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 3jwh_1_A DATA FIRST_RESID 262 DATA SEQUENCE ISLNQQRMNG VVAALKQSNA RRVIDLGCGQ GNLLKILLKD SFFEQITGVD DATA SEQUENCE VSYRSLEIAQ ERLDRLRLPR NQWERLQLIQ GALTYQDKRF HGYDAATVIE DATA SEQUENCE VIEHLDLSRL GAFERVLFEF AQPKIVIVTT PNIEYNVKFA XXXXXXXXXX DATA SEQUENCE XHRFEWTRSQ FQNWANKITE RFAYNVQFQP IGEADPEVGS PTQMAVFIHR DATA SEQUENCE GH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 262 I C 0.000 176.102 176.117 -0.025 0.000 1.063 262 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 262 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 263 S N 0.307 115.992 115.700 -0.025 0.000 2.617 263 S HA 0.549 5.022 4.470 0.004 0.000 0.259 263 S C 1.423 176.000 174.600 -0.038 0.000 1.301 263 S CA 0.622 58.805 58.200 -0.028 0.000 0.984 263 S CB 1.122 64.308 63.200 -0.024 0.000 0.954 263 S HN 1.726 nan 8.310 nan 0.000 0.572 264 L N 2.542 123.738 121.223 -0.044 0.000 2.017 264 L HA -0.021 4.322 4.340 0.004 0.000 0.208 264 L C 2.040 178.874 176.870 -0.060 0.000 1.073 264 L CA 1.934 56.736 54.840 -0.062 0.000 0.745 264 L CB -1.451 40.566 42.059 -0.068 0.000 0.894 264 L HN 0.704 nan 8.230 nan 0.000 0.432 265 N N -0.345 118.326 118.700 -0.049 0.000 2.120 265 N HA -0.243 4.499 4.740 0.004 0.000 0.188 265 N C 1.842 177.326 175.510 -0.043 0.000 1.024 265 N CA 1.466 54.487 53.050 -0.048 0.000 0.852 265 N CB -0.351 38.113 38.487 -0.039 0.000 1.003 265 N HN 0.457 nan 8.380 nan 0.000 0.424 266 Q N 1.365 121.143 119.800 -0.037 0.000 2.224 266 Q HA -0.036 4.307 4.340 0.004 0.000 0.203 266 Q C 1.797 177.777 176.000 -0.034 0.000 0.970 266 Q CA 1.328 57.112 55.803 -0.032 0.000 0.865 266 Q CB -0.111 28.611 28.738 -0.026 0.000 0.922 266 Q HN 0.421 nan 8.270 nan 0.000 0.445 267 Q N -0.695 119.080 119.800 -0.041 0.000 2.123 267 Q HA -0.110 4.232 4.340 0.004 0.000 0.199 267 Q C 2.093 178.067 176.000 -0.045 0.000 0.966 267 Q CA 1.101 56.877 55.803 -0.044 0.000 0.845 267 Q CB -0.050 28.655 28.738 -0.056 0.000 0.907 267 Q HN 0.322 nan 8.270 nan 0.000 0.439 268 R N 0.066 120.534 120.500 -0.053 0.000 2.062 268 R HA -0.147 4.196 4.340 0.004 0.000 0.231 268 R C 2.151 178.426 176.300 -0.040 0.000 1.136 268 R CA 1.412 57.480 56.100 -0.053 0.000 0.948 268 R CB -0.061 30.200 30.300 -0.066 0.000 0.845 268 R HN 0.146 nan 8.270 nan 0.000 0.430 269 M N 1.150 120.726 119.600 -0.040 0.000 2.080 269 M HA -0.189 4.294 4.480 0.004 0.000 0.260 269 M C 1.736 178.021 176.300 -0.024 0.000 1.068 269 M CA 1.708 56.986 55.300 -0.037 0.000 1.109 269 M CB -0.422 32.156 32.600 -0.038 0.000 1.342 269 M HN 0.178 nan 8.290 nan 0.000 0.405 270 N N -0.342 118.346 118.700 -0.021 0.000 2.120 270 N HA -0.104 4.639 4.740 0.004 0.000 0.188 270 N C 1.720 177.224 175.510 -0.009 0.000 1.024 270 N CA 1.668 54.710 53.050 -0.014 0.000 0.852 270 N CB -0.616 37.861 38.487 -0.018 0.000 1.003 270 N HN 0.533 nan 8.380 nan 0.000 0.424 271 G N 0.870 109.662 108.800 -0.013 0.000 2.422 271 G HA2 -0.146 3.817 3.960 0.004 0.000 0.218 271 G HA3 -0.146 3.817 3.960 0.004 0.000 0.218 271 G C 1.770 176.675 174.900 0.008 0.000 1.146 271 G CA 0.603 45.701 45.100 -0.004 0.000 0.769 271 G HN 0.173 nan 8.290 nan 0.000 0.547 272 V N 0.456 120.372 119.914 0.004 0.000 2.323 272 V HA -0.126 3.997 4.120 0.004 0.000 0.244 272 V C 3.002 179.118 176.094 0.036 0.000 1.041 272 V CA 1.295 63.604 62.300 0.015 0.000 1.025 272 V CB -0.311 31.506 31.823 -0.010 0.000 0.656 272 V HN 0.232 nan 8.190 nan 0.000 0.451 273 V N 0.594 120.526 119.914 0.031 0.000 2.332 273 V HA -0.276 3.846 4.120 0.004 0.000 0.248 273 V C 2.731 178.873 176.094 0.080 0.000 1.055 273 V CA 2.064 64.419 62.300 0.092 0.000 1.038 273 V CB -1.200 30.673 31.823 0.084 0.000 0.651 273 V HN 0.554 nan 8.190 nan 0.000 0.450 274 A N 0.009 122.843 122.820 0.025 0.000 1.902 274 A HA -0.115 4.208 4.320 0.004 0.000 0.217 274 A C 2.430 180.022 177.584 0.014 0.000 1.181 274 A CA 2.124 54.157 52.037 -0.006 0.000 0.623 274 A CB -0.776 18.218 19.000 -0.009 0.000 0.818 274 A HN 0.575 nan 8.150 nan 0.000 0.443 275 A N -0.340 122.505 122.820 0.041 0.000 1.898 275 A HA -0.002 4.320 4.320 0.004 0.000 0.216 275 A C 2.173 179.814 177.584 0.096 0.000 1.181 275 A CA 1.400 53.472 52.037 0.059 0.000 0.620 275 A CB -0.586 18.452 19.000 0.063 0.000 0.819 275 A HN 0.468 nan 8.150 nan 0.000 0.442 276 L N -0.672 120.634 121.223 0.139 0.000 2.012 276 L HA -0.239 4.104 4.340 0.004 0.000 0.210 276 L C 2.636 179.647 176.870 0.236 0.000 1.073 276 L CA 1.905 56.889 54.840 0.240 0.000 0.748 276 L CB -0.458 41.831 42.059 0.384 0.000 0.891 276 L HN 0.364 nan 8.230 nan 0.000 0.431 277 K N -0.359 120.089 120.400 0.080 0.000 2.057 277 K HA -0.202 4.120 4.320 0.004 0.000 0.207 277 K C 2.119 178.717 176.600 -0.003 0.000 1.049 277 K CA 1.337 57.533 56.287 -0.152 0.000 0.931 277 K CB -0.138 32.069 32.500 -0.489 0.000 0.714 277 K HN 0.416 nan 8.250 nan 0.000 0.440 278 Q N -0.008 119.799 119.800 0.011 0.000 2.226 278 Q HA -0.070 4.273 4.340 0.004 0.000 0.204 278 Q C 1.571 177.612 176.000 0.069 0.000 0.975 278 Q CA 1.142 56.963 55.803 0.030 0.000 0.866 278 Q CB 0.109 28.860 28.738 0.022 0.000 0.915 278 Q HN 0.162 nan 8.270 nan 0.000 0.440 279 S N 0.951 116.714 115.700 0.105 0.000 2.575 279 S HA -0.002 4.471 4.470 0.004 0.000 0.215 279 S C 0.348 175.035 174.600 0.145 0.000 0.966 279 S CA -0.023 58.248 58.200 0.118 0.000 0.911 279 S CB 0.020 63.301 63.200 0.134 0.000 0.780 279 S HN 0.450 nan 8.310 nan 0.000 0.514 280 N N 1.594 120.413 118.700 0.199 0.000 2.725 280 N HA -0.208 4.534 4.740 0.004 0.000 0.251 280 N C -0.365 175.259 175.510 0.190 0.000 1.031 280 N CA 0.697 53.898 53.050 0.250 0.000 0.720 280 N CB -1.347 37.222 38.487 0.136 0.000 0.930 280 N HN 0.444 nan 8.380 nan 0.000 0.543 281 A N 0.986 123.970 122.820 0.274 0.000 2.527 281 A HA 0.399 4.721 4.320 0.004 0.000 0.313 281 A C 1.347 179.096 177.584 0.275 0.000 1.410 281 A CA -0.518 51.667 52.037 0.246 0.000 1.060 281 A CB 0.344 19.509 19.000 0.275 0.000 1.137 281 A HN 0.353 nan 8.150 nan 0.000 0.542 282 R N 1.353 121.888 120.500 0.059 0.000 2.140 282 R HA 0.062 4.404 4.340 0.004 0.000 0.213 282 R C 0.014 176.419 176.300 0.175 0.000 1.059 282 R CA 0.663 56.726 56.100 -0.061 0.000 1.000 282 R CB 0.005 30.141 30.300 -0.273 0.000 0.910 282 R HN 0.556 nan 8.270 nan 0.000 0.455 283 R N 1.642 122.247 120.500 0.174 0.000 2.215 283 R HA 0.362 4.705 4.340 0.004 0.000 0.337 283 R C -0.693 175.829 176.300 0.370 0.000 1.010 283 R CA -0.348 55.900 56.100 0.246 0.000 0.871 283 R CB 1.510 31.889 30.300 0.132 0.000 1.134 283 R HN -0.165 nan 8.270 nan 0.000 0.477 284 V N 4.704 124.802 119.914 0.308 0.000 2.680 284 V HA 0.516 4.638 4.120 0.004 0.000 0.309 284 V C 0.052 176.035 176.094 -0.186 0.000 1.052 284 V CA -0.993 61.368 62.300 0.102 0.000 0.908 284 V CB 2.663 34.486 31.823 -0.000 0.000 1.001 284 V HN 0.645 nan 8.190 nan 0.000 0.431 285 I N 2.553 122.856 120.570 -0.445 0.000 2.418 285 I HA 0.516 4.689 4.170 0.004 0.000 0.287 285 I C -1.111 174.784 176.117 -0.371 0.000 1.008 285 I CA -0.329 60.581 61.300 -0.650 0.000 1.104 285 I CB 1.602 38.894 38.000 -1.180 0.000 1.264 285 I HN 0.715 nan 8.210 nan 0.000 0.438 286 D N 8.117 128.346 120.400 -0.286 0.000 2.396 286 D HA 0.319 4.962 4.640 0.004 0.000 0.225 286 D C -0.761 175.408 176.300 -0.218 0.000 1.121 286 D CA -0.147 53.726 54.000 -0.210 0.000 0.853 286 D CB 0.757 41.459 40.800 -0.163 0.000 1.043 286 D HN 0.416 nan 8.370 nan 0.000 0.500 287 L N 3.605 124.698 121.223 -0.218 0.000 2.315 287 L HA 0.475 4.818 4.340 0.004 0.000 0.283 287 L C 1.341 178.098 176.870 -0.187 0.000 1.089 287 L CA -0.531 54.173 54.840 -0.226 0.000 0.833 287 L CB 1.032 42.979 42.059 -0.187 0.000 1.170 287 L HN 0.716 nan 8.230 nan 0.000 0.442 288 G N 2.057 110.749 108.800 -0.180 0.000 2.303 288 G HA2 -0.253 3.710 3.960 0.004 0.000 0.260 288 G HA3 -0.253 3.710 3.960 0.004 0.000 0.260 288 G C 0.748 175.573 174.900 -0.124 0.000 1.106 288 G CA 0.009 45.013 45.100 -0.159 0.000 0.900 288 G HN 0.978 nan 8.290 nan 0.000 0.495 289 C N -0.746 118.484 119.300 -0.116 0.000 2.437 289 C HA 0.459 4.922 4.460 0.004 0.000 0.283 289 C C 2.671 177.614 174.990 -0.078 0.000 1.424 289 C CA 0.723 59.682 59.018 -0.098 0.000 1.782 289 C CB -1.320 26.364 27.740 -0.094 0.000 1.833 289 C HN 2.504 nan 8.230 nan 0.000 0.532 290 G N 0.860 109.614 108.800 -0.077 0.000 2.596 290 G HA2 -0.338 3.625 3.960 0.004 0.000 0.295 290 G HA3 -0.338 3.625 3.960 0.004 0.000 0.295 290 G C 0.485 175.355 174.900 -0.049 0.000 1.240 290 G CA 0.780 45.842 45.100 -0.064 0.000 0.985 290 G HN 0.637 nan 8.290 nan 0.000 0.555 291 Q N 1.595 121.371 119.800 -0.040 0.000 2.515 291 Q HA 0.303 4.645 4.340 0.004 0.000 0.212 291 Q C 1.858 177.844 176.000 -0.023 0.000 0.970 291 Q CA 1.081 56.868 55.803 -0.027 0.000 0.941 291 Q CB 0.048 28.773 28.738 -0.023 0.000 0.998 291 Q HN 2.200 nan 8.270 nan 0.000 0.518 292 G N 1.205 109.985 108.800 -0.034 0.000 2.142 292 G HA2 -0.239 3.724 3.960 0.004 0.000 0.225 292 G HA3 -0.239 3.724 3.960 0.004 0.000 0.225 292 G C 0.482 175.360 174.900 -0.036 0.000 1.015 292 G CA 0.250 45.330 45.100 -0.033 0.000 0.716 292 G HN 0.253 nan 8.290 nan 0.000 0.508 293 N N -0.103 118.573 118.700 -0.040 0.000 2.043 293 N HA -0.091 4.651 4.740 0.004 0.000 0.193 293 N C 2.237 177.716 175.510 -0.052 0.000 1.037 293 N CA 1.603 54.629 53.050 -0.040 0.000 0.851 293 N CB -0.289 38.174 38.487 -0.040 0.000 1.027 293 N HN 0.593 nan 8.380 nan 0.000 0.422 294 L N 1.324 122.506 121.223 -0.068 0.000 2.093 294 L HA 0.039 4.382 4.340 0.004 0.000 0.208 294 L C 2.002 178.805 176.870 -0.111 0.000 1.085 294 L CA 1.117 55.902 54.840 -0.092 0.000 0.755 294 L CB -0.529 41.468 42.059 -0.104 0.000 0.904 294 L HN 0.109 nan 8.230 nan 0.000 0.435 295 L N -0.395 120.772 121.223 -0.093 0.000 2.083 295 L HA -0.242 4.100 4.340 0.004 0.000 0.209 295 L C 2.626 179.455 176.870 -0.068 0.000 1.083 295 L CA 1.716 56.503 54.840 -0.088 0.000 0.752 295 L CB -0.708 41.318 42.059 -0.055 0.000 0.899 295 L HN 0.345 nan 8.230 nan 0.000 0.433 296 K N 1.011 121.382 120.400 -0.047 0.000 2.026 296 K HA -0.174 4.148 4.320 0.004 0.000 0.208 296 K C 2.083 178.657 176.600 -0.044 0.000 1.048 296 K CA 1.420 57.688 56.287 -0.033 0.000 0.929 296 K CB -0.082 32.408 32.500 -0.017 0.000 0.713 296 K HN 0.187 nan 8.250 nan 0.000 0.439 297 I N 1.083 121.622 120.570 -0.051 0.000 2.315 297 I HA -0.277 3.895 4.170 0.004 0.000 0.248 297 I C 2.056 178.151 176.117 -0.036 0.000 1.117 297 I CA 0.978 62.256 61.300 -0.038 0.000 1.404 297 I CB -0.103 37.873 38.000 -0.041 0.000 1.071 297 I HN 0.199 nan 8.210 nan 0.000 0.419 298 L N -0.207 120.936 121.223 -0.134 0.000 2.072 298 L HA -0.187 4.156 4.340 0.004 0.000 0.205 298 L C 2.518 179.393 176.870 0.009 0.000 1.079 298 L CA 1.049 55.755 54.840 -0.223 0.000 0.752 298 L CB -0.502 41.248 42.059 -0.516 0.000 0.906 298 L HN 0.303 nan 8.230 nan 0.000 0.436 299 L N 0.187 121.385 121.223 -0.040 0.000 2.083 299 L HA -0.222 4.121 4.340 0.004 0.000 0.209 299 L C 2.568 179.395 176.870 -0.073 0.000 1.083 299 L CA 1.602 56.411 54.840 -0.052 0.000 0.752 299 L CB -0.186 41.812 42.059 -0.101 0.000 0.899 299 L HN 0.303 nan 8.230 nan 0.000 0.433 300 K N -0.900 119.466 120.400 -0.056 0.000 2.211 300 K HA -0.120 4.203 4.320 0.004 0.000 0.203 300 K C 0.469 177.078 176.600 0.014 0.000 1.050 300 K CA 0.402 56.655 56.287 -0.056 0.000 0.945 300 K CB -0.039 32.439 32.500 -0.037 0.000 0.732 300 K HN 0.153 nan 8.250 nan 0.000 0.451 301 D N 0.639 121.108 120.400 0.115 0.000 2.380 301 D HA 0.010 4.653 4.640 0.004 0.000 0.230 301 D C 0.618 177.042 176.300 0.208 0.000 1.154 301 D CA -0.092 54.023 54.000 0.192 0.000 0.859 301 D CB 1.168 42.178 40.800 0.350 0.000 1.045 301 D HN 0.058 nan 8.370 nan 0.000 0.495 302 S N 3.164 118.921 115.700 0.096 0.000 2.584 302 S HA -0.185 4.288 4.470 0.004 0.000 0.240 302 S C 1.772 176.389 174.600 0.027 0.000 0.975 302 S CA -0.013 58.219 58.200 0.053 0.000 0.949 302 S CB -0.552 62.656 63.200 0.013 0.000 0.761 302 S HN 0.560 nan 8.310 nan 0.000 0.536 303 F N 2.015 121.864 119.950 -0.168 0.000 2.186 303 F HA 0.239 4.768 4.527 0.004 0.000 0.299 303 F C 0.259 175.802 175.800 -0.429 0.000 1.090 303 F CA 0.078 57.860 58.000 -0.364 0.000 1.307 303 F CB -0.229 38.408 39.000 -0.603 0.000 1.019 303 F HN 0.109 nan 8.300 nan 0.000 0.489 304 F N 1.713 121.697 119.950 0.056 0.000 2.456 304 F HA 0.199 4.728 4.527 0.004 0.000 0.358 304 F C 1.396 177.155 175.800 -0.069 0.000 1.095 304 F CA -0.204 57.781 58.000 -0.025 0.000 1.216 304 F CB 0.562 39.624 39.000 0.104 0.000 1.125 304 F HN 0.002 nan 8.300 nan 0.000 0.549 305 E N 0.928 121.156 120.200 0.045 0.000 2.452 305 E HA 0.013 4.366 4.350 0.004 0.000 0.197 305 E C 0.067 176.709 176.600 0.071 0.000 1.022 305 E CA 0.163 56.571 56.400 0.014 0.000 0.890 305 E CB 0.572 30.238 29.700 -0.056 0.000 0.918 305 E HN 0.610 nan 8.360 nan 0.000 0.496 306 Q N 0.770 120.653 119.800 0.138 0.000 2.364 306 Q HA 0.300 4.642 4.340 0.004 0.000 0.257 306 Q C -2.065 174.049 176.000 0.189 0.000 0.956 306 Q CA -0.441 55.455 55.803 0.155 0.000 0.924 306 Q CB 1.235 30.063 28.738 0.150 0.000 1.413 306 Q HN -0.024 nan 8.270 nan 0.000 0.418 307 I N 2.733 123.385 120.570 0.137 0.000 2.410 307 I HA 0.439 4.612 4.170 0.004 0.000 0.286 307 I C -0.671 175.482 176.117 0.060 0.000 1.009 307 I CA -0.040 61.297 61.300 0.061 0.000 1.111 307 I CB 2.288 40.290 38.000 0.003 0.000 1.262 307 I HN 0.499 nan 8.210 nan 0.000 0.443 308 T N 4.477 119.026 114.554 -0.010 0.000 2.841 308 T HA 0.720 5.072 4.350 0.004 0.000 0.285 308 T C -0.009 174.617 174.700 -0.123 0.000 0.991 308 T CA -0.814 61.267 62.100 -0.032 0.000 0.966 308 T CB 1.619 70.475 68.868 -0.021 0.000 0.962 308 T HN 0.725 nan 8.240 nan 0.000 0.438 309 G N 1.528 110.286 108.800 -0.070 0.000 2.416 309 G HA2 0.625 4.588 3.960 0.004 0.000 0.324 309 G HA3 0.625 4.588 3.960 0.004 0.000 0.324 309 G C -1.079 173.776 174.900 -0.074 0.000 1.194 309 G CA -0.491 44.554 45.100 -0.092 0.000 0.922 309 G HN 0.673 nan 8.290 nan 0.000 0.467 310 V N 2.525 122.373 119.914 -0.110 0.000 2.540 310 V HA 0.623 4.745 4.120 0.004 0.000 0.302 310 V C -0.806 175.234 176.094 -0.091 0.000 1.035 310 V CA -0.740 61.515 62.300 -0.075 0.000 0.873 310 V CB 1.939 33.696 31.823 -0.109 0.000 0.992 310 V HN 0.798 nan 8.190 nan 0.000 0.428 311 D N 1.992 122.345 120.400 -0.079 0.000 2.736 311 D HA 0.231 4.874 4.640 0.004 0.000 0.223 311 D C 0.029 176.251 176.300 -0.129 0.000 1.231 311 D CA -0.396 53.542 54.000 -0.103 0.000 0.818 311 D CB 3.442 44.180 40.800 -0.104 0.000 1.587 311 D HN 0.294 nan 8.370 nan 0.000 0.463 312 V N 2.157 121.998 119.914 -0.121 0.000 3.129 312 V HA 0.013 4.136 4.120 0.004 0.000 0.259 312 V C 0.809 176.787 176.094 -0.193 0.000 1.116 312 V CA 1.196 63.411 62.300 -0.142 0.000 1.127 312 V CB 0.245 32.020 31.823 -0.078 0.000 0.742 312 V HN 0.464 nan 8.190 nan 0.000 0.474 313 S N -1.253 114.360 115.700 -0.146 0.000 2.465 313 S HA 0.248 4.721 4.470 0.004 0.000 0.279 313 S C 0.550 175.084 174.600 -0.110 0.000 1.201 313 S CA -0.392 57.753 58.200 -0.092 0.000 1.053 313 S CB 0.600 63.771 63.200 -0.047 0.000 0.953 313 S HN 0.448 nan 8.310 nan 0.000 0.488 314 Y N 3.677 123.969 120.300 -0.014 0.000 2.200 314 Y HA -0.005 4.547 4.550 0.004 0.000 0.290 314 Y C 2.579 178.472 175.900 -0.011 0.000 1.137 314 Y CA 1.367 59.461 58.100 -0.009 0.000 1.163 314 Y CB -0.289 38.166 38.460 -0.009 0.000 0.988 314 Y HN 0.604 nan 8.280 nan 0.000 0.518 315 R N 0.260 120.844 120.500 0.139 0.000 2.083 315 R HA -0.141 4.202 4.340 0.004 0.000 0.237 315 R C 2.297 178.617 176.300 0.033 0.000 1.137 315 R CA 2.060 58.201 56.100 0.069 0.000 0.951 315 R CB -0.815 29.509 30.300 0.041 0.000 0.851 315 R HN 0.120 nan 8.270 nan 0.000 0.434 316 S N 0.096 115.801 115.700 0.009 0.000 2.382 316 S HA -0.066 4.406 4.470 0.004 0.000 0.228 316 S C 1.546 176.140 174.600 -0.010 0.000 1.027 316 S CA 0.952 59.144 58.200 -0.013 0.000 0.991 316 S CB -0.230 62.947 63.200 -0.038 0.000 0.823 316 S HN 0.138 nan 8.310 nan 0.000 0.469 317 L N 1.838 123.055 121.223 -0.011 0.000 2.093 317 L HA 0.027 4.370 4.340 0.004 0.000 0.208 317 L C 2.399 179.282 176.870 0.022 0.000 1.085 317 L CA 1.522 56.358 54.840 -0.007 0.000 0.755 317 L CB -1.175 40.867 42.059 -0.028 0.000 0.904 317 L HN 0.200 nan 8.230 nan 0.000 0.435 318 E N -0.366 119.858 120.200 0.040 0.000 2.072 318 E HA -0.149 4.204 4.350 0.004 0.000 0.191 318 E C 2.388 179.004 176.600 0.027 0.000 0.985 318 E CA 1.019 57.444 56.400 0.041 0.000 0.801 318 E CB -0.117 29.612 29.700 0.049 0.000 0.750 318 E HN 0.454 nan 8.360 nan 0.000 0.452 319 I N 1.152 121.734 120.570 0.020 0.000 2.226 319 I HA -0.261 3.911 4.170 0.004 0.000 0.245 319 I C 2.525 178.651 176.117 0.015 0.000 1.100 319 I CA 1.012 62.320 61.300 0.013 0.000 1.374 319 I CB -0.396 37.607 38.000 0.005 0.000 1.057 319 I HN -0.005 nan 8.210 nan 0.000 0.413 320 A N 0.304 123.131 122.820 0.011 0.000 1.892 320 A HA -0.332 3.991 4.320 0.004 0.000 0.218 320 A C 2.247 179.852 177.584 0.035 0.000 1.188 320 A CA 2.219 54.264 52.037 0.014 0.000 0.631 320 A CB -0.749 18.253 19.000 0.003 0.000 0.822 320 A HN 0.410 nan 8.150 nan 0.000 0.447 321 Q N -0.110 119.713 119.800 0.038 0.000 2.135 321 Q HA -0.194 4.149 4.340 0.004 0.000 0.204 321 Q C 1.906 177.936 176.000 0.050 0.000 0.981 321 Q CA 2.285 58.118 55.803 0.051 0.000 0.856 321 Q CB -0.367 28.394 28.738 0.038 0.000 0.902 321 Q HN 0.790 nan 8.270 nan 0.000 0.425 322 E N -0.310 119.912 120.200 0.036 0.000 2.017 322 E HA -0.241 4.112 4.350 0.004 0.000 0.193 322 E C 1.916 178.543 176.600 0.045 0.000 0.997 322 E CA 1.593 58.011 56.400 0.031 0.000 0.804 322 E CB -0.120 29.592 29.700 0.021 0.000 0.757 322 E HN 0.511 nan 8.360 nan 0.000 0.448 323 R N 0.278 120.804 120.500 0.044 0.000 2.148 323 R HA -0.053 4.289 4.340 0.004 0.000 0.223 323 R C 2.471 178.820 176.300 0.082 0.000 1.088 323 R CA 0.929 57.059 56.100 0.050 0.000 0.985 323 R CB -0.603 29.715 30.300 0.031 0.000 0.880 323 R HN 0.232 nan 8.270 nan 0.000 0.451 324 L N 1.485 122.768 121.223 0.100 0.000 2.191 324 L HA -0.122 4.221 4.340 0.004 0.000 0.212 324 L C 1.330 178.376 176.870 0.293 0.000 1.103 324 L CA 1.037 55.974 54.840 0.162 0.000 0.769 324 L CB -0.312 41.848 42.059 0.169 0.000 0.908 324 L HN 0.185 nan 8.230 nan 0.000 0.438 325 D N -0.219 120.304 120.400 0.206 0.000 2.355 325 D HA -0.046 4.596 4.640 0.004 0.000 0.218 325 D C 1.900 178.313 176.300 0.189 0.000 1.004 325 D CA 0.475 54.586 54.000 0.185 0.000 0.880 325 D CB 0.150 40.966 40.800 0.026 0.000 0.911 325 D HN 0.293 nan 8.370 nan 0.000 0.528 326 R N -0.147 120.448 120.500 0.158 0.000 2.323 326 R HA 0.149 4.491 4.340 0.004 0.000 0.198 326 R C 0.667 177.056 176.300 0.149 0.000 0.988 326 R CA 0.089 56.261 56.100 0.119 0.000 1.041 326 R CB 0.292 30.636 30.300 0.074 0.000 0.926 326 R HN 0.093 nan 8.270 nan 0.000 0.476 327 L N 1.299 122.661 121.223 0.231 0.000 2.399 327 L HA 0.294 4.637 4.340 0.004 0.000 0.266 327 L C 0.371 177.416 176.870 0.292 0.000 1.114 327 L CA -0.639 54.305 54.840 0.173 0.000 0.804 327 L CB 0.654 42.726 42.059 0.022 0.000 1.146 327 L HN -0.086 nan 8.230 nan 0.000 0.451 328 R N 3.693 124.284 120.500 0.151 0.000 2.393 328 R HA 0.747 5.089 4.340 0.004 0.000 0.315 328 R C -1.058 175.279 176.300 0.062 0.000 0.952 328 R CA -0.514 55.704 56.100 0.195 0.000 0.842 328 R CB 1.473 31.845 30.300 0.119 0.000 1.163 328 R HN 0.523 nan 8.270 nan 0.000 0.450 329 L N 2.769 124.052 121.223 0.100 0.000 2.479 329 L HA 0.558 4.901 4.340 0.004 0.000 0.255 329 L C -2.296 174.588 176.870 0.023 0.000 1.026 329 L CA -2.238 52.509 54.840 -0.156 0.000 0.842 329 L CB 2.493 44.088 42.059 -0.774 0.000 1.444 329 L HN 0.302 nan 8.230 nan 0.000 0.409 330 P HA 0.199 nan 4.420 nan 0.000 0.272 330 P C 0.129 177.514 177.300 0.142 0.000 1.230 330 P CA -0.468 62.667 63.100 0.058 0.000 0.788 330 P CB 0.804 32.511 31.700 0.013 0.000 0.949 331 R N 2.498 123.114 120.500 0.194 0.000 2.097 331 R HA -0.237 4.106 4.340 0.004 0.000 0.236 331 R C 1.833 178.258 176.300 0.209 0.000 1.135 331 R CA 2.304 58.557 56.100 0.254 0.000 0.934 331 R CB -0.637 29.752 30.300 0.149 0.000 0.846 331 R HN 0.609 nan 8.270 nan 0.000 0.431 332 N N 0.260 119.028 118.700 0.113 0.000 2.334 332 N HA -0.236 4.507 4.740 0.004 0.000 0.187 332 N C 1.491 177.041 175.510 0.068 0.000 1.016 332 N CA 1.490 54.589 53.050 0.081 0.000 0.879 332 N CB -0.472 38.042 38.487 0.045 0.000 0.965 332 N HN 0.306 nan 8.380 nan 0.000 0.438 333 Q N -0.293 119.521 119.800 0.023 0.000 2.230 333 Q HA 0.061 4.404 4.340 0.004 0.000 0.202 333 Q C 1.308 177.263 176.000 -0.074 0.000 0.963 333 Q CA 1.183 56.939 55.803 -0.078 0.000 0.866 333 Q CB -0.391 28.219 28.738 -0.213 0.000 0.931 333 Q HN 0.570 nan 8.270 nan 0.000 0.452 334 W N 0.314 121.634 121.300 0.033 0.000 2.436 334 W HA -0.029 4.632 4.660 0.002 0.000 0.284 334 W C 1.768 178.307 176.519 0.034 0.000 1.225 334 W CA 0.386 57.750 57.345 0.032 0.000 1.271 334 W CB 0.226 29.702 29.460 0.026 0.000 1.114 334 W HN 0.066 nan 8.180 nan 0.000 0.559 335 E N 0.467 120.811 120.200 0.241 0.000 2.472 335 E HA -0.117 4.236 4.350 0.004 0.000 0.200 335 E C 1.696 178.368 176.600 0.121 0.000 1.046 335 E CA 0.825 57.318 56.400 0.156 0.000 0.871 335 E CB -0.222 29.546 29.700 0.113 0.000 0.806 335 E HN 0.454 nan 8.360 nan 0.000 0.533 336 R N -0.154 120.413 120.500 0.111 0.000 2.193 336 R HA 0.035 4.377 4.340 0.004 0.000 0.213 336 R C 0.895 177.260 176.300 0.109 0.000 1.055 336 R CA -0.041 56.115 56.100 0.093 0.000 0.995 336 R CB 0.038 30.379 30.300 0.069 0.000 0.893 336 R HN -0.012 nan 8.270 nan 0.000 0.459 337 L N 0.842 122.141 121.223 0.125 0.000 2.395 337 L HA 0.201 4.544 4.340 0.004 0.000 0.269 337 L C -0.755 176.189 176.870 0.123 0.000 1.133 337 L CA 0.383 55.298 54.840 0.124 0.000 0.812 337 L CB 1.180 43.335 42.059 0.160 0.000 1.125 337 L HN -0.021 nan 8.230 nan 0.000 0.452 338 Q N 3.440 123.302 119.800 0.104 0.000 2.327 338 Q HA 0.444 4.787 4.340 0.004 0.000 0.265 338 Q C -2.125 173.919 176.000 0.074 0.000 0.993 338 Q CA -0.734 55.129 55.803 0.100 0.000 0.885 338 Q CB 1.832 30.645 28.738 0.125 0.000 1.379 338 Q HN 0.582 nan 8.270 nan 0.000 0.408 339 L N 4.568 125.830 121.223 0.065 0.000 2.333 339 L HA 0.626 4.968 4.340 0.004 0.000 0.280 339 L C -0.919 175.978 176.870 0.044 0.000 1.004 339 L CA -0.200 54.665 54.840 0.042 0.000 0.820 339 L CB 1.809 43.891 42.059 0.037 0.000 1.247 339 L HN 0.599 nan 8.230 nan 0.000 0.416 340 I N 3.185 123.776 120.570 0.034 0.000 2.533 340 I HA 0.333 4.505 4.170 0.004 0.000 0.290 340 I C -0.484 175.629 176.117 -0.006 0.000 1.056 340 I CA -0.741 60.587 61.300 0.046 0.000 1.057 340 I CB 1.991 40.060 38.000 0.115 0.000 1.240 340 I HN 0.458 nan 8.210 nan 0.000 0.423 341 Q N 4.494 124.259 119.800 -0.059 0.000 2.256 341 Q HA 0.711 5.053 4.340 0.004 0.000 0.254 341 Q C -0.613 175.335 176.000 -0.088 0.000 0.916 341 Q CA -0.224 55.465 55.803 -0.191 0.000 0.932 341 Q CB 1.883 30.344 28.738 -0.462 0.000 1.207 341 Q HN 0.938 nan 8.270 nan 0.000 0.426 342 G N 1.321 110.080 108.800 -0.068 0.000 2.404 342 G HA2 0.492 4.454 3.960 0.004 0.000 0.298 342 G HA3 0.492 4.454 3.960 0.004 0.000 0.298 342 G C -1.719 173.218 174.900 0.062 0.000 1.577 342 G CA -0.228 44.890 45.100 0.030 0.000 0.847 342 G HN 0.684 nan 8.290 nan 0.000 0.598 343 A N 0.219 123.088 122.820 0.082 0.000 2.340 343 A HA 0.680 5.003 4.320 0.004 0.000 0.268 343 A C 1.288 178.990 177.584 0.198 0.000 1.100 343 A CA -0.513 51.576 52.037 0.087 0.000 0.803 343 A CB 0.485 19.524 19.000 0.065 0.000 1.043 343 A HN 0.930 nan 8.150 nan 0.000 0.488 344 L N 1.253 122.550 121.223 0.124 0.000 2.492 344 L HA -0.038 4.305 4.340 0.004 0.000 0.223 344 L C 2.213 179.296 176.870 0.356 0.000 1.132 344 L CA 1.398 56.361 54.840 0.205 0.000 0.850 344 L CB -0.393 41.579 42.059 -0.146 0.000 0.966 344 L HN 0.953 nan 8.230 nan 0.000 0.454 345 T N -4.158 110.545 114.554 0.249 0.000 3.129 345 T HA -0.050 4.303 4.350 0.004 0.000 0.251 345 T C 0.142 174.968 174.700 0.210 0.000 1.117 345 T CA -0.055 62.189 62.100 0.240 0.000 1.034 345 T CB -0.265 68.708 68.868 0.175 0.000 0.968 345 T HN 0.116 nan 8.240 nan 0.000 0.526 346 Y N 2.394 122.732 120.300 0.063 0.000 2.360 346 Y HA 0.420 4.972 4.550 0.004 0.000 0.337 346 Y C -0.166 175.611 175.900 -0.205 0.000 1.039 346 Y CA -1.701 56.358 58.100 -0.069 0.000 1.109 346 Y CB 1.393 39.806 38.460 -0.078 0.000 1.201 346 Y HN 0.081 nan 8.280 nan 0.000 0.458 347 Q N 5.022 124.101 119.800 -1.202 0.000 2.409 347 Q HA 0.037 4.380 4.340 0.004 0.000 0.240 347 Q C -0.960 174.139 176.000 -1.502 0.000 1.226 347 Q CA 0.134 54.983 55.803 -1.589 0.000 0.895 347 Q CB 0.051 27.615 28.738 -1.957 0.000 1.491 347 Q HN 0.518 nan 8.270 nan 0.000 0.509 348 D N 2.365 122.132 120.400 -1.056 0.000 2.249 348 D HA 0.040 4.683 4.640 0.004 0.000 0.246 348 D C 0.598 176.680 176.300 -0.363 0.000 1.114 348 D CA -0.375 53.138 54.000 -0.812 0.000 0.854 348 D CB 1.036 41.008 40.800 -1.380 0.000 1.132 348 D HN 0.137 nan 8.370 nan 0.000 0.461 349 K N 3.031 123.391 120.400 -0.066 0.000 2.360 349 K HA -0.082 4.240 4.320 0.004 0.000 0.201 349 K C 1.451 178.091 176.600 0.066 0.000 1.046 349 K CA 0.506 56.863 56.287 0.117 0.000 0.945 349 K CB 0.072 32.679 32.500 0.179 0.000 0.750 349 K HN 0.434 nan 8.250 nan 0.000 0.464 350 R N -0.203 120.298 120.500 0.002 0.000 2.323 350 R HA 0.053 4.395 4.340 0.004 0.000 0.198 350 R C 0.935 177.488 176.300 0.422 0.000 0.988 350 R CA 0.197 56.398 56.100 0.169 0.000 1.041 350 R CB -0.012 30.386 30.300 0.163 0.000 0.926 350 R HN 0.044 nan 8.270 nan 0.000 0.476 351 F N -0.247 119.749 119.950 0.076 0.000 2.797 351 F HA 0.126 4.656 4.527 0.004 0.000 0.302 351 F C 0.971 176.811 175.800 0.067 0.000 1.130 351 F CA -0.347 57.692 58.000 0.065 0.000 1.387 351 F CB -0.519 38.482 39.000 0.002 0.000 1.107 351 F HN -0.048 nan 8.300 nan 0.000 0.577 352 H N -0.579 118.652 119.070 0.268 0.000 2.508 352 H HA 0.438 4.996 4.556 0.004 0.000 0.358 352 H C 1.532 176.869 175.328 0.016 0.000 1.212 352 H CA 0.340 56.428 56.048 0.066 0.000 1.356 352 H CB 0.844 30.554 29.762 -0.088 0.000 1.525 352 H HN 0.209 nan 8.280 nan 0.000 0.578 353 G N 0.812 109.678 108.800 0.111 0.000 2.162 353 G HA2 -0.276 3.687 3.960 0.004 0.000 0.260 353 G HA3 -0.276 3.687 3.960 0.004 0.000 0.260 353 G C -0.304 174.504 174.900 -0.153 0.000 0.976 353 G CA 0.196 45.257 45.100 -0.065 0.000 0.655 353 G HN 0.516 nan 8.290 nan 0.000 0.533 354 Y N 0.494 120.828 120.300 0.055 0.000 2.335 354 Y HA 0.427 4.980 4.550 0.004 0.000 0.323 354 Y C 1.549 177.479 175.900 0.049 0.000 1.224 354 Y CA -0.279 57.850 58.100 0.047 0.000 1.241 354 Y CB 0.814 39.298 38.460 0.039 0.000 1.235 354 Y HN -0.008 nan 8.280 nan 0.000 0.492 355 D N 0.976 121.508 120.400 0.219 0.000 2.149 355 D HA 0.081 4.724 4.640 0.004 0.000 0.201 355 D C 0.138 176.547 176.300 0.182 0.000 0.972 355 D CA 1.144 55.242 54.000 0.162 0.000 0.835 355 D CB 0.208 41.095 40.800 0.144 0.000 0.966 355 D HN 0.486 nan 8.370 nan 0.000 0.476 356 A N -0.486 122.451 122.820 0.195 0.000 2.572 356 A HA 0.720 5.043 4.320 0.004 0.000 0.295 356 A C -1.505 176.110 177.584 0.053 0.000 1.072 356 A CA -0.348 51.773 52.037 0.140 0.000 0.691 356 A CB 1.922 21.012 19.000 0.151 0.000 1.291 356 A HN 0.050 nan 8.150 nan 0.000 0.404 357 A N 0.767 123.586 122.820 -0.002 0.000 2.355 357 A HA 0.862 5.185 4.320 0.004 0.000 0.317 357 A C -0.032 177.516 177.584 -0.060 0.000 1.094 357 A CA 0.055 52.028 52.037 -0.105 0.000 0.764 357 A CB 0.908 19.803 19.000 -0.174 0.000 1.230 357 A HN 1.840 nan 8.150 nan 0.000 0.448 358 T N -0.838 113.667 114.554 -0.082 0.000 2.829 358 T HA 0.640 4.993 4.350 0.004 0.000 0.280 358 T C -0.719 173.959 174.700 -0.037 0.000 0.999 358 T CA -0.640 61.440 62.100 -0.034 0.000 0.983 358 T CB 1.301 70.139 68.868 -0.051 0.000 0.968 358 T HN 0.760 nan 8.240 nan 0.000 0.446 359 V N 4.469 124.394 119.914 0.019 0.000 2.327 359 V HA 0.338 4.461 4.120 0.004 0.000 0.272 359 V C -0.637 175.450 176.094 -0.013 0.000 1.019 359 V CA -0.905 61.409 62.300 0.022 0.000 0.814 359 V CB 0.540 32.458 31.823 0.158 0.000 1.040 359 V HN 0.829 nan 8.190 nan 0.000 0.440 360 I N 3.717 124.251 120.570 -0.060 0.000 2.297 360 I HA 0.449 4.622 4.170 0.004 0.000 0.291 360 I C 0.786 176.835 176.117 -0.112 0.000 1.033 360 I CA -0.287 60.966 61.300 -0.078 0.000 1.253 360 I CB 0.705 38.663 38.000 -0.071 0.000 1.396 360 I HN 0.623 nan 8.210 nan 0.000 0.476 361 E N 3.999 124.103 120.200 -0.161 0.000 2.297 361 E HA -0.156 4.197 4.350 0.004 0.000 0.228 361 E C 0.552 177.025 176.600 -0.212 0.000 1.213 361 E CA 0.306 56.580 56.400 -0.209 0.000 0.712 361 E CB -1.425 28.202 29.700 -0.122 0.000 1.202 361 E HN 0.533 nan 8.360 nan 0.000 0.376 362 V N -0.549 119.206 119.914 -0.266 0.000 2.996 362 V HA -0.011 4.112 4.120 0.004 0.000 0.235 362 V C 2.303 178.171 176.094 -0.377 0.000 1.205 362 V CA 0.849 63.000 62.300 -0.249 0.000 1.225 362 V CB -0.204 31.472 31.823 -0.244 0.000 0.995 362 V HN 0.502 nan 8.190 nan 0.000 0.484 363 I N 0.986 121.289 120.570 -0.444 0.000 2.248 363 I HA -0.243 3.929 4.170 0.004 0.000 0.248 363 I C 2.370 178.144 176.117 -0.572 0.000 1.107 363 I CA 2.314 63.301 61.300 -0.523 0.000 1.373 363 I CB -0.812 36.698 38.000 -0.816 0.000 1.055 363 I HN 0.503 nan 8.210 nan 0.000 0.418 364 E N 1.557 121.287 120.200 -0.784 0.000 2.209 364 E HA -0.258 4.095 4.350 0.004 0.000 0.196 364 E C 1.099 177.499 176.600 -0.333 0.000 0.993 364 E CA 1.498 57.523 56.400 -0.625 0.000 0.819 364 E CB -0.907 28.364 29.700 -0.716 0.000 0.745 364 E HN 0.716 nan 8.360 nan 0.000 0.477 365 H N 0.477 119.465 119.070 -0.136 0.000 2.567 365 H HA 0.378 4.937 4.556 0.004 0.000 0.294 365 H C 0.197 175.489 175.328 -0.059 0.000 1.050 365 H CA 0.010 56.009 56.048 -0.081 0.000 1.168 365 H CB -0.054 29.646 29.762 -0.103 0.000 1.422 365 H HN 0.076 nan 8.280 nan 0.000 0.562 366 L N 1.977 123.217 121.223 0.028 0.000 2.346 366 L HA 0.211 4.553 4.340 0.004 0.000 0.276 366 L C 0.084 177.017 176.870 0.104 0.000 1.006 366 L CA -1.120 53.747 54.840 0.044 0.000 0.817 366 L CB 1.883 43.949 42.059 0.012 0.000 1.272 366 L HN 0.159 nan 8.230 nan 0.000 0.421 367 D N 1.645 122.102 120.400 0.095 0.000 2.451 367 D HA 0.285 4.928 4.640 0.004 0.000 0.259 367 D C 1.052 177.423 176.300 0.118 0.000 1.201 367 D CA -0.718 53.343 54.000 0.102 0.000 1.028 367 D CB 0.645 41.490 40.800 0.077 0.000 1.095 367 D HN 0.262 nan 8.370 nan 0.000 0.539 368 L N -0.935 120.352 121.223 0.106 0.000 2.042 368 L HA -0.080 4.262 4.340 0.004 0.000 0.210 368 L C 1.949 178.889 176.870 0.117 0.000 1.076 368 L CA 2.088 56.997 54.840 0.114 0.000 0.749 368 L CB -2.287 39.824 42.059 0.086 0.000 0.893 368 L HN 0.542 nan 8.230 nan 0.000 0.432 369 S N -1.161 114.596 115.700 0.095 0.000 2.727 369 S HA 0.069 4.542 4.470 0.004 0.000 0.226 369 S C 1.683 176.344 174.600 0.103 0.000 0.963 369 S CA 0.277 58.531 58.200 0.091 0.000 0.950 369 S CB -0.330 62.912 63.200 0.069 0.000 0.779 369 S HN 0.622 nan 8.310 nan 0.000 0.532 370 R N -1.508 119.066 120.500 0.123 0.000 2.646 370 R HA 0.328 4.671 4.340 0.004 0.000 0.226 370 R C 1.554 177.977 176.300 0.203 0.000 0.928 370 R CA 0.176 56.357 56.100 0.136 0.000 1.010 370 R CB -0.418 29.936 30.300 0.090 0.000 1.516 370 R HN 0.339 nan 8.270 nan 0.000 0.621 371 L N 0.834 122.190 121.223 0.223 0.000 2.005 371 L HA 0.089 4.431 4.340 0.004 0.000 0.207 371 L C 1.994 179.083 176.870 0.366 0.000 1.072 371 L CA 2.360 57.394 54.840 0.324 0.000 0.744 371 L CB -0.943 41.306 42.059 0.317 0.000 0.895 371 L HN 0.194 nan 8.230 nan 0.000 0.433 372 G N -1.032 107.941 108.800 0.288 0.000 2.440 372 G HA2 -0.292 3.671 3.960 0.004 0.000 0.218 372 G HA3 -0.292 3.671 3.960 0.004 0.000 0.218 372 G C 1.582 176.624 174.900 0.237 0.000 1.154 372 G CA 0.951 46.209 45.100 0.264 0.000 0.767 372 G HN 0.654 nan 8.290 nan 0.000 0.552 373 A N 0.294 123.243 122.820 0.215 0.000 1.898 373 A HA 0.106 4.429 4.320 0.004 0.000 0.216 373 A C 2.163 179.872 177.584 0.208 0.000 1.181 373 A CA 1.565 53.712 52.037 0.183 0.000 0.620 373 A CB -0.529 18.568 19.000 0.161 0.000 0.819 373 A HN 0.415 nan 8.150 nan 0.000 0.442 374 F N 1.223 121.235 119.950 0.103 0.000 2.171 374 F HA -0.124 4.406 4.527 0.004 0.000 0.300 374 F C 2.005 177.835 175.800 0.050 0.000 1.090 374 F CA 1.940 59.981 58.000 0.070 0.000 1.293 374 F CB -0.474 38.567 39.000 0.069 0.000 1.013 374 F HN 0.387 nan 8.300 nan 0.000 0.486 375 E N -0.101 120.079 120.200 -0.033 0.000 2.085 375 E HA -0.227 4.126 4.350 0.004 0.000 0.194 375 E C 2.388 178.828 176.600 -0.266 0.000 0.994 375 E CA 1.421 57.754 56.400 -0.112 0.000 0.801 375 E CB -0.154 29.680 29.700 0.223 0.000 0.743 375 E HN 0.424 nan 8.360 nan 0.000 0.453 376 R N 0.222 120.700 120.500 -0.037 0.000 2.066 376 R HA -0.087 4.256 4.340 0.004 0.000 0.232 376 R C 2.493 178.773 176.300 -0.033 0.000 1.131 376 R CA 1.083 57.202 56.100 0.031 0.000 0.955 376 R CB -0.418 29.982 30.300 0.166 0.000 0.851 376 R HN 0.055 nan 8.270 nan 0.000 0.432 377 V N 1.689 121.579 119.914 -0.040 0.000 2.324 377 V HA -0.278 3.845 4.120 0.004 0.000 0.250 377 V C 2.207 178.275 176.094 -0.044 0.000 1.060 377 V CA 1.890 64.203 62.300 0.021 0.000 1.042 377 V CB -0.482 31.388 31.823 0.078 0.000 0.650 377 V HN 0.272 nan 8.190 nan 0.000 0.450 378 L N -0.972 119.989 121.223 -0.436 0.000 2.084 378 L HA 0.083 4.426 4.340 0.004 0.000 0.202 378 L C 1.937 178.363 176.870 -0.740 0.000 1.074 378 L CA 1.926 56.334 54.840 -0.720 0.000 0.757 378 L CB -0.499 40.742 42.059 -1.364 0.000 0.918 378 L HN 0.244 nan 8.230 nan 0.000 0.444 379 F N -0.677 118.882 119.950 -0.651 0.000 2.789 379 F HA 0.176 4.706 4.527 0.005 0.000 0.300 379 F C 2.264 177.909 175.800 -0.259 0.000 1.132 379 F CA 0.602 58.178 58.000 -0.707 0.000 1.404 379 F CB -0.015 38.087 39.000 -1.496 0.000 1.114 379 F HN 0.275 nan 8.300 nan 0.000 0.584 380 E N -1.017 119.191 120.200 0.013 0.000 2.629 380 E HA -0.002 4.351 4.350 0.004 0.000 0.197 380 E C 1.802 178.553 176.600 0.251 0.000 0.955 380 E CA 0.074 56.627 56.400 0.254 0.000 1.191 380 E CB -0.287 29.621 29.700 0.347 0.000 1.175 380 E HN 0.099 nan 8.360 nan 0.000 0.501 381 F N 2.000 121.993 119.950 0.072 0.000 2.000 381 F HA -0.046 4.483 4.527 0.004 0.000 0.295 381 F C 2.055 177.959 175.800 0.173 0.000 1.159 381 F CA 2.244 60.305 58.000 0.102 0.000 1.171 381 F CB -0.741 38.265 39.000 0.011 0.000 0.971 381 F HN 0.133 nan 8.300 nan 0.000 0.479 382 A N -0.503 122.337 122.820 0.033 0.000 1.858 382 A HA -0.219 4.104 4.320 0.004 0.000 0.216 382 A C 1.325 178.961 177.584 0.088 0.000 1.190 382 A CA 1.297 53.321 52.037 -0.022 0.000 0.617 382 A CB -1.001 18.024 19.000 0.042 0.000 0.827 382 A HN 0.619 nan 8.150 nan 0.000 0.443 383 Q N -0.992 118.873 119.800 0.108 0.000 2.452 383 Q HA -0.126 4.216 4.340 0.004 0.000 0.318 383 Q C -2.142 174.016 176.000 0.263 0.000 1.386 383 Q CA 0.237 56.197 55.803 0.263 0.000 0.872 383 Q CB -1.129 27.764 28.738 0.257 0.000 1.151 383 Q HN 0.586 nan 8.270 nan 0.000 0.417 384 P HA -0.030 nan 4.420 nan 0.000 0.274 384 P C 0.110 177.592 177.300 0.303 0.000 1.246 384 P CA -0.115 63.108 63.100 0.205 0.000 0.795 384 P CB 0.754 32.546 31.700 0.153 0.000 1.006 385 K N 0.074 120.596 120.400 0.203 0.000 2.057 385 K HA -0.039 4.284 4.320 0.004 0.000 0.207 385 K C 0.489 177.290 176.600 0.335 0.000 1.049 385 K CA 1.134 57.550 56.287 0.215 0.000 0.931 385 K CB 0.030 32.604 32.500 0.123 0.000 0.714 385 K HN 0.352 nan 8.250 nan 0.000 0.440 386 I N 1.473 122.216 120.570 0.287 0.000 2.569 386 I HA 0.256 4.429 4.170 0.004 0.000 0.296 386 I C -0.861 175.401 176.117 0.241 0.000 1.028 386 I CA -0.955 60.516 61.300 0.285 0.000 1.082 386 I CB 1.915 40.040 38.000 0.209 0.000 1.264 386 I HN -0.253 nan 8.210 nan 0.000 0.429 387 V N 6.817 126.894 119.914 0.271 0.000 2.524 387 V HA 0.486 4.609 4.120 0.004 0.000 0.297 387 V C -0.292 175.983 176.094 0.301 0.000 1.035 387 V CA -0.465 61.945 62.300 0.184 0.000 0.867 387 V CB 2.255 34.099 31.823 0.036 0.000 1.004 387 V HN 0.455 nan 8.190 nan 0.000 0.426 388 I N 5.043 125.735 120.570 0.204 0.000 2.362 388 I HA 0.574 4.746 4.170 0.004 0.000 0.289 388 I C -0.551 175.702 176.117 0.227 0.000 0.994 388 I CA -0.604 60.822 61.300 0.211 0.000 1.158 388 I CB 1.944 40.020 38.000 0.127 0.000 1.315 388 I HN 0.312 nan 8.210 nan 0.000 0.451 389 V N 4.706 124.821 119.914 0.336 0.000 2.487 389 V HA 0.612 4.735 4.120 0.004 0.000 0.298 389 V C -0.007 176.254 176.094 0.278 0.000 1.028 389 V CA -0.509 62.004 62.300 0.355 0.000 0.860 389 V CB 1.959 34.174 31.823 0.653 0.000 0.991 389 V HN 0.826 nan 8.190 nan 0.000 0.427 390 T N 0.479 115.070 114.554 0.063 0.000 2.893 390 T HA 0.802 5.155 4.350 0.004 0.000 0.291 390 T C -0.565 173.960 174.700 -0.291 0.000 1.028 390 T CA -0.653 61.387 62.100 -0.099 0.000 0.995 390 T CB 2.098 70.911 68.868 -0.092 0.000 1.051 390 T HN 0.687 nan 8.240 nan 0.000 0.470 391 T N 2.182 116.430 114.554 -0.511 0.000 2.868 391 T HA 0.656 5.009 4.350 0.004 0.000 0.306 391 T C -3.076 171.345 174.700 -0.466 0.000 1.224 391 T CA -1.540 60.214 62.100 -0.577 0.000 1.012 391 T CB 1.775 70.135 68.868 -0.847 0.000 1.221 391 T HN 0.497 nan 8.240 nan 0.000 0.499 392 P HA 0.259 nan 4.420 nan 0.000 0.276 392 P C -0.936 176.264 177.300 -0.166 0.000 1.230 392 P CA -0.448 62.519 63.100 -0.222 0.000 0.776 392 P CB 0.322 31.929 31.700 -0.154 0.000 0.888 393 N N 3.595 122.229 118.700 -0.111 0.000 2.448 393 N HA 0.048 4.791 4.740 0.004 0.000 0.250 393 N C 0.832 176.382 175.510 0.067 0.000 1.136 393 N CA 0.062 53.102 53.050 -0.016 0.000 0.953 393 N CB -0.483 38.003 38.487 -0.002 0.000 1.251 393 N HN 0.417 nan 8.380 nan 0.000 0.502 394 I N 2.280 122.896 120.570 0.076 0.000 3.010 394 I HA -0.154 4.018 4.170 0.004 0.000 0.271 394 I C 0.979 177.156 176.117 0.099 0.000 1.293 394 I CA 1.018 62.372 61.300 0.090 0.000 1.452 394 I CB 0.255 38.310 38.000 0.093 0.000 1.082 394 I HN 0.548 nan 8.210 nan 0.000 0.484 395 E N -0.797 119.472 120.200 0.115 0.000 2.478 395 E HA -0.160 4.193 4.350 0.004 0.000 0.194 395 E C 1.168 177.852 176.600 0.141 0.000 1.045 395 E CA 0.421 56.880 56.400 0.098 0.000 0.868 395 E CB 0.255 30.009 29.700 0.090 0.000 0.885 395 E HN 0.610 nan 8.360 nan 0.000 0.505 396 Y N 0.415 120.755 120.300 0.067 0.000 2.500 396 Y HA 0.065 4.618 4.550 0.005 0.000 0.284 396 Y C 1.509 177.501 175.900 0.154 0.000 1.118 396 Y CA 0.534 58.724 58.100 0.151 0.000 1.241 396 Y CB 0.449 38.992 38.460 0.139 0.000 1.171 396 Y HN -0.049 nan 8.280 nan 0.000 0.540 397 N N -0.469 118.410 118.700 0.298 0.000 2.381 397 N HA -0.122 4.621 4.740 0.004 0.000 0.182 397 N C 1.538 177.101 175.510 0.088 0.000 1.025 397 N CA 1.260 54.429 53.050 0.198 0.000 0.888 397 N CB -0.067 38.499 38.487 0.131 0.000 0.965 397 N HN 0.213 nan 8.380 nan 0.000 0.438 398 V N 0.478 120.411 119.914 0.031 0.000 2.500 398 V HA -0.045 4.077 4.120 0.004 0.000 0.243 398 V C 2.493 178.495 176.094 -0.154 0.000 1.039 398 V CA 1.963 64.239 62.300 -0.040 0.000 1.053 398 V CB -0.629 31.172 31.823 -0.036 0.000 0.695 398 V HN 0.405 nan 8.190 nan 0.000 0.463 399 K N -0.547 119.677 120.400 -0.294 0.000 2.366 399 K HA 0.045 4.368 4.320 0.004 0.000 0.198 399 K C 0.794 176.793 176.600 -1.002 0.000 1.044 399 K CA 0.997 56.874 56.287 -0.683 0.000 0.973 399 K CB -0.333 31.615 32.500 -0.920 0.000 0.767 399 K HN 0.550 nan 8.250 nan 0.000 0.475 400 F N 0.029 119.898 119.950 -0.134 0.000 2.566 400 F HA 0.547 5.077 4.527 0.005 0.000 0.347 400 F C 0.830 176.618 175.800 -0.019 0.000 1.515 400 F CA -1.669 56.268 58.000 -0.106 0.000 1.103 400 F CB -0.011 38.867 39.000 -0.203 0.000 1.385 400 F HN 0.183 nan 8.300 nan 0.000 0.560 414 R N -0.675 119.853 120.500 0.048 0.000 2.541 414 R HA 0.582 4.925 4.340 0.004 0.000 0.332 414 R C 1.454 177.794 176.300 0.066 0.000 0.951 414 R CA 1.138 57.269 56.100 0.051 0.000 1.136 414 R CB -1.502 28.822 30.300 0.039 0.000 1.449 414 R HN 1.365 nan 8.270 nan 0.000 0.531 415 F N 1.548 121.544 119.950 0.077 0.000 2.664 415 F HA 0.421 4.951 4.527 0.004 0.000 0.301 415 F C 0.564 176.460 175.800 0.159 0.000 1.126 415 F CA -0.525 57.539 58.000 0.107 0.000 1.373 415 F CB -0.559 38.503 39.000 0.103 0.000 1.042 415 F HN 0.477 nan 8.300 nan 0.000 0.535 416 E N -0.846 119.432 120.200 0.131 0.000 2.405 416 E HA 0.309 4.661 4.350 0.004 0.000 0.253 416 E C -0.928 175.896 176.600 0.373 0.000 1.257 416 E CA -0.359 56.126 56.400 0.141 0.000 0.960 416 E CB 0.667 30.392 29.700 0.043 0.000 1.077 416 E HN 0.531 nan 8.360 nan 0.000 0.512 417 W N 0.713 121.979 121.300 -0.056 0.000 2.578 417 W HA 0.250 4.913 4.660 0.005 0.000 0.346 417 W C 0.225 176.747 176.519 0.005 0.000 1.075 417 W CA -0.999 56.339 57.345 -0.012 0.000 1.233 417 W CB 0.784 30.251 29.460 0.012 0.000 1.358 417 W HN 0.402 nan 8.180 nan 0.000 0.574 418 T N -1.381 113.316 114.554 0.238 0.000 2.874 418 T HA 0.370 4.723 4.350 0.004 0.000 0.281 418 T C 1.097 175.912 174.700 0.191 0.000 0.994 418 T CA -0.543 61.648 62.100 0.152 0.000 1.015 418 T CB 1.247 70.166 68.868 0.085 0.000 1.028 418 T HN 0.437 nan 8.240 nan 0.000 0.523 419 R N 0.204 120.784 120.500 0.133 0.000 2.120 419 R HA -0.067 4.276 4.340 0.004 0.000 0.234 419 R C 2.799 179.168 176.300 0.115 0.000 1.123 419 R CA 1.319 57.497 56.100 0.130 0.000 0.975 419 R CB -0.564 29.774 30.300 0.063 0.000 0.866 419 R HN 0.723 nan 8.270 nan 0.000 0.446 420 S N 0.625 116.373 115.700 0.081 0.000 2.345 420 S HA -0.167 4.306 4.470 0.004 0.000 0.220 420 S C 1.891 176.539 174.600 0.081 0.000 1.031 420 S CA 1.112 59.340 58.200 0.046 0.000 0.996 420 S CB 0.048 63.263 63.200 0.025 0.000 0.882 420 S HN 0.301 nan 8.310 nan 0.000 0.445 421 Q N -0.600 119.258 119.800 0.097 0.000 2.061 421 Q HA -0.135 4.208 4.340 0.004 0.000 0.204 421 Q C 1.929 178.087 176.000 0.263 0.000 0.984 421 Q CA 1.938 57.775 55.803 0.057 0.000 0.846 421 Q CB -0.371 28.308 28.738 -0.099 0.000 0.902 421 Q HN 0.652 nan 8.270 nan 0.000 0.421 422 F N 1.551 121.697 119.950 0.327 0.000 2.102 422 F HA -0.220 4.310 4.527 0.005 0.000 0.298 422 F C 2.129 178.212 175.800 0.471 0.000 1.105 422 F CA 1.716 60.059 58.000 0.570 0.000 1.239 422 F CB -0.167 39.072 39.000 0.399 0.000 0.991 422 F HN 0.032 nan 8.300 nan 0.000 0.474 423 Q N -0.274 119.582 119.800 0.093 0.000 2.167 423 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 423 Q C 1.833 177.859 176.000 0.043 0.000 0.970 423 Q CA 1.252 56.950 55.803 -0.175 0.000 0.855 423 Q CB -0.202 28.256 28.738 -0.466 0.000 0.911 423 Q HN 0.428 nan 8.270 nan 0.000 0.438 424 N N -0.206 118.546 118.700 0.086 0.000 2.216 424 N HA -0.150 4.592 4.740 0.004 0.000 0.183 424 N C 1.135 176.713 175.510 0.113 0.000 1.017 424 N CA 0.811 53.907 53.050 0.077 0.000 0.861 424 N CB -0.377 38.143 38.487 0.055 0.000 0.986 424 N HN 0.358 nan 8.380 nan 0.000 0.428 425 W N 2.231 123.557 121.300 0.043 0.000 2.335 425 W HA -0.088 4.575 4.660 0.004 0.000 0.311 425 W C 2.277 178.867 176.519 0.119 0.000 1.213 425 W CA 2.342 59.751 57.345 0.107 0.000 1.274 425 W CB -0.490 29.144 29.460 0.290 0.000 1.148 425 W HN 0.058 nan 8.180 nan 0.000 0.498 426 A N 0.528 123.331 122.820 -0.029 0.000 1.930 426 A HA -0.196 4.127 4.320 0.004 0.000 0.217 426 A C 1.893 179.418 177.584 -0.099 0.000 1.175 426 A CA 1.801 53.733 52.037 -0.174 0.000 0.627 426 A CB -0.931 18.077 19.000 0.013 0.000 0.815 426 A HN 0.441 nan 8.150 nan 0.000 0.443 427 N N 0.033 118.733 118.700 0.001 0.000 2.188 427 N HA -0.089 4.654 4.740 0.004 0.000 0.184 427 N C 1.497 176.957 175.510 -0.083 0.000 1.018 427 N CA 0.935 53.983 53.050 -0.004 0.000 0.858 427 N CB -0.226 38.290 38.487 0.048 0.000 0.989 427 N HN 0.308 nan 8.380 nan 0.000 0.426 428 K N 0.943 121.270 120.400 -0.123 0.000 2.209 428 K HA -0.011 4.312 4.320 0.004 0.000 0.204 428 K C 1.825 178.291 176.600 -0.224 0.000 1.048 428 K CA 0.344 56.543 56.287 -0.147 0.000 0.940 428 K CB -0.109 32.320 32.500 -0.119 0.000 0.729 428 K HN 0.187 nan 8.250 nan 0.000 0.451 429 I N 1.146 121.500 120.570 -0.360 0.000 2.252 429 I HA -0.202 3.971 4.170 0.004 0.000 0.245 429 I C 2.361 178.337 176.117 -0.234 0.000 1.102 429 I CA 1.663 62.705 61.300 -0.430 0.000 1.385 429 I CB -1.558 35.810 38.000 -1.053 0.000 1.064 429 I HN 0.216 nan 8.210 nan 0.000 0.414 430 T N -2.426 112.041 114.554 -0.145 0.000 3.113 430 T HA -0.065 4.288 4.350 0.004 0.000 0.263 430 T C 1.474 176.127 174.700 -0.078 0.000 1.143 430 T CA 0.879 62.948 62.100 -0.051 0.000 1.090 430 T CB -0.210 68.654 68.868 -0.007 0.000 0.922 430 T HN 0.380 nan 8.240 nan 0.000 0.521 431 E N 0.326 120.452 120.200 -0.123 0.000 2.216 431 E HA 0.173 4.525 4.350 0.004 0.000 0.192 431 E C 2.511 178.988 176.600 -0.205 0.000 0.973 431 E CA 0.178 56.499 56.400 -0.132 0.000 0.851 431 E CB 0.218 29.849 29.700 -0.115 0.000 0.804 431 E HN 0.431 nan 8.360 nan 0.000 0.477 432 R N -0.588 119.712 120.500 -0.334 0.000 2.175 432 R HA 0.150 4.493 4.340 0.004 0.000 0.202 432 R C -0.058 175.747 176.300 -0.825 0.000 1.018 432 R CA 0.331 56.050 56.100 -0.635 0.000 1.029 432 R CB 0.465 30.208 30.300 -0.928 0.000 0.959 432 R HN -0.024 nan 8.270 nan 0.000 0.480 433 F N -0.610 119.271 119.950 -0.114 0.000 2.556 433 F HA 0.435 4.965 4.527 0.005 0.000 0.327 433 F C 0.523 176.304 175.800 -0.031 0.000 1.059 433 F CA -1.435 56.546 58.000 -0.033 0.000 0.953 433 F CB 1.028 40.006 39.000 -0.037 0.000 1.227 433 F HN -0.186 nan 8.300 nan 0.000 0.478 434 A N 1.928 124.811 122.820 0.105 0.000 3.004 434 A HA 0.335 4.658 4.320 0.004 0.000 0.252 434 A C -1.264 175.938 177.584 -0.637 0.000 1.802 434 A CA 0.374 52.249 52.037 -0.270 0.000 1.424 434 A CB -1.784 16.995 19.000 -0.368 0.000 1.005 434 A HN 0.583 nan 8.150 nan 0.000 0.631 435 Y N -1.078 119.104 120.300 -0.197 0.000 2.581 435 Y HA 0.443 4.996 4.550 0.004 0.000 0.345 435 Y C 0.112 175.985 175.900 -0.044 0.000 1.036 435 Y CA -1.103 56.926 58.100 -0.119 0.000 1.042 435 Y CB 2.026 40.452 38.460 -0.057 0.000 1.289 435 Y HN 0.466 nan 8.280 nan 0.000 0.471 436 N N -0.176 118.623 118.700 0.165 0.000 2.272 436 N HA 0.712 5.455 4.740 0.004 0.000 0.305 436 N C -1.964 173.562 175.510 0.026 0.000 1.103 436 N CA -0.804 52.279 53.050 0.055 0.000 0.791 436 N CB 2.828 41.315 38.487 0.001 0.000 1.356 436 N HN 0.297 nan 8.380 nan 0.000 0.486 437 V N 1.234 121.042 119.914 -0.177 0.000 2.769 437 V HA 0.480 4.602 4.120 0.004 0.000 0.312 437 V C -1.381 174.368 176.094 -0.576 0.000 1.061 437 V CA -0.303 61.678 62.300 -0.532 0.000 0.931 437 V CB 1.896 33.162 31.823 -0.928 0.000 1.010 437 V HN 0.571 nan 8.190 nan 0.000 0.433 438 Q N 3.674 123.087 119.800 -0.645 0.000 2.323 438 Q HA 0.500 4.842 4.340 0.004 0.000 0.271 438 Q C -1.607 174.056 176.000 -0.562 0.000 1.048 438 Q CA -0.220 55.304 55.803 -0.465 0.000 0.792 438 Q CB 2.199 30.819 28.738 -0.197 0.000 1.280 438 Q HN 0.673 nan 8.270 nan 0.000 0.441 439 F N 1.314 121.242 119.950 -0.037 0.000 2.399 439 F HA 0.425 4.954 4.527 0.004 0.000 0.334 439 F C 0.396 176.217 175.800 0.034 0.000 1.097 439 F CA -0.431 57.582 58.000 0.021 0.000 1.076 439 F CB 1.283 40.316 39.000 0.055 0.000 1.162 439 F HN 0.273 nan 8.300 nan 0.000 0.495 440 Q N 3.755 123.696 119.800 0.235 0.000 3.258 440 Q HA 0.228 4.571 4.340 0.004 0.000 0.214 440 Q C -2.651 173.416 176.000 0.112 0.000 0.873 440 Q CA -1.889 53.994 55.803 0.133 0.000 0.752 440 Q CB 1.817 30.601 28.738 0.076 0.000 1.396 440 Q HN 0.295 nan 8.270 nan 0.000 0.463 441 P HA -0.004 nan 4.420 nan 0.000 0.267 441 P C 0.145 177.451 177.300 0.008 0.000 1.200 441 P CA 0.086 63.212 63.100 0.043 0.000 0.772 441 P CB 0.946 32.667 31.700 0.035 0.000 0.855 442 I N -0.151 120.401 120.570 -0.030 0.000 3.790 442 I HA 0.287 4.459 4.170 0.004 0.000 0.305 442 I C 1.432 177.508 176.117 -0.069 0.000 1.253 442 I CA 0.475 61.750 61.300 -0.041 0.000 1.355 442 I CB -0.919 37.054 38.000 -0.046 0.000 1.137 442 I HN 0.304 nan 8.210 nan 0.000 0.435 443 G N 1.057 109.789 108.800 -0.114 0.000 2.751 443 G HA2 0.265 4.228 3.960 0.004 0.000 0.142 443 G HA3 0.265 4.228 3.960 0.004 0.000 0.142 443 G C -0.567 174.275 174.900 -0.097 0.000 1.783 443 G CA -0.077 44.928 45.100 -0.159 0.000 1.018 443 G HN 0.445 nan 8.290 nan 0.000 0.474 444 E N -0.614 119.531 120.200 -0.091 0.000 2.274 444 E HA 0.500 4.853 4.350 0.004 0.000 0.269 444 E C -0.360 176.291 176.600 0.085 0.000 0.891 444 E CA -0.770 55.631 56.400 0.001 0.000 0.784 444 E CB 2.004 31.707 29.700 0.006 0.000 1.225 444 E HN 0.634 nan 8.360 nan 0.000 0.412 445 A N 2.438 125.302 122.820 0.074 0.000 2.603 445 A HA -0.137 4.186 4.320 0.004 0.000 0.235 445 A C 0.996 178.665 177.584 0.141 0.000 1.035 445 A CA 0.434 52.534 52.037 0.106 0.000 0.755 445 A CB 0.147 19.188 19.000 0.068 0.000 0.954 445 A HN 0.801 nan 8.150 nan 0.000 0.511 446 D N 1.504 122.013 120.400 0.182 0.000 2.097 446 D HA -0.070 4.573 4.640 0.004 0.000 0.195 446 D C -0.799 175.564 176.300 0.106 0.000 0.989 446 D CA 1.722 55.824 54.000 0.170 0.000 0.827 446 D CB -0.509 40.404 40.800 0.188 0.000 0.966 446 D HN 0.519 nan 8.370 nan 0.000 0.456 447 P HA 0.221 nan 4.420 nan 0.000 0.205 447 P C -0.237 177.105 177.300 0.071 0.000 1.858 447 P CA 0.082 63.230 63.100 0.081 0.000 0.998 447 P CB 0.694 32.429 31.700 0.058 0.000 1.875 448 E N 0.581 120.831 120.200 0.082 0.000 2.399 448 E HA -0.001 4.351 4.350 0.004 0.000 0.206 448 E C 0.984 177.624 176.600 0.065 0.000 0.812 448 E CA 0.261 56.696 56.400 0.058 0.000 1.138 448 E CB 0.710 30.433 29.700 0.038 0.000 1.140 448 E HN 0.080 nan 8.360 nan 0.000 0.536 449 V N -1.421 118.554 119.914 0.101 0.000 3.214 449 V HA 0.550 4.672 4.120 0.004 0.000 0.330 449 V C 0.704 176.908 176.094 0.183 0.000 1.403 449 V CA 0.136 62.509 62.300 0.120 0.000 1.143 449 V CB -0.321 31.569 31.823 0.110 0.000 1.098 449 V HN 0.335 nan 8.190 nan 0.000 0.463 450 G N 1.179 110.080 108.800 0.168 0.000 2.697 450 G HA2 -0.197 3.766 3.960 0.004 0.000 0.240 450 G HA3 -0.197 3.766 3.960 0.004 0.000 0.240 450 G C -0.115 174.921 174.900 0.226 0.000 1.346 450 G CA -0.107 45.086 45.100 0.156 0.000 0.887 450 G HN 0.857 nan 8.290 nan 0.000 0.569 451 S N 2.102 117.855 115.700 0.087 0.000 2.632 451 S HA 0.542 5.015 4.470 0.004 0.000 0.267 451 S C -0.543 173.885 174.600 -0.288 0.000 1.276 451 S CA -0.256 57.900 58.200 -0.073 0.000 0.998 451 S CB 1.784 64.931 63.200 -0.088 0.000 0.953 451 S HN 0.731 nan 8.310 nan 0.000 0.547 452 P HA -0.005 nan 4.420 nan 0.000 0.223 452 P C -0.062 177.033 177.300 -0.343 0.000 1.151 452 P CA 0.927 63.533 63.100 -0.823 0.000 0.787 452 P CB -0.015 31.007 31.700 -1.131 0.000 0.788 453 T N 1.400 115.791 114.554 -0.271 0.000 2.840 453 T HA 0.299 4.652 4.350 0.004 0.000 0.287 453 T C -0.309 174.289 174.700 -0.169 0.000 0.991 453 T CA -0.498 61.477 62.100 -0.207 0.000 0.964 453 T CB 1.560 70.323 68.868 -0.176 0.000 0.954 453 T HN 0.024 nan 8.240 nan 0.000 0.438 454 Q N 2.870 122.528 119.800 -0.237 0.000 2.235 454 Q HA 0.693 5.036 4.340 0.004 0.000 0.250 454 Q C -0.620 175.276 176.000 -0.173 0.000 0.909 454 Q CA -0.539 55.142 55.803 -0.203 0.000 0.910 454 Q CB 2.186 30.674 28.738 -0.417 0.000 1.223 454 Q HN 0.574 nan 8.270 nan 0.000 0.432 455 M N 1.315 120.987 119.600 0.119 0.000 2.457 455 M HA 0.706 5.188 4.480 0.004 0.000 0.300 455 M C -1.935 174.623 176.300 0.429 0.000 1.141 455 M CA -0.563 54.862 55.300 0.209 0.000 0.901 455 M CB 2.089 34.752 32.600 0.105 0.000 1.687 455 M HN 0.745 nan 8.290 nan 0.000 0.449 456 A N 3.830 126.895 122.820 0.409 0.000 2.343 456 A HA 0.717 5.040 4.320 0.004 0.000 0.308 456 A C -1.560 175.990 177.584 -0.058 0.000 1.092 456 A CA -0.617 51.478 52.037 0.096 0.000 0.751 456 A CB 1.443 20.468 19.000 0.043 0.000 1.203 456 A HN 0.605 nan 8.150 nan 0.000 0.452 457 V N 3.420 123.201 119.914 -0.222 0.000 2.313 457 V HA 0.359 4.481 4.120 0.004 0.000 0.278 457 V C -0.966 175.028 176.094 -0.166 0.000 1.017 457 V CA -0.144 62.112 62.300 -0.074 0.000 0.823 457 V CB 0.158 31.969 31.823 -0.019 0.000 1.010 457 V HN 0.702 nan 8.190 nan 0.000 0.443 458 F N 5.136 125.125 119.950 0.065 0.000 2.404 458 F HA 0.588 5.118 4.527 0.004 0.000 0.345 458 F C 0.354 176.306 175.800 0.252 0.000 1.110 458 F CA -0.396 57.667 58.000 0.105 0.000 1.130 458 F CB 1.146 40.189 39.000 0.072 0.000 1.129 458 F HN 0.246 nan 8.300 nan 0.000 0.500 459 I N 3.372 124.196 120.570 0.423 0.000 2.436 459 I HA 0.181 4.353 4.170 0.004 0.000 0.289 459 I C -0.114 176.152 176.117 0.248 0.000 1.010 459 I CA -0.861 60.633 61.300 0.323 0.000 1.098 459 I CB 1.374 39.467 38.000 0.156 0.000 1.266 459 I HN 0.535 nan 8.210 nan 0.000 0.434 460 H N 7.016 126.102 119.070 0.026 0.000 2.848 460 H HA 0.220 4.778 4.556 0.004 0.000 0.341 460 H C -0.097 175.111 175.328 -0.200 0.000 1.060 460 H CA 0.318 56.112 56.048 -0.422 0.000 1.444 460 H CB 0.811 30.332 29.762 -0.402 0.000 1.446 460 H HN 0.495 nan 8.280 nan 0.000 0.583 461 R N 1.946 122.301 120.500 -0.240 0.000 2.694 461 R HA 0.178 4.521 4.340 0.004 0.000 0.268 461 R C 0.703 177.095 176.300 0.154 0.000 1.061 461 R CA 0.129 56.210 56.100 -0.031 0.000 1.133 461 R CB 0.432 30.664 30.300 -0.113 0.000 1.020 461 R HN 0.674 nan 8.270 nan 0.000 0.475 462 G N 0.992 109.805 108.800 0.021 0.000 2.572 462 G HA2 0.109 4.072 3.960 0.004 0.000 0.261 462 G HA3 0.109 4.072 3.960 0.004 0.000 0.261 462 G C -0.183 174.683 174.900 -0.057 0.000 1.197 462 G CA -0.598 44.447 45.100 -0.090 0.000 0.870 462 G HN 0.700 nan 8.290 nan 0.000 0.548 463 H N 0.000 119.080 119.070 0.017 0.000 2.539 463 H HA 0.000 4.559 4.556 0.004 0.000 0.296 463 H CA 0.000 56.056 56.048 0.014 0.000 1.023 463 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 463 H HN 0.000 nan 8.280 nan 0.000 0.496