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 1sl6_1_F DATA FIRST_RESID 219 DATA SEQUENCE PEKSKLQEIY QELTQLKAAX XXXXXXXXXX QIYQELTDLK TAFERLcRHc DATA SEQUENCE PKDWTFFQGN cYFMSNSQRN WHDSVTAcQE VRAQLVVIKT AEEQNFLQLQ DATA SEQUENCE TSRSNRFSWM GLSDLNQEGT WQWVDGSPLS PSFQRYWNSG EPNNSGNEDC DATA SEQUENCE AEFSGSGWND NRCDVDNYWI cKKPAAcFR 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 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P C 0.000 177.288 177.300 -0.020 0.000 1.155 219 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 219 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 220 E N 0.434 120.624 120.200 -0.017 0.000 2.072 220 E HA -0.095 4.255 4.350 0.000 0.000 0.191 220 E C 1.037 177.623 176.600 -0.023 0.000 0.985 220 E CA 1.097 57.485 56.400 -0.020 0.000 0.801 220 E CB 0.118 29.811 29.700 -0.011 0.000 0.750 220 E HN 0.414 nan 8.360 nan 0.000 0.452 221 K N 0.526 120.916 120.400 -0.015 0.000 2.515 221 K HA 0.001 4.321 4.320 0.000 0.000 0.196 221 K C 1.559 178.143 176.600 -0.026 0.000 1.038 221 K CA 0.437 56.715 56.287 -0.016 0.000 0.967 221 K CB 0.023 32.519 32.500 -0.007 0.000 0.780 221 K HN -0.111 nan 8.250 nan 0.000 0.483 222 S N 0.028 115.710 115.700 -0.030 0.000 2.568 222 S HA 0.147 4.617 4.470 0.000 0.000 0.232 222 S C 0.336 174.907 174.600 -0.048 0.000 0.975 222 S CA -0.259 57.920 58.200 -0.035 0.000 0.949 222 S CB 0.308 63.493 63.200 -0.026 0.000 0.829 222 S HN 0.134 nan 8.310 nan 0.000 0.479 223 K N -0.051 120.312 120.400 -0.061 0.000 3.430 223 K HA 0.353 4.673 4.320 0.000 0.000 0.275 223 K C 1.035 177.546 176.600 -0.148 0.000 0.982 223 K CA -0.486 55.754 56.287 -0.078 0.000 1.580 223 K CB -0.624 31.841 32.500 -0.058 0.000 3.291 223 K HN 0.060 nan 8.250 nan 0.000 0.986 224 L N 2.502 123.618 121.223 -0.178 0.000 2.081 224 L HA -0.226 4.115 4.340 0.000 0.000 0.212 224 L C 2.472 179.077 176.870 -0.441 0.000 1.080 224 L CA 1.856 56.487 54.840 -0.347 0.000 0.754 224 L CB -0.604 41.299 42.059 -0.260 0.000 0.893 224 L HN 0.503 nan 8.230 nan 0.000 0.433 225 Q N -1.031 118.652 119.800 -0.194 0.000 2.124 225 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 225 Q C 2.102 178.044 176.000 -0.097 0.000 0.977 225 Q CA 1.804 57.559 55.803 -0.078 0.000 0.850 225 Q CB -0.087 28.645 28.738 -0.010 0.000 0.901 225 Q HN 0.537 nan 8.270 nan 0.000 0.429 226 E N 0.577 120.702 120.200 -0.124 0.000 2.110 226 E HA -0.153 4.197 4.350 0.000 0.000 0.193 226 E C 1.680 178.190 176.600 -0.150 0.000 0.988 226 E CA 1.260 57.598 56.400 -0.102 0.000 0.804 226 E CB -0.235 29.413 29.700 -0.087 0.000 0.745 226 E HN 0.525 nan 8.360 nan 0.000 0.458 227 I N -0.549 119.849 120.570 -0.287 0.000 2.202 227 I HA -0.291 3.879 4.170 0.000 0.000 0.242 227 I C 1.879 177.826 176.117 -0.283 0.000 1.091 227 I CA 1.266 62.324 61.300 -0.403 0.000 1.368 227 I CB -0.401 37.148 38.000 -0.752 0.000 1.058 227 I HN 0.198 nan 8.210 nan 0.000 0.410 228 Y N 0.267 120.439 120.300 -0.213 0.000 2.242 228 Y HA -0.306 4.245 4.550 0.000 0.000 0.291 228 Y C 2.812 178.652 175.900 -0.099 0.000 1.137 228 Y CA 0.657 58.666 58.100 -0.152 0.000 1.181 228 Y CB -0.177 38.217 38.460 -0.110 0.000 0.989 228 Y HN 0.196 nan 8.280 nan 0.000 0.527 229 Q N 0.852 120.689 119.800 0.062 0.000 2.084 229 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 229 Q C 1.752 177.755 176.000 0.004 0.000 0.978 229 Q CA 1.621 57.440 55.803 0.026 0.000 0.844 229 Q CB -0.086 28.655 28.738 0.005 0.000 0.898 229 Q HN 0.252 nan 8.270 nan 0.000 0.426 230 E N -0.219 119.969 120.200 -0.019 0.000 2.208 230 E HA -0.069 4.282 4.350 0.000 0.000 0.193 230 E C 1.959 178.552 176.600 -0.012 0.000 0.988 230 E CA 0.518 56.906 56.400 -0.021 0.000 0.828 230 E CB -0.061 29.618 29.700 -0.036 0.000 0.763 230 E HN 0.433 nan 8.360 nan 0.000 0.478 231 L N 0.501 121.722 121.223 -0.003 0.000 2.056 231 L HA -0.138 4.202 4.340 0.000 0.000 0.207 231 L C 2.400 179.262 176.870 -0.014 0.000 1.078 231 L CA 1.255 56.098 54.840 0.005 0.000 0.749 231 L CB -0.529 41.554 42.059 0.040 0.000 0.901 231 L HN 0.095 nan 8.230 nan 0.000 0.433 232 T N -0.699 113.853 114.554 -0.002 0.000 2.684 232 T HA -0.250 4.100 4.350 0.000 0.000 0.267 232 T C 1.832 176.524 174.700 -0.013 0.000 1.036 232 T CA 1.440 63.535 62.100 -0.008 0.000 1.148 232 T CB -0.200 68.671 68.868 0.005 0.000 0.863 232 T HN 0.424 nan 8.240 nan 0.000 0.436 233 Q N 0.216 120.011 119.800 -0.008 0.000 2.172 233 Q HA 0.141 4.481 4.340 0.000 0.000 0.200 233 Q C 2.368 178.359 176.000 -0.015 0.000 0.964 233 Q CA 0.697 56.495 55.803 -0.007 0.000 0.855 233 Q CB -0.249 28.487 28.738 -0.004 0.000 0.918 233 Q HN 0.442 nan 8.270 nan 0.000 0.444 234 L N 0.932 122.141 121.223 -0.023 0.000 2.109 234 L HA -0.122 4.218 4.340 0.000 0.000 0.207 234 L C 2.476 179.309 176.870 -0.062 0.000 1.086 234 L CA 1.027 55.849 54.840 -0.031 0.000 0.760 234 L CB -0.081 41.963 42.059 -0.025 0.000 0.910 234 L HN 0.099 nan 8.230 nan 0.000 0.437 235 K N 0.471 120.818 120.400 -0.088 0.000 2.063 235 K HA -0.125 4.195 4.320 0.000 0.000 0.208 235 K C 0.958 177.507 176.600 -0.086 0.000 1.048 235 K CA 1.233 57.423 56.287 -0.163 0.000 0.928 235 K CB -0.094 32.313 32.500 -0.155 0.000 0.713 235 K HN 0.362 nan 8.250 nan 0.000 0.442 236 A N 0.902 123.704 122.820 -0.030 0.000 3.126 236 A HA 0.537 4.857 4.320 0.000 0.000 0.268 236 A C -0.452 177.136 177.584 0.008 0.000 1.605 236 A CA 0.229 52.270 52.037 0.007 0.000 1.305 236 A CB -0.341 18.668 19.000 0.013 0.000 1.160 236 A HN 0.392 nan 8.150 nan 0.000 0.609 250 I N 1.359 122.030 120.570 0.169 0.000 2.286 250 I HA -0.214 3.956 4.170 0.000 0.000 0.248 250 I C 1.646 177.849 176.117 0.145 0.000 1.115 250 I CA 1.391 62.768 61.300 0.128 0.000 1.392 250 I CB -0.341 37.711 38.000 0.088 0.000 1.065 250 I HN 0.307 nan 8.210 nan 0.000 0.418 251 Y N 0.984 121.294 120.300 0.016 0.000 2.173 251 Y HA -0.369 4.181 4.550 0.000 0.000 0.282 251 Y C 2.760 178.670 175.900 0.017 0.000 1.192 251 Y CA 1.739 59.849 58.100 0.017 0.000 1.176 251 Y CB -0.718 37.750 38.460 0.013 0.000 0.969 251 Y HN 0.282 nan 8.280 nan 0.000 0.519 252 Q N 0.487 120.390 119.800 0.172 0.000 2.050 252 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 252 Q C 1.687 177.725 176.000 0.063 0.000 0.980 252 Q CA 1.562 57.423 55.803 0.097 0.000 0.840 252 Q CB -0.061 28.719 28.738 0.070 0.000 0.898 252 Q HN 0.465 nan 8.270 nan 0.000 0.424 253 E N 0.405 120.637 120.200 0.053 0.000 2.418 253 E HA -0.099 4.252 4.350 0.000 0.000 0.197 253 E C 1.687 178.302 176.600 0.025 0.000 1.026 253 E CA 0.216 56.635 56.400 0.032 0.000 0.862 253 E CB 0.037 29.753 29.700 0.026 0.000 0.799 253 E HN 0.200 nan 8.360 nan 0.000 0.518 254 L N 0.080 121.314 121.223 0.018 0.000 2.567 254 L HA 0.065 4.405 4.340 0.000 0.000 0.225 254 L C 1.608 178.494 176.870 0.026 0.000 1.119 254 L CA 1.060 55.898 54.840 -0.005 0.000 0.871 254 L CB 0.221 42.217 42.059 -0.106 0.000 1.036 254 L HN -0.093 nan 8.230 nan 0.000 0.459 255 T N -2.012 112.567 114.554 0.042 0.000 3.034 255 T HA 0.022 4.372 4.350 0.000 0.000 0.248 255 T C 1.163 175.891 174.700 0.046 0.000 1.040 255 T CA 0.595 62.725 62.100 0.051 0.000 1.107 255 T CB 0.110 69.012 68.868 0.056 0.000 0.932 255 T HN 0.147 nan 8.240 nan 0.000 0.474 256 D N 1.300 121.720 120.400 0.033 0.000 2.218 256 D HA -0.005 4.635 4.640 0.000 0.000 0.204 256 D C 1.778 178.080 176.300 0.003 0.000 0.976 256 D CA 0.392 54.400 54.000 0.014 0.000 0.853 256 D CB -0.119 40.684 40.800 0.005 0.000 0.939 256 D HN 0.144 nan 8.370 nan 0.000 0.481 257 L N 0.690 121.931 121.223 0.030 0.000 2.084 257 L HA 0.020 4.360 4.340 0.000 0.000 0.202 257 L C 1.955 178.926 176.870 0.168 0.000 1.074 257 L CA 1.626 56.488 54.840 0.036 0.000 0.757 257 L CB -0.439 41.686 42.059 0.110 0.000 0.918 257 L HN -0.193 nan 8.230 nan 0.000 0.444 258 K N -1.312 119.226 120.400 0.230 0.000 2.103 258 K HA -0.172 4.148 4.320 0.000 0.000 0.207 258 K C 1.727 178.465 176.600 0.231 0.000 1.048 258 K CA 1.976 58.443 56.287 0.300 0.000 0.930 258 K CB -0.125 32.463 32.500 0.147 0.000 0.716 258 K HN 0.396 nan 8.250 nan 0.000 0.444 259 T N 0.457 115.079 114.554 0.114 0.000 2.904 259 T HA -0.036 4.314 4.350 0.000 0.000 0.267 259 T C 1.819 176.548 174.700 0.048 0.000 1.059 259 T CA 1.021 63.163 62.100 0.069 0.000 1.137 259 T CB -0.153 68.734 68.868 0.030 0.000 0.879 259 T HN 0.383 nan 8.240 nan 0.000 0.467 260 A N 0.846 123.663 122.820 -0.004 0.000 1.898 260 A HA 0.044 4.364 4.320 0.000 0.000 0.216 260 A C 1.959 179.481 177.584 -0.104 0.000 1.181 260 A CA 1.127 53.101 52.037 -0.105 0.000 0.620 260 A CB -0.974 17.891 19.000 -0.226 0.000 0.819 260 A HN 0.490 nan 8.150 nan 0.000 0.442 261 F N 0.258 120.226 119.950 0.031 0.000 2.134 261 F HA -0.148 4.379 4.527 0.000 0.000 0.299 261 F C 2.493 178.318 175.800 0.042 0.000 1.097 261 F CA 1.685 59.702 58.000 0.029 0.000 1.264 261 F CB -0.197 38.852 39.000 0.082 0.000 1.001 261 F HN 0.286 nan 8.300 nan 0.000 0.479 262 E N -0.135 120.229 120.200 0.273 0.000 2.204 262 E HA -0.186 4.164 4.350 0.000 0.000 0.195 262 E C 2.174 178.820 176.600 0.078 0.000 0.990 262 E CA 0.747 57.259 56.400 0.187 0.000 0.821 262 E CB -0.148 29.640 29.700 0.148 0.000 0.750 262 E HN 0.455 nan 8.360 nan 0.000 0.477 263 R N 0.137 120.655 120.500 0.029 0.000 2.090 263 R HA -0.073 4.268 4.340 0.000 0.000 0.228 263 R C 2.367 178.625 176.300 -0.070 0.000 1.110 263 R CA 0.685 56.764 56.100 -0.035 0.000 0.973 263 R CB -0.181 30.093 30.300 -0.042 0.000 0.869 263 R HN 0.110 nan 8.270 nan 0.000 0.440 264 L N 0.385 121.577 121.223 -0.050 0.000 2.084 264 L HA 0.025 4.365 4.340 0.000 0.000 0.202 264 L C 0.659 177.493 176.870 -0.061 0.000 1.074 264 L CA 1.370 56.165 54.840 -0.074 0.000 0.757 264 L CB 0.012 42.003 42.059 -0.112 0.000 0.918 264 L HN 0.070 nan 8.230 nan 0.000 0.444 265 c N 3.285 121.873 118.600 -0.020 0.000 2.896 265 c HA 0.298 4.868 4.570 0.000 0.000 0.499 265 c C 1.302 175.414 174.090 0.035 0.000 1.022 265 c CA -0.249 56.083 56.329 0.005 0.000 1.127 265 c CB -2.464 40.064 42.510 0.029 0.000 1.452 265 c HN 0.542 nan 8.230 nan 0.000 0.580 266 R N -0.709 119.731 120.500 -0.101 0.000 2.637 266 R HA 0.221 4.561 4.340 0.000 0.000 0.446 266 R C -0.923 175.112 176.300 -0.441 0.000 1.024 266 R CA -0.424 55.438 56.100 -0.397 0.000 1.080 266 R CB -0.408 29.325 30.300 -0.945 0.000 1.421 266 R HN 0.555 nan 8.270 nan 0.000 0.593 267 H N 0.095 119.083 119.070 -0.136 0.000 2.511 267 H HA 0.450 5.006 4.556 0.000 0.000 0.346 267 H C -0.375 174.961 175.328 0.015 0.000 1.128 267 H CA 0.351 56.353 56.048 -0.076 0.000 1.342 267 H CB 1.384 31.102 29.762 -0.072 0.000 1.470 267 H HN 0.228 nan 8.280 nan 0.000 0.546 268 c N 3.355 122.040 118.600 0.140 0.000 2.898 268 c HA 0.386 4.957 4.570 0.000 0.000 0.304 268 c C -2.062 172.039 174.090 0.018 0.000 1.237 268 c CA -1.393 54.998 56.329 0.104 0.000 1.529 268 c CB 1.748 44.423 42.510 0.274 0.000 2.021 268 c HN 0.725 nan 8.230 nan 0.000 0.474 269 P HA 0.155 nan 4.420 nan 0.000 0.270 269 P C -0.691 176.667 177.300 0.097 0.000 1.223 269 P CA -0.253 62.703 63.100 -0.240 0.000 0.785 269 P CB 0.460 31.672 31.700 -0.813 0.000 0.923 270 K N 1.701 122.194 120.400 0.155 0.000 2.451 270 K HA -0.050 4.271 4.320 0.000 0.000 0.280 270 K C 0.162 177.014 176.600 0.421 0.000 1.020 270 K CA 0.607 57.035 56.287 0.236 0.000 1.008 270 K CB -0.141 32.457 32.500 0.164 0.000 0.917 270 K HN 0.479 nan 8.250 nan 0.000 0.478 271 D N 1.476 122.094 120.400 0.363 0.000 2.704 271 D HA -0.168 4.472 4.640 0.000 0.000 0.186 271 D C -0.910 175.628 176.300 0.396 0.000 0.957 271 D CA 1.067 55.272 54.000 0.343 0.000 1.011 271 D CB -0.942 40.066 40.800 0.348 0.000 1.064 271 D HN 0.423 nan 8.370 nan 0.000 0.453 272 W N 1.345 122.783 121.300 0.231 0.000 2.381 272 W HA 0.493 5.153 4.660 0.000 0.000 0.329 272 W C 0.735 177.400 176.519 0.242 0.000 1.157 272 W CA -0.005 57.500 57.345 0.267 0.000 1.240 272 W CB 0.760 30.378 29.460 0.264 0.000 1.199 272 W HN -0.349 nan 8.180 nan 0.000 0.579 273 T N 3.805 118.643 114.554 0.473 0.000 2.795 273 T HA 0.304 4.655 4.350 0.000 0.000 0.282 273 T C -0.978 174.040 174.700 0.530 0.000 0.980 273 T CA -0.436 61.922 62.100 0.430 0.000 1.012 273 T CB 0.298 69.384 68.868 0.365 0.000 0.936 273 T HN 0.155 nan 8.240 nan 0.000 0.457 274 F N 4.235 124.370 119.950 0.309 0.000 2.396 274 F HA 0.659 5.186 4.527 0.000 0.000 0.343 274 F C -0.932 175.013 175.800 0.241 0.000 1.104 274 F CA -1.254 56.901 58.000 0.258 0.000 1.161 274 F CB 0.475 39.555 39.000 0.132 0.000 1.146 274 F HN 0.518 nan 8.300 nan 0.000 0.522 275 F N 5.534 124.956 119.950 -0.880 0.000 2.722 275 F HA 0.239 4.766 4.527 0.000 0.000 0.336 275 F C -0.400 174.921 175.800 -0.798 0.000 1.216 275 F CA -0.734 56.764 58.000 -0.837 0.000 1.065 275 F CB 1.124 39.408 39.000 -1.193 0.000 1.325 275 F HN 0.655 nan 8.300 nan 0.000 0.524 276 Q N 4.677 123.707 119.800 -1.283 0.000 2.406 276 Q HA -0.206 4.135 4.340 0.000 0.000 0.339 276 Q C 1.154 176.872 176.000 -0.471 0.000 1.337 276 Q CA 1.425 56.741 55.803 -0.811 0.000 0.985 276 Q CB -1.244 26.961 28.738 -0.888 0.000 1.216 276 Q HN 1.511 nan 8.270 nan 0.000 0.415 277 G N -1.007 107.488 108.800 -0.509 0.000 2.179 277 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 277 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 277 G C -0.029 174.816 174.900 -0.092 0.000 0.977 277 G CA 0.212 45.262 45.100 -0.084 0.000 0.641 277 G HN 0.448 nan 8.290 nan 0.000 0.533 278 N N -0.727 117.810 118.700 -0.272 0.000 2.328 278 N HA 0.613 5.353 4.740 0.000 0.000 0.299 278 N C -0.673 174.754 175.510 -0.138 0.000 1.179 278 N CA 0.027 52.976 53.050 -0.167 0.000 0.793 278 N CB 1.887 40.235 38.487 -0.230 0.000 1.366 278 N HN 0.162 nan 8.380 nan 0.000 0.493 279 c N 1.458 120.021 118.600 -0.062 0.000 2.411 279 c HA 0.588 5.158 4.570 0.000 0.000 0.330 279 c C -0.771 173.445 174.090 0.210 0.000 1.224 279 c CA -0.664 55.815 56.329 0.250 0.000 1.770 279 c CB -0.771 41.944 42.510 0.342 0.000 2.297 279 c HN 0.570 nan 8.230 nan 0.000 0.507 280 Y N 1.166 121.757 120.300 0.485 0.000 2.409 280 Y HA 0.586 5.136 4.550 0.000 0.000 0.343 280 Y C -0.332 175.571 175.900 0.005 0.000 0.973 280 Y CA -0.860 57.413 58.100 0.289 0.000 1.064 280 Y CB 1.150 39.745 38.460 0.225 0.000 1.207 280 Y HN 0.653 nan 8.280 nan 0.000 0.452 281 F N 3.985 123.651 119.950 -0.473 0.000 2.458 281 F HA 0.709 5.236 4.527 0.000 0.000 0.336 281 F C -1.168 174.331 175.800 -0.503 0.000 1.114 281 F CA -1.390 56.032 58.000 -0.964 0.000 0.987 281 F CB 1.074 38.977 39.000 -1.829 0.000 1.130 281 F HN 0.441 nan 8.300 nan 0.000 0.458 282 M N 5.828 124.634 119.600 -1.323 0.000 2.043 282 M HA 0.276 4.756 4.480 0.000 0.000 0.322 282 M C -0.170 175.260 176.300 -1.450 0.000 0.962 282 M CA -0.323 54.345 55.300 -1.053 0.000 0.927 282 M CB 1.442 33.656 32.600 -0.644 0.000 1.466 282 M HN 0.644 nan 8.290 nan 0.000 0.412 283 S N 1.674 116.532 115.700 -1.403 0.000 2.576 283 S HA 0.206 4.676 4.470 0.000 0.000 0.272 283 S C 0.514 174.799 174.600 -0.525 0.000 1.352 283 S CA -0.182 57.339 58.200 -1.132 0.000 1.021 283 S CB 0.380 62.453 63.200 -1.879 0.000 0.887 283 S HN 0.785 nan 8.310 nan 0.000 0.542 284 N N -0.449 118.092 118.700 -0.266 0.000 2.235 284 N HA 0.214 4.954 4.740 0.000 0.000 0.231 284 N C -0.495 175.090 175.510 0.125 0.000 1.177 284 N CA -0.232 52.809 53.050 -0.015 0.000 0.874 284 N CB 0.463 38.916 38.487 -0.057 0.000 1.097 284 N HN 0.677 nan 8.380 nan 0.000 0.518 285 S N -1.492 114.203 115.700 -0.007 0.000 2.651 285 S HA 0.541 5.011 4.470 0.000 0.000 0.279 285 S C -1.077 173.440 174.600 -0.138 0.000 1.148 285 S CA -0.970 57.211 58.200 -0.031 0.000 0.837 285 S CB 1.787 65.051 63.200 0.106 0.000 1.138 285 S HN 0.134 nan 8.310 nan 0.000 0.478 286 Q N 0.015 119.753 119.800 -0.103 0.000 2.248 286 Q HA 0.752 5.092 4.340 0.000 0.000 0.263 286 Q C -0.703 175.457 176.000 0.267 0.000 1.007 286 Q CA -0.877 54.927 55.803 0.001 0.000 0.877 286 Q CB 1.780 30.363 28.738 -0.259 0.000 1.315 286 Q HN 0.586 nan 8.270 nan 0.000 0.454 287 R N 0.448 121.143 120.500 0.326 0.000 2.710 287 R HA 0.250 4.590 4.340 0.000 0.000 0.270 287 R C -1.030 175.494 176.300 0.373 0.000 1.021 287 R CA -0.948 55.262 56.100 0.182 0.000 0.889 287 R CB 1.306 31.503 30.300 -0.173 0.000 1.243 287 R HN 0.802 nan 8.270 nan 0.000 0.464 288 N N -0.621 118.236 118.700 0.262 0.000 2.317 288 N HA -0.037 4.704 4.740 0.000 0.000 0.245 288 N C 0.582 176.145 175.510 0.088 0.000 1.294 288 N CA -0.444 52.829 53.050 0.372 0.000 0.924 288 N CB 0.388 39.013 38.487 0.230 0.000 1.186 288 N HN 0.613 nan 8.380 nan 0.000 0.495 289 W N -0.089 120.877 121.300 -0.557 0.000 2.332 289 W HA -0.173 4.487 4.660 0.000 0.000 0.321 289 W C 2.186 178.340 176.519 -0.608 0.000 1.219 289 W CA 1.981 58.642 57.345 -1.141 0.000 1.277 289 W CB -0.537 28.102 29.460 -1.368 0.000 1.161 289 W HN 0.569 nan 8.180 nan 0.000 0.476 290 H N -0.502 118.468 119.070 -0.166 0.000 2.353 290 H HA -0.165 4.392 4.556 0.000 0.000 0.298 290 H C 1.617 176.746 175.328 -0.331 0.000 1.103 290 H CA 1.988 57.899 56.048 -0.228 0.000 1.293 290 H CB -0.687 29.056 29.762 -0.031 0.000 1.372 290 H HN 0.172 nan 8.280 nan 0.000 0.501 291 D N -0.008 120.297 120.400 -0.158 0.000 2.224 291 D HA -0.057 4.583 4.640 0.000 0.000 0.205 291 D C 2.165 178.197 176.300 -0.446 0.000 0.965 291 D CA 0.547 54.406 54.000 -0.235 0.000 0.852 291 D CB -0.089 40.610 40.800 -0.167 0.000 0.947 291 D HN 0.173 nan 8.370 nan 0.000 0.494 292 S N -0.247 115.112 115.700 -0.569 0.000 2.387 292 S HA -0.054 4.416 4.470 0.000 0.000 0.226 292 S C 2.283 176.509 174.600 -0.623 0.000 1.026 292 S CA 0.195 57.925 58.200 -0.783 0.000 0.972 292 S CB 0.040 62.943 63.200 -0.494 0.000 0.814 292 S HN 0.077 nan 8.310 nan 0.000 0.477 293 V N 1.881 121.385 119.914 -0.684 0.000 2.287 293 V HA -0.209 3.911 4.120 0.000 0.000 0.248 293 V C 2.549 178.445 176.094 -0.330 0.000 1.053 293 V CA 2.185 64.142 62.300 -0.572 0.000 1.027 293 V CB -1.278 30.106 31.823 -0.732 0.000 0.646 293 V HN 0.494 nan 8.190 nan 0.000 0.447 294 T N 0.264 114.638 114.554 -0.300 0.000 2.708 294 T HA -0.176 4.175 4.350 0.000 0.000 0.266 294 T C 2.067 176.662 174.700 -0.176 0.000 1.037 294 T CA 1.638 63.623 62.100 -0.192 0.000 1.146 294 T CB -0.504 68.266 68.868 -0.162 0.000 0.865 294 T HN 0.578 nan 8.240 nan 0.000 0.435 295 A N 0.622 123.277 122.820 -0.275 0.000 1.917 295 A HA -0.182 4.138 4.320 0.000 0.000 0.219 295 A C 2.707 180.262 177.584 -0.047 0.000 1.182 295 A CA 1.818 53.722 52.037 -0.221 0.000 0.633 295 A CB -1.368 17.307 19.000 -0.542 0.000 0.819 295 A HN 0.651 nan 8.150 nan 0.000 0.448 296 c N -1.156 117.417 118.600 -0.045 0.000 2.440 296 c HA -0.086 4.484 4.570 0.000 0.000 0.278 296 c C 2.862 176.992 174.090 0.068 0.000 1.295 296 c CA 1.078 57.466 56.329 0.099 0.000 1.738 296 c CB -1.400 41.179 42.510 0.115 0.000 1.987 296 c HN 0.687 nan 8.230 nan 0.000 0.492 297 Q N 0.590 120.388 119.800 -0.003 0.000 2.170 297 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 297 Q C 1.917 177.922 176.000 0.008 0.000 0.976 297 Q CA 1.239 57.042 55.803 -0.001 0.000 0.858 297 Q CB -0.206 28.514 28.738 -0.031 0.000 0.907 297 Q HN 0.717 nan 8.270 nan 0.000 0.433 298 E N 0.264 120.465 120.200 0.003 0.000 2.338 298 E HA -0.103 4.248 4.350 0.000 0.000 0.197 298 E C 1.091 177.708 176.600 0.027 0.000 1.007 298 E CA 1.138 57.542 56.400 0.007 0.000 0.849 298 E CB 0.203 29.902 29.700 -0.002 0.000 0.774 298 E HN 0.272 nan 8.360 nan 0.000 0.506 299 V N -2.016 117.934 119.914 0.060 0.000 2.940 299 V HA 0.308 4.428 4.120 0.000 0.000 0.366 299 V C 0.061 176.188 176.094 0.055 0.000 1.353 299 V CA -0.693 61.650 62.300 0.072 0.000 1.232 299 V CB -0.598 31.324 31.823 0.166 0.000 1.278 299 V HN 0.127 nan 8.190 nan 0.000 0.546 300 R N -0.144 120.377 120.500 0.034 0.000 3.405 300 R HA -0.179 4.161 4.340 0.000 0.000 0.258 300 R C 0.420 176.747 176.300 0.044 0.000 1.030 300 R CA 0.842 56.953 56.100 0.018 0.000 0.691 300 R CB -1.992 28.298 30.300 -0.017 0.000 1.093 300 R HN 1.017 nan 8.270 nan 0.000 0.448 301 A N 0.392 123.274 122.820 0.103 0.000 2.548 301 A HA 0.758 5.078 4.320 0.000 0.000 0.262 301 A C -0.898 176.756 177.584 0.117 0.000 1.271 301 A CA -0.491 51.641 52.037 0.158 0.000 0.839 301 A CB 1.753 20.967 19.000 0.357 0.000 1.381 301 A HN 0.223 nan 8.150 nan 0.000 0.468 302 Q N 0.018 119.897 119.800 0.132 0.000 2.309 302 Q HA 0.471 4.811 4.340 0.000 0.000 0.273 302 Q C -1.673 174.400 176.000 0.121 0.000 1.040 302 Q CA -0.620 55.238 55.803 0.090 0.000 0.834 302 Q CB 1.617 30.396 28.738 0.070 0.000 1.345 302 Q HN 0.777 nan 8.270 nan 0.000 0.414 303 L N 3.657 124.926 121.223 0.078 0.000 2.640 303 L HA -0.003 4.337 4.340 0.000 0.000 0.280 303 L C 0.346 177.333 176.870 0.195 0.000 1.229 303 L CA 0.255 55.169 54.840 0.124 0.000 0.919 303 L CB 0.651 42.691 42.059 -0.031 0.000 1.168 303 L HN 0.625 nan 8.230 nan 0.000 0.496 304 V N 6.998 127.069 119.914 0.260 0.000 2.621 304 V HA -0.115 4.006 4.120 0.000 0.000 0.300 304 V C 0.185 176.432 176.094 0.255 0.000 1.031 304 V CA 0.255 62.719 62.300 0.273 0.000 1.210 304 V CB 0.746 32.794 31.823 0.374 0.000 0.864 304 V HN 0.415 nan 8.190 nan 0.000 0.477 305 V N 9.234 129.209 119.914 0.102 0.000 2.328 305 V HA 0.389 4.509 4.120 0.000 0.000 0.278 305 V C 0.326 176.145 176.094 -0.458 0.000 1.021 305 V CA -0.443 61.750 62.300 -0.178 0.000 0.838 305 V CB 1.359 33.093 31.823 -0.148 0.000 0.999 305 V HN 0.715 nan 8.190 nan 0.000 0.447 306 I N 6.017 126.052 120.570 -0.892 0.000 2.396 306 I HA 0.291 4.461 4.170 0.000 0.000 0.289 306 I C 1.090 176.900 176.117 -0.511 0.000 1.056 306 I CA -0.195 60.839 61.300 -0.442 0.000 1.365 306 I CB 0.868 38.828 38.000 -0.066 0.000 1.407 306 I HN 0.543 nan 8.210 nan 0.000 0.509 307 K N 3.548 123.896 120.400 -0.085 0.000 2.365 307 K HA 0.163 4.483 4.320 0.000 0.000 0.195 307 K C 0.592 177.372 176.600 0.300 0.000 1.079 307 K CA 0.560 56.877 56.287 0.050 0.000 0.979 307 K CB 0.576 33.079 32.500 0.004 0.000 0.929 307 K HN 0.793 nan 8.250 nan 0.000 0.523 308 T N -3.773 110.959 114.554 0.297 0.000 2.883 308 T HA 0.610 4.960 4.350 0.000 0.000 0.296 308 T C 1.022 175.843 174.700 0.201 0.000 1.117 308 T CA -0.325 61.907 62.100 0.220 0.000 1.006 308 T CB 2.052 71.001 68.868 0.135 0.000 1.191 308 T HN -0.086 nan 8.240 nan 0.000 0.508 309 A N 0.598 123.470 122.820 0.086 0.000 1.902 309 A HA -0.045 4.275 4.320 0.000 0.000 0.217 309 A C 2.063 179.708 177.584 0.102 0.000 1.181 309 A CA 1.713 53.797 52.037 0.079 0.000 0.623 309 A CB -1.056 17.983 19.000 0.066 0.000 0.818 309 A HN 0.959 nan 8.150 nan 0.000 0.443 310 E N -0.608 119.670 120.200 0.130 0.000 2.058 310 E HA -0.263 4.088 4.350 0.000 0.000 0.194 310 E C 2.072 178.809 176.600 0.228 0.000 0.997 310 E CA 1.412 57.923 56.400 0.186 0.000 0.801 310 E CB -0.211 29.614 29.700 0.208 0.000 0.746 310 E HN 0.835 nan 8.360 nan 0.000 0.450 311 E N 0.815 121.170 120.200 0.258 0.000 2.051 311 E HA -0.294 4.056 4.350 0.000 0.000 0.192 311 E C 2.225 178.898 176.600 0.121 0.000 0.991 311 E CA 1.466 57.999 56.400 0.223 0.000 0.799 311 E CB 0.040 29.904 29.700 0.273 0.000 0.748 311 E HN 0.036 nan 8.360 nan 0.000 0.449 312 Q N 1.183 121.068 119.800 0.141 0.000 2.077 312 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 312 Q C 1.713 177.714 176.000 0.003 0.000 0.989 312 Q CA 2.388 58.243 55.803 0.087 0.000 0.853 312 Q CB -0.438 28.174 28.738 -0.211 0.000 0.907 312 Q HN 0.284 nan 8.270 nan 0.000 0.418 313 N N -0.247 118.443 118.700 -0.018 0.000 2.069 313 N HA -0.169 4.571 4.740 0.000 0.000 0.191 313 N C 1.623 177.074 175.510 -0.097 0.000 1.031 313 N CA 1.514 54.547 53.050 -0.027 0.000 0.852 313 N CB -0.750 37.752 38.487 0.024 0.000 1.018 313 N HN 0.410 nan 8.380 nan 0.000 0.423 314 F N 1.915 121.663 119.950 -0.337 0.000 2.065 314 F HA -0.170 4.357 4.527 0.000 0.000 0.298 314 F C 2.162 177.638 175.800 -0.540 0.000 1.112 314 F CA 1.325 58.964 58.000 -0.601 0.000 1.212 314 F CB -0.346 37.849 39.000 -1.341 0.000 0.975 314 F HN -0.071 nan 8.300 nan 0.000 0.476 315 L N -0.068 120.820 121.223 -0.559 0.000 2.017 315 L HA -0.234 4.106 4.340 0.000 0.000 0.208 315 L C 2.568 178.986 176.870 -0.752 0.000 1.073 315 L CA 1.639 56.031 54.840 -0.748 0.000 0.745 315 L CB -0.927 40.864 42.059 -0.447 0.000 0.894 315 L HN 0.231 nan 8.230 nan 0.000 0.432 316 Q N 0.331 119.913 119.800 -0.364 0.000 2.135 316 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 316 Q C 2.144 177.979 176.000 -0.276 0.000 0.981 316 Q CA 1.617 57.312 55.803 -0.181 0.000 0.856 316 Q CB -0.303 28.465 28.738 0.051 0.000 0.902 316 Q HN 0.491 nan 8.270 nan 0.000 0.425 317 L N -0.544 120.481 121.223 -0.331 0.000 2.093 317 L HA -0.213 4.128 4.340 0.000 0.000 0.208 317 L C 2.008 178.632 176.870 -0.409 0.000 1.085 317 L CA 1.138 55.790 54.840 -0.314 0.000 0.755 317 L CB -0.192 41.697 42.059 -0.283 0.000 0.904 317 L HN 0.251 nan 8.230 nan 0.000 0.435 318 Q N -0.313 119.122 119.800 -0.607 0.000 2.050 318 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 318 Q C 2.255 177.955 176.000 -0.500 0.000 0.980 318 Q CA 2.322 57.759 55.803 -0.610 0.000 0.840 318 Q CB -0.972 27.270 28.738 -0.826 0.000 0.898 318 Q HN 0.692 nan 8.270 nan 0.000 0.424 319 T N -2.014 112.216 114.554 -0.539 0.000 2.915 319 T HA -0.028 4.322 4.350 0.000 0.000 0.269 319 T C 2.110 176.606 174.700 -0.339 0.000 1.071 319 T CA 1.432 63.263 62.100 -0.449 0.000 1.132 319 T CB -0.128 68.458 68.868 -0.471 0.000 0.878 319 T HN 0.096 nan 8.240 nan 0.000 0.479 320 S N 0.936 116.461 115.700 -0.291 0.000 2.371 320 S HA -0.004 4.466 4.470 0.000 0.000 0.224 320 S C 2.286 176.752 174.600 -0.224 0.000 1.029 320 S CA 0.776 58.844 58.200 -0.219 0.000 0.978 320 S CB -0.432 62.669 63.200 -0.164 0.000 0.833 320 S HN 0.590 nan 8.310 nan 0.000 0.466 321 R N 0.622 120.977 120.500 -0.241 0.000 2.148 321 R HA -0.031 4.309 4.340 0.000 0.000 0.227 321 R C 2.003 178.165 176.300 -0.230 0.000 1.103 321 R CA 1.750 57.721 56.100 -0.214 0.000 0.983 321 R CB -0.285 29.887 30.300 -0.214 0.000 0.874 321 R HN 0.559 nan 8.270 nan 0.000 0.451 322 S N -0.862 114.666 115.700 -0.287 0.000 2.535 322 S HA 0.077 4.548 4.470 0.000 0.000 0.214 322 S C 0.129 174.525 174.600 -0.340 0.000 0.980 322 S CA 0.214 58.226 58.200 -0.313 0.000 0.907 322 S CB -0.060 62.913 63.200 -0.377 0.000 0.790 322 S HN 0.510 nan 8.310 nan 0.000 0.510 323 N N 0.889 119.388 118.700 -0.335 0.000 2.754 323 N HA -0.150 4.590 4.740 0.000 0.000 0.248 323 N C -0.764 174.462 175.510 -0.474 0.000 1.093 323 N CA 0.573 53.401 53.050 -0.369 0.000 0.699 323 N CB -1.383 36.934 38.487 -0.283 0.000 1.016 323 N HN 0.529 nan 8.380 nan 0.000 0.552 324 R N 0.379 120.577 120.500 -0.503 0.000 2.215 324 R HA 0.302 4.642 4.340 0.000 0.000 0.336 324 R C -0.559 175.583 176.300 -0.263 0.000 0.996 324 R CA -0.604 55.175 56.100 -0.534 0.000 0.847 324 R CB 0.500 30.323 30.300 -0.794 0.000 1.127 324 R HN 0.096 nan 8.270 nan 0.000 0.465 325 F N 1.687 121.647 119.950 0.016 0.000 2.533 325 F HA 0.014 4.541 4.527 0.000 0.000 0.378 325 F C 0.562 176.385 175.800 0.039 0.000 1.070 325 F CA 0.667 58.680 58.000 0.021 0.000 1.172 325 F CB 0.722 39.704 39.000 -0.029 0.000 1.085 325 F HN 0.337 nan 8.300 nan 0.000 0.552 326 S N 3.338 119.188 115.700 0.249 0.000 2.532 326 S HA 0.333 4.803 4.470 0.000 0.000 0.299 326 S C -1.045 173.792 174.600 0.394 0.000 1.105 326 S CA -0.966 57.391 58.200 0.263 0.000 1.018 326 S CB 0.816 64.137 63.200 0.202 0.000 1.021 326 S HN 0.519 nan 8.310 nan 0.000 0.483 327 W N 4.027 125.563 121.300 0.393 0.000 2.181 327 W HA 0.431 5.091 4.660 0.000 0.000 0.335 327 W C 0.600 177.323 176.519 0.339 0.000 1.310 327 W CA -0.789 56.774 57.345 0.362 0.000 1.226 327 W CB 0.453 30.143 29.460 0.383 0.000 1.155 327 W HN 0.530 nan 8.180 nan 0.000 0.565 328 M N 1.371 121.291 119.600 0.534 0.000 2.690 328 M HA 0.708 5.188 4.480 0.000 0.000 0.302 328 M C 0.473 177.023 176.300 0.416 0.000 1.234 328 M CA -0.907 54.609 55.300 0.359 0.000 0.853 328 M CB 1.598 34.197 32.600 -0.002 0.000 1.748 328 M HN 0.480 nan 8.290 nan 0.000 0.469 329 G N 1.988 111.029 108.800 0.401 0.000 3.197 329 G HA2 0.438 4.398 3.960 0.000 0.000 0.257 329 G HA3 0.438 4.398 3.960 0.000 0.000 0.257 329 G C -1.125 174.045 174.900 0.449 0.000 0.835 329 G CA -0.075 45.290 45.100 0.442 0.000 2.001 329 G HN 0.536 nan 8.290 nan 0.000 0.625 330 L N 1.302 122.670 121.223 0.240 0.000 2.436 330 L HA 0.809 5.149 4.340 0.000 0.000 0.268 330 L C -0.335 176.488 176.870 -0.078 0.000 0.974 330 L CA -0.459 54.282 54.840 -0.166 0.000 0.826 330 L CB 2.342 43.921 42.059 -0.801 0.000 1.291 330 L HN 0.254 nan 8.230 nan 0.000 0.406 331 S N 1.449 117.075 115.700 -0.124 0.000 2.587 331 S HA 0.594 5.065 4.470 0.000 0.000 0.269 331 S C -1.370 172.822 174.600 -0.680 0.000 1.154 331 S CA -0.222 57.721 58.200 -0.428 0.000 0.824 331 S CB 1.648 64.291 63.200 -0.928 0.000 1.118 331 S HN 0.716 nan 8.310 nan 0.000 0.462 332 D N 0.719 120.408 120.400 -1.186 0.000 2.788 332 D HA 0.239 4.879 4.640 0.000 0.000 0.289 332 D C 0.931 176.833 176.300 -0.665 0.000 1.340 332 D CA -0.465 52.867 54.000 -1.112 0.000 0.831 332 D CB -0.354 39.343 40.800 -1.838 0.000 1.103 332 D HN 0.446 nan 8.370 nan 0.000 0.476 333 L N 0.022 120.932 121.223 -0.522 0.000 2.056 333 L HA -0.091 4.249 4.340 0.000 0.000 0.207 333 L C 2.472 179.208 176.870 -0.224 0.000 1.078 333 L CA 0.930 55.564 54.840 -0.342 0.000 0.749 333 L CB -0.382 41.501 42.059 -0.295 0.000 0.901 333 L HN 0.227 nan 8.230 nan 0.000 0.433 334 N N -0.177 118.404 118.700 -0.199 0.000 2.142 334 N HA -0.159 4.581 4.740 0.000 0.000 0.186 334 N C 0.755 176.183 175.510 -0.136 0.000 1.023 334 N CA 0.806 53.779 53.050 -0.129 0.000 0.852 334 N CB 0.454 38.886 38.487 -0.091 0.000 0.998 334 N HN 0.285 nan 8.380 nan 0.000 0.424 335 Q N 0.965 120.656 119.800 -0.182 0.000 2.269 335 Q HA 0.099 4.439 4.340 0.000 0.000 0.263 335 Q C -1.666 174.197 176.000 -0.229 0.000 0.983 335 Q CA -0.606 55.100 55.803 -0.162 0.000 0.777 335 Q CB 1.534 30.203 28.738 -0.113 0.000 1.273 335 Q HN -0.013 nan 8.270 nan 0.000 0.440 336 E N 2.278 122.354 120.200 -0.206 0.000 2.608 336 E HA 0.130 4.480 4.350 0.000 0.000 0.259 336 E C 0.991 177.467 176.600 -0.207 0.000 0.951 336 E CA 2.442 58.704 56.400 -0.231 0.000 0.945 336 E CB 0.129 29.739 29.700 -0.150 0.000 0.916 336 E HN 0.845 nan 8.360 nan 0.000 0.477 337 G N 3.419 112.058 108.800 -0.268 0.000 2.284 337 G HA2 -0.272 3.688 3.960 0.000 0.000 0.247 337 G HA3 -0.272 3.688 3.960 0.000 0.000 0.247 337 G C 0.403 175.236 174.900 -0.112 0.000 1.012 337 G CA 0.364 45.397 45.100 -0.112 0.000 0.618 337 G HN 0.656 nan 8.290 nan 0.000 0.521 338 T N 1.532 115.941 114.554 -0.242 0.000 2.811 338 T HA 0.452 4.802 4.350 0.000 0.000 0.309 338 T C -0.328 174.209 174.700 -0.273 0.000 1.005 338 T CA -0.247 61.770 62.100 -0.137 0.000 0.955 338 T CB 0.237 69.049 68.868 -0.094 0.000 0.970 338 T HN 0.308 nan 8.240 nan 0.000 0.496 339 W N 3.030 124.315 121.300 -0.024 0.000 2.311 339 W HA 0.425 5.085 4.660 0.000 0.000 0.310 339 W C 0.646 177.095 176.519 -0.117 0.000 1.274 339 W CA -0.627 56.675 57.345 -0.072 0.000 1.215 339 W CB 0.513 29.975 29.460 0.003 0.000 1.227 339 W HN 0.454 nan 8.180 nan 0.000 0.523 340 Q N 2.111 121.896 119.800 -0.025 0.000 2.347 340 Q HA 0.309 4.649 4.340 0.000 0.000 0.271 340 Q C -1.009 174.952 176.000 -0.065 0.000 1.064 340 Q CA -1.053 54.740 55.803 -0.018 0.000 0.800 340 Q CB 1.981 30.729 28.738 0.017 0.000 1.304 340 Q HN 0.413 nan 8.270 nan 0.000 0.438 341 W N 1.345 122.705 121.300 0.100 0.000 2.184 341 W HA 0.113 4.773 4.660 0.000 0.000 0.338 341 W C 1.623 178.205 176.519 0.106 0.000 1.257 341 W CA -0.505 56.892 57.345 0.087 0.000 1.243 341 W CB 0.603 30.087 29.460 0.041 0.000 1.122 341 W HN 0.558 nan 8.180 nan 0.000 0.585 342 V N -0.286 119.856 119.914 0.380 0.000 3.026 342 V HA -0.243 3.877 4.120 0.000 0.000 0.265 342 V C 1.188 177.398 176.094 0.194 0.000 1.121 342 V CA 2.052 64.510 62.300 0.265 0.000 1.142 342 V CB -0.856 31.092 31.823 0.209 0.000 0.730 342 V HN 0.705 nan 8.190 nan 0.000 0.503 343 D N -0.082 120.448 120.400 0.218 0.000 2.328 343 D HA 0.288 4.928 4.640 0.000 0.000 0.221 343 D C 1.610 177.992 176.300 0.138 0.000 1.072 343 D CA 0.637 54.722 54.000 0.142 0.000 0.850 343 D CB 0.318 41.181 40.800 0.106 0.000 0.922 343 D HN 0.737 nan 8.370 nan 0.000 0.516 344 G N 0.311 109.211 108.800 0.167 0.000 2.258 344 G HA2 -0.290 3.670 3.960 0.000 0.000 0.233 344 G HA3 -0.290 3.670 3.960 0.000 0.000 0.233 344 G C 0.469 175.469 174.900 0.165 0.000 1.006 344 G CA 0.273 45.456 45.100 0.138 0.000 0.620 344 G HN 0.809 nan 8.290 nan 0.000 0.511 345 S N 2.155 117.985 115.700 0.217 0.000 2.585 345 S HA 0.630 5.100 4.470 0.000 0.000 0.273 345 S C -1.856 172.952 174.600 0.347 0.000 1.339 345 S CA -0.495 57.855 58.200 0.249 0.000 1.028 345 S CB 2.130 65.462 63.200 0.218 0.000 0.906 345 S HN 0.527 nan 8.310 nan 0.000 0.528 346 P HA 0.276 nan 4.420 nan 0.000 0.282 346 P C -0.768 176.752 177.300 0.367 0.000 1.259 346 P CA -0.870 62.389 63.100 0.266 0.000 0.826 346 P CB 0.665 32.484 31.700 0.197 0.000 1.064 347 L N 2.548 123.930 121.223 0.266 0.000 2.485 347 L HA 0.134 4.474 4.340 0.000 0.000 0.279 347 L C 0.546 177.648 176.870 0.387 0.000 1.124 347 L CA 0.285 55.313 54.840 0.313 0.000 0.888 347 L CB -0.877 41.295 42.059 0.188 0.000 1.217 347 L HN 0.399 nan 8.230 nan 0.000 0.464 348 S N 4.801 120.797 115.700 0.493 0.000 2.572 348 S HA 0.298 4.768 4.470 0.000 0.000 0.279 348 S C -1.607 173.232 174.600 0.398 0.000 1.341 348 S CA -0.793 57.661 58.200 0.424 0.000 1.043 348 S CB 0.518 63.987 63.200 0.449 0.000 0.887 348 S HN 0.605 nan 8.310 nan 0.000 0.516 349 P HA -0.134 nan 4.420 nan 0.000 0.217 349 P C 1.579 178.952 177.300 0.121 0.000 1.148 349 P CA 1.616 64.823 63.100 0.177 0.000 0.828 349 P CB -0.233 31.539 31.700 0.119 0.000 0.783 350 S N -2.583 113.175 115.700 0.097 0.000 2.547 350 S HA -0.069 4.401 4.470 0.000 0.000 0.235 350 S C 1.445 175.927 174.600 -0.196 0.000 0.980 350 S CA 0.745 58.904 58.200 -0.069 0.000 0.941 350 S CB -1.375 61.757 63.200 -0.112 0.000 0.763 350 S HN 0.049 nan 8.310 nan 0.000 0.532 351 F N 1.445 121.418 119.950 0.039 0.000 2.714 351 F HA 0.301 4.828 4.527 0.000 0.000 0.294 351 F C 2.464 178.109 175.800 -0.259 0.000 1.120 351 F CA -0.134 57.880 58.000 0.022 0.000 1.398 351 F CB -0.126 39.076 39.000 0.338 0.000 1.120 351 F HN 0.089 nan 8.300 nan 0.000 0.589 352 Q N 0.863 120.690 119.800 0.046 0.000 2.248 352 Q HA -0.221 4.120 4.340 0.000 0.000 0.208 352 Q C 2.242 178.175 176.000 -0.111 0.000 0.984 352 Q CA 1.372 57.224 55.803 0.082 0.000 0.875 352 Q CB -0.543 28.282 28.738 0.145 0.000 0.910 352 Q HN 0.554 nan 8.270 nan 0.000 0.433 353 R N -0.935 119.340 120.500 -0.375 0.000 2.237 353 R HA -0.116 4.224 4.340 0.000 0.000 0.219 353 R C 1.207 177.139 176.300 -0.614 0.000 1.080 353 R CA 1.098 56.914 56.100 -0.474 0.000 0.995 353 R CB -0.461 29.489 30.300 -0.582 0.000 0.875 353 R HN 0.299 nan 8.270 nan 0.000 0.462 354 Y N -0.480 119.483 120.300 -0.562 0.000 2.519 354 Y HA 0.085 4.635 4.550 0.000 0.000 0.287 354 Y C 0.425 175.885 175.900 -0.732 0.000 1.128 354 Y CA -0.707 56.856 58.100 -0.895 0.000 1.282 354 Y CB 0.004 37.380 38.460 -1.807 0.000 1.027 354 Y HN 0.001 nan 8.280 nan 0.000 0.551 355 W N 2.653 123.776 121.300 -0.295 0.000 2.223 355 W HA -0.005 4.655 4.660 0.000 0.000 0.334 355 W C 0.373 176.853 176.519 -0.065 0.000 1.334 355 W CA -0.536 56.748 57.345 -0.102 0.000 1.246 355 W CB 0.205 29.604 29.460 -0.102 0.000 1.184 355 W HN -0.045 nan 8.180 nan 0.000 0.563 356 N N 1.505 120.385 118.700 0.300 0.000 2.381 356 N HA -0.063 4.677 4.740 0.000 0.000 0.241 356 N C -0.002 175.586 175.510 0.130 0.000 1.279 356 N CA -0.054 53.100 53.050 0.174 0.000 0.896 356 N CB 0.719 39.313 38.487 0.179 0.000 1.118 356 N HN 0.310 nan 8.380 nan 0.000 0.438 357 S N 0.061 115.807 115.700 0.076 0.000 2.546 357 S HA 0.274 4.744 4.470 0.000 0.000 0.290 357 S C 1.218 175.838 174.600 0.033 0.000 1.262 357 S CA 0.672 58.898 58.200 0.044 0.000 1.083 357 S CB -0.703 62.514 63.200 0.029 0.000 0.859 357 S HN 0.769 nan 8.310 nan 0.000 0.495 358 G N 3.539 112.344 108.800 0.009 0.000 2.175 358 G HA2 -0.147 3.813 3.960 0.000 0.000 0.244 358 G HA3 -0.147 3.813 3.960 0.000 0.000 0.244 358 G C -0.219 174.656 174.900 -0.041 0.000 0.982 358 G CA 0.153 45.245 45.100 -0.013 0.000 0.641 358 G HN 0.672 nan 8.290 nan 0.000 0.527 359 E N 0.655 120.825 120.200 -0.049 0.000 2.263 359 E HA 0.550 4.900 4.350 0.000 0.000 0.264 359 E C -2.579 173.749 176.600 -0.453 0.000 0.923 359 E CA -1.844 54.464 56.400 -0.153 0.000 0.802 359 E CB 2.162 31.872 29.700 0.016 0.000 1.228 359 E HN 0.199 nan 8.360 nan 0.000 0.417 360 P HA 0.166 nan 4.420 nan 0.000 0.284 360 P C -0.067 177.071 177.300 -0.271 0.000 1.253 360 P CA -0.312 62.410 63.100 -0.630 0.000 0.800 360 P CB 0.654 31.770 31.700 -0.974 0.000 0.961 361 N N 1.185 119.806 118.700 -0.132 0.000 2.203 361 N HA -0.055 4.686 4.740 0.000 0.000 0.207 361 N C 0.547 176.035 175.510 -0.037 0.000 1.130 361 N CA -0.396 52.611 53.050 -0.072 0.000 0.861 361 N CB -1.004 37.455 38.487 -0.046 0.000 1.005 361 N HN 0.285 nan 8.380 nan 0.000 0.507 362 N N 0.229 118.919 118.700 -0.015 0.000 2.686 362 N HA -0.245 4.495 4.740 0.000 0.000 0.249 362 N C -1.034 174.473 175.510 -0.006 0.000 1.082 362 N CA 0.790 53.841 53.050 0.002 0.000 0.725 362 N CB -1.557 36.923 38.487 -0.012 0.000 1.009 362 N HN 0.394 nan 8.380 nan 0.000 0.545 363 S N -0.355 115.343 115.700 -0.003 0.000 2.507 363 S HA 0.410 4.880 4.470 0.000 0.000 0.299 363 S C 1.430 176.030 174.600 0.000 0.000 1.214 363 S CA 0.815 59.012 58.200 -0.004 0.000 1.137 363 S CB -0.558 62.639 63.200 -0.004 0.000 1.009 363 S HN 1.120 nan 8.310 nan 0.000 0.512 364 G N 4.102 112.899 108.800 -0.005 0.000 2.136 364 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 364 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 364 G C 0.188 175.085 174.900 -0.005 0.000 0.989 364 G CA 0.148 45.246 45.100 -0.003 0.000 0.682 364 G HN 1.461 nan 8.290 nan 0.000 0.522 365 N N -0.301 118.391 118.700 -0.013 0.000 2.682 365 N HA -0.133 4.607 4.740 0.000 0.000 0.269 365 N C -0.437 175.062 175.510 -0.018 0.000 1.193 365 N CA 1.499 54.533 53.050 -0.027 0.000 0.660 365 N CB -1.154 37.313 38.487 -0.033 0.000 0.905 365 N HN 0.829 nan 8.380 nan 0.000 0.558 366 E N 1.109 121.307 120.200 -0.003 0.000 2.133 366 E HA 0.286 4.636 4.350 0.000 0.000 0.274 366 E C -0.372 176.230 176.600 0.005 0.000 0.930 366 E CA -0.693 55.726 56.400 0.032 0.000 0.770 366 E CB 0.927 30.675 29.700 0.081 0.000 1.104 366 E HN 0.266 nan 8.360 nan 0.000 0.403 367 D N 1.589 121.937 120.400 -0.087 0.000 2.503 367 D HA 0.125 4.765 4.640 0.000 0.000 0.218 367 D C -0.526 175.563 176.300 -0.351 0.000 1.183 367 D CA 0.076 53.906 54.000 -0.284 0.000 0.827 367 D CB 0.386 40.959 40.800 -0.379 0.000 1.034 367 D HN 0.242 nan 8.370 nan 0.000 0.510 368 C N 1.440 120.646 119.300 -0.156 0.000 2.441 368 C HA 0.823 5.283 4.460 0.000 0.000 0.318 368 C C 0.584 175.718 174.990 0.239 0.000 1.222 368 C CA -1.241 57.580 59.018 -0.327 0.000 1.474 368 C CB 1.055 28.209 27.740 -0.976 0.000 2.125 368 C HN 0.304 nan 8.230 nan 0.000 0.479 369 A N 2.961 125.914 122.820 0.223 0.000 2.363 369 A HA 0.649 4.969 4.320 0.000 0.000 0.270 369 A C -0.023 177.700 177.584 0.232 0.000 1.121 369 A CA -0.120 52.008 52.037 0.150 0.000 0.800 369 A CB 0.326 19.163 19.000 -0.271 0.000 1.052 369 A HN 0.943 nan 8.150 nan 0.000 0.493 370 E N 1.472 121.744 120.200 0.120 0.000 2.367 370 E HA 0.584 4.934 4.350 0.000 0.000 0.273 370 E C -1.686 174.890 176.600 -0.041 0.000 0.903 370 E CA -0.749 55.718 56.400 0.112 0.000 0.764 370 E CB 0.985 30.725 29.700 0.068 0.000 1.252 370 E HN 0.360 nan 8.360 nan 0.000 0.446 371 F N 1.410 121.416 119.950 0.093 0.000 2.456 371 F HA 0.302 4.830 4.527 0.000 0.000 0.358 371 F C 0.676 176.608 175.800 0.220 0.000 1.095 371 F CA 0.270 58.354 58.000 0.139 0.000 1.216 371 F CB 1.601 40.634 39.000 0.055 0.000 1.125 371 F HN 0.375 nan 8.300 nan 0.000 0.549 372 S N 2.878 118.819 115.700 0.401 0.000 2.736 372 S HA 0.604 5.074 4.470 0.000 0.000 0.285 372 S C 0.144 174.903 174.600 0.264 0.000 1.163 372 S CA 0.067 58.517 58.200 0.416 0.000 1.025 372 S CB 0.434 63.899 63.200 0.440 0.000 1.030 372 S HN 1.279 nan 8.310 nan 0.000 0.486 373 G N 4.125 112.999 108.800 0.123 0.000 2.583 373 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 373 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 373 G C 0.915 175.862 174.900 0.078 0.000 1.203 373 G CA 0.794 45.933 45.100 0.066 0.000 0.987 373 G HN 1.920 nan 8.290 nan 0.000 0.554 374 S N 0.542 116.293 115.700 0.085 0.000 2.577 374 S HA 0.577 5.048 4.470 0.000 0.000 0.219 374 S C 1.026 175.700 174.600 0.123 0.000 0.962 374 S CA 0.924 59.173 58.200 0.081 0.000 0.921 374 S CB 0.497 63.723 63.200 0.045 0.000 0.789 374 S HN 2.033 nan 8.310 nan 0.000 0.497 375 G N 0.053 108.957 108.800 0.173 0.000 3.195 375 G HA2 0.558 4.518 3.960 0.000 0.000 0.217 375 G HA3 0.558 4.518 3.960 0.000 0.000 0.217 375 G C -1.732 173.378 174.900 0.351 0.000 1.166 375 G CA -0.882 44.313 45.100 0.158 0.000 0.812 375 G HN 0.272 nan 8.290 nan 0.000 0.617 376 W N -0.057 121.259 121.300 0.026 0.000 2.706 376 W HA 0.724 5.384 4.660 0.000 0.000 0.346 376 W C -0.385 176.261 176.519 0.212 0.000 1.071 376 W CA -1.333 55.965 57.345 -0.079 0.000 1.206 376 W CB 1.502 30.623 29.460 -0.565 0.000 1.413 376 W HN 0.528 nan 8.180 nan 0.000 0.542 377 N N 1.362 120.333 118.700 0.452 0.000 2.235 377 N HA 0.233 4.973 4.740 0.000 0.000 0.293 377 N C -1.617 174.124 175.510 0.384 0.000 1.083 377 N CA -0.486 52.806 53.050 0.404 0.000 0.801 377 N CB 1.529 40.158 38.487 0.236 0.000 1.559 377 N HN 0.326 nan 8.380 nan 0.000 0.472 378 D N 1.267 121.831 120.400 0.275 0.000 2.210 378 D HA 0.325 4.965 4.640 0.000 0.000 0.249 378 D C -0.681 175.743 176.300 0.208 0.000 1.078 378 D CA -0.154 54.009 54.000 0.271 0.000 0.875 378 D CB 0.869 41.800 40.800 0.218 0.000 1.175 378 D HN 0.377 nan 8.370 nan 0.000 0.440 379 N N 0.752 119.614 118.700 0.270 0.000 2.509 379 N HA 0.261 5.001 4.740 0.000 0.000 0.280 379 N C -0.716 174.946 175.510 0.253 0.000 1.306 379 N CA -0.659 52.526 53.050 0.225 0.000 0.782 379 N CB 2.009 40.620 38.487 0.206 0.000 1.493 379 N HN 0.215 nan 8.380 nan 0.000 0.498 380 R N 0.702 121.323 120.500 0.201 0.000 2.570 380 R HA 0.054 4.394 4.340 0.000 0.000 0.277 380 R C 1.475 177.932 176.300 0.262 0.000 1.039 380 R CA -0.032 56.165 56.100 0.162 0.000 1.065 380 R CB -0.312 30.061 30.300 0.122 0.000 0.964 380 R HN 0.804 nan 8.270 nan 0.000 0.428 381 C N 0.415 119.772 119.300 0.095 0.000 2.419 381 C HA -0.073 4.387 4.460 0.000 0.000 0.283 381 C C 1.493 176.600 174.990 0.196 0.000 1.373 381 C CA 0.621 59.646 59.018 0.011 0.000 1.781 381 C CB -0.729 26.989 27.740 -0.035 0.000 1.886 381 C HN 0.795 nan 8.230 nan 0.000 0.520 382 D N 1.177 121.702 120.400 0.209 0.000 2.340 382 D HA 0.065 4.705 4.640 0.000 0.000 0.220 382 D C 0.641 177.091 176.300 0.250 0.000 1.039 382 D CA 0.044 54.166 54.000 0.203 0.000 0.866 382 D CB -0.626 40.248 40.800 0.123 0.000 0.913 382 D HN 0.407 nan 8.370 nan 0.000 0.523 383 V N 1.269 121.391 119.914 0.348 0.000 2.811 383 V HA 0.037 4.157 4.120 0.000 0.000 0.302 383 V C 0.373 176.674 176.094 0.346 0.000 1.063 383 V CA -0.206 62.261 62.300 0.278 0.000 1.088 383 V CB 1.151 33.090 31.823 0.194 0.000 0.982 383 V HN 0.072 nan 8.190 nan 0.000 0.485 384 D N 3.777 124.277 120.400 0.167 0.000 2.339 384 D HA 0.313 4.953 4.640 0.000 0.000 0.241 384 D C -0.227 176.065 176.300 -0.014 0.000 1.183 384 D CA 0.104 54.187 54.000 0.138 0.000 0.859 384 D CB 0.567 41.406 40.800 0.064 0.000 1.067 384 D HN 0.450 nan 8.370 nan 0.000 0.484 385 N N 1.224 119.897 118.700 -0.046 0.000 2.469 385 N HA 0.292 5.032 4.740 0.000 0.000 0.286 385 N C -0.595 174.873 175.510 -0.069 0.000 1.275 385 N CA -0.533 52.337 53.050 -0.301 0.000 0.790 385 N CB 0.905 38.727 38.487 -1.108 0.000 1.446 385 N HN 0.179 nan 8.380 nan 0.000 0.501 386 Y N -0.253 120.071 120.300 0.040 0.000 2.299 386 Y HA 0.314 4.865 4.550 0.000 0.000 0.335 386 Y C 0.454 176.509 175.900 0.257 0.000 1.287 386 Y CA -0.075 58.066 58.100 0.067 0.000 1.424 386 Y CB 0.536 38.917 38.460 -0.130 0.000 1.326 386 Y HN 0.538 nan 8.280 nan 0.000 0.567 387 W N 0.058 121.496 121.300 0.230 0.000 2.992 387 W HA 0.842 5.502 4.660 0.000 0.000 0.342 387 W C -2.336 174.270 176.519 0.146 0.000 1.176 387 W CA -1.442 56.059 57.345 0.261 0.000 1.118 387 W CB 0.711 30.345 29.460 0.289 0.000 1.457 387 W HN 0.208 nan 8.180 nan 0.000 0.573 388 I N 2.775 123.548 120.570 0.337 0.000 2.478 388 I HA 0.342 4.513 4.170 0.000 0.000 0.287 388 I C -0.777 175.530 176.117 0.316 0.000 1.042 388 I CA -0.634 60.767 61.300 0.168 0.000 1.067 388 I CB 1.442 39.526 38.000 0.140 0.000 1.233 388 I HN 0.471 nan 8.210 nan 0.000 0.431 389 c N 4.960 123.725 118.600 0.274 0.000 2.366 389 c HA 0.578 5.148 4.570 0.000 0.000 0.345 389 c C 0.170 174.400 174.090 0.233 0.000 1.209 389 c CA -0.614 55.887 56.329 0.286 0.000 2.050 389 c CB 1.251 43.951 42.510 0.317 0.000 2.359 389 c HN 0.705 nan 8.230 nan 0.000 0.527 390 K N 2.441 122.960 120.400 0.198 0.000 2.427 390 K HA 0.652 4.972 4.320 0.000 0.000 0.252 390 K C -1.213 175.430 176.600 0.071 0.000 0.931 390 K CA -0.370 55.922 56.287 0.008 0.000 0.793 390 K CB 1.194 33.630 32.500 -0.107 0.000 1.211 390 K HN 0.933 nan 8.250 nan 0.000 0.426 391 K N 2.217 122.632 120.400 0.025 0.000 2.568 391 K HA 0.467 4.787 4.320 0.000 0.000 0.273 391 K C -3.128 173.452 176.600 -0.034 0.000 0.951 391 K CA -2.018 54.280 56.287 0.018 0.000 0.854 391 K CB 1.694 34.223 32.500 0.047 0.000 1.424 391 K HN 0.205 nan 8.250 nan 0.000 0.427 392 P HA -0.022 nan 4.420 nan 0.000 0.268 392 P C -0.792 176.522 177.300 0.023 0.000 1.208 392 P CA -0.025 63.074 63.100 -0.000 0.000 0.777 392 P CB 0.606 32.309 31.700 0.004 0.000 0.875 393 A N 2.232 125.107 122.820 0.091 0.000 2.371 393 A HA 0.563 4.883 4.320 0.000 0.000 0.257 393 A C 0.311 177.948 177.584 0.087 0.000 1.089 393 A CA 0.007 52.143 52.037 0.166 0.000 0.794 393 A CB -0.138 19.101 19.000 0.398 0.000 1.029 393 A HN 0.567 nan 8.150 nan 0.000 0.488 394 A N 0.229 123.090 122.820 0.069 0.000 2.264 394 A HA 0.482 4.802 4.320 0.000 0.000 0.304 394 A C 0.807 178.383 177.584 -0.012 0.000 1.100 394 A CA -0.175 51.873 52.037 0.017 0.000 0.839 394 A CB 0.255 19.256 19.000 0.002 0.000 1.121 394 A HN 1.015 nan 8.150 nan 0.000 0.496 395 c N -0.778 117.734 118.600 -0.148 0.000 2.673 395 c HA 0.385 4.955 4.570 0.000 0.000 0.264 395 c C -0.090 173.408 174.090 -0.988 0.000 1.304 395 c CA -0.071 55.977 56.329 -0.468 0.000 1.727 395 c CB -1.986 40.171 42.510 -0.589 0.000 1.932 395 c HN 0.536 nan 8.230 nan 0.000 0.563 396 F N -0.369 119.440 119.950 -0.235 0.000 2.578 396 F HA 0.612 5.139 4.527 0.000 0.000 0.311 396 F C 0.524 176.017 175.800 -0.511 0.000 1.094 396 F CA -0.678 57.067 58.000 -0.426 0.000 0.923 396 F CB 0.615 39.487 39.000 -0.213 0.000 1.230 396 F HN -0.036 nan 8.300 nan 0.000 0.450 397 R N 0.000 120.205 120.500 -0.492 0.000 2.786 397 R HA 0.000 4.340 4.340 0.000 0.000 0.208 397 R CA 0.000 55.972 56.100 -0.213 0.000 0.921 397 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 397 R HN 0.000 nan 8.270 nan 0.000 0.535