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 3hly_1_B DATA FIRST_RESID 262 DATA SEQUENCE SVLIGYLSDY GYSDRLSQAI GRGLVKTGVA VEXVDLRAVD PQELIEAVSS DATA SEQUENCE ARGIVLGTPP SQPSEAVATA LSTIFAAAHN KQAIGLFDSY GGDDEPIDAL DATA SEQUENCE LAQFRNLGLH TAFPPIRVKD QPTEAIYQQC EESGTDLGQW LTRA 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 262 S HA 0.000 nan 4.470 nan 0.000 0.327 262 S C 0.000 174.641 174.600 0.068 0.000 1.055 262 S CA 0.000 58.235 58.200 0.059 0.000 1.107 262 S CB 0.000 63.231 63.200 0.052 0.000 0.593 263 V N 3.678 123.633 119.914 0.067 0.000 2.638 263 V HA 0.620 4.741 4.120 0.000 0.000 0.306 263 V C -0.706 175.426 176.094 0.064 0.000 1.052 263 V CA -0.734 61.606 62.300 0.068 0.000 0.885 263 V CB 1.630 33.503 31.823 0.084 0.000 0.999 263 V HN 0.837 nan 8.190 nan 0.000 0.424 264 L N 6.414 127.669 121.223 0.053 0.000 2.264 264 L HA 0.599 4.939 4.340 0.000 0.000 0.289 264 L C -0.486 176.434 176.870 0.084 0.000 1.044 264 L CA 0.361 55.239 54.840 0.062 0.000 0.807 264 L CB 0.760 42.844 42.059 0.041 0.000 1.192 264 L HN 0.538 nan 8.230 nan 0.000 0.425 265 I N 5.628 126.275 120.570 0.128 0.000 2.330 265 I HA 0.411 4.581 4.170 0.000 0.000 0.286 265 I C 0.562 176.850 176.117 0.284 0.000 1.025 265 I CA -0.413 61.002 61.300 0.191 0.000 1.197 265 I CB 1.211 39.316 38.000 0.175 0.000 1.358 265 I HN 0.767 nan 8.210 nan 0.000 0.467 266 G N 6.115 115.066 108.800 0.253 0.000 2.379 266 G HA2 0.658 4.619 3.960 0.000 0.000 0.327 266 G HA3 0.658 4.619 3.960 0.000 0.000 0.327 266 G C -1.295 173.828 174.900 0.371 0.000 1.145 266 G CA -0.195 45.047 45.100 0.237 0.000 0.905 266 G HN 0.599 nan 8.290 nan 0.000 0.466 267 Y N -0.230 120.128 120.300 0.096 0.000 2.779 267 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 267 Y C -1.890 174.081 175.900 0.119 0.000 1.252 267 Y CA -1.936 56.242 58.100 0.131 0.000 1.072 267 Y CB 0.719 39.345 38.460 0.277 0.000 1.343 267 Y HN 0.454 nan 8.280 nan 0.000 0.450 268 L N 2.557 123.850 121.223 0.118 0.000 2.295 268 L HA 0.624 4.964 4.340 0.000 0.000 0.285 268 L C -0.047 176.883 176.870 0.101 0.000 1.035 268 L CA -0.467 54.383 54.840 0.016 0.000 0.806 268 L CB 1.910 44.042 42.059 0.120 0.000 1.214 268 L HN 0.750 nan 8.230 nan 0.000 0.426 269 S N 1.228 116.901 115.700 -0.045 0.000 2.474 269 S HA 0.337 4.807 4.470 0.000 0.000 0.276 269 S C -0.037 174.635 174.600 0.119 0.000 1.227 269 S CA -0.531 57.710 58.200 0.068 0.000 1.050 269 S CB 0.709 63.897 63.200 -0.021 0.000 0.939 269 S HN 0.768 nan 8.310 nan 0.000 0.490 270 D N -0.333 120.164 120.400 0.162 0.000 2.876 270 D HA -0.203 4.437 4.640 0.000 0.000 0.196 270 D C -0.478 175.912 176.300 0.149 0.000 1.014 270 D CA 1.097 55.165 54.000 0.114 0.000 1.012 270 D CB -1.548 39.295 40.800 0.072 0.000 1.080 270 D HN 0.846 nan 8.370 nan 0.000 0.438 271 Y N 1.554 121.879 120.300 0.042 0.000 2.425 271 Y HA 0.393 4.944 4.550 0.000 0.000 0.347 271 Y C 1.450 177.365 175.900 0.024 0.000 0.976 271 Y CA 0.612 58.724 58.100 0.019 0.000 1.190 271 Y CB 0.404 38.888 38.460 0.039 0.000 1.136 271 Y HN 0.243 nan 8.280 nan 0.000 0.517 272 G N 4.468 113.067 108.800 -0.334 0.000 2.574 272 G HA2 -0.394 3.566 3.960 0.000 0.000 0.282 272 G HA3 -0.394 3.566 3.960 0.000 0.000 0.282 272 G C -0.426 174.297 174.900 -0.295 0.000 1.257 272 G CA 0.528 45.347 45.100 -0.469 0.000 0.956 272 G HN 0.745 nan 8.290 nan 0.000 0.560 273 Y N 1.572 121.896 120.300 0.040 0.000 2.676 273 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 273 Y C 2.576 178.568 175.900 0.153 0.000 1.128 273 Y CA 0.684 58.857 58.100 0.122 0.000 1.360 273 Y CB 0.259 38.818 38.460 0.165 0.000 1.176 273 Y HN 0.375 nan 8.280 nan 0.000 0.518 274 S N 0.099 115.972 115.700 0.289 0.000 2.359 274 S HA -0.223 4.247 4.470 0.000 0.000 0.223 274 S C 1.543 176.253 174.600 0.183 0.000 1.039 274 S CA 1.818 60.252 58.200 0.391 0.000 1.042 274 S CB -0.140 63.380 63.200 0.533 0.000 0.915 274 S HN 0.553 nan 8.310 nan 0.000 0.439 275 D N 0.968 121.498 120.400 0.217 0.000 2.127 275 D HA -0.133 4.508 4.640 0.000 0.000 0.190 275 D C 2.215 178.497 176.300 -0.030 0.000 1.000 275 D CA 1.292 55.361 54.000 0.114 0.000 0.839 275 D CB -0.273 40.626 40.800 0.164 0.000 0.955 275 D HN 0.390 nan 8.370 nan 0.000 0.446 276 R N -0.021 120.509 120.500 0.049 0.000 2.092 276 R HA 0.028 4.368 4.340 0.000 0.000 0.231 276 R C 2.622 178.910 176.300 -0.021 0.000 1.119 276 R CA 0.530 56.623 56.100 -0.011 0.000 0.970 276 R CB -0.361 29.979 30.300 0.066 0.000 0.864 276 R HN 0.239 nan 8.270 nan 0.000 0.440 277 L N 0.924 122.141 121.223 -0.010 0.000 2.072 277 L HA -0.144 4.196 4.340 0.000 0.000 0.205 277 L C 2.746 179.286 176.870 -0.551 0.000 1.079 277 L CA 1.494 56.181 54.840 -0.253 0.000 0.752 277 L CB -0.545 41.227 42.059 -0.478 0.000 0.906 277 L HN 0.279 nan 8.230 nan 0.000 0.436 278 S N -0.557 114.779 115.700 -0.605 0.000 2.368 278 S HA -0.245 4.225 4.470 0.000 0.000 0.225 278 S C 1.870 176.259 174.600 -0.352 0.000 1.030 278 S CA 1.000 58.862 58.200 -0.563 0.000 0.999 278 S CB -0.469 62.241 63.200 -0.816 0.000 0.844 278 S HN 0.470 nan 8.310 nan 0.000 0.459 279 Q N 1.165 120.793 119.800 -0.287 0.000 2.167 279 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 279 Q C 2.559 178.463 176.000 -0.160 0.000 0.970 279 Q CA 1.212 56.906 55.803 -0.182 0.000 0.855 279 Q CB -0.496 28.158 28.738 -0.141 0.000 0.911 279 Q HN 0.779 nan 8.270 nan 0.000 0.438 280 A N 0.956 123.669 122.820 -0.177 0.000 1.898 280 A HA -0.139 4.182 4.320 0.000 0.000 0.216 280 A C 2.029 179.529 177.584 -0.140 0.000 1.181 280 A CA 0.957 52.909 52.037 -0.142 0.000 0.620 280 A CB -0.495 18.462 19.000 -0.072 0.000 0.819 280 A HN 0.273 nan 8.150 nan 0.000 0.442 281 I N -0.196 120.263 120.570 -0.185 0.000 2.226 281 I HA -0.198 3.972 4.170 0.000 0.000 0.245 281 I C 2.684 178.746 176.117 -0.093 0.000 1.100 281 I CA 1.134 62.334 61.300 -0.166 0.000 1.374 281 I CB -0.567 37.328 38.000 -0.175 0.000 1.057 281 I HN 0.394 nan 8.210 nan 0.000 0.413 282 G N 0.592 109.339 108.800 -0.089 0.000 2.442 282 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 282 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 282 G C 1.813 176.690 174.900 -0.039 0.000 1.141 282 G CA 0.425 45.498 45.100 -0.045 0.000 0.763 282 G HN 0.299 nan 8.290 nan 0.000 0.554 283 R N -0.016 120.448 120.500 -0.061 0.000 2.075 283 R HA -0.036 4.304 4.340 0.000 0.000 0.232 283 R C 2.913 179.189 176.300 -0.040 0.000 1.126 283 R CA 1.034 57.104 56.100 -0.051 0.000 0.963 283 R CB -0.529 29.731 30.300 -0.067 0.000 0.858 283 R HN 0.364 nan 8.270 nan 0.000 0.435 284 G N 0.967 109.738 108.800 -0.049 0.000 2.408 284 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 284 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 284 G C 1.275 176.169 174.900 -0.010 0.000 1.150 284 G CA 0.159 45.236 45.100 -0.038 0.000 0.776 284 G HN 0.044 nan 8.290 nan 0.000 0.542 285 L N 1.310 122.533 121.223 0.000 0.000 2.005 285 L HA -0.019 4.321 4.340 0.000 0.000 0.207 285 L C 3.270 180.155 176.870 0.026 0.000 1.072 285 L CA 1.636 56.494 54.840 0.030 0.000 0.744 285 L CB -0.899 41.187 42.059 0.044 0.000 0.895 285 L HN 0.240 nan 8.230 nan 0.000 0.433 286 V N -3.095 116.827 119.914 0.013 0.000 2.594 286 V HA -0.261 3.859 4.120 0.000 0.000 0.253 286 V C 2.397 178.497 176.094 0.009 0.000 1.069 286 V CA 1.466 63.773 62.300 0.012 0.000 1.082 286 V CB -1.048 30.778 31.823 0.006 0.000 0.680 286 V HN 0.382 nan 8.190 nan 0.000 0.469 287 K N 1.610 122.012 120.400 0.004 0.000 2.032 287 K HA -0.153 4.167 4.320 0.000 0.000 0.209 287 K C 2.279 178.884 176.600 0.009 0.000 1.048 287 K CA 2.166 58.455 56.287 0.002 0.000 0.927 287 K CB -0.749 31.750 32.500 -0.003 0.000 0.712 287 K HN 0.760 nan 8.250 nan 0.000 0.441 288 T N -2.136 112.428 114.554 0.017 0.000 3.155 288 T HA 0.046 4.396 4.350 0.000 0.000 0.264 288 T C 1.333 176.045 174.700 0.020 0.000 1.160 288 T CA 0.783 62.896 62.100 0.022 0.000 1.075 288 T CB -0.200 68.690 68.868 0.037 0.000 0.921 288 T HN 0.441 nan 8.240 nan 0.000 0.533 289 G N 0.168 108.979 108.800 0.017 0.000 2.157 289 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 289 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 289 G C 0.049 174.962 174.900 0.022 0.000 0.979 289 G CA -0.065 45.044 45.100 0.016 0.000 0.650 289 G HN 0.721 nan 8.290 nan 0.000 0.529 290 V N 1.183 121.115 119.914 0.031 0.000 2.686 290 V HA 0.617 4.737 4.120 0.000 0.000 0.295 290 V C 1.077 177.193 176.094 0.037 0.000 1.055 290 V CA -0.013 62.311 62.300 0.040 0.000 1.050 290 V CB 1.470 33.328 31.823 0.059 0.000 0.984 290 V HN 1.123 nan 8.190 nan 0.000 0.482 291 A N 5.048 127.891 122.820 0.037 0.000 2.362 291 A HA 0.581 4.901 4.320 0.000 0.000 0.276 291 A C -0.376 177.234 177.584 0.044 0.000 1.153 291 A CA -0.259 51.799 52.037 0.036 0.000 0.813 291 A CB 0.342 19.362 19.000 0.033 0.000 1.081 291 A HN 0.660 nan 8.150 nan 0.000 0.507 292 V N 3.698 123.638 119.914 0.043 0.000 2.370 292 V HA 0.320 4.440 4.120 0.000 0.000 0.283 292 V C 0.363 176.491 176.094 0.056 0.000 1.023 292 V CA -0.350 61.980 62.300 0.051 0.000 0.857 292 V CB 1.092 32.942 31.823 0.045 0.000 0.985 292 V HN 1.090 nan 8.190 nan 0.000 0.443 296 D N 3.353 123.634 120.400 -0.199 0.000 2.359 296 D HA 0.443 5.083 4.640 0.000 0.000 0.230 296 D C 1.029 177.219 176.300 -0.184 0.000 1.118 296 D CA -0.279 53.524 54.000 -0.328 0.000 0.844 296 D CB 1.417 42.062 40.800 -0.259 0.000 1.059 296 D HN 0.479 nan 8.370 nan 0.000 0.493 297 L N 3.144 124.265 121.223 -0.171 0.000 2.551 297 L HA -0.094 4.246 4.340 0.000 0.000 0.230 297 L C 2.136 178.950 176.870 -0.094 0.000 1.163 297 L CA 0.723 55.500 54.840 -0.105 0.000 0.826 297 L CB -0.219 41.788 42.059 -0.086 0.000 0.943 297 L HN 0.328 nan 8.230 nan 0.000 0.452 298 R N -0.028 120.410 120.500 -0.105 0.000 2.100 298 R HA 0.070 4.410 4.340 0.000 0.000 0.220 298 R C 2.099 178.358 176.300 -0.067 0.000 1.091 298 R CA 1.117 57.167 56.100 -0.084 0.000 0.986 298 R CB -0.139 30.111 30.300 -0.084 0.000 0.888 298 R HN 0.303 nan 8.270 nan 0.000 0.444 299 A N 0.586 123.365 122.820 -0.069 0.000 2.324 299 A HA 0.157 4.477 4.320 0.000 0.000 0.220 299 A C 0.636 178.195 177.584 -0.042 0.000 1.209 299 A CA -0.343 51.664 52.037 -0.050 0.000 0.918 299 A CB 0.531 19.504 19.000 -0.045 0.000 0.959 299 A HN 0.079 nan 8.150 nan 0.000 0.507 300 V N 2.128 122.014 119.914 -0.047 0.000 2.599 300 V HA 0.357 4.477 4.120 0.000 0.000 0.300 300 V C 0.216 176.295 176.094 -0.025 0.000 1.034 300 V CA 0.641 62.921 62.300 -0.033 0.000 1.115 300 V CB 0.133 31.936 31.823 -0.033 0.000 0.934 300 V HN 0.591 nan 8.190 nan 0.000 0.485 301 D N 6.912 127.303 120.400 -0.016 0.000 2.371 301 D HA 0.304 4.944 4.640 0.000 0.000 0.256 301 D C -1.617 174.677 176.300 -0.009 0.000 1.193 301 D CA -0.859 53.135 54.000 -0.011 0.000 0.881 301 D CB 0.697 41.493 40.800 -0.006 0.000 1.143 301 D HN 0.685 nan 8.370 nan 0.000 0.473 302 P HA -0.115 nan 4.420 nan 0.000 0.222 302 P C 2.034 179.335 177.300 0.001 0.000 1.142 302 P CA 2.026 65.122 63.100 -0.006 0.000 0.788 302 P CB 0.250 31.946 31.700 -0.007 0.000 0.767 303 Q N -0.220 119.581 119.800 0.002 0.000 2.083 303 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 303 Q C 2.228 178.234 176.000 0.009 0.000 0.969 303 Q CA 2.049 57.856 55.803 0.006 0.000 0.838 303 Q CB -1.892 26.849 28.738 0.005 0.000 0.900 303 Q HN 0.394 nan 8.270 nan 0.000 0.436 304 E N 0.406 120.611 120.200 0.007 0.000 2.028 304 E HA 0.077 4.427 4.350 0.000 0.000 0.190 304 E C 2.085 178.693 176.600 0.013 0.000 0.984 304 E CA 1.260 57.666 56.400 0.010 0.000 0.800 304 E CB -0.774 28.930 29.700 0.008 0.000 0.758 304 E HN 0.617 nan 8.360 nan 0.000 0.448 305 L N 0.086 121.313 121.223 0.006 0.000 2.021 305 L HA -0.150 4.190 4.340 0.000 0.000 0.215 305 L C 2.552 179.431 176.870 0.015 0.000 1.074 305 L CA 2.340 57.184 54.840 0.005 0.000 0.760 305 L CB -0.478 41.576 42.059 -0.008 0.000 0.889 305 L HN 0.430 nan 8.230 nan 0.000 0.433 306 I N -0.041 120.539 120.570 0.016 0.000 2.264 306 I HA -0.245 3.925 4.170 0.000 0.000 0.248 306 I C 2.551 178.690 176.117 0.037 0.000 1.111 306 I CA 2.082 63.399 61.300 0.028 0.000 1.382 306 I CB -0.791 37.225 38.000 0.026 0.000 1.060 306 I HN 0.478 nan 8.210 nan 0.000 0.418 307 E N 0.593 120.812 120.200 0.031 0.000 2.028 307 E HA -0.106 4.244 4.350 0.000 0.000 0.191 307 E C 2.336 178.961 176.600 0.042 0.000 0.988 307 E CA 1.414 57.835 56.400 0.035 0.000 0.799 307 E CB -1.438 28.279 29.700 0.027 0.000 0.755 307 E HN 0.684 nan 8.360 nan 0.000 0.447 308 A N 0.486 123.327 122.820 0.036 0.000 1.908 308 A HA -0.040 4.281 4.320 0.000 0.000 0.218 308 A C 2.723 180.336 177.584 0.047 0.000 1.181 308 A CA 2.112 54.173 52.037 0.040 0.000 0.627 308 A CB -0.667 18.354 19.000 0.034 0.000 0.818 308 A HN 0.515 nan 8.150 nan 0.000 0.445 309 V N -0.258 119.683 119.914 0.045 0.000 2.427 309 V HA -0.197 3.923 4.120 0.000 0.000 0.248 309 V C 2.709 178.855 176.094 0.087 0.000 1.051 309 V CA 2.122 64.452 62.300 0.050 0.000 1.048 309 V CB -0.924 30.926 31.823 0.045 0.000 0.666 309 V HN 0.538 nan 8.190 nan 0.000 0.456 310 S N 1.244 117.004 115.700 0.100 0.000 2.353 310 S HA -0.201 4.269 4.470 0.000 0.000 0.222 310 S C 2.190 176.885 174.600 0.159 0.000 1.035 310 S CA 1.947 60.230 58.200 0.139 0.000 1.025 310 S CB -0.378 62.875 63.200 0.088 0.000 0.902 310 S HN 0.818 nan 8.310 nan 0.000 0.440 311 S N 1.608 117.371 115.700 0.105 0.000 2.470 311 S HA 0.378 4.848 4.470 0.000 0.000 0.225 311 S C 0.879 175.538 174.600 0.099 0.000 1.006 311 S CA 0.253 58.510 58.200 0.095 0.000 0.934 311 S CB -0.410 62.828 63.200 0.063 0.000 0.778 311 S HN 0.510 nan 8.310 nan 0.000 0.517 312 A N 2.024 124.896 122.820 0.086 0.000 2.540 312 A HA 0.322 4.643 4.320 0.000 0.000 0.239 312 A C 1.198 178.826 177.584 0.074 0.000 1.061 312 A CA -0.310 51.767 52.037 0.066 0.000 0.758 312 A CB 0.124 19.148 19.000 0.040 0.000 0.991 312 A HN 0.533 nan 8.150 nan 0.000 0.502 313 R N 1.819 122.369 120.500 0.083 0.000 2.223 313 R HA 0.158 4.498 4.340 0.000 0.000 0.198 313 R C 0.899 177.261 176.300 0.103 0.000 0.984 313 R CA 0.745 56.913 56.100 0.114 0.000 1.018 313 R CB 0.391 30.769 30.300 0.130 0.000 0.945 313 R HN 0.757 nan 8.270 nan 0.000 0.479 314 G N 0.433 109.271 108.800 0.063 0.000 2.612 314 G HA2 0.662 4.622 3.960 0.000 0.000 0.298 314 G HA3 0.662 4.622 3.960 0.000 0.000 0.298 314 G C -1.213 173.668 174.900 -0.031 0.000 1.336 314 G CA -0.588 44.521 45.100 0.014 0.000 0.953 314 G HN -0.043 nan 8.290 nan 0.000 0.482 315 I N 0.557 121.064 120.570 -0.106 0.000 2.569 315 I HA 0.431 4.601 4.170 0.000 0.000 0.290 315 I C -0.796 175.240 176.117 -0.135 0.000 1.088 315 I CA -1.024 60.204 61.300 -0.120 0.000 1.047 315 I CB 2.573 40.448 38.000 -0.209 0.000 1.237 315 I HN 0.145 nan 8.210 nan 0.000 0.421 316 V N 6.545 126.447 119.914 -0.020 0.000 2.531 316 V HA 0.523 4.643 4.120 0.000 0.000 0.301 316 V C -0.820 175.329 176.094 0.092 0.000 1.034 316 V CA -0.599 61.742 62.300 0.068 0.000 0.865 316 V CB 2.237 34.197 31.823 0.228 0.000 0.995 316 V HN 0.451 nan 8.190 nan 0.000 0.424 317 L N 4.411 125.644 121.223 0.018 0.000 2.386 317 L HA 0.946 5.286 4.340 0.000 0.000 0.271 317 L C 0.239 176.900 176.870 -0.349 0.000 0.993 317 L CA 0.096 54.905 54.840 -0.052 0.000 0.819 317 L CB 2.051 44.073 42.059 -0.062 0.000 1.294 317 L HN 0.678 nan 8.230 nan 0.000 0.414 318 G N 1.550 110.016 108.800 -0.557 0.000 2.332 318 G HA2 0.452 4.412 3.960 0.000 0.000 0.310 318 G HA3 0.452 4.412 3.960 0.000 0.000 0.310 318 G C -0.277 174.375 174.900 -0.414 0.000 1.123 318 G CA -0.034 44.290 45.100 -1.294 0.000 0.873 318 G HN 0.833 nan 8.290 nan 0.000 0.460 319 T N 2.070 116.443 114.554 -0.302 0.000 2.800 319 T HA 0.199 4.549 4.350 0.000 0.000 0.283 319 T C -1.920 172.850 174.700 0.116 0.000 0.999 319 T CA -0.825 61.258 62.100 -0.027 0.000 1.176 319 T CB 0.978 69.862 68.868 0.027 0.000 0.973 319 T HN 0.389 nan 8.240 nan 0.000 0.519 320 P HA 0.359 nan 4.420 nan 0.000 0.278 320 P C -2.643 174.763 177.300 0.178 0.000 1.258 320 P CA -2.330 60.866 63.100 0.160 0.000 0.811 320 P CB 0.198 31.931 31.700 0.055 0.000 1.063 321 P HA -0.037 nan 4.420 nan 0.000 0.269 321 P C 1.118 178.427 177.300 0.016 0.000 1.209 321 P CA 0.284 63.378 63.100 -0.010 0.000 0.776 321 P CB 0.419 31.883 31.700 -0.393 0.000 0.876 322 S N 1.756 117.486 115.700 0.050 0.000 2.382 322 S HA -0.133 4.337 4.470 0.000 0.000 0.228 322 S C 1.242 175.847 174.600 0.008 0.000 1.027 322 S CA 1.781 60.003 58.200 0.036 0.000 0.991 322 S CB -0.720 62.506 63.200 0.043 0.000 0.823 322 S HN 0.738 nan 8.310 nan 0.000 0.469 323 Q N 2.007 121.799 119.800 -0.013 0.000 2.508 323 Q HA 0.604 4.944 4.340 0.000 0.000 0.247 323 Q C -2.674 173.292 176.000 -0.057 0.000 1.047 323 Q CA -1.920 53.868 55.803 -0.025 0.000 0.783 323 Q CB 0.585 29.311 28.738 -0.020 0.000 1.172 323 Q HN 0.613 nan 8.270 nan 0.000 0.515 324 P HA 0.478 nan 4.420 nan 0.000 0.287 324 P C -0.031 177.230 177.300 -0.065 0.000 1.279 324 P CA -0.223 62.827 63.100 -0.083 0.000 0.867 324 P CB 1.750 33.407 31.700 -0.071 0.000 1.127 325 S N -0.337 115.316 115.700 -0.079 0.000 2.580 325 S HA 0.170 4.641 4.470 0.000 0.000 0.266 325 S C 1.580 176.153 174.600 -0.045 0.000 1.354 325 S CA 0.536 58.700 58.200 -0.060 0.000 1.008 325 S CB -0.248 62.911 63.200 -0.067 0.000 0.898 325 S HN 0.617 nan 8.310 nan 0.000 0.555 326 E N 1.264 121.442 120.200 -0.035 0.000 2.153 326 E HA 0.028 4.378 4.350 0.000 0.000 0.194 326 E C 2.320 178.903 176.600 -0.029 0.000 0.988 326 E CA 1.690 58.074 56.400 -0.026 0.000 0.811 326 E CB -1.331 28.357 29.700 -0.021 0.000 0.746 326 E HN 1.024 nan 8.360 nan 0.000 0.466 327 A N 0.373 123.172 122.820 -0.036 0.000 1.855 327 A HA 0.030 4.350 4.320 0.000 0.000 0.215 327 A C 2.729 180.286 177.584 -0.046 0.000 1.191 327 A CA 1.766 53.780 52.037 -0.039 0.000 0.613 327 A CB -0.597 18.377 19.000 -0.043 0.000 0.829 327 A HN 0.458 nan 8.150 nan 0.000 0.442 328 V N 0.074 119.954 119.914 -0.056 0.000 2.287 328 V HA -0.280 3.840 4.120 0.000 0.000 0.248 328 V C 3.083 179.145 176.094 -0.053 0.000 1.053 328 V CA 2.076 64.338 62.300 -0.064 0.000 1.027 328 V CB -1.373 30.403 31.823 -0.079 0.000 0.646 328 V HN 0.622 nan 8.190 nan 0.000 0.447 329 A N 0.802 123.601 122.820 -0.035 0.000 1.908 329 A HA -0.271 4.050 4.320 0.000 0.000 0.218 329 A C 2.488 180.066 177.584 -0.010 0.000 1.181 329 A CA 2.790 54.821 52.037 -0.010 0.000 0.627 329 A CB -1.062 17.939 19.000 0.002 0.000 0.818 329 A HN 0.676 nan 8.150 nan 0.000 0.445 330 T N -2.475 112.068 114.554 -0.018 0.000 2.951 330 T HA 0.184 4.535 4.350 0.000 0.000 0.268 330 T C 1.892 176.571 174.700 -0.037 0.000 1.073 330 T CA 1.449 63.540 62.100 -0.015 0.000 1.134 330 T CB -0.460 68.400 68.868 -0.014 0.000 0.884 330 T HN 0.547 nan 8.240 nan 0.000 0.479 331 A N 1.908 124.693 122.820 -0.057 0.000 1.858 331 A HA 0.136 4.456 4.320 0.000 0.000 0.216 331 A C 2.287 179.785 177.584 -0.144 0.000 1.190 331 A CA 1.399 53.388 52.037 -0.080 0.000 0.617 331 A CB -0.947 18.005 19.000 -0.080 0.000 0.827 331 A HN 0.416 nan 8.150 nan 0.000 0.443 332 L N 0.386 121.492 121.223 -0.195 0.000 2.012 332 L HA -0.158 4.182 4.340 0.000 0.000 0.210 332 L C 2.834 179.364 176.870 -0.566 0.000 1.073 332 L CA 2.298 56.862 54.840 -0.460 0.000 0.748 332 L CB -1.028 40.830 42.059 -0.336 0.000 0.891 332 L HN 0.335 nan 8.230 nan 0.000 0.431 333 S N -1.245 114.384 115.700 -0.117 0.000 2.370 333 S HA -0.205 4.265 4.470 0.000 0.000 0.226 333 S C 1.961 176.588 174.600 0.044 0.000 1.033 333 S CA 1.765 60.032 58.200 0.111 0.000 1.011 333 S CB -0.580 62.682 63.200 0.103 0.000 0.852 333 S HN 0.515 nan 8.310 nan 0.000 0.457 334 T N 2.693 117.232 114.554 -0.026 0.000 2.746 334 T HA 0.020 4.370 4.350 0.000 0.000 0.267 334 T C 1.751 176.445 174.700 -0.010 0.000 1.039 334 T CA 1.119 63.215 62.100 -0.006 0.000 1.142 334 T CB -0.428 68.429 68.868 -0.018 0.000 0.866 334 T HN 0.318 nan 8.240 nan 0.000 0.444 335 I N 0.140 120.647 120.570 -0.105 0.000 2.142 335 I HA -0.146 4.025 4.170 0.000 0.000 0.240 335 I C 2.096 178.244 176.117 0.052 0.000 1.078 335 I CA 1.621 62.874 61.300 -0.078 0.000 1.343 335 I CB -0.514 37.367 38.000 -0.199 0.000 1.046 335 I HN 0.229 nan 8.210 nan 0.000 0.405 336 F N 0.958 120.958 119.950 0.083 0.000 2.095 336 F HA -0.262 4.265 4.527 0.000 0.000 0.298 336 F C 2.689 178.505 175.800 0.027 0.000 1.104 336 F CA 0.849 58.852 58.000 0.006 0.000 1.232 336 F CB -0.513 38.430 39.000 -0.095 0.000 0.987 336 F HN 0.048 nan 8.300 nan 0.000 0.475 337 A N -0.276 122.674 122.820 0.215 0.000 2.070 337 A HA 0.025 4.345 4.320 0.000 0.000 0.220 337 A C 2.068 179.727 177.584 0.125 0.000 1.159 337 A CA 1.609 53.728 52.037 0.136 0.000 0.656 337 A CB -0.782 18.276 19.000 0.097 0.000 0.800 337 A HN 0.343 nan 8.150 nan 0.000 0.453 338 A N -1.325 121.576 122.820 0.134 0.000 2.288 338 A HA 0.676 4.996 4.320 0.000 0.000 0.216 338 A C 1.210 178.908 177.584 0.190 0.000 1.199 338 A CA 0.647 52.769 52.037 0.143 0.000 0.891 338 A CB -0.421 18.643 19.000 0.108 0.000 0.923 338 A HN 0.874 nan 8.150 nan 0.000 0.500 339 A N 0.812 123.746 122.820 0.189 0.000 2.445 339 A HA 0.546 4.866 4.320 0.000 0.000 0.242 339 A C 0.050 177.737 177.584 0.172 0.000 1.075 339 A CA 0.267 52.394 52.037 0.150 0.000 0.777 339 A CB -0.247 18.938 19.000 0.309 0.000 1.013 339 A HN 0.902 nan 8.150 nan 0.000 0.493 340 H N -1.519 117.627 119.070 0.127 0.000 2.985 340 H HA 0.478 5.035 4.556 0.000 0.000 0.360 340 H C 0.225 175.614 175.328 0.103 0.000 1.221 340 H CA -0.422 55.688 56.048 0.103 0.000 1.121 340 H CB 0.533 30.343 29.762 0.080 0.000 1.854 340 H HN 0.526 nan 8.280 nan 0.000 0.551 341 N N -0.176 118.672 118.700 0.246 0.000 2.585 341 N HA -0.152 4.588 4.740 0.000 0.000 0.188 341 N C 0.512 176.151 175.510 0.214 0.000 1.102 341 N CA 0.726 53.884 53.050 0.181 0.000 0.920 341 N CB 0.135 38.710 38.487 0.147 0.000 0.963 341 N HN 0.344 nan 8.380 nan 0.000 0.447 342 K N 0.174 120.795 120.400 0.368 0.000 2.387 342 K HA 0.078 4.398 4.320 0.000 0.000 0.198 342 K C 0.139 176.875 176.600 0.226 0.000 1.022 342 K CA 0.162 56.641 56.287 0.320 0.000 1.128 342 K CB 0.098 32.818 32.500 0.366 0.000 0.853 342 K HN 0.708 nan 8.250 nan 0.000 0.523 343 Q N -1.134 118.699 119.800 0.056 0.000 2.445 343 Q HA 0.738 5.079 4.340 0.000 0.000 0.281 343 Q C -0.963 175.024 176.000 -0.022 0.000 1.101 343 Q CA -1.052 54.756 55.803 0.009 0.000 0.833 343 Q CB 1.731 30.351 28.738 -0.197 0.000 1.416 343 Q HN -0.091 nan 8.270 nan 0.000 0.451 344 A N 0.683 123.453 122.820 -0.083 0.000 2.281 344 A HA 0.767 5.087 4.320 0.000 0.000 0.329 344 A C -1.088 176.322 177.584 -0.291 0.000 1.122 344 A CA -0.687 51.192 52.037 -0.263 0.000 0.850 344 A CB 1.120 19.818 19.000 -0.504 0.000 1.207 344 A HN 0.652 nan 8.150 nan 0.000 0.495 345 I N 0.209 120.549 120.570 -0.383 0.000 2.548 345 I HA 0.643 4.813 4.170 0.000 0.000 0.287 345 I C 0.017 175.792 176.117 -0.569 0.000 1.103 345 I CA 0.037 61.054 61.300 -0.471 0.000 1.049 345 I CB 1.817 39.476 38.000 -0.568 0.000 1.232 345 I HN 0.744 nan 8.210 nan 0.000 0.429 346 G N 7.565 116.008 108.800 -0.596 0.000 2.452 346 G HA2 0.719 4.679 3.960 0.000 0.000 0.324 346 G HA3 0.719 4.679 3.960 0.000 0.000 0.324 346 G C -1.522 173.240 174.900 -0.230 0.000 1.214 346 G CA -0.611 43.932 45.100 -0.929 0.000 0.947 346 G HN 0.610 nan 8.290 nan 0.000 0.478 347 L N 0.840 122.056 121.223 -0.010 0.000 2.354 347 L HA 0.767 5.107 4.340 0.000 0.000 0.264 347 L C -0.762 176.298 176.870 0.316 0.000 1.008 347 L CA -1.042 53.860 54.840 0.103 0.000 0.819 347 L CB 2.346 44.420 42.059 0.025 0.000 1.339 347 L HN 0.689 nan 8.230 nan 0.000 0.420 348 F N -1.746 118.289 119.950 0.141 0.000 2.631 348 F HA 0.547 5.074 4.527 0.000 0.000 0.308 348 F C -1.061 174.801 175.800 0.103 0.000 1.097 348 F CA -1.154 56.915 58.000 0.115 0.000 0.952 348 F CB 1.067 40.124 39.000 0.095 0.000 1.307 348 F HN 0.218 nan 8.300 nan 0.000 0.450 349 D N 1.827 122.381 120.400 0.256 0.000 2.348 349 D HA 0.141 4.782 4.640 0.000 0.000 0.253 349 D C 1.080 177.563 176.300 0.303 0.000 1.161 349 D CA 0.386 54.488 54.000 0.170 0.000 0.876 349 D CB 1.882 42.772 40.800 0.151 0.000 1.160 349 D HN 0.745 nan 8.370 nan 0.000 0.459 350 S N 3.113 118.903 115.700 0.151 0.000 2.428 350 S HA -0.214 4.256 4.470 0.000 0.000 0.230 350 S C 1.072 175.758 174.600 0.144 0.000 1.014 350 S CA 0.039 58.353 58.200 0.189 0.000 0.957 350 S CB -0.436 62.760 63.200 -0.007 0.000 0.784 350 S HN 0.576 nan 8.310 nan 0.000 0.499 351 Y N 1.455 121.724 120.300 -0.051 0.000 3.078 351 Y HA -0.163 4.387 4.550 0.000 0.000 0.202 351 Y C 0.686 176.471 175.900 -0.192 0.000 1.322 351 Y CA -0.167 57.909 58.100 -0.041 0.000 1.118 351 Y CB -1.452 37.069 38.460 0.102 0.000 1.343 351 Y HN 0.310 nan 8.280 nan 0.000 0.499 352 G N 0.368 108.812 108.800 -0.593 0.000 3.605 352 G HA2 0.502 4.462 3.960 0.000 0.000 0.277 352 G HA3 0.502 4.462 3.960 0.000 0.000 0.277 352 G C 1.212 175.921 174.900 -0.317 0.000 1.093 352 G CA 0.592 45.214 45.100 -0.796 0.000 0.821 352 G HN 1.674 nan 8.290 nan 0.000 0.532 353 G N -0.512 108.125 108.800 -0.272 0.000 4.244 353 G HA2 0.090 4.050 3.960 0.000 0.000 0.222 353 G HA3 0.090 4.050 3.960 0.000 0.000 0.222 353 G C 0.282 175.200 174.900 0.030 0.000 1.665 353 G CA 0.518 45.560 45.100 -0.098 0.000 1.315 353 G HN 1.171 nan 8.290 nan 0.000 0.637 354 D N 2.456 122.924 120.400 0.113 0.000 2.434 354 D HA 0.544 5.184 4.640 0.000 0.000 0.275 354 D C -0.392 176.007 176.300 0.164 0.000 1.172 354 D CA 0.359 54.427 54.000 0.112 0.000 0.916 354 D CB -0.017 40.829 40.800 0.076 0.000 1.041 354 D HN 0.744 nan 8.370 nan 0.000 0.501 355 D N -0.873 119.626 120.400 0.165 0.000 2.433 355 D HA 0.344 4.984 4.640 0.000 0.000 0.236 355 D C -0.185 176.186 176.300 0.119 0.000 1.026 355 D CA -0.543 53.567 54.000 0.183 0.000 0.884 355 D CB 1.845 42.796 40.800 0.252 0.000 1.384 355 D HN 0.368 nan 8.370 nan 0.000 0.477 356 E N 0.680 120.943 120.200 0.105 0.000 2.534 356 E HA -0.004 4.346 4.350 0.000 0.000 0.264 356 E C -2.063 174.581 176.600 0.075 0.000 0.981 356 E CA -0.896 55.551 56.400 0.079 0.000 0.948 356 E CB 0.249 29.999 29.700 0.083 0.000 0.934 356 E HN 0.108 nan 8.360 nan 0.000 0.459 357 P HA -0.042 nan 4.420 nan 0.000 0.264 357 P C 0.431 177.763 177.300 0.053 0.000 1.193 357 P CA 0.316 63.446 63.100 0.050 0.000 0.763 357 P CB 0.495 32.215 31.700 0.033 0.000 0.810 358 I N 2.554 123.158 120.570 0.056 0.000 2.361 358 I HA -0.238 3.933 4.170 0.000 0.000 0.251 358 I C 1.202 177.352 176.117 0.054 0.000 1.133 358 I CA 1.582 62.917 61.300 0.059 0.000 1.413 358 I CB 0.072 38.108 38.000 0.059 0.000 1.073 358 I HN 0.313 nan 8.210 nan 0.000 0.424 359 D N 0.960 121.383 120.400 0.038 0.000 2.264 359 D HA -0.115 4.525 4.640 0.000 0.000 0.208 359 D C 2.158 178.470 176.300 0.019 0.000 0.966 359 D CA 1.179 55.195 54.000 0.026 0.000 0.864 359 D CB 0.117 40.927 40.800 0.016 0.000 0.933 359 D HN 0.504 nan 8.370 nan 0.000 0.499 360 A N 0.833 123.663 122.820 0.017 0.000 1.898 360 A HA -0.103 4.217 4.320 0.000 0.000 0.216 360 A C 2.366 179.944 177.584 -0.011 0.000 1.181 360 A CA 0.736 52.768 52.037 -0.009 0.000 0.620 360 A CB -0.641 18.352 19.000 -0.011 0.000 0.819 360 A HN 0.176 nan 8.150 nan 0.000 0.442 361 L N -1.074 120.179 121.223 0.049 0.000 2.093 361 L HA -0.142 4.198 4.340 0.000 0.000 0.208 361 L C 2.532 179.513 176.870 0.184 0.000 1.085 361 L CA 0.889 55.808 54.840 0.131 0.000 0.755 361 L CB -0.576 41.638 42.059 0.258 0.000 0.904 361 L HN 0.430 nan 8.230 nan 0.000 0.435 362 L N 0.481 121.773 121.223 0.116 0.000 1.971 362 L HA -0.224 4.117 4.340 0.000 0.000 0.215 362 L C 2.693 179.596 176.870 0.055 0.000 1.072 362 L CA 2.240 57.129 54.840 0.082 0.000 0.758 362 L CB -0.814 41.264 42.059 0.032 0.000 0.889 362 L HN 0.171 nan 8.230 nan 0.000 0.433 363 A N -1.114 121.713 122.820 0.012 0.000 1.883 363 A HA -0.326 3.994 4.320 0.000 0.000 0.217 363 A C 2.294 179.853 177.584 -0.043 0.000 1.186 363 A CA 2.032 54.057 52.037 -0.019 0.000 0.624 363 A CB -0.888 18.092 19.000 -0.034 0.000 0.822 363 A HN 0.697 nan 8.150 nan 0.000 0.444 364 Q N -1.337 118.406 119.800 -0.095 0.000 1.985 364 Q HA -0.232 4.108 4.340 0.000 0.000 0.207 364 Q C 1.794 177.683 176.000 -0.184 0.000 0.996 364 Q CA 2.372 58.044 55.803 -0.219 0.000 0.851 364 Q CB -0.378 28.110 28.738 -0.416 0.000 0.921 364 Q HN 0.558 nan 8.270 nan 0.000 0.418 365 F N 0.088 120.010 119.950 -0.046 0.000 2.216 365 F HA -0.151 4.376 4.527 0.000 0.000 0.300 365 F C 2.943 178.717 175.800 -0.045 0.000 1.085 365 F CA 1.680 59.666 58.000 -0.023 0.000 1.326 365 F CB -0.812 38.182 39.000 -0.010 0.000 1.027 365 F HN 0.231 nan 8.300 nan 0.000 0.497 366 R N 0.488 121.053 120.500 0.109 0.000 2.096 366 R HA -0.160 4.181 4.340 0.000 0.000 0.235 366 R C 1.787 178.096 176.300 0.016 0.000 1.127 366 R CA 2.050 58.167 56.100 0.029 0.000 0.968 366 R CB -2.096 28.198 30.300 -0.009 0.000 0.861 366 R HN 0.488 nan 8.270 nan 0.000 0.440 367 N N -0.127 118.571 118.700 -0.003 0.000 2.459 367 N HA -0.013 4.727 4.740 0.000 0.000 0.181 367 N C 1.365 176.876 175.510 0.001 0.000 1.046 367 N CA 0.711 53.753 53.050 -0.014 0.000 0.904 367 N CB 0.062 38.523 38.487 -0.043 0.000 0.964 367 N HN 0.258 nan 8.380 nan 0.000 0.444 368 L N -0.343 120.891 121.223 0.020 0.000 2.552 368 L HA 0.202 4.542 4.340 0.000 0.000 0.227 368 L C 1.303 178.221 176.870 0.079 0.000 1.146 368 L CA 0.808 55.677 54.840 0.048 0.000 0.858 368 L CB -0.368 41.738 42.059 0.079 0.000 0.969 368 L HN 0.285 nan 8.230 nan 0.000 0.451 369 G N -1.626 107.216 108.800 0.069 0.000 2.179 369 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 369 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 369 G C 0.066 175.014 174.900 0.079 0.000 0.990 369 G CA 0.093 45.238 45.100 0.074 0.000 0.646 369 G HN 0.193 nan 8.290 nan 0.000 0.517 370 L N 1.947 123.215 121.223 0.074 0.000 2.426 370 L HA 0.443 4.783 4.340 0.000 0.000 0.271 370 L C 1.016 177.878 176.870 -0.015 0.000 1.169 370 L CA -0.596 54.264 54.840 0.034 0.000 0.836 370 L CB 0.531 42.593 42.059 0.006 0.000 1.112 370 L HN 0.291 nan 8.230 nan 0.000 0.465 371 H N 1.649 120.643 119.070 -0.127 0.000 2.580 371 H HA 0.122 4.678 4.556 0.000 0.000 0.322 371 H C -0.375 174.752 175.328 -0.335 0.000 1.082 371 H CA -0.493 55.433 56.048 -0.204 0.000 1.383 371 H CB 1.141 30.756 29.762 -0.245 0.000 1.450 371 H HN 0.735 nan 8.280 nan 0.000 0.505 372 T N 2.242 116.463 114.554 -0.556 0.000 2.784 372 T HA 0.229 4.579 4.350 0.000 0.000 0.291 372 T C 1.382 175.848 174.700 -0.391 0.000 0.942 372 T CA -0.206 61.640 62.100 -0.424 0.000 1.161 372 T CB 0.635 69.293 68.868 -0.352 0.000 0.885 372 T HN 0.618 nan 8.240 nan 0.000 0.534 373 A N 4.180 126.679 122.820 -0.535 0.000 1.933 373 A HA 0.364 4.684 4.320 0.000 0.000 0.218 373 A C 0.663 178.035 177.584 -0.354 0.000 1.175 373 A CA 0.776 52.469 52.037 -0.574 0.000 0.628 373 A CB -0.713 17.850 19.000 -0.728 0.000 0.814 373 A HN 1.156 nan 8.150 nan 0.000 0.444 374 F N -5.630 114.264 119.950 -0.093 0.000 2.807 374 F HA 0.610 5.138 4.527 0.000 0.000 0.316 374 F C -3.409 172.364 175.800 -0.046 0.000 1.162 374 F CA -2.665 55.303 58.000 -0.053 0.000 0.910 374 F CB 0.126 39.108 39.000 -0.030 0.000 1.314 374 F HN -0.324 nan 8.300 nan 0.000 0.454 375 P HA 0.254 nan 4.420 nan 0.000 0.267 375 P C -2.614 174.838 177.300 0.253 0.000 1.200 375 P CA -0.598 62.594 63.100 0.154 0.000 0.772 375 P CB 0.139 31.901 31.700 0.103 0.000 0.855 376 P HA 0.051 nan 4.420 nan 0.000 0.266 376 P C -0.346 177.060 177.300 0.177 0.000 1.195 376 P CA 0.521 63.727 63.100 0.176 0.000 0.768 376 P CB 0.186 31.942 31.700 0.094 0.000 0.838 377 I N 3.966 124.668 120.570 0.219 0.000 2.269 377 I HA 0.166 4.336 4.170 0.000 0.000 0.293 377 I C 0.910 177.086 176.117 0.098 0.000 1.106 377 I CA -0.122 61.251 61.300 0.120 0.000 1.248 377 I CB 0.008 38.069 38.000 0.101 0.000 1.444 377 I HN 0.135 nan 8.210 nan 0.000 0.497 378 R N 4.861 125.383 120.500 0.036 0.000 2.265 378 R HA 0.487 4.828 4.340 0.000 0.000 0.314 378 R C -0.613 175.651 176.300 -0.060 0.000 1.053 378 R CA -0.393 55.711 56.100 0.006 0.000 0.931 378 R CB 1.903 32.200 30.300 -0.005 0.000 1.024 378 R HN 0.395 nan 8.270 nan 0.000 0.457 379 V N 3.008 122.870 119.914 -0.087 0.000 2.419 379 V HA 0.349 4.469 4.120 0.000 0.000 0.287 379 V C 0.571 176.464 176.094 -0.335 0.000 1.017 379 V CA -0.156 62.013 62.300 -0.220 0.000 0.844 379 V CB 1.035 32.723 31.823 -0.226 0.000 1.011 379 V HN 0.946 nan 8.190 nan 0.000 0.429 380 K N 3.398 123.612 120.400 -0.309 0.000 2.031 380 K HA 0.278 4.598 4.320 0.000 0.000 0.205 380 K C 0.821 177.094 176.600 -0.545 0.000 1.049 380 K CA 2.064 58.181 56.287 -0.282 0.000 0.939 380 K CB -0.825 31.587 32.500 -0.147 0.000 0.717 380 K HN 1.161 nan 8.250 nan 0.000 0.438 381 D N -0.983 119.067 120.400 -0.583 0.000 2.831 381 D HA 0.418 5.059 4.640 0.000 0.000 0.240 381 D C -0.388 175.551 176.300 -0.602 0.000 1.183 381 D CA 0.009 53.666 54.000 -0.572 0.000 1.079 381 D CB 0.008 40.731 40.800 -0.129 0.000 1.262 381 D HN 0.384 nan 8.370 nan 0.000 0.634 382 Q N 0.568 120.307 119.800 -0.101 0.000 2.262 382 Q HA 0.257 4.597 4.340 0.000 0.000 0.298 382 Q C -2.118 173.686 176.000 -0.327 0.000 1.083 382 Q CA -0.788 54.959 55.803 -0.092 0.000 0.962 382 Q CB 0.243 28.986 28.738 0.008 0.000 1.104 382 Q HN 0.228 nan 8.270 nan 0.000 0.376 383 P HA 0.010 nan 4.420 nan 0.000 0.268 383 P C -0.922 176.074 177.300 -0.507 0.000 1.205 383 P CA 0.024 62.744 63.100 -0.634 0.000 0.771 383 P CB 0.916 32.061 31.700 -0.925 0.000 0.858 384 T N -2.694 111.593 114.554 -0.445 0.000 2.910 384 T HA 0.557 4.907 4.350 0.000 0.000 0.287 384 T C 1.389 176.017 174.700 -0.121 0.000 1.050 384 T CA -0.159 61.815 62.100 -0.209 0.000 1.011 384 T CB 0.745 69.526 68.868 -0.146 0.000 1.195 384 T HN 0.214 nan 8.240 nan 0.000 0.540 385 E N 0.024 120.239 120.200 0.025 0.000 2.219 385 E HA -0.032 4.318 4.350 0.000 0.000 0.198 385 E C 2.277 178.883 176.600 0.011 0.000 0.998 385 E CA 2.058 58.507 56.400 0.082 0.000 0.818 385 E CB -1.303 28.419 29.700 0.036 0.000 0.741 385 E HN 0.944 nan 8.360 nan 0.000 0.477 386 A N 0.319 123.105 122.820 -0.057 0.000 1.898 386 A HA 0.059 4.379 4.320 0.000 0.000 0.216 386 A C 2.330 179.844 177.584 -0.117 0.000 1.181 386 A CA 1.452 53.444 52.037 -0.076 0.000 0.620 386 A CB -0.090 18.861 19.000 -0.081 0.000 0.819 386 A HN 0.456 nan 8.150 nan 0.000 0.442 387 I N -1.346 119.100 120.570 -0.207 0.000 2.315 387 I HA -0.177 3.993 4.170 0.000 0.000 0.248 387 I C 2.243 178.196 176.117 -0.272 0.000 1.117 387 I CA 1.291 62.419 61.300 -0.287 0.000 1.404 387 I CB -1.456 36.280 38.000 -0.440 0.000 1.071 387 I HN 0.368 nan 8.210 nan 0.000 0.419 388 Y N 0.859 121.076 120.300 -0.139 0.000 2.314 388 Y HA -0.202 4.348 4.550 0.000 0.000 0.293 388 Y C 2.742 178.559 175.900 -0.138 0.000 1.129 388 Y CA 1.034 59.046 58.100 -0.147 0.000 1.201 388 Y CB -0.718 37.664 38.460 -0.131 0.000 0.999 388 Y HN 0.189 nan 8.280 nan 0.000 0.541 389 Q N 0.670 120.486 119.800 0.027 0.000 2.167 389 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 389 Q C 2.236 178.196 176.000 -0.067 0.000 0.970 389 Q CA 1.742 57.532 55.803 -0.021 0.000 0.855 389 Q CB -0.313 28.410 28.738 -0.025 0.000 0.911 389 Q HN 0.613 nan 8.270 nan 0.000 0.438 390 Q N -1.140 118.604 119.800 -0.093 0.000 2.079 390 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 390 Q C 2.043 177.928 176.000 -0.191 0.000 0.974 390 Q CA 1.729 57.455 55.803 -0.129 0.000 0.840 390 Q CB -0.261 28.400 28.738 -0.130 0.000 0.898 390 Q HN 0.515 nan 8.270 nan 0.000 0.430 391 C N 0.872 120.061 119.300 -0.185 0.000 2.413 391 C HA -0.154 4.307 4.460 0.000 0.000 0.276 391 C C 2.561 177.410 174.990 -0.234 0.000 1.236 391 C CA 1.335 60.206 59.018 -0.244 0.000 1.735 391 C CB -0.950 26.686 27.740 -0.173 0.000 2.031 391 C HN 0.698 nan 8.230 nan 0.000 0.474 392 E N 0.426 120.540 120.200 -0.143 0.000 2.077 392 E HA -0.205 4.145 4.350 0.000 0.000 0.193 392 E C 2.089 178.617 176.600 -0.120 0.000 0.989 392 E CA 1.076 57.407 56.400 -0.116 0.000 0.800 392 E CB -0.060 29.596 29.700 -0.074 0.000 0.746 392 E HN 0.485 nan 8.360 nan 0.000 0.452 393 E N 0.137 120.263 120.200 -0.123 0.000 2.150 393 E HA -0.090 4.260 4.350 0.000 0.000 0.193 393 E C 2.186 178.700 176.600 -0.143 0.000 0.985 393 E CA 0.747 57.085 56.400 -0.102 0.000 0.814 393 E CB -0.087 29.565 29.700 -0.081 0.000 0.752 393 E HN 0.144 nan 8.360 nan 0.000 0.466 394 S N -0.004 115.518 115.700 -0.297 0.000 2.368 394 S HA -0.094 4.376 4.470 0.000 0.000 0.224 394 S C 1.988 176.374 174.600 -0.356 0.000 1.029 394 S CA 1.079 58.950 58.200 -0.548 0.000 0.988 394 S CB -0.387 62.001 63.200 -1.354 0.000 0.838 394 S HN 0.448 nan 8.310 nan 0.000 0.462 395 G N 1.191 109.829 108.800 -0.269 0.000 2.422 395 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 395 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 395 G C 1.452 176.365 174.900 0.021 0.000 1.146 395 G CA 1.448 46.513 45.100 -0.060 0.000 0.769 395 G HN 0.473 nan 8.290 nan 0.000 0.547 396 T N 0.978 115.525 114.554 -0.012 0.000 2.777 396 T HA -0.070 4.280 4.350 0.000 0.000 0.266 396 T C 2.029 176.771 174.700 0.070 0.000 1.040 396 T CA 1.410 63.524 62.100 0.023 0.000 1.141 396 T CB -0.265 68.603 68.868 -0.000 0.000 0.868 396 T HN 0.166 nan 8.240 nan 0.000 0.444 397 D N 0.984 121.429 120.400 0.075 0.000 2.117 397 D HA -0.056 4.585 4.640 0.000 0.000 0.197 397 D C 2.025 178.454 176.300 0.215 0.000 0.987 397 D CA 0.630 54.711 54.000 0.135 0.000 0.829 397 D CB -0.419 40.462 40.800 0.136 0.000 0.961 397 D HN 0.197 nan 8.370 nan 0.000 0.460 398 L N 0.873 122.248 121.223 0.253 0.000 2.056 398 L HA 0.052 4.393 4.340 0.000 0.000 0.207 398 L C 2.173 179.208 176.870 0.275 0.000 1.078 398 L CA 2.072 57.081 54.840 0.281 0.000 0.749 398 L CB -1.039 41.210 42.059 0.317 0.000 0.901 398 L HN 0.039 nan 8.230 nan 0.000 0.433 399 G N -1.111 107.803 108.800 0.190 0.000 2.446 399 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 399 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 399 G C 1.447 176.429 174.900 0.136 0.000 1.168 399 G CA 0.900 46.086 45.100 0.143 0.000 0.771 399 G HN 0.568 nan 8.290 nan 0.000 0.551 400 Q N -1.244 118.635 119.800 0.133 0.000 2.124 400 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 400 Q C 2.181 178.255 176.000 0.124 0.000 0.977 400 Q CA 1.234 57.098 55.803 0.102 0.000 0.850 400 Q CB -0.243 28.550 28.738 0.092 0.000 0.901 400 Q HN 0.696 nan 8.270 nan 0.000 0.429 401 W N 1.213 122.521 121.300 0.014 0.000 2.358 401 W HA -0.169 4.491 4.660 0.000 0.000 0.303 401 W C 1.414 177.921 176.519 -0.019 0.000 1.208 401 W CA 1.289 58.627 57.345 -0.010 0.000 1.274 401 W CB -0.135 29.317 29.460 -0.014 0.000 1.138 401 W HN 0.028 nan 8.180 nan 0.000 0.515 402 L N -0.267 121.058 121.223 0.171 0.000 2.141 402 L HA -0.185 4.155 4.340 0.000 0.000 0.209 402 L C 2.404 179.201 176.870 -0.122 0.000 1.094 402 L CA 1.651 56.479 54.840 -0.020 0.000 0.763 402 L CB -1.188 40.973 42.059 0.171 0.000 0.908 402 L HN -0.107 nan 8.230 nan 0.000 0.437 403 T N -0.570 113.951 114.554 -0.056 0.000 2.821 403 T HA -0.174 4.176 4.350 0.000 0.000 0.267 403 T C 2.423 177.052 174.700 -0.118 0.000 1.046 403 T CA 1.641 63.705 62.100 -0.061 0.000 1.139 403 T CB -0.299 68.557 68.868 -0.020 0.000 0.871 403 T HN 0.489 nan 8.240 nan 0.000 0.454 404 R N 1.309 121.703 120.500 -0.177 0.000 2.092 404 R HA 0.507 4.847 4.340 0.000 0.000 0.231 404 R C 1.647 177.782 176.300 -0.275 0.000 1.119 404 R CA 1.256 57.231 56.100 -0.209 0.000 0.970 404 R CB -1.260 28.901 30.300 -0.231 0.000 0.864 404 R HN 0.588 nan 8.270 nan 0.000 0.440 405 A N 0.000 122.568 122.820 -0.420 0.000 2.254 405 A HA 0.000 4.320 4.320 0.000 0.000 0.244 405 A CA 0.000 51.795 52.037 -0.403 0.000 0.836 405 A CB 0.000 18.636 19.000 -0.606 0.000 0.831 405 A HN 0.000 nan 8.150 nan 0.000 0.486