.112 0.000 1.111 318 I CB 1.519 39.248 38.000 -0.452 0.000 1.262 318 I HN 0.722 nan 8.210 nan 0.000 0.443 319 c N 4.983 123.704 118.600 0.202 0.000 2.398 319 c HA 0.510 5.070 4.570 -0.017 0.000 0.364 319 c C 0.275 174.534 174.090 0.282 0.000 1.219 319 c CA -0.668 55.833 56.329 0.286 0.000 2.312 319 c CB 1.020 43.763 42.510 0.388 0.000 2.428 319 c HN 0.687 nan 8.230 nan 0.000 0.564 320 K N 1.876 122.414 120.400 0.230 0.000 2.397 320 K HA 0.585 4.894 4.320 -0.017 0.000 0.253 320 K C -0.952 175.704 176.600 0.094 0.000 0.932 320 K CA -0.423 55.873 56.287 0.016 0.000 0.795 320 K CB 1.092 33.517 32.500 -0.125 0.000 1.159 320 K HN 0.832 nan 8.250 nan 0.000 0.424 321 R N 4.910 125.445 120.500 0.059 0.000 2.513 321 R HA 0.421 4.751 4.340 -0.017 0.000 0.301 321 R C -2.706 173.599 176.300 0.008 0.000 0.968 321 R CA -1.928 54.164 56.100 -0.014 0.000 0.872 321 R CB 1.739 31.886 30.300 -0.255 0.000 1.177 321 R HN 0.392 nan 8.270 nan 0.000 0.444 322 P HA -0.075 nan 4.420 nan 0.000 0.268 322 P C -1.431 175.938 177.300 0.115 0.000 1.204 322 P CA 0.070 63.189 63.100 0.032 0.000 0.768 322 P CB 0.221 31.928 31.700 0.012 0.000 0.842 323 Y N 4.086 124.422 120.300 0.059 0.000 2.377 323 Y HA 0.286 4.825 4.550 -0.017 0.000 0.330 323 Y C -0.483 175.468 175.900 0.086 0.000 1.108 323 Y CA -0.023 58.170 58.100 0.154 0.000 1.308 323 Y CB 0.497 39.026 38.460 0.116 0.000 1.216 323 Y HN 0.061 nan 8.280 nan 0.000 0.518 324 V N 9.364 128.959 119.914 -0.533 0.000 2.328 324 V HA 0.303 4.413 4.120 -0.017 0.000 0.278 324 V C -1.718 173.979 176.094 -0.661 0.000 1.021 324 V CA -1.695 60.352 62.300 -0.422 0.000 0.838 324 V CB 0.609 32.274 31.823 -0.264 0.000 0.999 324 V HN 0.797 nan 8.190 nan 0.000 0.447 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 325 P CB 0.000 31.733 31.700 0.054 0.000 0.726