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 3k3q_1_C DATA FIRST_RESID 253 DATA SEQUENCE MSGLEVSFEE LRTFGGHDAK FIDSLQENEF RLYYYNKFKD IASTLNKAKS DATA SEQUENCE IVGTTASLQY MKNVFKEKYL LSEDTSGKFS VDKLKFDKLY KMLTEIYTED DATA SEQUENCE NFVKFFKVLN RKTYLNFDKA VFKINIVPKV NYTIYDGFNL RNTNLAANFN DATA SEQUENCE GQNTEINNMN FTKLK 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 253 M HA 0.000 nan 4.480 nan 0.000 0.227 253 M C 0.000 176.277 176.300 -0.039 0.000 1.140 253 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 253 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 254 S N 1.884 117.559 115.700 -0.041 0.000 2.614 254 S HA 0.989 5.459 4.470 0.000 0.000 0.265 254 S C 0.307 174.871 174.600 -0.060 0.000 1.303 254 S CA 0.353 58.522 58.200 -0.051 0.000 1.000 254 S CB 1.286 64.457 63.200 -0.049 0.000 0.935 254 S HN 1.237 nan 8.310 nan 0.000 0.551 255 G N -0.105 108.652 108.800 -0.073 0.000 2.332 255 G HA2 0.245 4.206 3.960 0.000 0.000 0.265 255 G HA3 0.245 4.206 3.960 0.000 0.000 0.265 255 G C -1.793 173.046 174.900 -0.102 0.000 1.329 255 G CA -0.471 44.575 45.100 -0.090 0.000 0.949 255 G HN 0.950 nan 8.290 nan 0.000 0.476 256 L N -2.245 118.900 121.223 -0.131 0.000 2.323 256 L HA 0.974 5.315 4.340 0.000 0.000 0.265 256 L C -0.564 176.229 176.870 -0.129 0.000 1.012 256 L CA -0.900 53.867 54.840 -0.121 0.000 0.820 256 L CB 2.411 44.391 42.059 -0.133 0.000 1.334 256 L HN 0.760 nan 8.230 nan 0.000 0.427 257 E N 2.450 122.601 120.200 -0.082 0.000 2.186 257 E HA 0.513 4.863 4.350 0.000 0.000 0.255 257 E C -1.507 175.074 176.600 -0.032 0.000 0.881 257 E CA -0.667 55.693 56.400 -0.066 0.000 0.752 257 E CB 2.073 31.754 29.700 -0.032 0.000 1.176 257 E HN 0.674 nan 8.360 nan 0.000 0.421 258 V N 1.474 121.354 119.914 -0.056 0.000 2.815 258 V HA 0.690 4.810 4.120 0.000 0.000 0.314 258 V C -0.022 176.069 176.094 -0.006 0.000 1.064 258 V CA -0.795 61.542 62.300 0.063 0.000 0.952 258 V CB 1.482 33.349 31.823 0.074 0.000 1.020 258 V HN 0.604 nan 8.190 nan 0.000 0.439 259 S N 2.363 118.114 115.700 0.085 0.000 2.578 259 S HA 0.552 5.022 4.470 0.000 0.000 0.283 259 S C 0.439 175.005 174.600 -0.058 0.000 1.195 259 S CA -0.400 57.776 58.200 -0.040 0.000 1.050 259 S CB 0.995 64.186 63.200 -0.015 0.000 1.012 259 S HN 0.581 nan 8.310 nan 0.000 0.511 260 F N 1.629 121.613 119.950 0.057 0.000 2.075 260 F HA 0.038 4.565 4.527 0.000 0.000 0.297 260 F C 2.606 178.371 175.800 -0.059 0.000 1.113 260 F CA 1.849 59.867 58.000 0.030 0.000 1.218 260 F CB -0.900 38.106 39.000 0.011 0.000 0.984 260 F HN 0.767 nan 8.300 nan 0.000 0.472 261 E N 0.709 120.974 120.200 0.108 0.000 2.021 261 E HA -0.273 4.077 4.350 0.000 0.000 0.200 261 E C 2.111 178.666 176.600 -0.074 0.000 1.015 261 E CA 1.846 58.239 56.400 -0.011 0.000 0.824 261 E CB -0.398 29.290 29.700 -0.021 0.000 0.762 261 E HN 0.179 nan 8.360 nan 0.000 0.454 262 E N -0.379 119.705 120.200 -0.193 0.000 2.114 262 E HA -0.179 4.171 4.350 0.000 0.000 0.199 262 E C 1.935 178.322 176.600 -0.356 0.000 1.008 262 E CA 1.045 57.167 56.400 -0.463 0.000 0.810 262 E CB -0.557 28.544 29.700 -0.998 0.000 0.739 262 E HN 0.313 nan 8.360 nan 0.000 0.456 263 L N 0.743 121.890 121.223 -0.128 0.000 2.046 263 L HA -0.112 4.228 4.340 0.000 0.000 0.208 263 L C 2.461 179.435 176.870 0.173 0.000 1.077 263 L CA 1.867 56.810 54.840 0.172 0.000 0.747 263 L CB -0.592 41.610 42.059 0.238 0.000 0.896 263 L HN 0.108 nan 8.230 nan 0.000 0.432 264 R N -1.363 119.198 120.500 0.101 0.000 2.066 264 R HA -0.144 4.196 4.340 0.000 0.000 0.232 264 R C 1.947 178.276 176.300 0.049 0.000 1.131 264 R CA 1.943 58.082 56.100 0.065 0.000 0.955 264 R CB -0.552 29.751 30.300 0.004 0.000 0.851 264 R HN 0.317 nan 8.270 nan 0.000 0.432 265 T N 0.641 115.213 114.554 0.030 0.000 2.803 265 T HA -0.156 4.194 4.350 0.000 0.000 0.269 265 T C 1.248 176.004 174.700 0.092 0.000 1.052 265 T CA 1.554 63.674 62.100 0.033 0.000 1.136 265 T CB -0.272 68.595 68.868 -0.001 0.000 0.864 265 T HN 0.276 nan 8.240 nan 0.000 0.467 266 F N 0.945 120.911 119.950 0.027 0.000 2.317 266 F HA 0.339 4.866 4.527 0.000 0.000 0.293 266 F C 1.631 177.489 175.800 0.096 0.000 1.085 266 F CA 0.848 58.900 58.000 0.087 0.000 1.390 266 F CB -0.391 38.704 39.000 0.160 0.000 1.077 266 F HN 0.354 nan 8.300 nan 0.000 0.517 267 G N 0.311 109.251 108.800 0.234 0.000 2.601 267 G HA2 0.186 4.146 3.960 0.000 0.000 0.252 267 G HA3 0.186 4.146 3.960 0.000 0.000 0.252 267 G C 0.585 175.621 174.900 0.226 0.000 1.294 267 G CA -0.125 45.058 45.100 0.138 0.000 0.912 267 G HN 1.567 nan 8.290 nan 0.000 0.574 268 G N -2.179 106.696 108.800 0.126 0.000 2.542 268 G HA2 -0.148 3.813 3.960 0.000 0.000 0.235 268 G HA3 -0.148 3.813 3.960 0.000 0.000 0.235 268 G C 0.809 175.800 174.900 0.152 0.000 1.286 268 G CA 1.250 46.449 45.100 0.165 0.000 0.904 268 G HN 2.089 nan 8.290 nan 0.000 0.577 269 H N 0.791 119.888 119.070 0.044 0.000 2.389 269 H HA -0.085 4.472 4.556 0.000 0.000 0.299 269 H C 2.363 177.554 175.328 -0.228 0.000 1.081 269 H CA 1.907 57.903 56.048 -0.088 0.000 1.345 269 H CB -0.026 29.674 29.762 -0.104 0.000 1.393 269 H HN 0.498 nan 8.280 nan 0.000 0.520 270 D N 0.789 121.104 120.400 -0.141 0.000 2.157 270 D HA -0.187 4.453 4.640 0.000 0.000 0.191 270 D C 2.160 178.368 176.300 -0.153 0.000 1.004 270 D CA 1.437 55.336 54.000 -0.170 0.000 0.854 270 D CB -0.540 40.376 40.800 0.193 0.000 0.936 270 D HN 0.505 nan 8.370 nan 0.000 0.446 271 A N 0.638 123.447 122.820 -0.017 0.000 2.076 271 A HA -0.182 4.139 4.320 0.000 0.000 0.220 271 A C 1.895 179.466 177.584 -0.021 0.000 1.160 271 A CA 1.208 53.270 52.037 0.041 0.000 0.653 271 A CB -0.213 18.827 19.000 0.068 0.000 0.801 271 A HN 0.044 nan 8.150 nan 0.000 0.455 272 K N -0.764 119.507 120.400 -0.215 0.000 2.365 272 K HA -0.014 4.306 4.320 0.000 0.000 0.199 272 K C 1.236 177.784 176.600 -0.087 0.000 1.045 272 K CA 0.568 56.743 56.287 -0.187 0.000 0.962 272 K CB -0.542 31.765 32.500 -0.321 0.000 0.759 272 K HN 0.522 nan 8.250 nan 0.000 0.469 273 F N 1.465 121.380 119.950 -0.057 0.000 2.216 273 F HA -0.041 4.486 4.527 0.000 0.000 0.300 273 F C 1.256 177.089 175.800 0.055 0.000 1.085 273 F CA 0.063 58.051 58.000 -0.020 0.000 1.326 273 F CB -0.673 38.309 39.000 -0.030 0.000 1.027 273 F HN -0.133 nan 8.300 nan 0.000 0.497 274 I N 2.345 123.091 120.570 0.293 0.000 2.517 274 I HA -0.014 4.157 4.170 0.000 0.000 0.285 274 I C 0.204 176.462 176.117 0.236 0.000 1.106 274 I CA -0.436 61.058 61.300 0.323 0.000 1.402 274 I CB -0.050 38.173 38.000 0.371 0.000 1.399 274 I HN 0.059 nan 8.210 nan 0.000 0.535 275 D N 4.516 125.048 120.400 0.220 0.000 2.304 275 D HA -0.011 4.629 4.640 0.000 0.000 0.247 275 D C 0.978 177.355 176.300 0.128 0.000 1.089 275 D CA -0.459 53.630 54.000 0.149 0.000 0.910 275 D CB 1.500 42.372 40.800 0.120 0.000 1.199 275 D HN 0.432 nan 8.370 nan 0.000 0.426 276 S N 0.869 116.626 115.700 0.094 0.000 2.413 276 S HA -0.221 4.249 4.470 0.000 0.000 0.237 276 S C 1.731 176.366 174.600 0.059 0.000 1.044 276 S CA 0.840 59.085 58.200 0.076 0.000 1.024 276 S CB -0.301 62.932 63.200 0.055 0.000 0.829 276 S HN 0.484 nan 8.310 nan 0.000 0.475 277 L N 1.038 122.288 121.223 0.045 0.000 2.027 277 L HA 0.050 4.390 4.340 0.000 0.000 0.206 277 L C 2.540 179.390 176.870 -0.033 0.000 1.074 277 L CA 1.841 56.685 54.840 0.006 0.000 0.745 277 L CB -0.963 41.097 42.059 0.002 0.000 0.898 277 L HN 0.272 nan 8.230 nan 0.000 0.433 278 Q N -0.963 118.826 119.800 -0.017 0.000 2.291 278 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 278 Q C 2.109 178.069 176.000 -0.067 0.000 0.970 278 Q CA 1.369 57.080 55.803 -0.153 0.000 0.876 278 Q CB -0.035 28.690 28.738 -0.022 0.000 0.935 278 Q HN 0.525 nan 8.270 nan 0.000 0.455 279 E N -0.025 120.243 120.200 0.114 0.000 2.047 279 E HA -0.195 4.155 4.350 0.000 0.000 0.191 279 E C 1.226 177.917 176.600 0.153 0.000 0.987 279 E CA 1.193 57.724 56.400 0.220 0.000 0.799 279 E CB 0.126 29.938 29.700 0.186 0.000 0.752 279 E HN 0.376 nan 8.360 nan 0.000 0.449 280 N N 0.970 119.703 118.700 0.055 0.000 2.166 280 N HA -0.162 4.578 4.740 0.000 0.000 0.186 280 N C 1.581 177.080 175.510 -0.018 0.000 1.019 280 N CA 1.128 54.187 53.050 0.015 0.000 0.856 280 N CB -0.318 38.165 38.487 -0.008 0.000 0.993 280 N HN 0.313 nan 8.380 nan 0.000 0.426 281 E N -0.234 119.908 120.200 -0.097 0.000 2.085 281 E HA -0.121 4.229 4.350 0.000 0.000 0.194 281 E C 1.454 177.983 176.600 -0.119 0.000 0.994 281 E CA 0.886 57.178 56.400 -0.180 0.000 0.801 281 E CB -0.163 29.311 29.700 -0.377 0.000 0.743 281 E HN 0.245 nan 8.360 nan 0.000 0.453 282 F N 0.732 120.655 119.950 -0.045 0.000 2.146 282 F HA -0.079 4.448 4.527 0.000 0.000 0.298 282 F C 2.461 178.314 175.800 0.087 0.000 1.096 282 F CA 0.966 58.981 58.000 0.024 0.000 1.275 282 F CB -0.405 38.670 39.000 0.123 0.000 1.008 282 F HN -0.095 nan 8.300 nan 0.000 0.480 283 R N 0.184 120.767 120.500 0.140 0.000 2.075 283 R HA -0.180 4.160 4.340 0.000 0.000 0.230 283 R C 2.279 178.585 176.300 0.010 0.000 1.140 283 R CA 1.599 57.595 56.100 -0.173 0.000 0.928 283 R CB -0.948 29.243 30.300 -0.181 0.000 0.834 283 R HN 0.234 nan 8.270 nan 0.000 0.429 284 L N 0.570 121.802 121.223 0.014 0.000 2.051 284 L HA -0.256 4.085 4.340 0.000 0.000 0.214 284 L C 2.023 178.923 176.870 0.050 0.000 1.076 284 L CA 1.884 56.745 54.840 0.034 0.000 0.758 284 L CB -1.067 40.999 42.059 0.011 0.000 0.890 284 L HN 0.275 nan 8.230 nan 0.000 0.433 285 Y N -0.594 119.644 120.300 -0.104 0.000 2.053 285 Y HA -0.359 4.192 4.550 0.000 0.000 0.277 285 Y C 2.369 178.139 175.900 -0.216 0.000 1.159 285 Y CA 2.408 60.382 58.100 -0.211 0.000 1.125 285 Y CB -0.824 37.424 38.460 -0.353 0.000 0.969 285 Y HN 0.303 nan 8.280 nan 0.000 0.492 286 Y N -1.429 118.930 120.300 0.099 0.000 2.403 286 Y HA -0.224 4.326 4.550 0.000 0.000 0.291 286 Y C 2.296 178.032 175.900 -0.274 0.000 1.143 286 Y CA 1.273 59.379 58.100 0.010 0.000 1.257 286 Y CB -1.183 37.410 38.460 0.222 0.000 0.984 286 Y HN 0.368 nan 8.280 nan 0.000 0.550 287 Y N 1.166 121.194 120.300 -0.452 0.000 2.114 287 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 287 Y C 1.820 177.390 175.900 -0.551 0.000 1.143 287 Y CA 1.838 59.321 58.100 -1.028 0.000 1.135 287 Y CB -0.969 37.072 38.460 -0.699 0.000 0.980 287 Y HN 0.159 nan 8.280 nan 0.000 0.499 288 N N -0.265 118.173 118.700 -0.436 0.000 2.149 288 N HA -0.191 4.550 4.740 0.000 0.000 0.188 288 N C 1.733 177.030 175.510 -0.356 0.000 1.019 288 N CA 1.183 53.971 53.050 -0.436 0.000 0.857 288 N CB -0.070 38.230 38.487 -0.312 0.000 0.997 288 N HN 0.192 nan 8.380 nan 0.000 0.426 289 K N 0.521 120.742 120.400 -0.299 0.000 2.057 289 K HA -0.092 4.228 4.320 0.000 0.000 0.207 289 K C 1.656 178.248 176.600 -0.014 0.000 1.049 289 K CA 0.986 57.187 56.287 -0.143 0.000 0.931 289 K CB -0.488 32.000 32.500 -0.020 0.000 0.714 289 K HN 0.175 nan 8.250 nan 0.000 0.440 290 F N 2.083 121.853 119.950 -0.299 0.000 2.102 290 F HA -0.130 4.398 4.527 0.000 0.000 0.298 290 F C 2.206 177.772 175.800 -0.389 0.000 1.105 290 F CA 1.143 58.938 58.000 -0.341 0.000 1.239 290 F CB -0.497 38.347 39.000 -0.261 0.000 0.991 290 F HN -0.001 nan 8.300 nan 0.000 0.474 291 K N 0.021 120.259 120.400 -0.269 0.000 2.113 291 K HA -0.233 4.087 4.320 0.000 0.000 0.208 291 K C 1.628 178.100 176.600 -0.214 0.000 1.047 291 K CA 2.019 58.131 56.287 -0.292 0.000 0.928 291 K CB -0.595 31.658 32.500 -0.413 0.000 0.716 291 K HN 0.246 nan 8.250 nan 0.000 0.446 292 D N 0.820 121.094 120.400 -0.211 0.000 2.149 292 D HA -0.112 4.529 4.640 0.000 0.000 0.198 292 D C 1.809 177.996 176.300 -0.188 0.000 0.990 292 D CA 0.946 54.841 54.000 -0.175 0.000 0.839 292 D CB -0.041 40.662 40.800 -0.162 0.000 0.948 292 D HN 0.157 nan 8.370 nan 0.000 0.460 293 I N 0.484 120.895 120.570 -0.265 0.000 2.286 293 I HA -0.201 3.969 4.170 0.000 0.000 0.245 293 I C 2.369 178.335 176.117 -0.251 0.000 1.104 293 I CA 0.707 61.798 61.300 -0.348 0.000 1.397 293 I CB -0.211 37.381 38.000 -0.680 0.000 1.072 293 I HN -0.012 nan 8.210 nan 0.000 0.417 294 A N -0.160 122.534 122.820 -0.210 0.000 1.908 294 A HA -0.222 4.098 4.320 0.000 0.000 0.218 294 A C 2.477 180.054 177.584 -0.012 0.000 1.181 294 A CA 2.207 54.208 52.037 -0.061 0.000 0.627 294 A CB -0.736 18.243 19.000 -0.036 0.000 0.818 294 A HN 0.344 nan 8.150 nan 0.000 0.445 295 S N -0.964 114.696 115.700 -0.067 0.000 2.402 295 S HA -0.099 4.371 4.470 0.000 0.000 0.229 295 S C 1.983 176.557 174.600 -0.044 0.000 1.021 295 S CA 1.720 59.889 58.200 -0.052 0.000 0.974 295 S CB -0.364 62.791 63.200 -0.075 0.000 0.800 295 S HN 0.710 nan 8.310 nan 0.000 0.484 296 T N 2.177 116.693 114.554 -0.065 0.000 2.951 296 T HA 0.126 4.477 4.350 0.000 0.000 0.268 296 T C 1.632 176.323 174.700 -0.016 0.000 1.073 296 T CA 0.677 62.743 62.100 -0.056 0.000 1.134 296 T CB -0.133 68.677 68.868 -0.096 0.000 0.884 296 T HN 0.266 nan 8.240 nan 0.000 0.479 297 L N 0.963 122.201 121.223 0.024 0.000 2.049 297 L HA -0.013 4.327 4.340 0.000 0.000 0.203 297 L C 2.498 179.416 176.870 0.081 0.000 1.074 297 L CA 0.781 55.694 54.840 0.121 0.000 0.749 297 L CB -0.576 41.668 42.059 0.309 0.000 0.907 297 L HN 0.115 nan 8.230 nan 0.000 0.439 298 N N 0.386 119.116 118.700 0.050 0.000 2.247 298 N HA -0.247 4.493 4.740 0.000 0.000 0.189 298 N C 1.662 177.151 175.510 -0.035 0.000 1.009 298 N CA 1.358 54.386 53.050 -0.037 0.000 0.872 298 N CB -0.165 38.300 38.487 -0.036 0.000 0.980 298 N HN 0.328 nan 8.380 nan 0.000 0.436 299 K N 0.125 120.516 120.400 -0.016 0.000 2.356 299 K HA 0.237 4.558 4.320 0.000 0.000 0.195 299 K C 0.124 176.720 176.600 -0.006 0.000 1.037 299 K CA -0.128 56.149 56.287 -0.017 0.000 1.014 299 K CB 0.267 32.755 32.500 -0.020 0.000 0.815 299 K HN 0.057 nan 8.250 nan 0.000 0.507 300 A N 1.539 124.364 122.820 0.009 0.000 2.546 300 A HA 0.016 4.336 4.320 0.000 0.000 0.243 300 A C 0.257 177.851 177.584 0.017 0.000 1.063 300 A CA 0.443 52.493 52.037 0.021 0.000 0.757 300 A CB 0.309 19.339 19.000 0.050 0.000 0.991 300 A HN 0.342 nan 8.150 nan 0.000 0.503 301 K N 0.597 121.006 120.400 0.016 0.000 2.462 301 K HA 0.124 4.444 4.320 0.000 0.000 0.201 301 K C 0.521 177.134 176.600 0.021 0.000 1.268 301 K CA 0.881 57.176 56.287 0.013 0.000 0.933 301 K CB 0.540 33.043 32.500 0.005 0.000 1.162 301 K HN 0.833 nan 8.250 nan 0.000 0.527 302 S N -0.120 115.595 115.700 0.026 0.000 2.811 302 S HA 0.685 5.155 4.470 0.000 0.000 0.311 302 S C -0.964 173.661 174.600 0.042 0.000 1.152 302 S CA -0.835 57.383 58.200 0.030 0.000 0.864 302 S CB 1.929 65.142 63.200 0.022 0.000 1.226 302 S HN 0.135 nan 8.310 nan 0.000 0.541 303 I N 0.843 121.439 120.570 0.043 0.000 2.743 303 I HA 0.548 4.719 4.170 0.000 0.000 0.292 303 I C -1.606 174.539 176.117 0.046 0.000 1.343 303 I CA -0.731 60.602 61.300 0.054 0.000 1.038 303 I CB 1.792 39.837 38.000 0.075 0.000 1.311 303 I HN 0.665 nan 8.210 nan 0.000 0.426 304 V N 5.835 125.776 119.914 0.045 0.000 3.302 304 V HA 0.806 4.926 4.120 0.000 0.000 0.316 304 V C 1.056 177.176 176.094 0.044 0.000 1.111 304 V CA 0.717 63.040 62.300 0.038 0.000 1.029 304 V CB 1.252 33.094 31.823 0.031 0.000 1.170 304 V HN 1.097 nan 8.190 nan 0.000 0.452 305 G N 0.101 108.922 108.800 0.036 0.000 2.399 305 G HA2 -0.287 3.674 3.960 0.000 0.000 0.216 305 G HA3 -0.287 3.674 3.960 0.000 0.000 0.216 305 G C 0.763 175.682 174.900 0.032 0.000 1.096 305 G CA 0.824 45.946 45.100 0.038 0.000 0.650 305 G HN 1.581 nan 8.290 nan 0.000 0.512 306 T N -1.138 113.436 114.554 0.032 0.000 5.686 306 T HA -0.274 4.076 4.350 0.000 0.000 0.270 306 T C 1.790 176.503 174.700 0.021 0.000 2.206 306 T CA 2.843 64.957 62.100 0.022 0.000 3.748 306 T CB -1.998 66.878 68.868 0.014 0.000 0.697 306 T HN 1.603 nan 8.240 nan 0.000 1.085 307 T N 0.152 114.728 114.554 0.037 0.000 2.486 307 T HA 0.280 4.630 4.350 0.000 0.000 0.257 307 T C 0.957 175.666 174.700 0.015 0.000 1.175 307 T CA 2.522 64.645 62.100 0.038 0.000 1.207 307 T CB -0.361 68.554 68.868 0.079 0.000 0.864 307 T HN 1.005 nan 8.240 nan 0.000 0.405 308 A N -0.126 122.724 122.820 0.049 0.000 3.005 308 A HA 0.688 5.008 4.320 0.000 0.000 0.282 308 A C -0.248 177.376 177.584 0.067 0.000 1.218 308 A CA 0.069 52.117 52.037 0.018 0.000 0.703 308 A CB 0.602 19.595 19.000 -0.011 0.000 1.387 308 A HN 0.702 nan 8.150 nan 0.000 0.592 309 S N -0.804 114.947 115.700 0.086 0.000 2.617 309 S HA 0.452 4.922 4.470 0.000 0.000 0.283 309 S C 0.713 175.393 174.600 0.134 0.000 1.189 309 S CA -0.294 57.961 58.200 0.092 0.000 1.036 309 S CB 1.129 64.370 63.200 0.069 0.000 1.014 309 S HN 1.199 nan 8.310 nan 0.000 0.522 310 L N 1.257 122.543 121.223 0.105 0.000 2.263 310 L HA -0.111 4.229 4.340 0.000 0.000 0.216 310 L C 2.589 179.536 176.870 0.129 0.000 1.111 310 L CA 1.976 56.884 54.840 0.115 0.000 0.773 310 L CB -1.118 40.992 42.059 0.084 0.000 0.906 310 L HN 1.001 nan 8.230 nan 0.000 0.439 311 Q N -1.676 118.198 119.800 0.124 0.000 2.016 311 Q HA -0.266 4.075 4.340 0.000 0.000 0.200 311 Q C 2.166 178.260 176.000 0.156 0.000 0.978 311 Q CA 2.062 57.942 55.803 0.128 0.000 0.833 311 Q CB -0.643 28.160 28.738 0.108 0.000 0.895 311 Q HN 0.575 nan 8.270 nan 0.000 0.427 312 Y N -0.122 120.198 120.300 0.033 0.000 2.070 312 Y HA -0.210 4.340 4.550 0.000 0.000 0.279 312 Y C 2.093 177.981 175.900 -0.020 0.000 1.134 312 Y CA 2.163 60.264 58.100 0.003 0.000 1.113 312 Y CB -0.536 37.917 38.460 -0.011 0.000 0.981 312 Y HN 0.226 nan 8.280 nan 0.000 0.487 313 M N 0.856 120.474 119.600 0.029 0.000 2.143 313 M HA -0.254 4.227 4.480 0.000 0.000 0.258 313 M C 1.987 178.248 176.300 -0.066 0.000 1.071 313 M CA 1.754 56.998 55.300 -0.093 0.000 1.088 313 M CB -0.478 32.202 32.600 0.134 0.000 1.360 313 M HN 0.183 nan 8.290 nan 0.000 0.404 314 K N -0.975 119.485 120.400 0.100 0.000 2.097 314 K HA -0.078 4.242 4.320 0.000 0.000 0.205 314 K C 1.810 178.465 176.600 0.091 0.000 1.050 314 K CA 1.004 57.434 56.287 0.238 0.000 0.938 314 K CB -0.210 32.511 32.500 0.368 0.000 0.718 314 K HN 0.434 nan 8.250 nan 0.000 0.442 315 N N 0.604 119.293 118.700 -0.018 0.000 2.216 315 N HA -0.114 4.626 4.740 0.000 0.000 0.183 315 N C 1.852 177.198 175.510 -0.273 0.000 1.017 315 N CA 0.888 53.880 53.050 -0.096 0.000 0.861 315 N CB 0.038 38.478 38.487 -0.077 0.000 0.986 315 N HN -0.063 nan 8.380 nan 0.000 0.428 316 V N 0.989 120.614 119.914 -0.481 0.000 2.282 316 V HA -0.228 3.893 4.120 0.000 0.000 0.249 316 V C 1.797 177.557 176.094 -0.557 0.000 1.057 316 V CA 1.618 63.533 62.300 -0.641 0.000 1.032 316 V CB -0.692 30.559 31.823 -0.952 0.000 0.645 316 V HN 0.145 nan 8.190 nan 0.000 0.447 317 F N 0.242 120.090 119.950 -0.170 0.000 2.456 317 F HA 0.051 4.578 4.527 0.000 0.000 0.298 317 F C 2.266 177.969 175.800 -0.162 0.000 1.104 317 F CA 0.983 58.917 58.000 -0.110 0.000 1.435 317 F CB -0.552 38.462 39.000 0.025 0.000 1.078 317 F HN 0.086 nan 8.300 nan 0.000 0.546 318 K N 1.214 121.483 120.400 -0.219 0.000 2.097 318 K HA -0.180 4.140 4.320 0.000 0.000 0.205 318 K C 1.532 178.023 176.600 -0.181 0.000 1.050 318 K CA 1.737 57.766 56.287 -0.430 0.000 0.938 318 K CB -0.123 32.031 32.500 -0.577 0.000 0.718 318 K HN 0.320 nan 8.250 nan 0.000 0.442 319 E N 0.631 120.734 120.200 -0.162 0.000 2.076 319 E HA -0.146 4.205 4.350 0.000 0.000 0.190 319 E C 2.114 178.638 176.600 -0.126 0.000 0.979 319 E CA 0.787 57.112 56.400 -0.124 0.000 0.807 319 E CB -0.002 29.609 29.700 -0.149 0.000 0.761 319 E HN 0.280 nan 8.360 nan 0.000 0.454 320 K N 0.608 120.894 120.400 -0.191 0.000 2.057 320 K HA -0.161 4.159 4.320 0.000 0.000 0.207 320 K C 1.155 177.535 176.600 -0.368 0.000 1.049 320 K CA 1.341 57.439 56.287 -0.315 0.000 0.931 320 K CB -0.027 32.201 32.500 -0.453 0.000 0.714 320 K HN 0.141 nan 8.250 nan 0.000 0.440 321 Y N 0.309 120.577 120.300 -0.053 0.000 2.468 321 Y HA 0.191 4.741 4.550 0.000 0.000 0.268 321 Y C -0.151 175.801 175.900 0.086 0.000 1.177 321 Y CA -0.397 57.677 58.100 -0.042 0.000 1.265 321 Y CB 0.402 38.695 38.460 -0.278 0.000 1.103 321 Y HN -0.035 nan 8.280 nan 0.000 0.522 322 L N -0.167 121.132 121.223 0.126 0.000 3.634 322 L HA -0.282 4.059 4.340 0.000 0.000 0.423 322 L C -0.352 176.596 176.870 0.131 0.000 1.253 322 L CA 0.160 55.071 54.840 0.119 0.000 0.885 322 L CB -2.031 40.127 42.059 0.166 0.000 1.789 322 L HN 0.211 nan 8.230 nan 0.000 0.904 323 L N -0.616 120.639 121.223 0.054 0.000 2.397 323 L HA 0.248 4.588 4.340 0.000 0.000 0.271 323 L C 1.141 178.054 176.870 0.072 0.000 1.148 323 L CA 0.052 54.912 54.840 0.033 0.000 0.825 323 L CB 0.846 42.806 42.059 -0.164 0.000 1.117 323 L HN 0.179 nan 8.230 nan 0.000 0.456 324 S N 1.741 117.526 115.700 0.142 0.000 2.537 324 S HA 0.244 4.714 4.470 0.000 0.000 0.275 324 S C -0.281 174.471 174.600 0.254 0.000 1.272 324 S CA -0.562 57.735 58.200 0.162 0.000 1.050 324 S CB 1.241 64.522 63.200 0.135 0.000 0.961 324 S HN 0.541 nan 8.310 nan 0.000 0.496 325 E N 2.243 122.592 120.200 0.248 0.000 2.187 325 E HA 0.316 4.667 4.350 0.000 0.000 0.268 325 E C -0.917 175.752 176.600 0.115 0.000 0.896 325 E CA -0.779 55.778 56.400 0.262 0.000 0.766 325 E CB 0.833 30.742 29.700 0.349 0.000 1.142 325 E HN 0.670 nan 8.360 nan 0.000 0.408 326 D N 2.158 122.590 120.400 0.053 0.000 2.539 326 D HA 0.049 4.689 4.640 0.000 0.000 0.280 326 D C 1.221 177.521 176.300 0.000 0.000 1.208 326 D CA 0.228 54.244 54.000 0.026 0.000 1.088 326 D CB 0.021 40.830 40.800 0.015 0.000 1.149 326 D HN 0.505 nan 8.370 nan 0.000 0.596 327 T N -2.184 112.369 114.554 -0.002 0.000 2.720 327 T HA -0.161 4.189 4.350 0.000 0.000 0.268 327 T C 1.856 176.540 174.700 -0.027 0.000 1.037 327 T CA 1.703 63.798 62.100 -0.008 0.000 1.144 327 T CB -0.909 67.957 68.868 -0.005 0.000 0.864 327 T HN 0.274 nan 8.240 nan 0.000 0.444 328 S N 0.574 116.250 115.700 -0.039 0.000 2.555 328 S HA 0.357 4.827 4.470 0.000 0.000 0.230 328 S C 1.746 176.286 174.600 -0.100 0.000 0.978 328 S CA 0.555 58.720 58.200 -0.059 0.000 0.934 328 S CB -0.607 62.559 63.200 -0.056 0.000 0.766 328 S HN 1.106 nan 8.310 nan 0.000 0.533 329 G N 1.442 110.171 108.800 -0.120 0.000 2.143 329 G HA2 -0.219 3.741 3.960 0.000 0.000 0.249 329 G HA3 -0.219 3.741 3.960 0.000 0.000 0.249 329 G C -0.178 174.472 174.900 -0.416 0.000 0.981 329 G CA -0.165 44.803 45.100 -0.220 0.000 0.665 329 G HN 0.307 nan 8.290 nan 0.000 0.528 330 K N 0.187 120.423 120.400 -0.273 0.000 2.234 330 K HA 0.581 4.901 4.320 0.000 0.000 0.282 330 K C 0.179 176.669 176.600 -0.183 0.000 1.039 330 K CA -0.645 55.477 56.287 -0.276 0.000 0.928 330 K CB 0.529 32.957 32.500 -0.120 0.000 1.039 330 K HN 0.075 nan 8.250 nan 0.000 0.470 331 F N 0.625 120.579 119.950 0.006 0.000 2.375 331 F HA 0.290 4.818 4.527 0.000 0.000 0.333 331 F C 1.139 176.940 175.800 0.001 0.000 1.104 331 F CA -0.473 57.535 58.000 0.013 0.000 1.149 331 F CB 0.973 39.982 39.000 0.015 0.000 1.190 331 F HN 0.449 nan 8.300 nan 0.000 0.533 332 S N -0.037 115.807 115.700 0.240 0.000 2.556 332 S HA 0.727 5.197 4.470 0.000 0.000 0.271 332 S C -1.402 173.271 174.600 0.121 0.000 1.135 332 S CA -1.017 57.257 58.200 0.124 0.000 0.858 332 S CB 1.354 64.610 63.200 0.092 0.000 1.114 332 S HN 0.307 nan 8.310 nan 0.000 0.468 333 V N 2.222 122.184 119.914 0.080 0.000 2.461 333 V HA 0.364 4.484 4.120 0.000 0.000 0.275 333 V C -0.183 176.030 176.094 0.198 0.000 1.047 333 V CA -0.243 62.138 62.300 0.135 0.000 0.955 333 V CB 1.116 32.955 31.823 0.028 0.000 0.988 333 V HN 0.975 nan 8.190 nan 0.000 0.471 334 D N 4.812 125.354 120.400 0.237 0.000 2.280 334 D HA 0.168 4.808 4.640 0.000 0.000 0.243 334 D C 0.977 177.439 176.300 0.269 0.000 1.129 334 D CA -0.382 53.747 54.000 0.214 0.000 0.848 334 D CB 1.269 42.171 40.800 0.170 0.000 1.107 334 D HN 0.282 nan 8.370 nan 0.000 0.471 335 K N 3.253 123.777 120.400 0.207 0.000 2.015 335 K HA -0.157 4.163 4.320 0.000 0.000 0.216 335 K C 1.804 178.485 176.600 0.135 0.000 1.052 335 K CA 1.331 57.681 56.287 0.106 0.000 0.937 335 K CB -0.426 32.058 32.500 -0.027 0.000 0.719 335 K HN 0.453 nan 8.250 nan 0.000 0.446 336 L N 1.381 122.663 121.223 0.098 0.000 2.012 336 L HA -0.170 4.170 4.340 0.000 0.000 0.210 336 L C 2.317 179.246 176.870 0.100 0.000 1.073 336 L CA 1.767 56.653 54.840 0.076 0.000 0.748 336 L CB -0.479 41.613 42.059 0.054 0.000 0.891 336 L HN 0.129 nan 8.230 nan 0.000 0.431 337 K N -1.337 119.146 120.400 0.138 0.000 2.209 337 K HA -0.181 4.139 4.320 0.000 0.000 0.204 337 K C 2.148 178.861 176.600 0.187 0.000 1.048 337 K CA 1.280 57.653 56.287 0.143 0.000 0.940 337 K CB -0.333 32.263 32.500 0.161 0.000 0.729 337 K HN 0.161 nan 8.250 nan 0.000 0.451 338 F N 2.748 122.768 119.950 0.116 0.000 2.098 338 F HA -0.147 4.381 4.527 0.000 0.000 0.294 338 F C 1.604 177.447 175.800 0.071 0.000 1.107 338 F CA 1.462 59.534 58.000 0.120 0.000 1.234 338 F CB -0.194 38.891 39.000 0.142 0.000 1.002 338 F HN -0.053 nan 8.300 nan 0.000 0.472 339 D N 0.526 120.919 120.400 -0.012 0.000 2.116 339 D HA -0.224 4.416 4.640 0.000 0.000 0.193 339 D C 2.147 178.381 176.300 -0.111 0.000 0.998 339 D CA 1.553 55.503 54.000 -0.084 0.000 0.836 339 D CB -0.388 40.413 40.800 0.002 0.000 0.951 339 D HN 0.110 nan 8.370 nan 0.000 0.449 340 K N 0.352 120.710 120.400 -0.069 0.000 2.063 340 K HA -0.104 4.216 4.320 0.000 0.000 0.208 340 K C 1.902 178.421 176.600 -0.135 0.000 1.048 340 K CA 0.631 56.871 56.287 -0.079 0.000 0.928 340 K CB -0.653 31.825 32.500 -0.036 0.000 0.713 340 K HN 0.095 nan 8.250 nan 0.000 0.442 341 L N -0.150 120.991 121.223 -0.137 0.000 2.093 341 L HA -0.066 4.274 4.340 0.000 0.000 0.208 341 L C 2.025 178.745 176.870 -0.250 0.000 1.085 341 L CA 1.653 56.405 54.840 -0.147 0.000 0.755 341 L CB -0.856 41.189 42.059 -0.024 0.000 0.904 341 L HN 0.322 nan 8.230 nan 0.000 0.435 342 Y N 0.237 120.219 120.300 -0.529 0.000 2.163 342 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 342 Y C 2.643 178.350 175.900 -0.320 0.000 1.136 342 Y CA 1.980 59.765 58.100 -0.525 0.000 1.147 342 Y CB -0.171 37.840 38.460 -0.749 0.000 0.987 342 Y HN 0.091 nan 8.280 nan 0.000 0.509 343 K N -0.269 119.985 120.400 -0.244 0.000 2.032 343 K HA -0.252 4.068 4.320 0.000 0.000 0.209 343 K C 2.158 178.556 176.600 -0.336 0.000 1.048 343 K CA 1.940 58.088 56.287 -0.232 0.000 0.927 343 K CB -0.460 31.962 32.500 -0.129 0.000 0.712 343 K HN 0.354 nan 8.250 nan 0.000 0.441 344 M N 0.972 120.352 119.600 -0.367 0.000 2.080 344 M HA -0.139 4.341 4.480 0.000 0.000 0.260 344 M C 1.950 177.755 176.300 -0.823 0.000 1.068 344 M CA 1.523 56.486 55.300 -0.563 0.000 1.109 344 M CB -0.314 32.005 32.600 -0.468 0.000 1.342 344 M HN 0.103 nan 8.290 nan 0.000 0.405 345 L N -1.505 119.380 121.223 -0.563 0.000 2.313 345 L HA -0.079 4.261 4.340 0.000 0.000 0.214 345 L C 1.949 178.626 176.870 -0.321 0.000 1.119 345 L CA 1.497 56.109 54.840 -0.379 0.000 0.809 345 L CB -0.801 41.125 42.059 -0.222 0.000 0.933 345 L HN 0.506 nan 8.230 nan 0.000 0.449 346 T N -5.769 108.517 114.554 -0.448 0.000 2.969 346 T HA 0.125 4.475 4.350 0.000 0.000 0.250 346 T C 1.406 175.965 174.700 -0.234 0.000 1.021 346 T CA -0.114 61.761 62.100 -0.375 0.000 1.003 346 T CB 0.382 68.880 68.868 -0.615 0.000 1.040 346 T HN 0.219 nan 8.240 nan 0.000 0.492 347 E N 0.288 120.346 120.200 -0.236 0.000 2.364 347 E HA 0.382 4.732 4.350 0.000 0.000 0.203 347 E C 1.670 178.197 176.600 -0.122 0.000 0.888 347 E CA 0.049 56.367 56.400 -0.137 0.000 0.989 347 E CB 0.503 30.136 29.700 -0.112 0.000 0.985 347 E HN 0.420 nan 8.360 nan 0.000 0.499 348 I N 0.356 120.804 120.570 -0.203 0.000 2.556 348 I HA -0.064 4.106 4.170 0.000 0.000 0.251 348 I C 0.238 176.328 176.117 -0.046 0.000 1.105 348 I CA 0.370 61.567 61.300 -0.173 0.000 1.436 348 I CB 0.189 38.018 38.000 -0.284 0.000 1.139 348 I HN 0.010 nan 8.210 nan 0.000 0.438 349 Y N 3.438 123.680 120.300 -0.095 0.000 2.573 349 Y HA 0.200 4.750 4.550 0.001 0.000 0.346 349 Y C 0.826 176.732 175.900 0.010 0.000 1.198 349 Y CA -1.037 57.045 58.100 -0.029 0.000 1.627 349 Y CB -1.079 37.378 38.460 -0.005 0.000 1.457 349 Y HN 0.083 nan 8.280 nan 0.000 0.483 350 T N -2.458 112.198 114.554 0.171 0.000 2.906 350 T HA 0.315 4.665 4.350 0.000 0.000 0.295 350 T C 0.919 175.673 174.700 0.091 0.000 1.075 350 T CA -0.914 61.233 62.100 0.078 0.000 1.005 350 T CB 2.240 71.106 68.868 -0.002 0.000 1.136 350 T HN 0.493 nan 8.240 nan 0.000 0.498 351 E N 0.412 120.561 120.200 -0.084 0.000 2.085 351 E HA -0.233 4.118 4.350 0.000 0.000 0.194 351 E C 1.350 177.834 176.600 -0.194 0.000 0.994 351 E CA 1.792 58.093 56.400 -0.165 0.000 0.801 351 E CB -0.137 29.313 29.700 -0.415 0.000 0.743 351 E HN 0.804 nan 8.360 nan 0.000 0.453 352 D N 0.248 120.408 120.400 -0.401 0.000 2.092 352 D HA -0.191 4.450 4.640 0.000 0.000 0.193 352 D C 1.701 177.988 176.300 -0.021 0.000 0.994 352 D CA 1.470 55.331 54.000 -0.233 0.000 0.828 352 D CB -0.277 40.408 40.800 -0.192 0.000 0.963 352 D HN 0.136 nan 8.370 nan 0.000 0.450 353 N N -0.516 118.189 118.700 0.009 0.000 2.104 353 N HA -0.164 4.577 4.740 0.000 0.000 0.190 353 N C 1.782 177.345 175.510 0.089 0.000 1.024 353 N CA 0.610 53.693 53.050 0.055 0.000 0.853 353 N CB -0.628 37.860 38.487 0.001 0.000 1.008 353 N HN 0.264 nan 8.380 nan 0.000 0.424 354 F N 0.920 120.864 119.950 -0.009 0.000 2.269 354 F HA -0.089 4.439 4.527 0.000 0.000 0.301 354 F C 2.280 178.120 175.800 0.067 0.000 1.082 354 F CA 0.520 58.484 58.000 -0.059 0.000 1.360 354 F CB -0.169 38.815 39.000 -0.028 0.000 1.041 354 F HN -0.172 nan 8.300 nan 0.000 0.512 355 V N -0.235 119.850 119.914 0.285 0.000 2.379 355 V HA -0.262 3.859 4.120 0.000 0.000 0.245 355 V C 2.223 178.438 176.094 0.200 0.000 1.044 355 V CA 1.657 64.117 62.300 0.267 0.000 1.036 355 V CB -0.399 31.512 31.823 0.146 0.000 0.664 355 V HN 0.232 nan 8.190 nan 0.000 0.453 356 K N -0.821 119.658 120.400 0.131 0.000 2.147 356 K HA -0.155 4.166 4.320 0.000 0.000 0.205 356 K C 1.953 178.535 176.600 -0.029 0.000 1.049 356 K CA 1.551 57.864 56.287 0.043 0.000 0.936 356 K CB -0.252 32.246 32.500 -0.003 0.000 0.722 356 K HN 0.391 nan 8.250 nan 0.000 0.446 357 F N -0.847 119.028 119.950 -0.124 0.000 2.512 357 F HA -0.009 4.518 4.527 0.000 0.000 0.296 357 F C 1.410 177.112 175.800 -0.163 0.000 1.110 357 F CA 0.742 58.605 58.000 -0.228 0.000 1.446 357 F CB 0.172 38.881 39.000 -0.485 0.000 1.092 357 F HN -0.086 nan 8.300 nan 0.000 0.554 358 F N -0.098 119.997 119.950 0.241 0.000 2.749 358 F HA 0.175 4.702 4.527 0.001 0.000 0.300 358 F C 0.586 176.484 175.800 0.164 0.000 1.103 358 F CA -0.260 57.854 58.000 0.190 0.000 1.342 358 F CB -0.259 38.855 39.000 0.190 0.000 1.098 358 F HN -0.316 nan 8.300 nan 0.000 0.586 359 K N 0.936 121.525 120.400 0.315 0.000 3.419 359 K HA -0.148 4.172 4.320 0.000 0.000 0.272 359 K C -0.447 176.410 176.600 0.428 0.000 0.973 359 K CA 0.730 57.198 56.287 0.302 0.000 0.749 359 K CB -2.392 30.249 32.500 0.235 0.000 1.403 359 K HN 0.292 nan 8.250 nan 0.000 0.456 360 V N -3.039 117.048 119.914 0.288 0.000 3.126 360 V HA 0.712 4.832 4.120 0.000 0.000 0.314 360 V C 0.001 175.899 176.094 -0.326 0.000 1.138 360 V CA -1.551 60.817 62.300 0.114 0.000 1.034 360 V CB 2.308 34.223 31.823 0.153 0.000 1.075 360 V HN 0.144 nan 8.190 nan 0.000 0.442 361 L N 2.823 123.631 121.223 -0.692 0.000 2.350 361 L HA 0.711 5.051 4.340 0.000 0.000 0.275 361 L C -0.287 176.459 176.870 -0.207 0.000 1.099 361 L CA 0.677 55.123 54.840 -0.657 0.000 0.808 361 L CB 0.788 42.392 42.059 -0.759 0.000 1.149 361 L HN 1.118 nan 8.230 nan 0.000 0.442 362 N N 1.157 119.796 118.700 -0.100 0.000 2.823 362 N HA 0.445 5.185 4.740 0.000 0.000 0.251 362 N C -1.270 174.285 175.510 0.074 0.000 1.392 362 N CA -0.777 52.289 53.050 0.027 0.000 0.864 362 N CB 1.546 40.082 38.487 0.082 0.000 1.481 362 N HN 0.498 nan 8.380 nan 0.000 0.508 363 R N 0.748 121.324 120.500 0.127 0.000 2.784 363 R HA 0.179 4.520 4.340 0.000 0.000 0.266 363 R C 0.195 176.632 176.300 0.228 0.000 1.044 363 R CA -0.135 56.039 56.100 0.123 0.000 1.151 363 R CB 0.343 30.689 30.300 0.077 0.000 1.037 363 R HN 0.447 nan 8.270 nan 0.000 0.478 364 K N 0.499 120.981 120.400 0.137 0.000 2.372 364 K HA 0.096 4.417 4.320 0.000 0.000 0.200 364 K C 0.223 176.871 176.600 0.080 0.000 1.022 364 K CA 0.249 56.652 56.287 0.193 0.000 1.125 364 K CB 0.744 33.312 32.500 0.113 0.000 0.855 364 K HN 0.567 nan 8.250 nan 0.000 0.524 365 T N -1.081 113.302 114.554 -0.284 0.000 2.885 365 T HA 0.192 4.543 4.350 0.000 0.000 0.322 365 T C 0.223 174.261 174.700 -1.104 0.000 1.387 365 T CA -0.695 60.975 62.100 -0.718 0.000 1.041 365 T CB 0.680 69.345 68.868 -0.338 0.000 1.287 365 T HN 0.165 nan 8.240 nan 0.000 0.491 366 Y N 3.261 122.818 120.300 -1.238 0.000 2.421 366 Y HA 0.437 4.987 4.550 0.000 0.000 0.292 366 Y C 0.442 176.114 175.900 -0.381 0.000 1.136 366 Y CA 0.158 57.827 58.100 -0.718 0.000 1.255 366 Y CB -0.577 37.677 38.460 -0.343 0.000 0.991 366 Y HN 0.386 nan 8.280 nan 0.000 0.552 367 L N 3.819 124.582 121.223 -0.767 0.000 2.416 367 L HA 0.155 4.495 4.340 0.000 0.000 0.272 367 L C -0.210 176.302 176.870 -0.597 0.000 1.161 367 L CA -0.091 54.337 54.840 -0.687 0.000 0.845 367 L CB 0.376 42.064 42.059 -0.617 0.000 1.119 367 L HN 0.468 nan 8.230 nan 0.000 0.464 368 N N 2.563 120.753 118.700 -0.851 0.000 2.452 368 N HA 0.201 4.942 4.740 0.000 0.000 0.277 368 N C -1.082 173.873 175.510 -0.926 0.000 1.078 368 N CA -0.606 52.036 53.050 -0.681 0.000 0.947 368 N CB 1.311 39.619 38.487 -0.299 0.000 1.655 368 N HN 0.356 nan 8.380 nan 0.000 0.490 369 F N -0.377 119.546 119.950 -0.046 0.000 2.735 369 F HA 0.284 4.812 4.527 0.000 0.000 0.308 369 F C 0.525 176.302 175.800 -0.038 0.000 1.112 369 F CA -0.672 57.304 58.000 -0.040 0.000 1.235 369 F CB 0.294 39.268 39.000 -0.043 0.000 1.027 369 F HN 0.379 nan 8.300 nan 0.000 0.528 370 D N 1.012 121.435 120.400 0.037 0.000 2.339 370 D HA 0.170 4.811 4.640 0.000 0.000 0.245 370 D C 0.634 176.922 176.300 -0.020 0.000 1.115 370 D CA 0.219 54.227 54.000 0.014 0.000 0.917 370 D CB 1.133 41.926 40.800 -0.013 0.000 1.192 370 D HN 0.131 nan 8.370 nan 0.000 0.428 371 K N 0.935 121.313 120.400 -0.036 0.000 2.373 371 K HA 0.369 4.690 4.320 0.000 0.000 0.202 371 K C -0.174 176.344 176.600 -0.136 0.000 1.025 371 K CA -0.354 55.895 56.287 -0.064 0.000 1.115 371 K CB 1.008 33.484 32.500 -0.039 0.000 0.858 371 K HN 0.324 nan 8.250 nan 0.000 0.525 372 A N 1.616 124.329 122.820 -0.178 0.000 2.396 372 A HA 0.324 4.644 4.320 0.000 0.000 0.279 372 A C -0.564 176.694 177.584 -0.543 0.000 1.165 372 A CA -0.204 51.607 52.037 -0.377 0.000 0.824 372 A CB 0.437 19.264 19.000 -0.287 0.000 1.100 372 A HN 0.084 nan 8.150 nan 0.000 0.516 373 V N 4.909 124.414 119.914 -0.683 0.000 2.623 373 V HA 0.748 4.868 4.120 0.000 0.000 0.304 373 V C -1.497 174.251 176.094 -0.577 0.000 1.054 373 V CA -0.658 61.339 62.300 -0.505 0.000 0.882 373 V CB 1.151 32.844 31.823 -0.215 0.000 1.002 373 V HN 0.711 nan 8.190 nan 0.000 0.424 374 F N 4.475 124.458 119.950 0.056 0.000 2.523 374 F HA 0.721 5.248 4.527 0.000 0.000 0.329 374 F C 0.113 175.956 175.800 0.072 0.000 1.061 374 F CA -0.923 57.129 58.000 0.088 0.000 0.967 374 F CB 1.677 40.790 39.000 0.188 0.000 1.218 374 F HN 0.398 nan 8.300 nan 0.000 0.480 375 K N 2.508 123.064 120.400 0.260 0.000 2.138 375 K HA 0.800 5.120 4.320 0.000 0.000 0.263 375 K C -0.952 175.694 176.600 0.076 0.000 0.965 375 K CA -0.357 56.004 56.287 0.123 0.000 0.868 375 K CB 0.965 33.511 32.500 0.077 0.000 1.083 375 K HN 0.688 nan 8.250 nan 0.000 0.443 376 I N -1.144 119.436 120.570 0.017 0.000 3.509 376 I HA 0.643 4.814 4.170 0.000 0.000 0.311 376 I C -1.428 174.657 176.117 -0.053 0.000 1.178 376 I CA -1.228 60.032 61.300 -0.065 0.000 0.963 376 I CB 2.258 40.235 38.000 -0.039 0.000 1.352 376 I HN 0.617 nan 8.210 nan 0.000 0.482 377 N N 0.827 119.490 118.700 -0.063 0.000 2.969 377 N HA 0.313 5.053 4.740 0.000 0.000 0.230 377 N C -0.203 175.269 175.510 -0.063 0.000 1.397 377 N CA -0.567 52.447 53.050 -0.059 0.000 0.762 377 N CB 0.669 39.130 38.487 -0.043 0.000 1.495 377 N HN 0.832 nan 8.380 nan 0.000 0.583 378 I N -0.581 119.899 120.570 -0.150 0.000 2.830 378 I HA 0.011 4.181 4.170 0.000 0.000 0.263 378 I C 0.923 176.998 176.117 -0.070 0.000 1.230 378 I CA 0.214 61.377 61.300 -0.227 0.000 1.480 378 I CB -0.042 37.533 38.000 -0.708 0.000 1.095 378 I HN 0.095 nan 8.210 nan 0.000 0.455 379 V N 1.739 121.617 119.914 -0.060 0.000 2.231 379 V HA -0.163 3.957 4.120 0.000 0.000 0.250 379 V C -0.929 175.169 176.094 0.006 0.000 1.058 379 V CA 1.608 63.894 62.300 -0.024 0.000 1.022 379 V CB -2.189 29.619 31.823 -0.026 0.000 0.640 379 V HN 0.434 nan 8.190 nan 0.000 0.445 380 P HA 0.063 nan 4.420 nan 0.000 0.266 380 P C 0.501 177.823 177.300 0.037 0.000 1.215 380 P CA 0.373 63.484 63.100 0.019 0.000 0.763 380 P CB 0.213 31.922 31.700 0.015 0.000 0.806 381 K N 2.102 122.521 120.400 0.031 0.000 2.442 381 K HA -0.119 4.201 4.320 0.000 0.000 0.200 381 K C 1.452 178.074 176.600 0.036 0.000 1.045 381 K CA 1.240 57.546 56.287 0.032 0.000 0.937 381 K CB -0.283 32.232 32.500 0.025 0.000 0.757 381 K HN 0.396 nan 8.250 nan 0.000 0.474 382 V N -1.717 118.220 119.914 0.039 0.000 2.871 382 V HA -0.072 4.048 4.120 0.000 0.000 0.256 382 V C 1.270 177.404 176.094 0.066 0.000 1.082 382 V CA 1.210 63.536 62.300 0.042 0.000 1.105 382 V CB -0.213 31.629 31.823 0.032 0.000 0.713 382 V HN 0.191 nan 8.190 nan 0.000 0.473 383 N N -0.981 117.770 118.700 0.085 0.000 2.436 383 N HA 0.168 4.909 4.740 0.000 0.000 0.178 383 N C -0.189 175.466 175.510 0.241 0.000 1.026 383 N CA 0.780 53.919 53.050 0.148 0.000 0.880 383 N CB 0.375 38.933 38.487 0.118 0.000 1.061 383 N HN 0.691 nan 8.380 nan 0.000 0.434 384 Y N 0.600 120.872 120.300 -0.047 0.000 2.441 384 Y HA 0.339 4.890 4.550 0.000 0.000 0.334 384 Y C -0.911 174.903 175.900 -0.144 0.000 1.061 384 Y CA -0.922 57.062 58.100 -0.194 0.000 1.032 384 Y CB 1.337 39.532 38.460 -0.441 0.000 1.266 384 Y HN -0.073 nan 8.280 nan 0.000 0.441 385 T N 2.674 116.980 114.554 -0.414 0.000 2.932 385 T HA 0.432 4.782 4.350 0.000 0.000 0.289 385 T C 1.017 175.475 174.700 -0.404 0.000 1.039 385 T CA -0.764 61.183 62.100 -0.254 0.000 1.024 385 T CB 1.408 70.216 68.868 -0.100 0.000 1.090 385 T HN 0.685 nan 8.240 nan 0.000 0.496 386 I N -0.071 120.357 120.570 -0.237 0.000 2.264 386 I HA -0.156 4.014 4.170 0.000 0.000 0.248 386 I C 1.543 177.402 176.117 -0.431 0.000 1.111 386 I CA 1.673 62.772 61.300 -0.336 0.000 1.382 386 I CB -0.259 37.509 38.000 -0.387 0.000 1.060 386 I HN 0.686 nan 8.210 nan 0.000 0.418 387 Y N -0.345 119.903 120.300 -0.087 0.000 2.476 387 Y HA -0.017 4.533 4.550 0.000 0.000 0.283 387 Y C 1.793 177.662 175.900 -0.052 0.000 1.109 387 Y CA 0.461 58.544 58.100 -0.029 0.000 1.246 387 Y CB 0.089 38.544 38.460 -0.009 0.000 1.068 387 Y HN 0.127 nan 8.280 nan 0.000 0.552 388 D N -1.303 119.082 120.400 -0.025 0.000 2.433 388 D HA 0.215 4.856 4.640 0.000 0.000 0.211 388 D C 1.617 177.790 176.300 -0.212 0.000 1.114 388 D CA 0.937 54.907 54.000 -0.050 0.000 0.837 388 D CB 0.581 41.373 40.800 -0.014 0.000 0.984 388 D HN 0.326 nan 8.370 nan 0.000 0.505 389 G N 1.656 110.102 108.800 -0.589 0.000 2.591 389 G HA2 -0.386 3.574 3.960 0.000 0.000 0.298 389 G HA3 -0.386 3.574 3.960 0.000 0.000 0.298 389 G C 0.656 175.065 174.900 -0.818 0.000 1.195 389 G CA 0.352 44.792 45.100 -1.101 0.000 0.989 389 G HN 0.225 nan 8.290 nan 0.000 0.551 390 F N 1.876 121.801 119.950 -0.043 0.000 2.530 390 F HA 0.260 4.787 4.527 0.000 0.000 0.292 390 F C 1.861 177.714 175.800 0.089 0.000 1.109 390 F CA 0.689 58.779 58.000 0.151 0.000 1.450 390 F CB -0.021 39.167 39.000 0.314 0.000 1.114 390 F HN 0.155 nan 8.300 nan 0.000 0.560 391 N N 2.614 121.467 118.700 0.255 0.000 3.103 391 N HA 0.072 4.812 4.740 0.000 0.000 0.305 391 N C -0.367 175.194 175.510 0.085 0.000 1.232 391 N CA 0.191 53.345 53.050 0.172 0.000 1.190 391 N CB -0.387 38.214 38.487 0.190 0.000 1.461 391 N HN 0.197 nan 8.380 nan 0.000 0.538 392 L N 1.511 122.780 121.223 0.076 0.000 2.601 392 L HA -0.058 4.283 4.340 0.000 0.000 0.277 392 L C 1.447 178.335 176.870 0.029 0.000 1.219 392 L CA 0.022 54.887 54.840 0.041 0.000 0.915 392 L CB -0.019 42.068 42.059 0.047 0.000 1.160 392 L HN 0.280 nan 8.230 nan 0.000 0.494 393 R N 3.905 124.416 120.500 0.019 0.000 2.734 393 R HA 0.071 4.412 4.340 0.000 0.000 0.266 393 R C 0.070 176.372 176.300 0.003 0.000 1.044 393 R CA -0.600 55.504 56.100 0.007 0.000 1.128 393 R CB 0.080 30.382 30.300 0.003 0.000 1.010 393 R HN 0.705 nan 8.270 nan 0.000 0.461 394 N N 0.169 118.867 118.700 -0.004 0.000 2.705 394 N HA -0.166 4.575 4.740 0.000 0.000 0.255 394 N C -1.190 174.321 175.510 0.002 0.000 1.008 394 N CA 1.707 54.754 53.050 -0.005 0.000 0.742 394 N CB -1.003 37.480 38.487 -0.006 0.000 0.906 394 N HN 0.807 nan 8.380 nan 0.000 0.541 395 T N -0.595 113.961 114.554 0.004 0.000 2.762 395 T HA 0.248 4.599 4.350 0.000 0.000 0.301 395 T C 1.331 176.036 174.700 0.008 0.000 1.299 395 T CA -0.590 61.517 62.100 0.011 0.000 1.005 395 T CB 1.205 70.087 68.868 0.023 0.000 1.377 395 T HN 0.233 nan 8.240 nan 0.000 0.504 396 N N 1.086 119.794 118.700 0.013 0.000 2.270 396 N HA -0.047 4.693 4.740 0.000 0.000 0.181 396 N C 1.670 177.189 175.510 0.014 0.000 1.016 396 N CA 1.009 54.064 53.050 0.009 0.000 0.870 396 N CB -0.417 38.078 38.487 0.012 0.000 0.979 396 N HN 0.513 nan 8.380 nan 0.000 0.431 397 L N 0.569 121.811 121.223 0.032 0.000 2.265 397 L HA -0.025 4.315 4.340 0.000 0.000 0.215 397 L C 2.736 179.627 176.870 0.035 0.000 1.117 397 L CA 0.679 55.551 54.840 0.054 0.000 0.782 397 L CB -0.687 41.426 42.059 0.090 0.000 0.914 397 L HN 0.142 nan 8.230 nan 0.000 0.441 398 A N 0.725 123.551 122.820 0.011 0.000 1.873 398 A HA -0.190 4.131 4.320 0.000 0.000 0.219 398 A C 1.482 179.024 177.584 -0.070 0.000 1.269 398 A CA 2.154 54.182 52.037 -0.016 0.000 0.671 398 A CB -0.813 18.174 19.000 -0.022 0.000 0.842 398 A HN 0.420 nan 8.150 nan 0.000 0.460 399 A N -3.260 119.503 122.820 -0.096 0.000 2.261 399 A HA 0.560 4.880 4.320 0.000 0.000 0.323 399 A C 0.660 178.121 177.584 -0.204 0.000 1.107 399 A CA 0.131 52.055 52.037 -0.189 0.000 0.883 399 A CB 0.151 19.064 19.000 -0.147 0.000 1.251 399 A HN 0.776 nan 8.150 nan 0.000 0.502 400 N N -1.464 117.035 118.700 -0.336 0.000 2.753 400 N HA -0.216 4.524 4.740 0.000 0.000 0.251 400 N C -0.779 174.715 175.510 -0.027 0.000 1.097 400 N CA 0.722 53.658 53.050 -0.190 0.000 0.786 400 N CB -1.444 37.015 38.487 -0.046 0.000 1.137 400 N HN 0.769 nan 8.380 nan 0.000 0.566 401 F N -2.105 117.868 119.950 0.039 0.000 3.079 401 F HA -0.286 4.241 4.527 0.000 0.000 0.274 401 F C 1.212 177.034 175.800 0.036 0.000 0.940 401 F CA 0.751 58.783 58.000 0.053 0.000 0.932 401 F CB -2.208 36.823 39.000 0.052 0.000 0.891 401 F HN 0.252 nan 8.300 nan 0.000 0.722 402 N N 0.501 119.275 118.700 0.124 0.000 2.272 402 N HA -0.100 4.641 4.740 0.000 0.000 0.185 402 N C 2.173 177.741 175.510 0.097 0.000 1.014 402 N CA 1.335 54.434 53.050 0.081 0.000 0.870 402 N CB -0.450 38.063 38.487 0.043 0.000 0.975 402 N HN 0.613 nan 8.380 nan 0.000 0.433 403 G N 0.015 108.911 108.800 0.161 0.000 2.443 403 G HA2 -0.215 3.746 3.960 0.000 0.000 0.219 403 G HA3 -0.215 3.746 3.960 0.000 0.000 0.219 403 G C 1.295 176.318 174.900 0.205 0.000 1.131 403 G CA 0.301 45.536 45.100 0.225 0.000 0.775 403 G HN 0.351 nan 8.290 nan 0.000 0.547 404 Q N -0.151 119.742 119.800 0.154 0.000 2.425 404 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 404 Q C 0.503 176.322 176.000 -0.302 0.000 0.933 404 Q CA -0.406 55.385 55.803 -0.021 0.000 0.939 404 Q CB 0.189 28.985 28.738 0.097 0.000 1.044 404 Q HN 0.319 nan 8.270 nan 0.000 0.513 405 N N 0.988 119.577 118.700 -0.185 0.000 2.405 405 N HA -0.010 4.730 4.740 0.000 0.000 0.260 405 N C 0.386 175.648 175.510 -0.414 0.000 1.152 405 N CA 0.382 53.291 53.050 -0.235 0.000 0.948 405 N CB 1.245 39.684 38.487 -0.081 0.000 1.111 405 N HN -0.045 nan 8.380 nan 0.000 0.485 406 T N 3.635 117.838 114.554 -0.585 0.000 2.737 406 T HA -0.176 4.174 4.350 0.000 0.000 0.269 406 T C 1.143 175.658 174.700 -0.309 0.000 1.040 406 T CA 1.646 63.331 62.100 -0.691 0.000 1.142 406 T CB 0.164 68.645 68.868 -0.646 0.000 0.861 406 T HN 0.619 nan 8.240 nan 0.000 0.456 407 E N 0.647 120.737 120.200 -0.183 0.000 2.016 407 E HA 0.069 4.419 4.350 0.000 0.000 0.190 407 E C 2.180 178.748 176.600 -0.054 0.000 0.985 407 E CA 0.806 57.154 56.400 -0.087 0.000 0.802 407 E CB -0.260 29.407 29.700 -0.055 0.000 0.762 407 E HN 0.411 nan 8.360 nan 0.000 0.448 408 I N 1.058 121.598 120.570 -0.049 0.000 2.361 408 I HA -0.196 3.975 4.170 0.000 0.000 0.251 408 I C 1.431 177.553 176.117 0.008 0.000 1.133 408 I CA 0.812 62.103 61.300 -0.015 0.000 1.413 408 I CB -0.063 37.932 38.000 -0.007 0.000 1.073 408 I HN 0.068 nan 8.210 nan 0.000 0.424 409 N N 1.101 119.811 118.700 0.018 0.000 2.467 409 N HA -0.019 4.721 4.740 0.000 0.000 0.278 409 N C 1.057 176.651 175.510 0.140 0.000 1.306 409 N CA -0.129 52.976 53.050 0.090 0.000 0.905 409 N CB -0.397 38.190 38.487 0.167 0.000 1.236 409 N HN 0.242 nan 8.380 nan 0.000 0.509 410 N N 0.423 119.157 118.700 0.058 0.000 2.405 410 N HA -0.213 4.527 4.740 0.000 0.000 0.189 410 N C 0.987 176.525 175.510 0.046 0.000 1.021 410 N CA 0.899 53.978 53.050 0.049 0.000 0.891 410 N CB -0.019 38.474 38.487 0.011 0.000 0.955 410 N HN 0.250 nan 8.380 nan 0.000 0.443 411 M N 1.059 120.673 119.600 0.023 0.000 2.175 411 M HA -0.006 4.474 4.480 0.000 0.000 0.264 411 M C 0.639 176.889 176.300 -0.083 0.000 1.063 411 M CA 0.934 56.225 55.300 -0.014 0.000 1.119 411 M CB -1.037 31.559 32.600 -0.007 0.000 1.377 411 M HN 0.153 nan 8.290 nan 0.000 0.415 412 N N -0.396 118.193 118.700 -0.186 0.000 2.346 412 N HA 0.122 4.862 4.740 0.000 0.000 0.225 412 N C -0.967 173.925 175.510 -1.031 0.000 1.144 412 N CA 0.204 52.942 53.050 -0.520 0.000 0.837 412 N CB 0.060 38.161 38.487 -0.644 0.000 1.069 412 N HN 0.165 nan 8.380 nan 0.000 0.487 413 F N -0.204 119.639 119.950 -0.178 0.000 2.946 413 F HA 0.127 4.655 4.527 0.000 0.000 0.375 413 F C -0.006 175.738 175.800 -0.093 0.000 1.320 413 F CA -0.744 57.108 58.000 -0.246 0.000 1.181 413 F CB 0.292 38.943 39.000 -0.582 0.000 2.051 413 F HN -0.318 nan 8.300 nan 0.000 0.622 414 T N 1.669 116.297 114.554 0.123 0.000 2.769 414 T HA 0.093 4.443 4.350 0.000 0.000 0.293 414 T C 0.285 175.159 174.700 0.291 0.000 0.931 414 T CA -0.120 62.072 62.100 0.153 0.000 1.139 414 T CB 0.486 69.405 68.868 0.086 0.000 0.881 414 T HN 0.314 nan 8.240 nan 0.000 0.532 415 K N 3.820 124.420 120.400 0.333 0.000 2.237 415 K HA 0.411 4.731 4.320 0.000 0.000 0.270 415 K C -0.062 176.616 176.600 0.129 0.000 1.015 415 K CA -0.461 56.038 56.287 0.355 0.000 0.949 415 K CB 0.423 33.126 32.500 0.338 0.000 0.976 415 K HN 0.487 nan 8.250 nan 0.000 0.472 416 L N 1.962 123.203 121.223 0.030 0.000 2.793 416 L HA 0.577 4.917 4.340 0.000 0.000 0.242 416 L C -0.022 176.834 176.870 -0.023 0.000 1.315 416 L CA -0.964 53.877 54.840 0.001 0.000 1.263 416 L CB 0.602 42.648 42.059 -0.021 0.000 2.076 416 L HN 0.669 nan 8.230 nan 0.000 0.575 417 K N 0.000 120.384 120.400 -0.026 0.000 2.780 417 K HA 0.000 4.320 4.320 0.000 0.000 0.191 417 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 417 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543