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 3gqx_1_B DATA FIRST_RESID 242 DATA SEQUENCE GLEDYIDKAM DDVAPNLKAL VGAKLGARLI SLAGGLKELA MLPSSTIQVL DATA SEQUENCE GAXXXXXXXX XXXXXXXXHG VIYQYPAINR SPWWQRGKIA RALAGKLAIA DATA SEQUENCE ARVDYFSGEY IAEELKKELE ARIKEIKEK 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 242 G HA2 0.000 nan 3.960 nan 0.000 0.244 242 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 242 G C 0.000 175.042 174.900 0.237 0.000 0.946 242 G CA 0.000 45.168 45.100 0.113 0.000 0.502 243 L N 1.412 122.770 121.223 0.224 0.000 2.043 243 L HA -0.104 4.238 4.340 0.003 0.000 0.212 243 L C 2.663 179.639 176.870 0.177 0.000 1.075 243 L CA 2.578 57.549 54.840 0.217 0.000 0.752 243 L CB 0.016 42.133 42.059 0.096 0.000 0.891 243 L HN 0.825 nan 8.230 nan 0.000 0.432 244 E N -0.465 119.797 120.200 0.105 0.000 2.153 244 E HA -0.242 4.110 4.350 0.003 0.000 0.194 244 E C 1.522 178.156 176.600 0.057 0.000 0.988 244 E CA 1.421 57.863 56.400 0.069 0.000 0.811 244 E CB 0.066 29.792 29.700 0.043 0.000 0.746 244 E HN 0.545 nan 8.360 nan 0.000 0.466 245 D N -0.158 120.263 120.400 0.034 0.000 2.123 245 D HA -0.146 4.496 4.640 0.003 0.000 0.200 245 D C 1.689 177.957 176.300 -0.053 0.000 0.976 245 D CA 0.929 54.901 54.000 -0.047 0.000 0.831 245 D CB -0.481 40.236 40.800 -0.139 0.000 0.974 245 D HN 0.324 nan 8.370 nan 0.000 0.469 246 Y N 1.330 121.634 120.300 0.007 0.000 2.207 246 Y HA -0.124 4.427 4.550 0.003 0.000 0.287 246 Y C 2.495 178.400 175.900 0.008 0.000 1.156 246 Y CA 0.826 58.930 58.100 0.006 0.000 1.182 246 Y CB -0.302 38.162 38.460 0.006 0.000 0.979 246 Y HN -0.012 nan 8.280 nan 0.000 0.521 247 I N -0.939 119.728 120.570 0.162 0.000 2.584 247 I HA -0.188 3.984 4.170 0.003 0.000 0.255 247 I C 1.763 177.918 176.117 0.063 0.000 1.145 247 I CA 1.239 62.598 61.300 0.098 0.000 1.462 247 I CB -0.328 37.719 38.000 0.078 0.000 1.102 247 I HN 0.105 nan 8.210 nan 0.000 0.433 248 D N 1.607 122.036 120.400 0.047 0.000 2.263 248 D HA -0.171 4.471 4.640 0.003 0.000 0.208 248 D C 2.188 178.502 176.300 0.024 0.000 0.971 248 D CA 1.618 55.636 54.000 0.029 0.000 0.867 248 D CB 0.236 41.045 40.800 0.014 0.000 0.929 248 D HN 0.245 nan 8.370 nan 0.000 0.492 249 K N -0.342 120.072 120.400 0.024 0.000 2.308 249 K HA 0.479 4.801 4.320 0.003 0.000 0.197 249 K C 2.014 178.637 176.600 0.038 0.000 1.049 249 K CA 0.719 57.017 56.287 0.019 0.000 0.991 249 K CB -0.620 31.877 32.500 -0.005 0.000 0.836 249 K HN 0.182 nan 8.250 nan 0.000 0.500 250 A N 0.838 123.693 122.820 0.057 0.000 1.902 250 A HA -0.050 4.272 4.320 0.003 0.000 0.217 250 A C 2.372 179.983 177.584 0.044 0.000 1.181 250 A CA 1.792 53.864 52.037 0.057 0.000 0.623 250 A CB -0.345 18.696 19.000 0.068 0.000 0.818 250 A HN 0.405 nan 8.150 nan 0.000 0.443 251 M N -0.068 119.558 119.600 0.043 0.000 2.213 251 M HA -0.120 4.362 4.480 0.003 0.000 0.263 251 M C 1.346 177.672 176.300 0.044 0.000 1.062 251 M CA 1.210 56.534 55.300 0.041 0.000 1.105 251 M CB -1.405 31.219 32.600 0.041 0.000 1.385 251 M HN 0.344 nan 8.290 nan 0.000 0.417 252 D N 1.096 121.520 120.400 0.040 0.000 2.182 252 D HA -0.158 4.484 4.640 0.003 0.000 0.201 252 D C 0.986 177.309 176.300 0.039 0.000 0.986 252 D CA 1.545 55.569 54.000 0.039 0.000 0.847 252 D CB -0.047 40.767 40.800 0.022 0.000 0.942 252 D HN 0.585 nan 8.370 nan 0.000 0.467 253 D N -1.796 118.625 120.400 0.034 0.000 2.474 253 D HA 0.022 4.664 4.640 0.003 0.000 0.213 253 D C 1.616 177.935 176.300 0.031 0.000 1.120 253 D CA -0.076 53.943 54.000 0.031 0.000 0.836 253 D CB 0.084 40.897 40.800 0.022 0.000 1.019 253 D HN -0.005 nan 8.370 nan 0.000 0.507 254 V N 0.224 120.158 119.914 0.034 0.000 2.725 254 V HA 0.455 4.577 4.120 0.003 0.000 0.247 254 V C 0.899 177.015 176.094 0.037 0.000 1.058 254 V CA 1.136 63.457 62.300 0.034 0.000 1.080 254 V CB 0.151 31.994 31.823 0.032 0.000 0.713 254 V HN 0.450 nan 8.190 nan 0.000 0.465 255 A N -0.568 122.277 122.820 0.041 0.000 2.770 255 A HA 0.545 4.867 4.320 0.003 0.000 0.295 255 A C -2.430 175.188 177.584 0.055 0.000 1.256 255 A CA -0.397 51.664 52.037 0.040 0.000 0.870 255 A CB 0.430 19.444 19.000 0.024 0.000 1.451 255 A HN 0.194 nan 8.150 nan 0.000 0.505 256 P HA -0.064 nan 4.420 nan 0.000 0.218 256 P C 1.360 178.747 177.300 0.145 0.000 1.152 256 P CA 0.988 64.183 63.100 0.159 0.000 0.826 256 P CB 0.320 32.171 31.700 0.252 0.000 0.790 257 N N -0.251 118.460 118.700 0.018 0.000 2.028 257 N HA -0.119 4.623 4.740 0.003 0.000 0.194 257 N C 1.694 177.163 175.510 -0.068 0.000 1.050 257 N CA 0.973 53.940 53.050 -0.139 0.000 0.848 257 N CB -1.239 37.144 38.487 -0.173 0.000 1.038 257 N HN -0.019 nan 8.380 nan 0.000 0.423 258 L N 2.262 123.461 121.223 -0.039 0.000 2.010 258 L HA -0.240 4.102 4.340 0.003 0.000 0.219 258 L C 2.454 179.320 176.870 -0.007 0.000 1.077 258 L CA 1.791 56.613 54.840 -0.031 0.000 0.773 258 L CB -0.980 41.067 42.059 -0.020 0.000 0.892 258 L HN 0.273 nan 8.230 nan 0.000 0.436 259 K N -0.932 119.481 120.400 0.022 0.000 2.074 259 K HA -0.197 4.125 4.320 0.003 0.000 0.209 259 K C 1.824 178.457 176.600 0.055 0.000 1.048 259 K CA 1.709 58.022 56.287 0.042 0.000 0.926 259 K CB -0.276 32.258 32.500 0.057 0.000 0.713 259 K HN 0.339 nan 8.250 nan 0.000 0.444 260 A N 0.546 123.408 122.820 0.069 0.000 2.119 260 A HA -0.034 4.288 4.320 0.003 0.000 0.217 260 A C 1.886 179.500 177.584 0.050 0.000 1.153 260 A CA 0.809 52.901 52.037 0.090 0.000 0.692 260 A CB -0.273 18.826 19.000 0.166 0.000 0.799 260 A HN 0.379 nan 8.150 nan 0.000 0.458 261 L N -0.604 120.625 121.223 0.009 0.000 2.200 261 L HA 0.060 4.402 4.340 0.003 0.000 0.200 261 L C 2.074 178.949 176.870 0.008 0.000 1.072 261 L CA 2.218 57.046 54.840 -0.020 0.000 0.787 261 L CB 0.298 42.308 42.059 -0.081 0.000 0.957 261 L HN 0.350 nan 8.230 nan 0.000 0.459 262 V N -4.417 115.505 119.914 0.012 0.000 3.497 262 V HA 0.768 4.890 4.120 0.003 0.000 0.272 262 V C 0.651 176.807 176.094 0.103 0.000 1.474 262 V CA 0.218 62.557 62.300 0.065 0.000 1.025 262 V CB -0.238 31.563 31.823 -0.036 0.000 0.820 262 V HN 0.443 nan 8.190 nan 0.000 0.437 263 G N -0.268 108.572 108.800 0.067 0.000 2.465 263 G HA2 0.403 4.365 3.960 0.003 0.000 0.681 263 G HA3 0.403 4.365 3.960 0.003 0.000 0.681 263 G C 0.376 175.304 174.900 0.047 0.000 1.340 263 G CA -0.325 44.812 45.100 0.062 0.000 0.884 263 G HN 1.114 nan 8.290 nan 0.000 0.650 264 A N 0.429 123.275 122.820 0.044 0.000 2.070 264 A HA 0.072 4.394 4.320 0.003 0.000 0.220 264 A C 2.137 179.744 177.584 0.038 0.000 1.159 264 A CA 2.412 54.473 52.037 0.040 0.000 0.656 264 A CB -0.210 18.813 19.000 0.039 0.000 0.800 264 A HN 0.894 nan 8.150 nan 0.000 0.453 265 K N -0.588 119.835 120.400 0.040 0.000 2.029 265 K HA 0.142 4.464 4.320 0.003 0.000 0.205 265 K C 1.924 178.546 176.600 0.038 0.000 1.042 265 K CA 0.726 57.036 56.287 0.038 0.000 0.949 265 K CB -0.272 32.251 32.500 0.039 0.000 0.740 265 K HN 0.382 nan 8.250 nan 0.000 0.442 266 L N 0.700 121.949 121.223 0.045 0.000 2.046 266 L HA -0.086 4.256 4.340 0.003 0.000 0.208 266 L C 2.251 179.136 176.870 0.025 0.000 1.077 266 L CA 1.823 56.689 54.840 0.043 0.000 0.747 266 L CB -0.751 41.345 42.059 0.061 0.000 0.896 266 L HN 0.503 nan 8.230 nan 0.000 0.432 267 G N -0.821 107.992 108.800 0.022 0.000 2.442 267 G HA2 -0.300 3.662 3.960 0.003 0.000 0.219 267 G HA3 -0.300 3.662 3.960 0.003 0.000 0.219 267 G C 1.607 176.512 174.900 0.009 0.000 1.141 267 G CA 0.779 45.884 45.100 0.009 0.000 0.763 267 G HN 0.558 nan 8.290 nan 0.000 0.554 268 A N 0.208 123.039 122.820 0.017 0.000 1.968 268 A HA 0.126 4.448 4.320 0.003 0.000 0.217 268 A C 2.318 179.909 177.584 0.012 0.000 1.169 268 A CA 1.496 53.543 52.037 0.016 0.000 0.638 268 A CB -0.354 18.660 19.000 0.024 0.000 0.812 268 A HN 0.334 nan 8.150 nan 0.000 0.446 269 R N -1.037 119.473 120.500 0.016 0.000 2.096 269 R HA -0.099 4.243 4.340 0.003 0.000 0.235 269 R C 1.792 178.097 176.300 0.008 0.000 1.127 269 R CA 1.202 57.311 56.100 0.015 0.000 0.968 269 R CB -0.284 30.031 30.300 0.024 0.000 0.861 269 R HN 0.399 nan 8.270 nan 0.000 0.440 270 L N 0.774 121.999 121.223 0.004 0.000 2.005 270 L HA -0.173 4.169 4.340 0.003 0.000 0.207 270 L C 2.186 179.047 176.870 -0.016 0.000 1.072 270 L CA 1.521 56.357 54.840 -0.007 0.000 0.744 270 L CB -0.761 41.289 42.059 -0.016 0.000 0.895 270 L HN 0.194 nan 8.230 nan 0.000 0.433 271 I N -1.065 119.495 120.570 -0.018 0.000 2.194 271 I HA -0.306 3.866 4.170 0.003 0.000 0.246 271 I C 2.473 178.577 176.117 -0.022 0.000 1.093 271 I CA 1.274 62.558 61.300 -0.026 0.000 1.355 271 I CB -1.364 36.625 38.000 -0.018 0.000 1.046 271 I HN 0.229 nan 8.210 nan 0.000 0.413 272 S N 1.322 117.015 115.700 -0.011 0.000 2.343 272 S HA -0.115 4.357 4.470 0.003 0.000 0.219 272 S C 2.138 176.732 174.600 -0.009 0.000 1.033 272 S CA 1.182 59.377 58.200 -0.008 0.000 1.014 272 S CB -0.553 62.647 63.200 -0.001 0.000 0.915 272 S HN 0.356 nan 8.310 nan 0.000 0.435 273 L N 1.178 122.398 121.223 -0.006 0.000 2.079 273 L HA -0.167 4.175 4.340 0.003 0.000 0.210 273 L C 2.678 179.542 176.870 -0.011 0.000 1.081 273 L CA 1.245 56.083 54.840 -0.004 0.000 0.752 273 L CB -0.619 41.442 42.059 0.003 0.000 0.896 273 L HN 0.336 nan 8.230 nan 0.000 0.433 274 A N -0.883 121.925 122.820 -0.020 0.000 1.970 274 A HA 0.200 4.522 4.320 0.003 0.000 0.216 274 A C 1.937 179.500 177.584 -0.035 0.000 1.170 274 A CA 1.336 53.354 52.037 -0.031 0.000 0.645 274 A CB -0.323 18.649 19.000 -0.046 0.000 0.816 274 A HN 0.526 nan 8.150 nan 0.000 0.447 275 G N -3.487 105.293 108.800 -0.033 0.000 2.192 275 G HA2 0.410 4.372 3.960 0.003 0.000 0.193 275 G HA3 0.410 4.372 3.960 0.003 0.000 0.193 275 G C 0.835 175.712 174.900 -0.039 0.000 0.999 275 G CA 0.232 45.314 45.100 -0.031 0.000 0.659 275 G HN 2.217 nan 8.290 nan 0.000 0.503 276 G N -1.608 107.161 108.800 -0.052 0.000 2.350 276 G HA2 0.462 4.424 3.960 0.003 0.000 0.305 276 G HA3 0.462 4.424 3.960 0.003 0.000 0.305 276 G C 0.173 175.010 174.900 -0.104 0.000 1.479 276 G CA -0.036 45.027 45.100 -0.062 0.000 0.949 276 G HN 1.334 nan 8.290 nan 0.000 0.651 277 L N 0.475 121.636 121.223 -0.104 0.000 2.376 277 L HA 0.278 4.620 4.340 0.003 0.000 0.219 277 L C 2.800 179.413 176.870 -0.427 0.000 1.133 277 L CA 3.089 57.834 54.840 -0.159 0.000 0.816 277 L CB -0.869 41.163 42.059 -0.046 0.000 0.933 277 L HN 0.999 nan 8.230 nan 0.000 0.449 278 K N -0.457 119.659 120.400 -0.474 0.000 1.984 278 K HA -0.092 4.230 4.320 0.003 0.000 0.209 278 K C 2.045 178.321 176.600 -0.540 0.000 1.046 278 K CA 1.709 57.494 56.287 -0.836 0.000 0.934 278 K CB -0.908 31.371 32.500 -0.369 0.000 0.717 278 K HN 0.392 nan 8.250 nan 0.000 0.438 279 E N -0.039 119.997 120.200 -0.272 0.000 2.489 279 E HA 0.171 4.523 4.350 0.003 0.000 0.193 279 E C 1.476 177.997 176.600 -0.133 0.000 1.057 279 E CA -0.079 56.223 56.400 -0.163 0.000 0.866 279 E CB 0.196 29.839 29.700 -0.094 0.000 0.916 279 E HN 0.420 nan 8.360 nan 0.000 0.500 280 L N -0.575 120.549 121.223 -0.164 0.000 2.249 280 L HA 0.170 4.512 4.340 0.003 0.000 0.207 280 L C 1.685 178.484 176.870 -0.118 0.000 1.090 280 L CA 1.247 56.017 54.840 -0.116 0.000 0.802 280 L CB -0.375 41.622 42.059 -0.104 0.000 0.947 280 L HN 0.179 nan 8.230 nan 0.000 0.453 281 A N -0.546 122.154 122.820 -0.200 0.000 2.209 281 A HA -0.077 4.245 4.320 0.003 0.000 0.212 281 A C 1.778 179.349 177.584 -0.022 0.000 1.158 281 A CA 0.819 52.776 52.037 -0.134 0.000 0.742 281 A CB -0.167 18.643 19.000 -0.316 0.000 0.790 281 A HN 0.450 nan 8.150 nan 0.000 0.472 282 M N -0.503 119.063 119.600 -0.057 0.000 2.333 282 M HA 0.340 4.822 4.480 0.003 0.000 0.257 282 M C -0.028 176.267 176.300 -0.008 0.000 1.078 282 M CA 0.159 55.456 55.300 -0.004 0.000 1.005 282 M CB -0.584 32.007 32.600 -0.016 0.000 1.444 282 M HN 0.190 nan 8.290 nan 0.000 0.496 283 L N 1.499 122.709 121.223 -0.022 0.000 2.380 283 L HA 0.118 4.460 4.340 0.003 0.000 0.273 283 L C -1.035 175.831 176.870 -0.007 0.000 1.138 283 L CA -1.404 53.426 54.840 -0.016 0.000 0.832 283 L CB 0.167 42.211 42.059 -0.024 0.000 1.124 283 L HN -0.035 nan 8.230 nan 0.000 0.454 284 P HA -0.228 nan 4.420 nan 0.000 0.213 284 P C 0.958 178.255 177.300 -0.006 0.000 1.176 284 P CA 1.592 64.692 63.100 -0.001 0.000 0.919 284 P CB 0.279 31.979 31.700 0.000 0.000 0.791 285 S N -4.771 110.924 115.700 -0.009 0.000 1.907 285 S HA -0.101 4.371 4.470 0.003 0.000 0.234 285 S C 1.595 176.187 174.600 -0.014 0.000 0.686 285 S CA 0.795 58.984 58.200 -0.018 0.000 0.988 285 S CB -1.966 61.223 63.200 -0.020 0.000 0.890 285 S HN 0.228 nan 8.310 nan 0.000 0.523 286 S N 0.633 116.330 115.700 -0.004 0.000 2.406 286 S HA 0.013 4.485 4.470 0.003 0.000 0.228 286 S C 1.699 176.306 174.600 0.012 0.000 1.020 286 S CA 1.713 59.916 58.200 0.006 0.000 0.965 286 S CB -0.934 62.271 63.200 0.010 0.000 0.798 286 S HN 0.568 nan 8.310 nan 0.000 0.488 287 T N 3.347 117.905 114.554 0.006 0.000 2.770 287 T HA 0.066 4.418 4.350 0.003 0.000 0.263 287 T C 1.849 176.554 174.700 0.008 0.000 1.039 287 T CA 1.384 63.489 62.100 0.008 0.000 1.142 287 T CB -0.556 68.313 68.868 0.001 0.000 0.868 287 T HN 0.639 nan 8.240 nan 0.000 0.435 288 I N 0.880 121.448 120.570 -0.003 0.000 2.493 288 I HA -0.087 4.085 4.170 0.003 0.000 0.254 288 I C 2.305 178.423 176.117 0.002 0.000 1.160 288 I CA 1.505 62.800 61.300 -0.008 0.000 1.445 288 I CB -0.639 37.345 38.000 -0.027 0.000 1.086 288 I HN 0.165 nan 8.210 nan 0.000 0.433 289 Q N 1.060 120.863 119.800 0.005 0.000 2.226 289 Q HA -0.110 4.231 4.340 0.003 0.000 0.204 289 Q C 1.268 177.333 176.000 0.107 0.000 0.975 289 Q CA 1.986 57.802 55.803 0.022 0.000 0.866 289 Q CB 0.098 28.844 28.738 0.014 0.000 0.915 289 Q HN 0.672 nan 8.270 nan 0.000 0.440 290 V N -2.729 117.233 119.914 0.081 0.000 2.909 290 V HA 0.228 4.350 4.120 0.003 0.000 0.362 290 V C 1.016 177.146 176.094 0.061 0.000 1.356 290 V CA -0.206 62.149 62.300 0.091 0.000 1.195 290 V CB 0.034 31.898 31.823 0.068 0.000 1.256 290 V HN 0.205 nan 8.190 nan 0.000 0.567 291 L N 0.813 122.068 121.223 0.054 0.000 2.156 291 L HA 0.122 4.464 4.340 0.003 0.000 0.208 291 L C 2.632 179.526 176.870 0.039 0.000 1.095 291 L CA 1.794 56.655 54.840 0.035 0.000 0.770 291 L CB -0.528 41.544 42.059 0.021 0.000 0.914 291 L HN 0.591 nan 8.230 nan 0.000 0.439 292 G N 0.078 108.914 108.800 0.060 0.000 2.545 292 G HA2 -0.207 3.755 3.960 0.003 0.000 0.217 292 G HA3 -0.207 3.755 3.960 0.003 0.000 0.217 292 G C 0.881 175.803 174.900 0.037 0.000 1.218 292 G CA 0.725 45.859 45.100 0.056 0.000 0.787 292 G HN 0.464 nan 8.290 nan 0.000 0.571 311 G N -0.230 108.657 108.800 0.145 0.000 2.543 311 G HA2 0.363 4.325 3.960 0.003 0.000 0.267 311 G HA3 0.363 4.325 3.960 0.003 0.000 0.267 311 G C 1.201 176.247 174.900 0.244 0.000 1.406 311 G CA -0.172 45.034 45.100 0.176 0.000 1.048 311 G HN 0.419 nan 8.290 nan 0.000 0.548 312 V N -0.800 119.210 119.914 0.160 0.000 2.970 312 V HA -0.071 4.051 4.120 0.003 0.000 0.260 312 V C 2.514 178.704 176.094 0.161 0.000 1.100 312 V CA 1.612 63.997 62.300 0.141 0.000 1.122 312 V CB -1.281 30.591 31.823 0.083 0.000 0.721 312 V HN 0.668 nan 8.190 nan 0.000 0.483 313 I N -3.186 117.473 120.570 0.148 0.000 2.756 313 I HA -0.126 4.045 4.170 0.003 0.000 0.262 313 I C 2.425 178.573 176.117 0.053 0.000 1.225 313 I CA 1.475 62.800 61.300 0.041 0.000 1.472 313 I CB -0.847 37.096 38.000 -0.095 0.000 1.094 313 I HN 0.187 nan 8.210 nan 0.000 0.454 314 Y N 1.910 122.246 120.300 0.059 0.000 2.421 314 Y HA -0.096 4.455 4.550 0.001 0.000 0.292 314 Y C 2.639 178.604 175.900 0.108 0.000 1.136 314 Y CA 1.066 59.216 58.100 0.084 0.000 1.255 314 Y CB -0.660 37.862 38.460 0.104 0.000 0.991 314 Y HN 0.301 nan 8.280 nan 0.000 0.552 315 Q N -0.959 118.982 119.800 0.235 0.000 2.368 315 Q HA -0.219 4.123 4.340 0.003 0.000 0.210 315 Q C 0.087 176.176 176.000 0.147 0.000 0.982 315 Q CA 0.524 56.422 55.803 0.159 0.000 0.884 315 Q CB -0.362 28.452 28.738 0.127 0.000 0.933 315 Q HN 0.453 nan 8.270 nan 0.000 0.460 316 Y N 1.929 122.239 120.300 0.017 0.000 2.721 316 Y HA -0.038 4.515 4.550 0.004 0.000 0.329 316 Y C -1.750 174.143 175.900 -0.012 0.000 1.211 316 Y CA -2.112 55.979 58.100 -0.015 0.000 1.512 316 Y CB 0.631 39.056 38.460 -0.058 0.000 1.249 316 Y HN -0.025 nan 8.280 nan 0.000 0.549 317 P HA -0.349 nan 4.420 nan 0.000 0.216 317 P C 1.272 178.378 177.300 -0.325 0.000 1.167 317 P CA 3.302 66.178 63.100 -0.372 0.000 0.914 317 P CB -0.025 31.408 31.700 -0.445 0.000 0.793 318 A N -1.014 121.507 122.820 -0.498 0.000 1.892 318 A HA -0.232 4.090 4.320 0.003 0.000 0.218 318 A C 2.281 179.820 177.584 -0.075 0.000 1.188 318 A CA 2.032 53.946 52.037 -0.205 0.000 0.631 318 A CB -1.708 17.242 19.000 -0.084 0.000 0.822 318 A HN 0.149 nan 8.150 nan 0.000 0.447 319 I N -0.543 120.025 120.570 -0.003 0.000 2.202 319 I HA -0.234 3.938 4.170 0.003 0.000 0.242 319 I C 2.456 178.589 176.117 0.027 0.000 1.091 319 I CA 1.685 62.992 61.300 0.012 0.000 1.368 319 I CB -0.487 37.514 38.000 0.002 0.000 1.058 319 I HN 0.475 nan 8.210 nan 0.000 0.410 320 N N 1.479 120.195 118.700 0.027 0.000 2.084 320 N HA -0.189 4.553 4.740 0.003 0.000 0.190 320 N C 1.835 177.343 175.510 -0.003 0.000 1.030 320 N CA 1.480 54.553 53.050 0.039 0.000 0.849 320 N CB -0.073 38.430 38.487 0.026 0.000 1.012 320 N HN 0.044 nan 8.380 nan 0.000 0.423 321 R N -0.438 120.036 120.500 -0.043 0.000 2.323 321 R HA 0.256 4.598 4.340 0.003 0.000 0.198 321 R C -0.178 176.081 176.300 -0.067 0.000 0.988 321 R CA 0.039 56.108 56.100 -0.052 0.000 1.041 321 R CB 0.079 30.339 30.300 -0.067 0.000 0.926 321 R HN 0.050 nan 8.270 nan 0.000 0.476 322 S N 0.602 116.255 115.700 -0.078 0.000 2.608 322 S HA 0.422 4.894 4.470 0.003 0.000 0.291 322 S C -2.378 172.099 174.600 -0.206 0.000 1.146 322 S CA -1.539 56.577 58.200 -0.140 0.000 1.043 322 S CB 1.666 64.783 63.200 -0.139 0.000 1.037 322 S HN -0.114 nan 8.310 nan 0.000 0.520 323 P HA 0.010 nan 4.420 nan 0.000 0.271 323 P C 0.539 177.504 177.300 -0.560 0.000 1.233 323 P CA -0.375 62.327 63.100 -0.664 0.000 0.795 323 P CB 0.250 31.026 31.700 -1.539 0.000 0.936 324 W N 1.591 122.601 121.300 -0.482 0.000 1.545 324 W HA -0.078 4.583 4.660 0.002 0.000 0.381 324 W C 0.911 177.235 176.519 -0.326 0.000 1.838 324 W CA 0.383 57.616 57.345 -0.187 0.000 2.048 324 W CB -1.690 27.804 29.460 0.057 0.000 1.545 324 W HN 0.744 nan 8.180 nan 0.000 0.839 325 W N -0.372 120.814 121.300 -0.190 0.000 1.862 325 W HA -0.390 4.272 4.660 0.002 0.000 0.235 325 W C 1.292 177.675 176.519 -0.226 0.000 0.948 325 W CA 2.453 59.469 57.345 -0.547 0.000 0.437 325 W CB -1.766 26.880 29.460 -1.358 0.000 1.947 325 W HN 0.487 nan 8.180 nan 0.000 1.538 326 Q N -0.085 119.447 119.800 -0.448 0.000 2.396 326 Q HA 0.144 4.486 4.340 0.003 0.000 0.220 326 Q C 2.392 178.325 176.000 -0.112 0.000 0.900 326 Q CA 0.579 56.234 55.803 -0.247 0.000 0.925 326 Q CB -0.032 28.469 28.738 -0.396 0.000 1.065 326 Q HN 0.507 nan 8.270 nan 0.000 0.535 327 R N 0.027 120.489 120.500 -0.062 0.000 2.070 327 R HA -0.092 4.250 4.340 0.003 0.000 0.233 327 R C 2.256 178.568 176.300 0.021 0.000 1.137 327 R CA 1.428 57.546 56.100 0.030 0.000 0.945 327 R CB -0.533 29.893 30.300 0.210 0.000 0.845 327 R HN 0.225 nan 8.270 nan 0.000 0.430 328 G N 0.652 109.521 108.800 0.114 0.000 2.479 328 G HA2 -0.314 3.648 3.960 0.003 0.000 0.220 328 G HA3 -0.314 3.648 3.960 0.003 0.000 0.220 328 G C 1.679 176.584 174.900 0.009 0.000 1.115 328 G CA 1.358 46.514 45.100 0.093 0.000 0.757 328 G HN 0.446 nan 8.290 nan 0.000 0.560 329 K N 0.612 121.012 120.400 -0.000 0.000 2.211 329 K HA 0.368 4.690 4.320 0.003 0.000 0.201 329 K C 2.202 178.770 176.600 -0.053 0.000 1.052 329 K CA 0.740 57.018 56.287 -0.015 0.000 0.973 329 K CB -0.389 32.114 32.500 0.005 0.000 0.766 329 K HN 0.384 nan 8.250 nan 0.000 0.466 330 I N 0.593 121.117 120.570 -0.077 0.000 2.617 330 I HA -0.059 4.113 4.170 0.003 0.000 0.256 330 I C 2.915 178.929 176.117 -0.171 0.000 1.167 330 I CA 0.838 62.082 61.300 -0.093 0.000 1.469 330 I CB -0.102 37.859 38.000 -0.065 0.000 1.098 330 I HN 0.343 nan 8.210 nan 0.000 0.436 331 A N 1.431 124.086 122.820 -0.276 0.000 1.873 331 A HA -0.207 4.115 4.320 0.003 0.000 0.215 331 A C 2.747 180.189 177.584 -0.236 0.000 1.186 331 A CA 2.172 53.951 52.037 -0.431 0.000 0.616 331 A CB -0.899 17.647 19.000 -0.757 0.000 0.823 331 A HN 0.387 nan 8.150 nan 0.000 0.442 332 R N -0.590 119.826 120.500 -0.140 0.000 2.081 332 R HA 0.154 4.496 4.340 0.003 0.000 0.235 332 R C 2.515 178.763 176.300 -0.086 0.000 1.131 332 R CA 2.173 58.222 56.100 -0.084 0.000 0.960 332 R CB -1.669 28.605 30.300 -0.042 0.000 0.856 332 R HN 0.894 nan 8.270 nan 0.000 0.436 333 A N 0.546 123.312 122.820 -0.090 0.000 1.898 333 A HA 0.089 4.411 4.320 0.003 0.000 0.216 333 A C 2.384 179.899 177.584 -0.114 0.000 1.181 333 A CA 1.511 53.499 52.037 -0.082 0.000 0.620 333 A CB -0.393 18.568 19.000 -0.065 0.000 0.819 333 A HN 0.498 nan 8.150 nan 0.000 0.442 334 L N -0.206 120.919 121.223 -0.164 0.000 2.056 334 L HA -0.017 4.325 4.340 0.003 0.000 0.207 334 L C 2.620 179.374 176.870 -0.194 0.000 1.078 334 L CA 2.125 56.824 54.840 -0.236 0.000 0.749 334 L CB -0.686 41.161 42.059 -0.353 0.000 0.901 334 L HN 0.322 nan 8.230 nan 0.000 0.433 335 A N -0.709 122.015 122.820 -0.159 0.000 2.019 335 A HA -0.033 4.289 4.320 0.003 0.000 0.219 335 A C 2.276 179.809 177.584 -0.084 0.000 1.164 335 A CA 1.402 53.371 52.037 -0.113 0.000 0.644 335 A CB -1.396 17.551 19.000 -0.088 0.000 0.805 335 A HN 0.538 nan 8.150 nan 0.000 0.449 336 G N -0.244 108.507 108.800 -0.081 0.000 2.394 336 G HA2 -0.137 3.824 3.960 0.003 0.000 0.214 336 G HA3 -0.137 3.824 3.960 0.003 0.000 0.214 336 G C 1.508 176.370 174.900 -0.063 0.000 1.176 336 G CA 0.755 45.819 45.100 -0.059 0.000 0.786 336 G HN 0.386 nan 8.290 nan 0.000 0.533 337 K N 0.006 120.356 120.400 -0.083 0.000 2.283 337 K HA 0.098 4.420 4.320 0.003 0.000 0.202 337 K C 2.263 178.809 176.600 -0.091 0.000 1.048 337 K CA 0.275 56.511 56.287 -0.086 0.000 0.948 337 K CB -0.306 32.133 32.500 -0.102 0.000 0.742 337 K HN 0.230 nan 8.250 nan 0.000 0.458 338 L N 0.658 121.820 121.223 -0.101 0.000 2.095 338 L HA 0.042 4.383 4.340 0.003 0.000 0.204 338 L C 2.315 179.150 176.870 -0.059 0.000 1.080 338 L CA 1.404 56.189 54.840 -0.091 0.000 0.759 338 L CB -1.138 40.857 42.059 -0.105 0.000 0.914 338 L HN 0.062 nan 8.230 nan 0.000 0.439 339 A N -0.582 122.209 122.820 -0.048 0.000 1.978 339 A HA -0.172 4.150 4.320 0.003 0.000 0.220 339 A C 2.290 179.872 177.584 -0.003 0.000 1.170 339 A CA 1.743 53.766 52.037 -0.024 0.000 0.636 339 A CB -0.665 18.324 19.000 -0.019 0.000 0.810 339 A HN 0.399 nan 8.150 nan 0.000 0.448 340 I N -0.828 119.734 120.570 -0.014 0.000 2.480 340 I HA -0.123 4.049 4.170 0.003 0.000 0.251 340 I C 2.845 178.960 176.117 -0.003 0.000 1.124 340 I CA 0.793 62.093 61.300 0.000 0.000 1.444 340 I CB -0.190 37.799 38.000 -0.018 0.000 1.098 340 I HN 0.313 nan 8.210 nan 0.000 0.428 341 A N 0.791 123.591 122.820 -0.034 0.000 1.930 341 A HA -0.077 4.244 4.320 0.003 0.000 0.217 341 A C 2.519 180.091 177.584 -0.019 0.000 1.175 341 A CA 1.631 53.640 52.037 -0.046 0.000 0.627 341 A CB -0.698 18.259 19.000 -0.073 0.000 0.815 341 A HN 0.390 nan 8.150 nan 0.000 0.443 342 A N -0.130 122.680 122.820 -0.017 0.000 1.898 342 A HA -0.130 4.192 4.320 0.003 0.000 0.216 342 A C 2.243 179.834 177.584 0.012 0.000 1.181 342 A CA 1.514 53.539 52.037 -0.020 0.000 0.620 342 A CB -0.396 18.576 19.000 -0.046 0.000 0.819 342 A HN 0.536 nan 8.150 nan 0.000 0.442 343 R N -0.854 119.691 120.500 0.075 0.000 2.075 343 R HA -0.032 4.310 4.340 0.003 0.000 0.232 343 R C 2.010 178.471 176.300 0.268 0.000 1.126 343 R CA 1.347 57.587 56.100 0.233 0.000 0.963 343 R CB -0.436 30.035 30.300 0.286 0.000 0.858 343 R HN 0.368 nan 8.270 nan 0.000 0.435 344 V N 1.444 121.445 119.914 0.146 0.000 2.358 344 V HA -0.211 3.911 4.120 0.003 0.000 0.246 344 V C 1.497 177.636 176.094 0.075 0.000 1.047 344 V CA 1.767 64.134 62.300 0.111 0.000 1.035 344 V CB -0.368 31.479 31.823 0.039 0.000 0.658 344 V HN 0.275 nan 8.190 nan 0.000 0.452 345 D N -1.314 119.114 120.400 0.046 0.000 2.218 345 D HA -0.185 4.456 4.640 0.003 0.000 0.204 345 D C 1.793 178.113 176.300 0.033 0.000 0.976 345 D CA 1.469 55.491 54.000 0.036 0.000 0.853 345 D CB 0.055 40.872 40.800 0.028 0.000 0.939 345 D HN 0.621 nan 8.370 nan 0.000 0.481 346 Y N -0.745 119.458 120.300 -0.162 0.000 2.396 346 Y HA 0.022 4.576 4.550 0.006 0.000 0.292 346 Y C 1.657 177.349 175.900 -0.345 0.000 1.128 346 Y CA 0.811 58.712 58.100 -0.332 0.000 1.194 346 Y CB -0.098 38.012 38.460 -0.583 0.000 1.124 346 Y HN -0.229 nan 8.280 nan 0.000 0.543 347 F N -1.307 118.647 119.950 0.006 0.000 2.317 347 F HA 0.070 4.597 4.527 -0.001 0.000 0.290 347 F C 2.752 178.516 175.800 -0.061 0.000 1.075 347 F CA 1.159 59.115 58.000 -0.074 0.000 1.380 347 F CB -0.969 38.052 39.000 0.035 0.000 1.093 347 F HN 0.063 nan 8.300 nan 0.000 0.524 348 S N -0.711 115.085 115.700 0.160 0.000 2.324 348 S HA 0.287 4.758 4.470 0.003 0.000 0.210 348 S C 1.965 176.591 174.600 0.043 0.000 1.027 348 S CA 1.383 59.637 58.200 0.089 0.000 0.945 348 S CB -0.482 62.769 63.200 0.085 0.000 0.908 348 S HN 0.561 nan 8.310 nan 0.000 0.496 349 G N 0.592 109.415 108.800 0.039 0.000 2.194 349 G HA2 -0.201 3.761 3.960 0.003 0.000 0.236 349 G HA3 -0.201 3.761 3.960 0.003 0.000 0.236 349 G C 0.042 174.979 174.900 0.062 0.000 0.987 349 G CA 0.593 45.713 45.100 0.033 0.000 0.635 349 G HN 0.752 nan 8.290 nan 0.000 0.520 350 E N -0.378 119.862 120.200 0.067 0.000 2.351 350 E HA 0.634 4.986 4.350 0.003 0.000 0.255 350 E C -0.698 175.979 176.600 0.129 0.000 1.188 350 E CA -1.016 55.439 56.400 0.092 0.000 0.940 350 E CB 0.357 30.099 29.700 0.070 0.000 1.094 350 E HN 0.319 nan 8.360 nan 0.000 0.474 351 Y N 0.489 120.796 120.300 0.013 0.000 2.447 351 Y HA 0.554 5.106 4.550 0.004 0.000 0.325 351 Y C -0.518 175.389 175.900 0.012 0.000 0.976 351 Y CA -0.445 57.662 58.100 0.012 0.000 1.280 351 Y CB 0.778 39.243 38.460 0.009 0.000 1.104 351 Y HN 0.467 nan 8.280 nan 0.000 0.486 352 I N 3.770 124.167 120.570 -0.288 0.000 2.460 352 I HA 0.762 4.934 4.170 0.003 0.000 0.277 352 I C 0.272 176.180 176.117 -0.348 0.000 1.057 352 I CA 0.095 61.273 61.300 -0.205 0.000 1.179 352 I CB 0.709 38.651 38.000 -0.097 0.000 1.329 352 I HN 0.869 nan 8.210 nan 0.000 0.478 353 A N 2.560 125.165 122.820 -0.358 0.000 2.574 353 A HA 0.586 4.907 4.320 0.003 0.000 0.283 353 A C 1.449 179.000 177.584 -0.054 0.000 1.270 353 A CA 0.864 52.756 52.037 -0.242 0.000 0.945 353 A CB -0.440 18.411 19.000 -0.248 0.000 1.127 353 A HN 1.462 nan 8.150 nan 0.000 0.522 354 E N -0.610 119.570 120.200 -0.033 0.000 2.482 354 E HA 0.090 4.442 4.350 0.003 0.000 0.196 354 E C 1.516 178.101 176.600 -0.024 0.000 1.047 354 E CA 1.299 57.695 56.400 -0.007 0.000 0.869 354 E CB -1.010 28.692 29.700 0.004 0.000 0.836 354 E HN 0.905 nan 8.360 nan 0.000 0.520 355 E N -0.460 119.708 120.200 -0.053 0.000 2.268 355 E HA 0.209 4.561 4.350 0.003 0.000 0.195 355 E C 2.200 178.773 176.600 -0.045 0.000 0.995 355 E CA 1.273 57.640 56.400 -0.055 0.000 0.836 355 E CB -1.120 28.532 29.700 -0.081 0.000 0.763 355 E HN 1.177 nan 8.360 nan 0.000 0.491 356 L N -1.063 120.139 121.223 -0.034 0.000 2.599 356 L HA 0.642 4.984 4.340 0.003 0.000 0.230 356 L C 2.542 179.418 176.870 0.009 0.000 1.141 356 L CA 1.846 56.681 54.840 -0.008 0.000 0.877 356 L CB -1.478 40.587 42.059 0.010 0.000 1.009 356 L HN 0.653 nan 8.230 nan 0.000 0.447 357 K N -0.616 119.785 120.400 0.001 0.000 2.387 357 K HA 0.374 4.696 4.320 0.003 0.000 0.197 357 K C 2.435 179.036 176.600 0.000 0.000 1.127 357 K CA 1.091 57.382 56.287 0.007 0.000 0.950 357 K CB -0.594 31.911 32.500 0.009 0.000 1.017 357 K HN 0.649 nan 8.250 nan 0.000 0.519 358 K N 0.851 121.245 120.400 -0.008 0.000 2.147 358 K HA 0.025 4.347 4.320 0.003 0.000 0.205 358 K C 2.366 178.958 176.600 -0.013 0.000 1.049 358 K CA 2.010 58.289 56.287 -0.012 0.000 0.936 358 K CB -1.081 31.407 32.500 -0.019 0.000 0.722 358 K HN 0.734 nan 8.250 nan 0.000 0.446 359 E N -0.272 119.919 120.200 -0.015 0.000 2.140 359 E HA 0.389 4.741 4.350 0.003 0.000 0.191 359 E C 2.365 178.970 176.600 0.008 0.000 0.973 359 E CA 0.922 57.314 56.400 -0.014 0.000 0.829 359 E CB -0.986 28.695 29.700 -0.032 0.000 0.781 359 E HN 0.930 nan 8.360 nan 0.000 0.466 360 L N 0.176 121.410 121.223 0.018 0.000 2.700 360 L HA 0.504 4.846 4.340 0.003 0.000 0.240 360 L C 2.266 179.144 176.870 0.014 0.000 1.162 360 L CA 2.494 57.349 54.840 0.026 0.000 0.874 360 L CB -1.681 40.396 42.059 0.030 0.000 1.001 360 L HN 0.717 nan 8.230 nan 0.000 0.447 361 E N -1.686 118.518 120.200 0.007 0.000 2.441 361 E HA 0.486 4.838 4.350 0.003 0.000 0.212 361 E C 2.189 178.790 176.600 0.001 0.000 0.840 361 E CA 1.099 57.501 56.400 0.004 0.000 1.143 361 E CB -0.240 29.461 29.700 0.002 0.000 1.153 361 E HN 0.976 nan 8.360 nan 0.000 0.539 362 A N 0.768 123.587 122.820 -0.002 0.000 2.016 362 A HA 0.246 4.568 4.320 0.003 0.000 0.217 362 A C 2.613 180.194 177.584 -0.004 0.000 1.162 362 A CA 2.106 54.140 52.037 -0.005 0.000 0.662 362 A CB -0.525 18.468 19.000 -0.012 0.000 0.812 362 A HN 0.605 nan 8.150 nan 0.000 0.450 363 R N -0.645 119.855 120.500 0.000 0.000 2.153 363 R HA 0.232 4.574 4.340 0.003 0.000 0.218 363 R C 2.219 178.519 176.300 -0.001 0.000 1.072 363 R CA 1.627 57.728 56.100 0.001 0.000 0.990 363 R CB -1.880 28.428 30.300 0.014 0.000 0.889 363 R HN 1.008 nan 8.270 nan 0.000 0.452 364 I N 0.520 121.091 120.570 0.002 0.000 2.546 364 I HA 0.187 4.359 4.170 0.003 0.000 0.255 364 I C 2.725 178.844 176.117 0.003 0.000 1.163 364 I CA 2.253 63.554 61.300 0.002 0.000 1.457 364 I CB -1.447 36.555 38.000 0.003 0.000 1.092 364 I HN 0.634 nan 8.210 nan 0.000 0.434 365 K N 0.686 121.088 120.400 0.002 0.000 2.044 365 K HA 0.068 4.390 4.320 0.003 0.000 0.204 365 K C 2.276 178.879 176.600 0.006 0.000 1.049 365 K CA 1.658 57.947 56.287 0.004 0.000 0.945 365 K CB -1.525 30.976 32.500 0.001 0.000 0.724 365 K HN 0.985 nan 8.250 nan 0.000 0.440 366 E N 0.105 120.308 120.200 0.004 0.000 2.396 366 E HA 0.162 4.514 4.350 0.003 0.000 0.200 366 E C 1.744 178.354 176.600 0.017 0.000 1.023 366 E CA 1.289 57.694 56.400 0.008 0.000 0.857 366 E CB -1.264 28.435 29.700 -0.002 0.000 0.775 366 E HN 1.105 nan 8.360 nan 0.000 0.525 367 I N 0.186 120.764 120.570 0.013 0.000 3.648 367 I HA 0.662 4.833 4.170 0.003 0.000 0.305 367 I C 1.562 177.698 176.117 0.032 0.000 1.345 367 I CA 0.876 62.189 61.300 0.022 0.000 1.325 367 I CB -1.465 36.541 38.000 0.011 0.000 1.188 367 I HN 0.452 nan 8.210 nan 0.000 0.460 368 K N 0.611 121.032 120.400 0.034 0.000 2.847 368 K HA 0.736 5.058 4.320 0.003 0.000 0.213 368 K C -0.120 176.504 176.600 0.039 0.000 1.174 368 K CA 0.490 56.794 56.287 0.028 0.000 1.095 368 K CB -0.499 32.010 32.500 0.015 0.000 1.581 368 K HN 1.627 nan 8.250 nan 0.000 0.514 369 E N -0.692 119.552 120.200 0.073 0.000 2.372 369 E HA 0.806 5.158 4.350 0.003 0.000 0.279 369 E C -0.466 176.212 176.600 0.131 0.000 0.946 369 E CA -0.183 56.278 56.400 0.102 0.000 0.769 369 E CB 0.994 30.837 29.700 0.239 0.000 1.230 369 E HN 1.088 nan 8.360 nan 0.000 0.442 370 K N 0.000 120.366 120.400 -0.057 0.000 2.780 370 K HA 0.000 4.322 4.320 0.003 0.000 0.191 370 K CA 0.000 56.206 56.287 -0.136 0.000 0.838 370 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543