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 2wfe_1_D DATA FIRST_RESID 279 DATA SEQUENCE GYVGIKIRLT DVAPQAQELF KKESLDVKEN KVYLVAATLR PETMYGQTCC DATA SEQUENCE FVSPKIDYGV FDAGNGDYFI TTERAFKNMX XXXXXXXXXY YKPLFTINGK DATA SEQUENCE TLIGSRIDAP YAVNKNLRVL PMETVLATKG TGVVTCVPSD SPDDFVTTRD DATA SEQUENCE LANKPEYYGI EKDWVQTDIV PIVHTEKYGD KCAEFLVNDL KIQSPKDSVQ DATA SEQUENCE LANAKELAYK EGFYNGTMLI GKYKGDKVED AKPKVKQDLI DEGLAFVYNE DATA SEQUENCE P 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 279 G C 0.000 174.673 174.900 -0.379 0.000 0.946 279 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 280 Y N -0.282 119.898 120.300 -0.200 0.000 2.602 280 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 280 Y C 0.155 176.005 175.900 -0.082 0.000 1.029 280 Y CA -1.231 56.789 58.100 -0.132 0.000 1.080 280 Y CB 2.658 41.035 38.460 -0.138 0.000 1.284 280 Y HN 0.164 nan 8.280 nan 0.000 0.485 281 V N 1.623 121.588 119.914 0.085 0.000 2.370 281 V HA 0.522 4.643 4.120 0.000 0.000 0.283 281 V C 0.219 176.215 176.094 -0.163 0.000 1.023 281 V CA -0.848 61.415 62.300 -0.062 0.000 0.857 281 V CB 1.122 32.895 31.823 -0.083 0.000 0.985 281 V HN 0.925 nan 8.190 nan 0.000 0.443 282 G N 5.844 114.337 108.800 -0.512 0.000 2.356 282 G HA2 0.514 4.474 3.960 0.000 0.000 0.300 282 G HA3 0.514 4.474 3.960 0.000 0.000 0.300 282 G C -0.286 174.176 174.900 -0.730 0.000 1.107 282 G CA -0.395 44.201 45.100 -0.839 0.000 0.960 282 G HN 0.509 nan 8.290 nan 0.000 0.418 283 I N 2.098 122.439 120.570 -0.382 0.000 2.352 283 I HA 0.156 4.326 4.170 0.000 0.000 0.290 283 I C 0.398 176.395 176.117 -0.200 0.000 1.036 283 I CA -0.434 60.714 61.300 -0.253 0.000 1.336 283 I CB 1.451 39.355 38.000 -0.161 0.000 1.407 283 I HN 0.371 nan 8.210 nan 0.000 0.497 284 K N 7.089 127.393 120.400 -0.159 0.000 2.250 284 K HA 0.414 4.734 4.320 0.000 0.000 0.285 284 K C -0.362 176.305 176.600 0.113 0.000 1.097 284 K CA -0.076 56.149 56.287 -0.104 0.000 0.913 284 K CB 0.413 32.718 32.500 -0.326 0.000 1.179 284 K HN 0.452 nan 8.250 nan 0.000 0.462 285 I N 3.600 124.259 120.570 0.148 0.000 2.291 285 I HA 0.153 4.323 4.170 0.000 0.000 0.290 285 I C 0.337 176.573 176.117 0.198 0.000 1.050 285 I CA -0.771 60.610 61.300 0.135 0.000 1.245 285 I CB 0.737 38.751 38.000 0.023 0.000 1.405 285 I HN 0.339 nan 8.210 nan 0.000 0.478 286 R N 5.708 126.303 120.500 0.157 0.000 2.370 286 R HA 0.226 4.566 4.340 0.000 0.000 0.309 286 R C -0.901 175.331 176.300 -0.113 0.000 1.059 286 R CA -0.336 55.704 56.100 -0.099 0.000 0.981 286 R CB 0.348 30.584 30.300 -0.106 0.000 0.972 286 R HN 0.459 nan 8.270 nan 0.000 0.437 287 L N 5.131 126.261 121.223 -0.155 0.000 2.315 287 L HA 0.187 4.527 4.340 0.000 0.000 0.283 287 L C 1.139 177.916 176.870 -0.156 0.000 1.089 287 L CA 0.829 55.585 54.840 -0.141 0.000 0.833 287 L CB 1.082 43.064 42.059 -0.128 0.000 1.170 287 L HN 1.028 nan 8.230 nan 0.000 0.442 288 T N -0.245 114.225 114.554 -0.140 0.000 3.004 288 T HA 0.221 4.571 4.350 0.000 0.000 0.243 288 T C 0.058 174.678 174.700 -0.132 0.000 1.020 288 T CA 0.115 62.143 62.100 -0.121 0.000 1.145 288 T CB 0.060 68.873 68.868 -0.092 0.000 0.876 288 T HN 0.479 nan 8.240 nan 0.000 0.449 289 D N 1.678 121.988 120.400 -0.150 0.000 2.696 289 D HA 0.524 5.164 4.640 0.000 0.000 0.251 289 D C -0.564 175.615 176.300 -0.201 0.000 1.188 289 D CA -0.673 53.232 54.000 -0.159 0.000 0.876 289 D CB 2.370 43.095 40.800 -0.125 0.000 1.334 289 D HN 0.433 nan 8.370 nan 0.000 0.540 290 V N -0.029 119.737 119.914 -0.247 0.000 2.732 290 V HA 0.772 4.892 4.120 0.000 0.000 0.297 290 V C 0.756 176.733 176.094 -0.196 0.000 1.060 290 V CA -1.148 60.980 62.300 -0.287 0.000 1.038 290 V CB 0.997 32.528 31.823 -0.486 0.000 1.003 290 V HN 0.642 nan 8.190 nan 0.000 0.481 291 A N 5.171 127.892 122.820 -0.165 0.000 2.483 291 A HA 0.429 4.749 4.320 0.000 0.000 0.238 291 A C -0.537 177.013 177.584 -0.056 0.000 1.070 291 A CA -0.660 51.318 52.037 -0.097 0.000 0.770 291 A CB -0.360 18.598 19.000 -0.071 0.000 1.008 291 A HN 0.856 nan 8.150 nan 0.000 0.497 292 P HA -0.285 nan 4.420 nan 0.000 0.216 292 P C 1.185 178.487 177.300 0.003 0.000 1.154 292 P CA 1.945 65.041 63.100 -0.007 0.000 0.865 292 P CB -0.012 31.697 31.700 0.016 0.000 0.789 293 Q N -0.356 119.456 119.800 0.020 0.000 2.311 293 Q HA 0.019 4.359 4.340 0.000 0.000 0.203 293 Q C 1.952 177.983 176.000 0.052 0.000 0.954 293 Q CA 1.646 57.469 55.803 0.034 0.000 0.885 293 Q CB -1.087 27.677 28.738 0.043 0.000 0.963 293 Q HN 0.191 nan 8.270 nan 0.000 0.471 294 A N 1.280 124.128 122.820 0.048 0.000 1.970 294 A HA -0.103 4.217 4.320 0.000 0.000 0.216 294 A C 2.154 179.807 177.584 0.115 0.000 1.170 294 A CA 0.816 52.921 52.037 0.113 0.000 0.645 294 A CB -0.285 18.742 19.000 0.045 0.000 0.816 294 A HN 0.393 nan 8.150 nan 0.000 0.447 295 Q N -0.428 119.368 119.800 -0.007 0.000 2.077 295 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 295 Q C 1.968 177.991 176.000 0.038 0.000 0.989 295 Q CA 1.934 57.724 55.803 -0.021 0.000 0.853 295 Q CB -0.199 28.512 28.738 -0.046 0.000 0.907 295 Q HN 0.683 nan 8.270 nan 0.000 0.418 296 E N 0.549 120.766 120.200 0.027 0.000 2.058 296 E HA -0.193 4.157 4.350 0.000 0.000 0.194 296 E C 1.749 178.343 176.600 -0.011 0.000 0.997 296 E CA 0.830 57.233 56.400 0.006 0.000 0.801 296 E CB -0.190 29.510 29.700 -0.001 0.000 0.746 296 E HN 0.164 nan 8.360 nan 0.000 0.450 297 L N -0.646 120.589 121.223 0.020 0.000 2.017 297 L HA -0.116 4.224 4.340 0.000 0.000 0.208 297 L C 1.850 178.563 176.870 -0.261 0.000 1.073 297 L CA 1.548 56.328 54.840 -0.101 0.000 0.745 297 L CB -0.347 41.706 42.059 -0.011 0.000 0.894 297 L HN 0.115 nan 8.230 nan 0.000 0.432 298 F N -0.005 119.803 119.950 -0.237 0.000 2.134 298 F HA -0.186 4.341 4.527 0.000 0.000 0.299 298 F C 2.550 178.221 175.800 -0.215 0.000 1.097 298 F CA 1.576 59.440 58.000 -0.226 0.000 1.264 298 F CB -0.557 38.402 39.000 -0.069 0.000 1.001 298 F HN 0.023 nan 8.300 nan 0.000 0.479 299 K N 0.383 120.803 120.400 0.034 0.000 2.057 299 K HA -0.226 4.094 4.320 0.000 0.000 0.207 299 K C 2.143 178.688 176.600 -0.091 0.000 1.049 299 K CA 1.474 57.745 56.287 -0.025 0.000 0.931 299 K CB -0.148 32.342 32.500 -0.017 0.000 0.714 299 K HN 0.064 nan 8.250 nan 0.000 0.440 300 K N 0.352 120.670 120.400 -0.136 0.000 2.362 300 K HA -0.125 4.195 4.320 0.000 0.000 0.200 300 K C 0.801 177.261 176.600 -0.235 0.000 1.046 300 K CA 1.162 57.350 56.287 -0.165 0.000 0.952 300 K CB 0.262 32.663 32.500 -0.165 0.000 0.753 300 K HN -0.039 nan 8.250 nan 0.000 0.466 301 E N -0.520 119.467 120.200 -0.355 0.000 2.499 301 E HA 0.131 4.481 4.350 0.000 0.000 0.199 301 E C -0.275 176.177 176.600 -0.247 0.000 1.016 301 E CA 0.034 56.187 56.400 -0.412 0.000 0.933 301 E CB 0.470 29.614 29.700 -0.927 0.000 1.050 301 E HN 0.216 nan 8.360 nan 0.000 0.462 302 S N -1.030 114.574 115.700 -0.161 0.000 2.884 302 S HA -0.279 4.191 4.470 0.000 0.000 0.274 302 S C 0.429 174.979 174.600 -0.083 0.000 1.308 302 S CA 1.025 59.169 58.200 -0.093 0.000 1.340 302 S CB -1.321 61.836 63.200 -0.071 0.000 1.657 302 S HN 0.376 nan 8.310 nan 0.000 0.699 303 L N 3.261 124.413 121.223 -0.119 0.000 2.389 303 L HA 0.394 4.734 4.340 0.000 0.000 0.265 303 L C -0.013 176.902 176.870 0.076 0.000 1.167 303 L CA -0.080 54.696 54.840 -0.106 0.000 1.045 303 L CB 0.211 42.155 42.059 -0.191 0.000 1.351 303 L HN 0.079 nan 8.230 nan 0.000 0.419 304 D N 1.942 122.371 120.400 0.049 0.000 2.345 304 D HA 0.037 4.677 4.640 0.000 0.000 0.247 304 D C 1.081 177.425 176.300 0.072 0.000 1.108 304 D CA -0.089 53.958 54.000 0.078 0.000 0.894 304 D CB 2.001 42.812 40.800 0.019 0.000 1.203 304 D HN 0.300 nan 8.370 nan 0.000 0.430 305 V N 4.223 124.147 119.914 0.017 0.000 2.591 305 V HA -0.144 3.976 4.120 0.000 0.000 0.249 305 V C 2.209 178.273 176.094 -0.050 0.000 1.053 305 V CA 1.287 63.557 62.300 -0.051 0.000 1.068 305 V CB -0.333 31.355 31.823 -0.224 0.000 0.689 305 V HN 0.549 nan 8.190 nan 0.000 0.462 306 K N 0.103 120.475 120.400 -0.047 0.000 2.211 306 K HA -0.107 4.213 4.320 0.000 0.000 0.203 306 K C 1.922 178.514 176.600 -0.013 0.000 1.050 306 K CA 1.221 57.486 56.287 -0.036 0.000 0.945 306 K CB -0.025 32.454 32.500 -0.036 0.000 0.732 306 K HN 0.557 nan 8.250 nan 0.000 0.451 307 E N 0.004 120.205 120.200 0.001 0.000 2.307 307 E HA 0.061 4.412 4.350 0.000 0.000 0.195 307 E C 0.100 176.724 176.600 0.040 0.000 0.975 307 E CA 0.182 56.593 56.400 0.017 0.000 0.878 307 E CB 0.388 30.098 29.700 0.017 0.000 0.845 307 E HN 0.218 nan 8.360 nan 0.000 0.488 308 N N 0.984 119.713 118.700 0.048 0.000 2.328 308 N HA 0.208 4.948 4.740 0.000 0.000 0.299 308 N C -0.939 174.630 175.510 0.098 0.000 1.179 308 N CA -0.459 52.655 53.050 0.107 0.000 0.793 308 N CB 1.605 40.164 38.487 0.120 0.000 1.366 308 N HN -0.121 nan 8.380 nan 0.000 0.493 309 K N 1.127 121.620 120.400 0.156 0.000 2.262 309 K HA 0.308 4.628 4.320 0.000 0.000 0.288 309 K C -0.578 176.093 176.600 0.118 0.000 1.090 309 K CA -0.284 56.042 56.287 0.065 0.000 0.918 309 K CB 0.291 32.897 32.500 0.177 0.000 1.139 309 K HN 0.225 nan 8.250 nan 0.000 0.462 310 V N 3.402 123.277 119.914 -0.066 0.000 2.459 310 V HA 0.411 4.531 4.120 0.000 0.000 0.295 310 V C -0.786 175.228 176.094 -0.135 0.000 1.029 310 V CA -1.091 61.264 62.300 0.091 0.000 0.874 310 V CB 0.460 32.382 31.823 0.165 0.000 0.985 310 V HN 0.496 nan 8.190 nan 0.000 0.438 311 Y N 3.129 123.618 120.300 0.316 0.000 2.462 311 Y HA 0.662 5.212 4.550 -0.000 0.000 0.346 311 Y C -0.211 175.790 175.900 0.169 0.000 0.976 311 Y CA -0.822 57.416 58.100 0.230 0.000 1.044 311 Y CB 2.030 40.655 38.460 0.274 0.000 1.230 311 Y HN 0.468 nan 8.280 nan 0.000 0.455 312 L N 3.497 124.840 121.223 0.199 0.000 2.276 312 L HA 0.515 4.855 4.340 0.000 0.000 0.286 312 L C -0.790 176.099 176.870 0.032 0.000 1.061 312 L CA -0.828 54.061 54.840 0.082 0.000 0.807 312 L CB 0.943 42.997 42.059 -0.008 0.000 1.177 312 L HN 0.364 nan 8.230 nan 0.000 0.429 313 V N 3.528 123.427 119.914 -0.025 0.000 2.350 313 V HA 0.564 4.684 4.120 0.000 0.000 0.276 313 V C 0.314 176.348 176.094 -0.101 0.000 1.028 313 V CA -0.482 61.737 62.300 -0.134 0.000 0.860 313 V CB 1.225 32.895 31.823 -0.255 0.000 0.990 313 V HN 0.822 nan 8.190 nan 0.000 0.453 314 A N 4.462 127.217 122.820 -0.107 0.000 2.318 314 A HA 0.885 5.205 4.320 0.000 0.000 0.324 314 A C 0.248 177.784 177.584 -0.080 0.000 1.170 314 A CA -0.378 51.621 52.037 -0.062 0.000 0.810 314 A CB 1.141 20.124 19.000 -0.030 0.000 1.198 314 A HN 1.157 nan 8.150 nan 0.000 0.484 315 A N 1.834 124.635 122.820 -0.033 0.000 2.363 315 A HA 0.699 5.019 4.320 0.000 0.000 0.270 315 A C 0.335 177.989 177.584 0.118 0.000 1.121 315 A CA 0.151 52.209 52.037 0.035 0.000 0.800 315 A CB 0.481 19.471 19.000 -0.017 0.000 1.052 315 A HN 1.178 nan 8.150 nan 0.000 0.493 316 T N 1.241 115.897 114.554 0.170 0.000 2.883 316 T HA 0.522 4.872 4.350 0.000 0.000 0.301 316 T C 0.178 174.965 174.700 0.144 0.000 1.158 316 T CA -0.498 61.698 62.100 0.160 0.000 1.007 316 T CB 0.748 69.656 68.868 0.068 0.000 1.186 316 T HN 0.431 nan 8.240 nan 0.000 0.499 317 L N 2.059 123.338 121.223 0.092 0.000 2.693 317 L HA 0.437 4.777 4.340 0.000 0.000 0.235 317 L C 1.148 178.055 176.870 0.062 0.000 1.127 317 L CA 0.066 54.907 54.840 0.002 0.000 0.914 317 L CB 0.181 42.213 42.059 -0.046 0.000 1.193 317 L HN 0.374 nan 8.230 nan 0.000 0.502 318 R N 0.654 121.198 120.500 0.074 0.000 2.724 318 R HA 0.204 4.544 4.340 0.000 0.000 0.284 318 R C -1.850 174.470 176.300 0.032 0.000 1.481 318 R CA -1.297 54.836 56.100 0.055 0.000 1.652 318 R CB 0.715 31.061 30.300 0.077 0.000 1.175 318 R HN -0.076 nan 8.270 nan 0.000 0.613 319 P HA -0.209 nan 4.420 nan 0.000 0.222 319 P C 0.949 178.250 177.300 0.002 0.000 1.147 319 P CA 1.155 64.239 63.100 -0.028 0.000 0.790 319 P CB 0.354 32.025 31.700 -0.049 0.000 0.780 320 E N 0.790 121.029 120.200 0.064 0.000 2.338 320 E HA -0.119 4.231 4.350 0.000 0.000 0.197 320 E C 1.235 177.972 176.600 0.228 0.000 1.007 320 E CA 1.687 58.183 56.400 0.161 0.000 0.849 320 E CB -1.382 28.398 29.700 0.132 0.000 0.774 320 E HN 0.312 nan 8.360 nan 0.000 0.506 321 T N -2.192 112.445 114.554 0.137 0.000 3.086 321 T HA 0.152 4.502 4.350 0.000 0.000 0.250 321 T C 1.641 176.416 174.700 0.125 0.000 1.074 321 T CA -0.249 61.947 62.100 0.160 0.000 0.988 321 T CB -0.028 68.907 68.868 0.112 0.000 0.988 321 T HN -0.116 nan 8.240 nan 0.000 0.530 322 M N 0.944 120.551 119.600 0.012 0.000 2.346 322 M HA 0.008 4.488 4.480 0.000 0.000 0.263 322 M C 1.411 177.693 176.300 -0.030 0.000 1.064 322 M CA 1.032 56.294 55.300 -0.064 0.000 1.083 322 M CB -1.380 31.117 32.600 -0.171 0.000 1.399 322 M HN 0.406 nan 8.290 nan 0.000 0.435 323 Y N -0.122 120.258 120.300 0.133 0.000 2.256 323 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 323 Y C 2.403 178.346 175.900 0.072 0.000 1.155 323 Y CA 1.363 59.527 58.100 0.107 0.000 1.203 323 Y CB -1.005 37.505 38.460 0.083 0.000 0.980 323 Y HN 0.326 nan 8.280 nan 0.000 0.530 324 G N -0.434 108.495 108.800 0.216 0.000 3.448 324 G HA2 0.078 4.038 3.960 0.000 0.000 0.261 324 G HA3 0.078 4.038 3.960 0.000 0.000 0.261 324 G C -0.009 174.946 174.900 0.091 0.000 1.173 324 G CA -0.365 44.821 45.100 0.143 0.000 0.835 324 G HN 0.240 nan 8.290 nan 0.000 0.534 325 Q N 0.370 120.209 119.800 0.065 0.000 2.300 325 Q HA 0.226 4.566 4.340 0.000 0.000 0.280 325 Q C 1.322 177.324 176.000 0.003 0.000 1.033 325 Q CA 0.664 56.476 55.803 0.015 0.000 0.903 325 Q CB 0.888 29.620 28.738 -0.010 0.000 1.195 325 Q HN 0.358 nan 8.270 nan 0.000 0.386 326 T N -2.443 112.093 114.554 -0.030 0.000 2.959 326 T HA 0.218 4.569 4.350 0.000 0.000 0.254 326 T C 0.741 175.388 174.700 -0.089 0.000 1.003 326 T CA 0.254 62.335 62.100 -0.030 0.000 0.950 326 T CB -0.002 68.868 68.868 0.003 0.000 1.090 326 T HN 0.783 nan 8.240 nan 0.000 0.503 327 C N -0.576 118.614 119.300 -0.182 0.000 3.227 327 C HA 0.851 5.311 4.460 0.000 0.000 0.370 327 C C -1.461 173.314 174.990 -0.358 0.000 2.154 327 C CA -0.907 57.954 59.018 -0.262 0.000 1.130 327 C CB 1.425 28.980 27.740 -0.308 0.000 2.494 327 C HN 0.552 nan 8.230 nan 0.000 0.413 328 C N 0.876 119.917 119.300 -0.433 0.000 2.782 328 C HA 0.815 5.275 4.460 0.000 0.000 0.328 328 C C -1.731 173.053 174.990 -0.344 0.000 1.145 328 C CA -0.266 58.539 59.018 -0.354 0.000 1.358 328 C CB 0.398 28.028 27.740 -0.183 0.000 1.841 328 C HN 0.684 nan 8.230 nan 0.000 0.477 329 F N 4.963 124.908 119.950 -0.009 0.000 2.436 329 F HA 0.690 5.217 4.527 0.000 0.000 0.340 329 F C 0.512 176.316 175.800 0.006 0.000 1.113 329 F CA -0.509 57.493 58.000 0.003 0.000 1.022 329 F CB 1.847 40.858 39.000 0.018 0.000 1.128 329 F HN 0.609 nan 8.300 nan 0.000 0.466 330 V N -0.616 119.442 119.914 0.240 0.000 3.040 330 V HA 0.763 4.883 4.120 0.000 0.000 0.312 330 V C -0.508 175.729 176.094 0.239 0.000 1.115 330 V CA -0.964 61.447 62.300 0.186 0.000 0.998 330 V CB 1.607 33.407 31.823 -0.039 0.000 1.042 330 V HN 0.680 nan 8.190 nan 0.000 0.433 331 S N 2.077 117.973 115.700 0.327 0.000 2.499 331 S HA 0.574 5.044 4.470 0.000 0.000 0.279 331 S C -1.613 173.122 174.600 0.226 0.000 1.219 331 S CA -1.264 57.063 58.200 0.211 0.000 1.062 331 S CB 1.419 64.700 63.200 0.136 0.000 0.978 331 S HN 0.756 nan 8.310 nan 0.000 0.489 332 P HA -0.029 nan 4.420 nan 0.000 0.219 332 P C 0.475 177.835 177.300 0.100 0.000 1.146 332 P CA 1.205 64.383 63.100 0.131 0.000 0.808 332 P CB 0.132 31.891 31.700 0.097 0.000 0.779 333 K N -1.282 119.159 120.400 0.069 0.000 2.426 333 K HA 0.140 4.460 4.320 0.000 0.000 0.193 333 K C 0.553 177.144 176.600 -0.016 0.000 1.028 333 K CA 0.070 56.374 56.287 0.028 0.000 1.047 333 K CB 0.060 32.572 32.500 0.019 0.000 0.821 333 K HN 0.212 nan 8.250 nan 0.000 0.513 334 I N 1.971 122.511 120.570 -0.050 0.000 2.331 334 I HA 0.049 4.219 4.170 0.000 0.000 0.292 334 I C -0.349 175.611 176.117 -0.261 0.000 0.998 334 I CA -0.560 60.591 61.300 -0.249 0.000 1.267 334 I CB 1.123 38.794 38.000 -0.549 0.000 1.386 334 I HN -0.082 nan 8.210 nan 0.000 0.476 335 D N 7.099 127.379 120.400 -0.199 0.000 2.422 335 D HA 0.157 4.797 4.640 0.000 0.000 0.227 335 D C -0.533 175.680 176.300 -0.145 0.000 1.190 335 D CA 0.088 54.034 54.000 -0.091 0.000 0.905 335 D CB 0.384 41.162 40.800 -0.037 0.000 1.034 335 D HN 0.231 nan 8.370 nan 0.000 0.507 336 Y N 0.378 120.691 120.300 0.022 0.000 2.336 336 Y HA 0.379 4.929 4.550 -0.000 0.000 0.331 336 Y C 1.538 177.386 175.900 -0.086 0.000 1.211 336 Y CA -0.396 57.715 58.100 0.019 0.000 1.346 336 Y CB 1.003 39.486 38.460 0.039 0.000 1.271 336 Y HN 0.221 nan 8.280 nan 0.000 0.538 337 G N 0.950 109.772 108.800 0.037 0.000 2.412 337 G HA2 0.510 4.470 3.960 0.000 0.000 0.318 337 G HA3 0.510 4.470 3.960 0.000 0.000 0.318 337 G C -1.463 173.028 174.900 -0.681 0.000 1.146 337 G CA -0.645 44.177 45.100 -0.463 0.000 0.882 337 G HN 0.457 nan 8.290 nan 0.000 0.501 338 V N 1.735 121.031 119.914 -1.030 0.000 2.347 338 V HA 0.471 4.591 4.120 0.000 0.000 0.280 338 V C -0.791 174.788 176.094 -0.858 0.000 1.021 338 V CA -0.441 61.355 62.300 -0.840 0.000 0.847 338 V CB 0.324 31.434 31.823 -1.188 0.000 0.990 338 V HN 0.518 nan 8.190 nan 0.000 0.444 339 F N 1.912 121.688 119.950 -0.289 0.000 2.507 339 F HA 0.479 5.006 4.527 -0.000 0.000 0.327 339 F C 0.257 175.929 175.800 -0.214 0.000 1.068 339 F CA -1.037 56.706 58.000 -0.428 0.000 0.965 339 F CB 1.461 39.743 39.000 -1.197 0.000 1.192 339 F HN 0.447 nan 8.300 nan 0.000 0.476 340 D N 1.215 121.621 120.400 0.009 0.000 2.411 340 D HA 0.429 5.069 4.640 0.000 0.000 0.225 340 D C 0.356 176.558 176.300 -0.164 0.000 1.156 340 D CA -0.126 53.787 54.000 -0.146 0.000 0.874 340 D CB 1.276 42.072 40.800 -0.006 0.000 1.034 340 D HN 0.601 nan 8.370 nan 0.000 0.502 341 A N 3.448 126.019 122.820 -0.415 0.000 2.251 341 A HA 0.542 4.862 4.320 0.000 0.000 0.209 341 A C 1.250 178.653 177.584 -0.301 0.000 1.187 341 A CA 0.411 52.211 52.037 -0.395 0.000 0.823 341 A CB -0.804 17.545 19.000 -1.085 0.000 0.846 341 A HN 1.011 nan 8.150 nan 0.000 0.486 342 G N -0.310 108.308 108.800 -0.303 0.000 2.758 342 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 342 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 342 G C -0.002 174.767 174.900 -0.217 0.000 1.389 342 G CA -0.321 44.649 45.100 -0.217 0.000 0.845 342 G HN 0.938 nan 8.290 nan 0.000 0.572 343 N N -0.975 117.641 118.700 -0.141 0.000 2.741 343 N HA -0.171 4.569 4.740 0.000 0.000 0.250 343 N C 1.618 177.076 175.510 -0.086 0.000 1.115 343 N CA 2.537 55.532 53.050 -0.091 0.000 0.724 343 N CB -1.295 37.152 38.487 -0.067 0.000 1.090 343 N HN 2.721 nan 8.380 nan 0.000 0.558 344 G N -0.563 108.150 108.800 -0.145 0.000 2.168 344 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 344 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 344 G C -0.460 174.360 174.900 -0.132 0.000 0.997 344 G CA 0.717 45.760 45.100 -0.095 0.000 0.708 344 G HN 0.534 nan 8.290 nan 0.000 0.520 345 D N -0.569 119.641 120.400 -0.317 0.000 2.168 345 D HA 0.649 5.289 4.640 0.000 0.000 0.246 345 D C -0.194 175.751 176.300 -0.591 0.000 1.050 345 D CA 0.007 53.884 54.000 -0.204 0.000 0.857 345 D CB 0.693 41.418 40.800 -0.124 0.000 1.169 345 D HN 0.241 nan 8.370 nan 0.000 0.453 346 Y N 1.314 121.627 120.300 0.022 0.000 2.425 346 Y HA 0.504 5.054 4.550 -0.000 0.000 0.344 346 Y C -0.541 175.518 175.900 0.265 0.000 0.969 346 Y CA -1.053 57.042 58.100 -0.007 0.000 1.052 346 Y CB 1.207 39.695 38.460 0.046 0.000 1.215 346 Y HN 0.187 nan 8.280 nan 0.000 0.451 347 F N 3.053 123.184 119.950 0.303 0.000 2.492 347 F HA 0.588 5.116 4.527 0.000 0.000 0.327 347 F C -0.212 175.733 175.800 0.243 0.000 1.079 347 F CA -2.122 56.052 58.000 0.290 0.000 0.967 347 F CB 1.366 40.547 39.000 0.302 0.000 1.169 347 F HN 0.237 nan 8.300 nan 0.000 0.472 348 I N 2.672 123.484 120.570 0.404 0.000 2.355 348 I HA 0.544 4.714 4.170 0.000 0.000 0.288 348 I C -0.403 175.887 176.117 0.289 0.000 0.999 348 I CA -0.165 61.289 61.300 0.257 0.000 1.163 348 I CB 1.430 39.494 38.000 0.108 0.000 1.316 348 I HN 0.705 nan 8.210 nan 0.000 0.454 349 T N 0.105 114.919 114.554 0.434 0.000 2.711 349 T HA 0.342 4.692 4.350 0.000 0.000 0.302 349 T C -0.259 174.727 174.700 0.476 0.000 1.373 349 T CA -0.976 61.374 62.100 0.417 0.000 1.000 349 T CB 1.430 70.464 68.868 0.278 0.000 1.483 349 T HN 0.495 nan 8.240 nan 0.000 0.499 350 T N -1.207 113.524 114.554 0.296 0.000 2.907 350 T HA 0.355 4.705 4.350 0.000 0.000 0.298 350 T C 1.154 175.990 174.700 0.226 0.000 1.017 350 T CA -0.296 61.908 62.100 0.173 0.000 1.118 350 T CB 1.144 70.038 68.868 0.044 0.000 0.948 350 T HN 0.804 nan 8.240 nan 0.000 0.531 351 E N 1.197 121.558 120.200 0.269 0.000 2.086 351 E HA -0.282 4.068 4.350 0.000 0.000 0.205 351 E C 2.337 179.038 176.600 0.169 0.000 1.027 351 E CA 1.671 58.273 56.400 0.336 0.000 0.830 351 E CB -0.076 29.787 29.700 0.271 0.000 0.751 351 E HN 0.716 nan 8.360 nan 0.000 0.456 352 R N -0.164 120.394 120.500 0.097 0.000 2.096 352 R HA -0.211 4.129 4.340 0.000 0.000 0.240 352 R C 2.187 178.491 176.300 0.006 0.000 1.139 352 R CA 1.574 57.690 56.100 0.025 0.000 0.952 352 R CB -0.379 29.930 30.300 0.016 0.000 0.854 352 R HN 0.246 nan 8.270 nan 0.000 0.436 353 A N -0.100 122.738 122.820 0.031 0.000 2.019 353 A HA -0.164 4.156 4.320 0.000 0.000 0.219 353 A C 1.917 179.465 177.584 -0.061 0.000 1.164 353 A CA 1.035 53.078 52.037 0.010 0.000 0.644 353 A CB -0.615 18.387 19.000 0.003 0.000 0.805 353 A HN 0.519 nan 8.150 nan 0.000 0.449 354 F N 0.344 120.145 119.950 -0.249 0.000 2.259 354 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 354 F C 2.088 177.735 175.800 -0.254 0.000 1.088 354 F CA 1.715 59.477 58.000 -0.397 0.000 1.358 354 F CB -0.054 38.312 39.000 -1.057 0.000 1.040 354 F HN 0.154 nan 8.300 nan 0.000 0.505 355 K N 0.208 120.515 120.400 -0.155 0.000 2.152 355 K HA -0.204 4.116 4.320 0.000 0.000 0.206 355 K C 1.506 177.972 176.600 -0.223 0.000 1.048 355 K CA 1.511 57.665 56.287 -0.223 0.000 0.933 355 K CB -0.195 32.066 32.500 -0.398 0.000 0.721 355 K HN 0.215 nan 8.250 nan 0.000 0.447 356 N N 0.294 118.905 118.700 -0.147 0.000 2.520 356 N HA -0.071 4.669 4.740 0.000 0.000 0.185 356 N C 0.503 175.985 175.510 -0.046 0.000 1.068 356 N CA 0.871 53.898 53.050 -0.039 0.000 0.911 356 N CB -0.005 38.566 38.487 0.141 0.000 0.961 356 N HN 0.261 nan 8.380 nan 0.000 0.446 369 Y N 2.693 122.953 120.300 -0.066 0.000 2.931 369 Y HA 0.717 5.267 4.550 0.000 0.000 0.330 369 Y C -0.555 175.324 175.900 -0.035 0.000 1.115 369 Y CA -0.937 57.206 58.100 0.072 0.000 1.283 369 Y CB 0.730 39.245 38.460 0.092 0.000 1.215 369 Y HN 0.313 nan 8.280 nan 0.000 0.534 370 K N 5.006 125.302 120.400 -0.172 0.000 2.541 370 K HA 0.469 4.789 4.320 0.000 0.000 0.250 370 K C -3.073 173.477 176.600 -0.084 0.000 0.950 370 K CA -2.085 54.057 56.287 -0.242 0.000 0.805 370 K CB 2.101 34.261 32.500 -0.566 0.000 1.166 370 K HN 0.310 nan 8.250 nan 0.000 0.430 371 P HA 0.153 nan 4.420 nan 0.000 0.281 371 P C 0.524 177.621 177.300 -0.339 0.000 1.249 371 P CA -0.542 62.192 63.100 -0.610 0.000 0.810 371 P CB 1.104 32.232 31.700 -0.953 0.000 1.008 372 L N 0.752 121.771 121.223 -0.340 0.000 2.017 372 L HA -0.012 4.328 4.340 0.000 0.000 0.208 372 L C 1.082 177.956 176.870 0.006 0.000 1.073 372 L CA 1.650 56.426 54.840 -0.107 0.000 0.745 372 L CB -0.698 41.342 42.059 -0.032 0.000 0.894 372 L HN 0.476 nan 8.230 nan 0.000 0.432 373 F N -2.851 116.926 119.950 -0.289 0.000 2.741 373 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 373 F C -0.463 175.176 175.800 -0.269 0.000 1.153 373 F CA -1.239 56.612 58.000 -0.248 0.000 0.931 373 F CB 1.018 39.875 39.000 -0.238 0.000 1.335 373 F HN -0.241 nan 8.300 nan 0.000 0.460 374 T N 0.200 114.722 114.554 -0.053 0.000 2.945 374 T HA 0.773 5.123 4.350 0.000 0.000 0.286 374 T C -1.078 173.665 174.700 0.072 0.000 1.025 374 T CA -0.649 61.388 62.100 -0.105 0.000 1.039 374 T CB 2.020 70.856 68.868 -0.053 0.000 1.068 374 T HN 1.040 nan 8.240 nan 0.000 0.497 375 I N 1.796 122.404 120.570 0.063 0.000 2.571 375 I HA 0.371 4.541 4.170 0.000 0.000 0.289 375 I C -0.522 175.717 176.117 0.202 0.000 1.115 375 I CA -0.825 60.575 61.300 0.167 0.000 1.045 375 I CB 1.770 39.902 38.000 0.220 0.000 1.238 375 I HN 0.855 nan 8.210 nan 0.000 0.424 376 N N 4.387 123.192 118.700 0.174 0.000 2.508 376 N HA 0.084 4.824 4.740 0.000 0.000 0.264 376 N C 1.047 176.704 175.510 0.245 0.000 1.216 376 N CA 0.891 54.050 53.050 0.181 0.000 0.943 376 N CB 1.754 40.310 38.487 0.115 0.000 1.113 376 N HN 0.921 nan 8.380 nan 0.000 0.447 377 G N 3.130 112.124 108.800 0.323 0.000 2.476 377 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 377 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 377 G C 1.403 176.406 174.900 0.173 0.000 1.164 377 G CA 0.820 46.116 45.100 0.328 0.000 0.768 377 G HN 0.687 nan 8.290 nan 0.000 0.560 378 K N -0.133 120.354 120.400 0.144 0.000 2.113 378 K HA -0.109 4.211 4.320 0.000 0.000 0.208 378 K C 2.667 179.326 176.600 0.098 0.000 1.047 378 K CA 1.657 58.010 56.287 0.110 0.000 0.928 378 K CB -0.346 32.208 32.500 0.090 0.000 0.716 378 K HN 0.302 nan 8.250 nan 0.000 0.446 379 T N 1.429 116.046 114.554 0.104 0.000 2.962 379 T HA -0.057 4.293 4.350 0.000 0.000 0.270 379 T C 1.643 176.385 174.700 0.070 0.000 1.088 379 T CA 0.828 62.985 62.100 0.095 0.000 1.127 379 T CB 0.016 68.959 68.868 0.125 0.000 0.883 379 T HN 0.136 nan 8.240 nan 0.000 0.493 380 L N 0.243 121.500 121.223 0.056 0.000 2.529 380 L HA 0.214 4.554 4.340 0.000 0.000 0.223 380 L C 0.209 177.054 176.870 -0.043 0.000 1.113 380 L CA -0.165 54.672 54.840 -0.006 0.000 0.861 380 L CB 0.016 42.056 42.059 -0.033 0.000 1.012 380 L HN 0.187 nan 8.230 nan 0.000 0.461 381 I N 1.284 121.859 120.570 0.008 0.000 2.598 381 I HA 0.078 4.248 4.170 0.000 0.000 0.284 381 I C 1.426 177.491 176.117 -0.087 0.000 1.140 381 I CA 0.984 62.292 61.300 0.014 0.000 1.420 381 I CB -0.247 37.831 38.000 0.131 0.000 1.387 381 I HN 0.376 nan 8.210 nan 0.000 0.553 382 G N 4.518 113.105 108.800 -0.353 0.000 2.176 382 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 382 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 382 G C 0.439 174.954 174.900 -0.642 0.000 0.986 382 G CA 0.059 44.594 45.100 -0.941 0.000 0.643 382 G HN 0.568 nan 8.290 nan 0.000 0.522 383 S N 0.554 116.031 115.700 -0.371 0.000 2.568 383 S HA 0.473 4.943 4.470 0.000 0.000 0.282 383 S C 0.803 175.220 174.600 -0.305 0.000 1.338 383 S CA -0.108 57.918 58.200 -0.289 0.000 1.045 383 S CB 1.080 64.148 63.200 -0.221 0.000 0.873 383 S HN 0.532 nan 8.310 nan 0.000 0.516 384 R N 1.188 121.539 120.500 -0.249 0.000 2.459 384 R HA 0.610 4.950 4.340 0.000 0.000 0.281 384 R C -0.037 176.166 176.300 -0.162 0.000 1.050 384 R CA -0.266 55.710 56.100 -0.206 0.000 1.055 384 R CB 0.420 30.621 30.300 -0.164 0.000 1.045 384 R HN 0.651 nan 8.270 nan 0.000 0.495 385 I N -2.185 118.305 120.570 -0.134 0.000 2.994 385 I HA 0.475 4.645 4.170 0.000 0.000 0.306 385 I C -1.329 174.749 176.117 -0.066 0.000 1.195 385 I CA -1.124 60.116 61.300 -0.100 0.000 1.001 385 I CB 2.500 40.440 38.000 -0.100 0.000 1.244 385 I HN 0.317 nan 8.210 nan 0.000 0.437 386 D N 3.398 123.775 120.400 -0.039 0.000 2.453 386 D HA 0.669 5.309 4.640 0.000 0.000 0.238 386 D C -0.638 175.674 176.300 0.020 0.000 1.088 386 D CA -0.092 53.905 54.000 -0.005 0.000 0.854 386 D CB 1.796 42.601 40.800 0.008 0.000 1.076 386 D HN 0.887 nan 8.370 nan 0.000 0.533 387 A N 4.363 127.191 122.820 0.013 0.000 2.310 387 A HA 0.675 4.995 4.320 0.000 0.000 0.299 387 A C -2.402 175.204 177.584 0.037 0.000 1.147 387 A CA -1.354 50.691 52.037 0.014 0.000 0.818 387 A CB 0.494 19.487 19.000 -0.013 0.000 1.096 387 A HN 0.469 nan 8.150 nan 0.000 0.495 388 P HA 0.279 nan 4.420 nan 0.000 0.276 388 P C -0.543 176.815 177.300 0.096 0.000 1.230 388 P CA 0.437 63.557 63.100 0.033 0.000 0.776 388 P CB 0.040 31.669 31.700 -0.119 0.000 0.888 389 Y N -0.914 119.344 120.300 -0.071 0.000 4.916 389 Y HA -0.268 4.282 4.550 0.000 0.000 0.247 389 Y C 0.964 176.832 175.900 -0.054 0.000 0.962 389 Y CA 0.407 58.429 58.100 -0.130 0.000 1.933 389 Y CB -2.614 35.593 38.460 -0.421 0.000 1.451 389 Y HN 0.500 nan 8.280 nan 0.000 0.539 390 A N 0.721 123.617 122.820 0.127 0.000 2.440 390 A HA 0.526 4.846 4.320 0.000 0.000 0.251 390 A C 1.316 178.967 177.584 0.112 0.000 1.089 390 A CA 0.165 52.264 52.037 0.104 0.000 0.779 390 A CB 0.562 19.596 19.000 0.056 0.000 1.022 390 A HN 0.775 nan 8.150 nan 0.000 0.492 391 V N 0.422 120.408 119.914 0.119 0.000 3.471 391 V HA 0.102 4.222 4.120 0.000 0.000 0.258 391 V C 0.611 176.741 176.094 0.059 0.000 1.192 391 V CA 0.375 62.728 62.300 0.088 0.000 1.116 391 V CB -0.803 31.073 31.823 0.088 0.000 0.792 391 V HN 0.726 nan 8.190 nan 0.000 0.459 392 N N 2.640 121.373 118.700 0.056 0.000 2.470 392 N HA 0.197 4.937 4.740 0.000 0.000 0.268 392 N C -0.440 175.086 175.510 0.026 0.000 1.136 392 N CA 0.041 53.114 53.050 0.039 0.000 0.961 392 N CB 0.860 39.369 38.487 0.036 0.000 1.067 392 N HN 0.584 nan 8.380 nan 0.000 0.468 393 K N 1.971 122.385 120.400 0.022 0.000 2.154 393 K HA 0.164 4.484 4.320 0.000 0.000 0.264 393 K C -0.104 176.499 176.600 0.006 0.000 1.008 393 K CA -0.489 55.806 56.287 0.014 0.000 0.937 393 K CB 0.487 32.997 32.500 0.016 0.000 1.002 393 K HN 0.518 nan 8.250 nan 0.000 0.469 394 N N 0.556 119.252 118.700 -0.007 0.000 2.642 394 N HA -0.184 4.556 4.740 0.000 0.000 0.269 394 N C -1.297 174.191 175.510 -0.037 0.000 1.073 394 N CA 0.155 53.191 53.050 -0.022 0.000 0.748 394 N CB -0.929 37.556 38.487 -0.004 0.000 0.894 394 N HN 0.252 nan 8.380 nan 0.000 0.548 395 L N 0.380 121.568 121.223 -0.058 0.000 2.399 395 L HA 0.529 4.869 4.340 0.000 0.000 0.266 395 L C 1.121 177.902 176.870 -0.149 0.000 1.114 395 L CA 0.029 54.819 54.840 -0.084 0.000 0.804 395 L CB 0.801 42.813 42.059 -0.078 0.000 1.146 395 L HN 0.306 nan 8.230 nan 0.000 0.451 396 R N 0.499 120.888 120.500 -0.186 0.000 2.912 396 R HA 0.659 4.999 4.340 0.000 0.000 0.262 396 R C -1.298 174.861 176.300 -0.234 0.000 1.057 396 R CA -0.959 54.965 56.100 -0.294 0.000 0.981 396 R CB 1.620 31.616 30.300 -0.506 0.000 1.201 396 R HN 0.240 nan 8.270 nan 0.000 0.484 397 V N 2.994 122.759 119.914 -0.248 0.000 2.465 397 V HA 0.410 4.530 4.120 0.000 0.000 0.279 397 V C 0.208 176.255 176.094 -0.079 0.000 1.045 397 V CA -0.377 61.827 62.300 -0.160 0.000 0.938 397 V CB 1.011 32.747 31.823 -0.145 0.000 0.986 397 V HN 0.391 nan 8.190 nan 0.000 0.467 398 L N 6.764 127.997 121.223 0.016 0.000 2.333 398 L HA 0.653 4.993 4.340 0.000 0.000 0.263 398 L C -2.596 174.453 176.870 0.299 0.000 1.014 398 L CA -2.006 52.941 54.840 0.178 0.000 0.820 398 L CB 2.918 45.108 42.059 0.218 0.000 1.352 398 L HN 0.394 nan 8.230 nan 0.000 0.421 399 P HA 0.305 nan 4.420 nan 0.000 0.284 399 P C -1.275 176.060 177.300 0.058 0.000 1.258 399 P CA -0.611 62.595 63.100 0.176 0.000 0.824 399 P CB 1.835 33.620 31.700 0.143 0.000 1.038 400 M N 2.118 121.705 119.600 -0.021 0.000 2.037 400 M HA 0.148 4.628 4.480 0.000 0.000 0.255 400 M C 0.982 177.241 176.300 -0.070 0.000 0.914 400 M CA -0.395 54.776 55.300 -0.214 0.000 0.986 400 M CB 0.927 33.227 32.600 -0.500 0.000 1.947 400 M HN 0.364 nan 8.290 nan 0.000 0.419 401 E N 1.146 121.334 120.200 -0.019 0.000 2.147 401 E HA -0.178 4.172 4.350 0.000 0.000 0.199 401 E C 0.622 177.233 176.600 0.018 0.000 1.005 401 E CA 2.090 58.512 56.400 0.037 0.000 0.810 401 E CB 0.324 30.075 29.700 0.086 0.000 0.736 401 E HN 0.785 nan 8.360 nan 0.000 0.460 402 T N -1.186 113.361 114.554 -0.012 0.000 3.330 402 T HA 0.255 4.605 4.350 0.000 0.000 0.249 402 T C 0.221 174.911 174.700 -0.017 0.000 0.980 402 T CA -0.427 61.667 62.100 -0.010 0.000 0.920 402 T CB 0.273 69.134 68.868 -0.011 0.000 1.065 402 T HN -0.172 nan 8.240 nan 0.000 0.588 403 V N 2.640 122.550 119.914 -0.007 0.000 2.521 403 V HA 0.206 4.326 4.120 0.000 0.000 0.286 403 V C 0.551 176.657 176.094 0.021 0.000 1.034 403 V CA -0.790 61.519 62.300 0.015 0.000 1.045 403 V CB 0.467 32.326 31.823 0.061 0.000 0.974 403 V HN 0.512 nan 8.190 nan 0.000 0.480 404 L N 5.511 126.744 121.223 0.017 0.000 2.439 404 L HA 0.403 4.743 4.340 0.000 0.000 0.269 404 L C 1.105 177.979 176.870 0.008 0.000 1.179 404 L CA 1.033 55.879 54.840 0.009 0.000 0.828 404 L CB 1.174 43.237 42.059 0.007 0.000 1.106 404 L HN 0.697 nan 8.230 nan 0.000 0.467 405 A N 1.682 124.499 122.820 -0.006 0.000 2.169 405 A HA 0.070 4.390 4.320 0.000 0.000 0.210 405 A C 1.579 179.156 177.584 -0.013 0.000 1.168 405 A CA 0.799 52.824 52.037 -0.020 0.000 0.813 405 A CB -0.545 18.432 19.000 -0.038 0.000 0.861 405 A HN 0.877 nan 8.150 nan 0.000 0.481 406 T N -2.675 111.874 114.554 -0.008 0.000 3.039 406 T HA 0.154 4.504 4.350 0.000 0.000 0.250 406 T C 0.909 175.601 174.700 -0.013 0.000 1.052 406 T CA 0.429 62.523 62.100 -0.008 0.000 1.125 406 T CB -0.201 68.663 68.868 -0.008 0.000 0.908 406 T HN 0.260 nan 8.240 nan 0.000 0.473 407 K N 1.733 122.124 120.400 -0.015 0.000 2.258 407 K HA 0.460 4.780 4.320 0.000 0.000 0.284 407 K C 0.973 177.538 176.600 -0.059 0.000 1.051 407 K CA 0.427 56.694 56.287 -0.035 0.000 0.923 407 K CB 0.240 32.733 32.500 -0.011 0.000 1.046 407 K HN 0.479 nan 8.250 nan 0.000 0.474 408 G N 2.381 111.101 108.800 -0.133 0.000 2.569 408 G HA2 -0.363 3.597 3.960 0.000 0.000 0.259 408 G HA3 -0.363 3.597 3.960 0.000 0.000 0.259 408 G C 0.554 175.448 174.900 -0.009 0.000 1.263 408 G CA 0.336 45.351 45.100 -0.143 0.000 0.928 408 G HN 0.732 nan 8.290 nan 0.000 0.572 409 T N -2.332 112.219 114.554 -0.006 0.000 3.086 409 T HA 0.476 4.826 4.350 0.000 0.000 0.250 409 T C 2.428 177.204 174.700 0.127 0.000 1.074 409 T CA 1.559 63.670 62.100 0.018 0.000 0.988 409 T CB 0.403 69.239 68.868 -0.053 0.000 0.988 409 T HN 2.806 nan 8.240 nan 0.000 0.530 410 G N 0.733 109.615 108.800 0.138 0.000 2.225 410 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 410 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 410 G C 0.020 175.138 174.900 0.363 0.000 0.988 410 G CA 0.023 45.281 45.100 0.262 0.000 0.625 410 G HN 0.761 nan 8.290 nan 0.000 0.527 411 V N 0.943 120.981 119.914 0.206 0.000 2.459 411 V HA 0.729 4.849 4.120 0.000 0.000 0.295 411 V C 0.224 176.380 176.094 0.103 0.000 1.029 411 V CA -0.817 61.553 62.300 0.117 0.000 0.874 411 V CB 1.925 33.762 31.823 0.023 0.000 0.985 411 V HN 0.278 nan 8.190 nan 0.000 0.438 412 V N 2.989 122.992 119.914 0.147 0.000 2.604 412 V HA 0.419 4.539 4.120 0.000 0.000 0.305 412 V C 0.375 176.563 176.094 0.156 0.000 1.043 412 V CA -0.409 61.998 62.300 0.178 0.000 0.888 412 V CB 2.226 34.196 31.823 0.245 0.000 0.995 412 V HN 0.935 nan 8.190 nan 0.000 0.429 413 T N 2.829 117.451 114.554 0.113 0.000 2.898 413 T HA 0.191 4.541 4.350 0.000 0.000 0.301 413 T C -0.348 174.403 174.700 0.084 0.000 1.049 413 T CA 0.041 62.171 62.100 0.050 0.000 1.095 413 T CB 0.406 69.302 68.868 0.047 0.000 0.976 413 T HN 0.878 nan 8.240 nan 0.000 0.539 414 C N 5.414 124.693 119.300 -0.034 0.000 2.455 414 C HA 0.677 5.137 4.460 0.000 0.000 0.321 414 C C -0.894 174.115 174.990 0.032 0.000 1.102 414 C CA -0.556 58.449 59.018 -0.021 0.000 1.413 414 C CB -1.047 26.443 27.740 -0.417 0.000 1.952 414 C HN 0.637 nan 8.230 nan 0.000 0.428 415 V N 9.148 129.128 119.914 0.109 0.000 2.320 415 V HA 0.320 4.440 4.120 0.000 0.000 0.268 415 V C -1.736 174.451 176.094 0.156 0.000 1.021 415 V CA -0.971 61.397 62.300 0.113 0.000 0.813 415 V CB 1.372 33.258 31.823 0.106 0.000 1.054 415 V HN 0.647 nan 8.190 nan 0.000 0.444 416 P HA -0.104 nan 4.420 nan 0.000 0.222 416 P C 1.791 179.240 177.300 0.249 0.000 1.147 416 P CA 1.353 64.618 63.100 0.276 0.000 0.790 416 P CB 0.272 32.142 31.700 0.284 0.000 0.780 417 S N -1.099 114.697 115.700 0.160 0.000 2.406 417 S HA -0.116 4.354 4.470 0.000 0.000 0.228 417 S C 1.119 175.754 174.600 0.059 0.000 1.020 417 S CA 1.498 59.756 58.200 0.097 0.000 0.965 417 S CB -0.887 62.367 63.200 0.090 0.000 0.798 417 S HN 0.086 nan 8.310 nan 0.000 0.488 418 D N 0.024 120.475 120.400 0.083 0.000 2.520 418 D HA 0.283 4.923 4.640 0.000 0.000 0.223 418 D C -0.328 176.024 176.300 0.087 0.000 1.186 418 D CA -0.009 54.033 54.000 0.070 0.000 0.821 418 D CB 1.063 41.908 40.800 0.075 0.000 1.072 418 D HN 0.313 nan 8.370 nan 0.000 0.518 419 S N 0.591 116.360 115.700 0.115 0.000 2.566 419 S HA 0.322 4.792 4.470 0.000 0.000 0.324 419 S C -2.032 172.657 174.600 0.148 0.000 1.081 419 S CA -1.827 56.452 58.200 0.131 0.000 1.105 419 S CB 1.212 64.504 63.200 0.152 0.000 0.981 419 S HN -0.252 nan 8.310 nan 0.000 0.464 420 P HA -0.101 nan 4.420 nan 0.000 0.215 420 P C 0.870 178.269 177.300 0.164 0.000 1.153 420 P CA 1.088 64.259 63.100 0.119 0.000 0.853 420 P CB 0.129 31.862 31.700 0.054 0.000 0.788 421 D N -0.342 120.130 120.400 0.119 0.000 2.104 421 D HA -0.168 4.472 4.640 0.000 0.000 0.194 421 D C 1.369 177.732 176.300 0.104 0.000 0.994 421 D CA 1.257 55.310 54.000 0.088 0.000 0.830 421 D CB -0.624 40.212 40.800 0.060 0.000 0.959 421 D HN 0.198 nan 8.370 nan 0.000 0.452 422 D N 0.247 120.752 120.400 0.175 0.000 2.117 422 D HA -0.130 4.510 4.640 0.000 0.000 0.197 422 D C 1.843 178.285 176.300 0.236 0.000 0.987 422 D CA 0.349 54.502 54.000 0.256 0.000 0.829 422 D CB -0.649 40.331 40.800 0.300 0.000 0.961 422 D HN 0.176 nan 8.370 nan 0.000 0.460 423 F N 1.466 121.474 119.950 0.097 0.000 2.126 423 F HA -0.224 4.303 4.527 0.000 0.000 0.299 423 F C 2.145 177.978 175.800 0.054 0.000 1.096 423 F CA 1.103 59.148 58.000 0.075 0.000 1.255 423 F CB -0.170 38.863 39.000 0.055 0.000 0.997 423 F HN -0.206 nan 8.300 nan 0.000 0.479 424 V N -0.398 119.573 119.914 0.096 0.000 2.358 424 V HA -0.269 3.851 4.120 0.000 0.000 0.246 424 V C 2.267 178.307 176.094 -0.091 0.000 1.047 424 V CA 2.289 64.581 62.300 -0.013 0.000 1.035 424 V CB -1.062 30.802 31.823 0.068 0.000 0.658 424 V HN 0.414 nan 8.190 nan 0.000 0.452 425 T N -0.560 113.948 114.554 -0.077 0.000 2.737 425 T HA -0.185 4.165 4.350 0.000 0.000 0.265 425 T C 1.989 176.628 174.700 -0.101 0.000 1.038 425 T CA 1.976 63.988 62.100 -0.148 0.000 1.144 425 T CB -0.441 68.250 68.868 -0.296 0.000 0.866 425 T HN 0.505 nan 8.240 nan 0.000 0.434 426 T N 1.693 116.241 114.554 -0.010 0.000 2.624 426 T HA -0.188 4.162 4.350 0.000 0.000 0.268 426 T C 2.037 176.669 174.700 -0.114 0.000 1.041 426 T CA 1.583 63.679 62.100 -0.007 0.000 1.159 426 T CB -0.257 68.598 68.868 -0.022 0.000 0.863 426 T HN 0.326 nan 8.240 nan 0.000 0.434 427 R N 0.614 120.969 120.500 -0.243 0.000 2.091 427 R HA -0.140 4.200 4.340 0.000 0.000 0.238 427 R C 2.044 178.281 176.300 -0.104 0.000 1.136 427 R CA 1.951 57.910 56.100 -0.236 0.000 0.959 427 R CB -0.280 29.806 30.300 -0.356 0.000 0.856 427 R HN 0.328 nan 8.270 nan 0.000 0.437 428 D N 0.098 120.446 120.400 -0.088 0.000 2.097 428 D HA -0.139 4.501 4.640 0.000 0.000 0.195 428 D C 1.861 178.179 176.300 0.031 0.000 0.989 428 D CA 1.191 55.182 54.000 -0.015 0.000 0.827 428 D CB -0.030 40.739 40.800 -0.051 0.000 0.966 428 D HN 0.194 nan 8.370 nan 0.000 0.456 429 L N 0.244 121.415 121.223 -0.086 0.000 2.046 429 L HA -0.158 4.182 4.340 0.000 0.000 0.208 429 L C 2.416 179.332 176.870 0.076 0.000 1.077 429 L CA 1.147 55.972 54.840 -0.026 0.000 0.747 429 L CB -0.434 41.602 42.059 -0.039 0.000 0.896 429 L HN 0.024 nan 8.230 nan 0.000 0.432 430 A N -0.348 122.490 122.820 0.030 0.000 1.972 430 A HA -0.203 4.117 4.320 0.000 0.000 0.219 430 A C 2.125 179.731 177.584 0.037 0.000 1.169 430 A CA 1.708 53.760 52.037 0.026 0.000 0.635 430 A CB -0.541 18.455 19.000 -0.008 0.000 0.810 430 A HN 0.460 nan 8.150 nan 0.000 0.446 431 N N -0.556 118.174 118.700 0.049 0.000 2.207 431 N HA -0.033 4.707 4.740 0.000 0.000 0.182 431 N C 0.132 175.687 175.510 0.076 0.000 1.020 431 N CA 0.924 54.003 53.050 0.049 0.000 0.858 431 N CB 0.045 38.554 38.487 0.038 0.000 0.991 431 N HN 0.406 nan 8.380 nan 0.000 0.427 432 K N 0.564 121.062 120.400 0.164 0.000 3.163 432 K HA 0.226 4.546 4.320 0.000 0.000 0.186 432 K C -1.954 174.802 176.600 0.260 0.000 1.111 432 K CA -1.233 55.157 56.287 0.172 0.000 0.918 432 K CB 1.778 34.348 32.500 0.117 0.000 1.059 432 K HN 0.086 nan 8.250 nan 0.000 0.558 433 P HA -0.178 nan 4.420 nan 0.000 0.217 433 P C 0.539 177.890 177.300 0.085 0.000 1.150 433 P CA 1.339 64.516 63.100 0.127 0.000 0.832 433 P CB 0.455 32.162 31.700 0.012 0.000 0.787 434 E N -0.796 119.433 120.200 0.047 0.000 2.058 434 E HA -0.216 4.134 4.350 0.000 0.000 0.194 434 E C 2.177 178.793 176.600 0.026 0.000 0.997 434 E CA 1.145 57.556 56.400 0.018 0.000 0.801 434 E CB -1.163 28.544 29.700 0.012 0.000 0.746 434 E HN 0.289 nan 8.360 nan 0.000 0.450 435 Y N -0.350 119.883 120.300 -0.110 0.000 2.224 435 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 435 Y C 1.275 177.005 175.900 -0.283 0.000 1.146 435 Y CA 1.504 59.456 58.100 -0.247 0.000 1.182 435 Y CB -0.106 38.108 38.460 -0.409 0.000 0.983 435 Y HN 0.099 nan 8.280 nan 0.000 0.524 436 Y N -0.267 120.030 120.300 -0.007 0.000 2.466 436 Y HA 0.262 4.812 4.550 0.000 0.000 0.272 436 Y C 1.688 177.570 175.900 -0.030 0.000 1.169 436 Y CA 0.206 58.271 58.100 -0.058 0.000 1.285 436 Y CB 0.092 38.595 38.460 0.071 0.000 1.078 436 Y HN 0.185 nan 8.280 nan 0.000 0.523 437 G N 1.828 110.668 108.800 0.067 0.000 2.256 437 G HA2 -0.285 3.675 3.960 0.000 0.000 0.272 437 G HA3 -0.285 3.675 3.960 0.000 0.000 0.272 437 G C -0.073 174.874 174.900 0.077 0.000 1.076 437 G CA 0.545 45.673 45.100 0.046 0.000 0.882 437 G HN 0.526 nan 8.290 nan 0.000 0.497 438 I N -5.176 115.408 120.570 0.022 0.000 3.445 438 I HA 0.961 5.131 4.170 0.000 0.000 0.303 438 I C -0.398 175.423 176.117 -0.493 0.000 1.129 438 I CA -1.631 59.591 61.300 -0.130 0.000 0.989 438 I CB 1.569 39.673 38.000 0.173 0.000 1.314 438 I HN -0.105 nan 8.210 nan 0.000 0.488 439 E N 1.220 120.794 120.200 -1.044 0.000 2.191 439 E HA 0.253 4.603 4.350 0.000 0.000 0.274 439 E C -0.209 176.123 176.600 -0.446 0.000 0.948 439 E CA -0.638 55.220 56.400 -0.904 0.000 0.802 439 E CB 2.328 31.115 29.700 -1.521 0.000 1.137 439 E HN 0.586 nan 8.360 nan 0.000 0.397 440 K N 1.720 121.977 120.400 -0.239 0.000 2.152 440 K HA -0.168 4.152 4.320 0.000 0.000 0.206 440 K C 0.689 177.266 176.600 -0.038 0.000 1.048 440 K CA 1.323 57.556 56.287 -0.090 0.000 0.933 440 K CB 0.257 32.721 32.500 -0.061 0.000 0.721 440 K HN 0.384 nan 8.250 nan 0.000 0.447 441 D N -0.243 120.117 120.400 -0.066 0.000 2.144 441 D HA -0.180 4.460 4.640 0.000 0.000 0.200 441 D C 1.663 178.080 176.300 0.196 0.000 0.978 441 D CA 0.820 54.850 54.000 0.050 0.000 0.833 441 D CB -0.209 40.626 40.800 0.058 0.000 0.961 441 D HN 0.339 nan 8.370 nan 0.000 0.470 442 W N 1.424 122.731 121.300 0.011 0.000 2.350 442 W HA -0.027 4.633 4.660 0.000 0.000 0.289 442 W C 1.111 177.631 176.519 0.000 0.000 1.215 442 W CA -0.032 57.316 57.345 0.005 0.000 1.236 442 W CB -1.094 28.372 29.460 0.009 0.000 1.130 442 W HN -0.214 nan 8.180 nan 0.000 0.541 443 V N 2.980 123.031 119.914 0.227 0.000 2.372 443 V HA 0.150 4.270 4.120 0.000 0.000 0.261 443 V C 0.048 176.195 176.094 0.087 0.000 1.055 443 V CA -0.536 61.843 62.300 0.131 0.000 0.930 443 V CB 0.409 32.295 31.823 0.104 0.000 1.031 443 V HN -0.029 nan 8.190 nan 0.000 0.479 444 Q N 4.585 124.427 119.800 0.070 0.000 2.281 444 Q HA 0.227 4.567 4.340 0.000 0.000 0.267 444 Q C 1.010 177.041 176.000 0.052 0.000 1.053 444 Q CA 0.988 56.825 55.803 0.058 0.000 0.905 444 Q CB 1.245 30.011 28.738 0.046 0.000 1.195 444 Q HN 0.958 nan 8.270 nan 0.000 0.398 445 T N -0.654 113.931 114.554 0.051 0.000 3.001 445 T HA 0.196 4.546 4.350 0.000 0.000 0.251 445 T C -0.239 174.501 174.700 0.067 0.000 1.040 445 T CA -0.267 61.864 62.100 0.051 0.000 0.985 445 T CB 0.219 69.108 68.868 0.036 0.000 1.011 445 T HN 0.407 nan 8.240 nan 0.000 0.509 446 D N 1.865 122.303 120.400 0.062 0.000 2.336 446 D HA 0.420 5.060 4.640 0.000 0.000 0.249 446 D C -0.641 175.703 176.300 0.072 0.000 1.213 446 D CA -0.212 53.827 54.000 0.064 0.000 0.870 446 D CB 0.489 41.320 40.800 0.052 0.000 1.076 446 D HN 0.426 nan 8.370 nan 0.000 0.483 447 I N 3.054 123.676 120.570 0.086 0.000 2.330 447 I HA 0.179 4.349 4.170 0.000 0.000 0.289 447 I C 0.072 176.236 176.117 0.078 0.000 1.001 447 I CA -1.152 60.205 61.300 0.096 0.000 1.193 447 I CB 1.426 39.507 38.000 0.134 0.000 1.345 447 I HN 0.078 nan 8.210 nan 0.000 0.461 448 V N 4.675 124.631 119.914 0.070 0.000 2.465 448 V HA 0.530 4.650 4.120 0.000 0.000 0.279 448 V C -2.442 173.687 176.094 0.058 0.000 1.045 448 V CA -2.222 60.113 62.300 0.057 0.000 0.938 448 V CB 0.382 32.234 31.823 0.048 0.000 0.986 448 V HN 0.479 nan 8.190 nan 0.000 0.467 449 P HA 0.302 nan 4.420 nan 0.000 0.271 449 P C 0.267 177.589 177.300 0.037 0.000 1.216 449 P CA -0.129 62.997 63.100 0.043 0.000 0.771 449 P CB 0.730 32.454 31.700 0.040 0.000 0.864 450 I N 1.817 122.415 120.570 0.046 0.000 3.565 450 I HA 0.093 4.263 4.170 0.000 0.000 0.287 450 I C 0.506 176.643 176.117 0.032 0.000 1.193 450 I CA 0.779 62.105 61.300 0.042 0.000 1.402 450 I CB 0.003 38.064 38.000 0.102 0.000 1.284 450 I HN 0.044 nan 8.210 nan 0.000 0.454 451 V N 0.993 120.934 119.914 0.044 0.000 2.531 451 V HA 0.309 4.429 4.120 0.000 0.000 0.301 451 V C -0.679 175.442 176.094 0.045 0.000 1.034 451 V CA -0.785 61.542 62.300 0.045 0.000 0.865 451 V CB 1.970 33.817 31.823 0.039 0.000 0.995 451 V HN 0.251 nan 8.190 nan 0.000 0.424 452 H N 2.922 121.981 119.070 -0.018 0.000 2.580 452 H HA 0.651 5.207 4.556 0.000 0.000 0.322 452 H C 0.213 175.520 175.328 -0.035 0.000 1.082 452 H CA 0.281 56.313 56.048 -0.027 0.000 1.383 452 H CB 1.194 30.935 29.762 -0.035 0.000 1.450 452 H HN 0.859 nan 8.280 nan 0.000 0.505 453 T N 1.534 115.931 114.554 -0.262 0.000 2.893 453 T HA 0.218 4.568 4.350 0.000 0.000 0.291 453 T C 0.739 175.314 174.700 -0.208 0.000 1.028 453 T CA -0.992 61.026 62.100 -0.137 0.000 0.995 453 T CB 1.877 70.677 68.868 -0.114 0.000 1.051 453 T HN 0.662 nan 8.240 nan 0.000 0.470 454 E N 1.356 121.493 120.200 -0.106 0.000 2.017 454 E HA -0.148 4.202 4.350 0.000 0.000 0.193 454 E C 1.771 178.217 176.600 -0.257 0.000 0.997 454 E CA 1.107 57.442 56.400 -0.108 0.000 0.804 454 E CB -0.095 29.549 29.700 -0.093 0.000 0.757 454 E HN 0.740 nan 8.360 nan 0.000 0.448 455 K N -0.273 119.878 120.400 -0.415 0.000 2.148 455 K HA -0.126 4.194 4.320 0.000 0.000 0.204 455 K C 1.020 177.139 176.600 -0.801 0.000 1.050 455 K CA 1.125 57.019 56.287 -0.654 0.000 0.942 455 K CB 0.136 32.046 32.500 -0.983 0.000 0.724 455 K HN 0.101 nan 8.250 nan 0.000 0.446 456 Y N -1.006 119.008 120.300 -0.478 0.000 2.527 456 Y HA 0.309 4.859 4.550 0.000 0.000 0.247 456 Y C 0.863 176.380 175.900 -0.637 0.000 1.138 456 Y CA -0.136 57.486 58.100 -0.798 0.000 1.228 456 Y CB 0.796 38.993 38.460 -0.438 0.000 1.252 456 Y HN 0.216 nan 8.280 nan 0.000 0.531 457 G N 0.840 109.398 108.800 -0.404 0.000 2.553 457 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 457 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 457 G C 0.265 174.911 174.900 -0.425 0.000 1.277 457 G CA 0.388 45.240 45.100 -0.414 0.000 0.910 457 G HN 0.187 nan 8.290 nan 0.000 0.576 458 D N 0.705 120.951 120.400 -0.257 0.000 2.271 458 D HA 0.163 4.803 4.640 0.000 0.000 0.206 458 D C 1.201 177.470 176.300 -0.051 0.000 0.967 458 D CA 1.076 54.994 54.000 -0.137 0.000 0.867 458 D CB 0.162 40.949 40.800 -0.021 0.000 0.960 458 D HN 0.427 nan 8.370 nan 0.000 0.509 459 K N 0.672 121.050 120.400 -0.036 0.000 2.679 459 K HA 0.183 4.503 4.320 0.000 0.000 0.188 459 K C 0.761 177.346 176.600 -0.025 0.000 1.055 459 K CA -0.188 56.091 56.287 -0.015 0.000 1.006 459 K CB 1.045 33.543 32.500 -0.003 0.000 1.317 459 K HN 0.077 nan 8.250 nan 0.000 0.584 460 C N -0.694 118.597 119.300 -0.015 0.000 2.419 460 C HA -0.031 4.429 4.460 0.000 0.000 0.281 460 C C 2.399 177.346 174.990 -0.071 0.000 1.336 460 C CA 0.905 59.922 59.018 -0.002 0.000 1.770 460 C CB -0.672 27.100 27.740 0.053 0.000 1.929 460 C HN 0.702 nan 8.230 nan 0.000 0.509 461 A N 1.023 123.779 122.820 -0.105 0.000 1.898 461 A HA -0.151 4.170 4.320 0.000 0.000 0.216 461 A C 2.317 179.630 177.584 -0.452 0.000 1.181 461 A CA 1.778 53.703 52.037 -0.188 0.000 0.620 461 A CB -0.884 18.059 19.000 -0.094 0.000 0.819 461 A HN 0.756 nan 8.150 nan 0.000 0.442 462 E N -1.254 118.595 120.200 -0.585 0.000 2.085 462 E HA -0.219 4.131 4.350 0.000 0.000 0.194 462 E C 1.756 178.143 176.600 -0.355 0.000 0.994 462 E CA 1.451 57.369 56.400 -0.803 0.000 0.801 462 E CB -0.272 29.160 29.700 -0.447 0.000 0.743 462 E HN 0.621 nan 8.360 nan 0.000 0.453 463 F N 0.776 120.558 119.950 -0.279 0.000 2.113 463 F HA -0.125 4.402 4.527 0.000 0.000 0.297 463 F C 1.852 177.534 175.800 -0.196 0.000 1.103 463 F CA 1.261 59.158 58.000 -0.171 0.000 1.248 463 F CB -0.028 38.919 39.000 -0.089 0.000 0.999 463 F HN -0.003 nan 8.300 nan 0.000 0.475 464 L N -0.706 120.461 121.223 -0.093 0.000 2.109 464 L HA -0.169 4.171 4.340 0.000 0.000 0.207 464 L C 2.298 179.054 176.870 -0.190 0.000 1.086 464 L CA 0.586 55.314 54.840 -0.186 0.000 0.760 464 L CB -0.641 41.283 42.059 -0.224 0.000 0.910 464 L HN 0.010 nan 8.230 nan 0.000 0.437 465 V N 0.148 119.950 119.914 -0.186 0.000 2.427 465 V HA -0.236 3.884 4.120 0.000 0.000 0.248 465 V C 2.052 178.086 176.094 -0.099 0.000 1.051 465 V CA 1.657 63.902 62.300 -0.092 0.000 1.048 465 V CB -0.568 31.257 31.823 0.003 0.000 0.666 465 V HN 0.511 nan 8.190 nan 0.000 0.456 466 N N -0.203 118.386 118.700 -0.185 0.000 2.376 466 N HA -0.100 4.640 4.740 0.000 0.000 0.177 466 N C 1.546 176.904 175.510 -0.252 0.000 1.024 466 N CA 1.138 54.077 53.050 -0.184 0.000 0.893 466 N CB -0.187 38.184 38.487 -0.192 0.000 0.980 466 N HN 0.463 nan 8.380 nan 0.000 0.439 467 D N 0.143 120.313 120.400 -0.383 0.000 2.305 467 D HA 0.103 4.743 4.640 0.000 0.000 0.206 467 D C 1.403 177.598 176.300 -0.174 0.000 0.974 467 D CA 0.325 54.103 54.000 -0.370 0.000 0.871 467 D CB 0.283 40.719 40.800 -0.608 0.000 0.947 467 D HN 0.134 nan 8.370 nan 0.000 0.516 468 L N -0.083 121.060 121.223 -0.135 0.000 2.640 468 L HA 0.246 4.586 4.340 0.000 0.000 0.230 468 L C 0.101 176.942 176.870 -0.050 0.000 1.123 468 L CA -0.072 54.727 54.840 -0.069 0.000 0.900 468 L CB 0.015 42.043 42.059 -0.052 0.000 1.146 468 L HN -0.156 nan 8.230 nan 0.000 0.484 469 K N 1.533 121.896 120.400 -0.061 0.000 3.974 469 K HA -0.172 4.148 4.320 0.000 0.000 0.280 469 K C -0.597 175.995 176.600 -0.013 0.000 0.949 469 K CA 0.544 56.809 56.287 -0.036 0.000 0.817 469 K CB -1.650 30.831 32.500 -0.031 0.000 1.535 469 K HN 0.281 nan 8.250 nan 0.000 0.444 470 I N 1.843 122.412 120.570 -0.001 0.000 2.328 470 I HA 0.052 4.222 4.170 0.000 0.000 0.287 470 I C 1.417 177.554 176.117 0.032 0.000 1.012 470 I CA -0.279 61.032 61.300 0.017 0.000 1.195 470 I CB 1.230 39.246 38.000 0.026 0.000 1.350 470 I HN 0.289 nan 8.210 nan 0.000 0.464 471 Q N 2.804 122.617 119.800 0.021 0.000 2.352 471 Q HA 0.194 4.534 4.340 0.000 0.000 0.212 471 Q C 0.414 176.424 176.000 0.017 0.000 0.888 471 Q CA 0.176 55.990 55.803 0.019 0.000 0.934 471 Q CB 1.017 29.760 28.738 0.009 0.000 1.093 471 Q HN 0.646 nan 8.270 nan 0.000 0.523 472 S N -0.414 115.297 115.700 0.017 0.000 2.541 472 S HA 0.333 4.803 4.470 0.000 0.000 0.271 472 S C -2.427 172.182 174.600 0.016 0.000 1.133 472 S CA -1.494 56.715 58.200 0.014 0.000 0.876 472 S CB 1.377 64.583 63.200 0.010 0.000 1.105 472 S HN -0.247 nan 8.310 nan 0.000 0.470 473 P HA 0.080 nan 4.420 nan 0.000 0.228 473 P C 0.409 177.714 177.300 0.008 0.000 1.151 473 P CA 0.794 63.897 63.100 0.005 0.000 0.770 473 P CB 0.122 31.817 31.700 -0.008 0.000 0.786 474 K N -0.458 119.950 120.400 0.013 0.000 2.410 474 K HA 0.014 4.334 4.320 0.000 0.000 0.200 474 K C 0.263 176.869 176.600 0.010 0.000 1.023 474 K CA -0.012 56.282 56.287 0.012 0.000 1.149 474 K CB -0.005 32.504 32.500 0.015 0.000 0.859 474 K HN -0.125 nan 8.250 nan 0.000 0.514 475 D N 0.911 121.318 120.400 0.011 0.000 2.896 475 D HA 0.005 4.645 4.640 0.000 0.000 0.240 475 D C 0.928 177.234 176.300 0.011 0.000 1.193 475 D CA -0.019 53.987 54.000 0.010 0.000 0.983 475 D CB 0.352 41.158 40.800 0.011 0.000 1.074 475 D HN 0.184 nan 8.370 nan 0.000 0.496 476 S N -0.637 115.069 115.700 0.009 0.000 2.402 476 S HA -0.208 4.262 4.470 0.000 0.000 0.233 476 S C 2.070 176.675 174.600 0.009 0.000 1.030 476 S CA 1.181 59.386 58.200 0.009 0.000 1.003 476 S CB -0.539 62.665 63.200 0.007 0.000 0.813 476 S HN 0.238 nan 8.310 nan 0.000 0.477 477 V N 2.423 122.341 119.914 0.008 0.000 2.215 477 V HA -0.251 3.869 4.120 0.000 0.000 0.249 477 V C 2.967 179.067 176.094 0.009 0.000 1.054 477 V CA 2.149 64.453 62.300 0.007 0.000 1.012 477 V CB -1.120 30.707 31.823 0.006 0.000 0.639 477 V HN 0.492 nan 8.190 nan 0.000 0.448 478 Q N -0.506 119.299 119.800 0.008 0.000 2.187 478 Q HA 0.065 4.405 4.340 0.000 0.000 0.199 478 Q C 2.286 178.291 176.000 0.008 0.000 0.957 478 Q CA 1.043 56.850 55.803 0.006 0.000 0.857 478 Q CB -0.334 28.404 28.738 0.001 0.000 0.929 478 Q HN 0.587 nan 8.270 nan 0.000 0.453 479 L N 0.508 121.739 121.223 0.013 0.000 2.046 479 L HA -0.178 4.162 4.340 0.000 0.000 0.208 479 L C 2.454 179.335 176.870 0.019 0.000 1.077 479 L CA 1.179 56.031 54.840 0.019 0.000 0.747 479 L CB -0.574 41.498 42.059 0.022 0.000 0.896 479 L HN 0.155 nan 8.230 nan 0.000 0.432 480 A N -0.074 122.755 122.820 0.015 0.000 1.902 480 A HA -0.262 4.058 4.320 0.000 0.000 0.217 480 A C 2.052 179.646 177.584 0.017 0.000 1.181 480 A CA 2.109 54.154 52.037 0.013 0.000 0.623 480 A CB -0.678 18.326 19.000 0.008 0.000 0.818 480 A HN 0.446 nan 8.150 nan 0.000 0.443 481 N N 0.272 118.982 118.700 0.017 0.000 2.120 481 N HA -0.096 4.644 4.740 0.000 0.000 0.188 481 N C 1.756 177.280 175.510 0.024 0.000 1.024 481 N CA 1.887 54.950 53.050 0.022 0.000 0.852 481 N CB -0.412 38.086 38.487 0.019 0.000 1.003 481 N HN 0.379 nan 8.380 nan 0.000 0.424 482 A N 0.672 123.499 122.820 0.010 0.000 1.897 482 A HA -0.115 4.205 4.320 0.000 0.000 0.215 482 A C 2.118 179.712 177.584 0.017 0.000 1.181 482 A CA 1.714 53.746 52.037 -0.008 0.000 0.620 482 A CB -0.613 18.374 19.000 -0.022 0.000 0.821 482 A HN 0.468 nan 8.150 nan 0.000 0.443 483 K N -0.215 120.207 120.400 0.036 0.000 2.074 483 K HA -0.252 4.068 4.320 0.000 0.000 0.209 483 K C 1.871 178.524 176.600 0.089 0.000 1.048 483 K CA 1.997 58.320 56.287 0.061 0.000 0.926 483 K CB -0.154 32.373 32.500 0.045 0.000 0.713 483 K HN 0.327 nan 8.250 nan 0.000 0.444 484 E N 0.857 121.098 120.200 0.069 0.000 2.028 484 E HA -0.096 4.254 4.350 0.000 0.000 0.191 484 E C 1.960 178.653 176.600 0.155 0.000 0.988 484 E CA 1.461 57.915 56.400 0.090 0.000 0.799 484 E CB -0.269 29.466 29.700 0.058 0.000 0.755 484 E HN 0.387 nan 8.360 nan 0.000 0.447 485 L N -0.131 121.170 121.223 0.130 0.000 2.083 485 L HA -0.165 4.175 4.340 0.000 0.000 0.209 485 L C 2.415 179.421 176.870 0.226 0.000 1.083 485 L CA 1.212 56.162 54.840 0.182 0.000 0.752 485 L CB -0.500 41.642 42.059 0.138 0.000 0.899 485 L HN 0.172 nan 8.230 nan 0.000 0.433 486 A N -0.977 121.926 122.820 0.138 0.000 1.897 486 A HA -0.254 4.066 4.320 0.000 0.000 0.215 486 A C 2.178 179.875 177.584 0.189 0.000 1.181 486 A CA 1.222 53.341 52.037 0.136 0.000 0.620 486 A CB -0.793 18.246 19.000 0.065 0.000 0.821 486 A HN 0.441 nan 8.150 nan 0.000 0.443 487 Y N 0.646 121.002 120.300 0.092 0.000 2.181 487 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 487 Y C 2.263 178.245 175.900 0.138 0.000 1.146 487 Y CA 2.059 60.209 58.100 0.083 0.000 1.164 487 Y CB 0.084 38.563 38.460 0.032 0.000 0.982 487 Y HN 0.113 nan 8.280 nan 0.000 0.515 488 K N 0.248 120.858 120.400 0.350 0.000 1.984 488 K HA -0.146 4.174 4.320 0.000 0.000 0.209 488 K C 1.957 178.760 176.600 0.337 0.000 1.046 488 K CA 1.496 58.013 56.287 0.383 0.000 0.934 488 K CB -0.520 32.183 32.500 0.337 0.000 0.717 488 K HN 0.363 nan 8.250 nan 0.000 0.438 489 E N 0.233 120.591 120.200 0.264 0.000 2.077 489 E HA -0.110 4.240 4.350 0.000 0.000 0.193 489 E C 2.108 178.778 176.600 0.117 0.000 0.989 489 E CA 1.187 57.696 56.400 0.181 0.000 0.800 489 E CB -0.371 29.433 29.700 0.174 0.000 0.746 489 E HN 0.439 nan 8.360 nan 0.000 0.452 490 G N 0.736 109.597 108.800 0.102 0.000 2.491 490 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 490 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 490 G C 1.511 176.392 174.900 -0.031 0.000 1.180 490 G CA 0.886 46.000 45.100 0.024 0.000 0.774 490 G HN 0.281 nan 8.290 nan 0.000 0.562 491 F N 0.033 119.824 119.950 -0.266 0.000 2.113 491 F HA 0.064 4.591 4.527 0.000 0.000 0.297 491 F C 2.447 178.045 175.800 -0.336 0.000 1.103 491 F CA 1.155 58.907 58.000 -0.414 0.000 1.248 491 F CB -0.095 38.489 39.000 -0.693 0.000 0.999 491 F HN 0.165 nan 8.300 nan 0.000 0.475 492 Y N -0.397 119.873 120.300 -0.051 0.000 2.347 492 Y HA 0.068 4.618 4.550 0.000 0.000 0.294 492 Y C 1.673 177.497 175.900 -0.126 0.000 1.117 492 Y CA 1.039 59.064 58.100 -0.125 0.000 1.184 492 Y CB -0.395 38.087 38.460 0.036 0.000 1.047 492 Y HN 0.031 nan 8.280 nan 0.000 0.546 493 N N -0.301 118.436 118.700 0.063 0.000 2.235 493 N HA 0.167 4.907 4.740 0.000 0.000 0.231 493 N C 0.306 175.807 175.510 -0.015 0.000 1.177 493 N CA 0.222 53.277 53.050 0.008 0.000 0.874 493 N CB 0.847 39.333 38.487 -0.002 0.000 1.097 493 N HN 0.128 nan 8.380 nan 0.000 0.518 494 G N -0.082 108.693 108.800 -0.041 0.000 2.377 494 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 494 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 494 G C -0.433 174.448 174.900 -0.031 0.000 1.150 494 G CA 0.105 45.189 45.100 -0.027 0.000 0.847 494 G HN -0.096 nan 8.290 nan 0.000 0.501 495 T N 3.795 118.358 114.554 0.014 0.000 2.824 495 T HA 0.351 4.701 4.350 0.000 0.000 0.282 495 T C 0.378 175.088 174.700 0.017 0.000 0.993 495 T CA -0.639 61.464 62.100 0.004 0.000 0.967 495 T CB 1.332 70.201 68.868 0.001 0.000 0.960 495 T HN 0.308 nan 8.240 nan 0.000 0.441 496 M N 3.622 123.222 119.600 0.000 0.000 2.252 496 M HA 0.166 4.646 4.480 0.000 0.000 0.348 496 M C 0.750 177.031 176.300 -0.031 0.000 1.334 496 M CA 0.017 55.312 55.300 -0.009 0.000 1.071 496 M CB -0.165 32.435 32.600 -0.000 0.000 1.763 496 M HN 0.609 nan 8.290 nan 0.000 0.452 497 L N 3.451 124.647 121.223 -0.045 0.000 2.640 497 L HA 0.393 4.733 4.340 0.000 0.000 0.230 497 L C 0.357 177.161 176.870 -0.110 0.000 1.123 497 L CA 0.140 54.950 54.840 -0.050 0.000 0.900 497 L CB 0.326 42.383 42.059 -0.004 0.000 1.146 497 L HN 0.598 nan 8.230 nan 0.000 0.484 498 I N -0.910 119.538 120.570 -0.203 0.000 2.918 498 I HA 0.671 4.841 4.170 0.000 0.000 0.301 498 I C -0.033 175.749 176.117 -0.558 0.000 1.312 498 I CA -0.122 60.979 61.300 -0.332 0.000 1.007 498 I CB 2.048 39.847 38.000 -0.334 0.000 1.281 498 I HN 0.085 nan 8.210 nan 0.000 0.440 499 G N 4.826 113.330 108.800 -0.494 0.000 2.660 499 G HA2 -0.230 3.730 3.960 0.000 0.000 0.247 499 G HA3 -0.230 3.730 3.960 0.000 0.000 0.247 499 G C 0.213 174.945 174.900 -0.279 0.000 1.328 499 G CA 0.177 45.001 45.100 -0.460 0.000 0.884 499 G HN 0.967 nan 8.290 nan 0.000 0.531 500 K N -1.090 119.135 120.400 -0.292 0.000 2.113 500 K HA -0.096 4.224 4.320 0.000 0.000 0.208 500 K C 1.429 177.691 176.600 -0.563 0.000 1.047 500 K CA 2.358 58.334 56.287 -0.517 0.000 0.928 500 K CB -0.227 31.780 32.500 -0.822 0.000 0.716 500 K HN 0.513 nan 8.250 nan 0.000 0.446 501 Y N 0.838 121.122 120.300 -0.028 0.000 2.658 501 Y HA 0.210 4.760 4.550 0.000 0.000 0.276 501 Y C -0.215 175.651 175.900 -0.057 0.000 1.167 501 Y CA -0.590 57.496 58.100 -0.023 0.000 1.230 501 Y CB 0.077 38.546 38.460 0.016 0.000 1.144 501 Y HN -0.120 nan 8.280 nan 0.000 0.529 502 K N 1.154 121.538 120.400 -0.027 0.000 2.473 502 K HA 0.141 4.461 4.320 0.000 0.000 0.277 502 K C 1.218 177.803 176.600 -0.025 0.000 1.052 502 K CA 1.490 57.743 56.287 -0.057 0.000 1.114 502 K CB -0.238 32.199 32.500 -0.105 0.000 0.869 502 K HN 0.669 nan 8.250 nan 0.000 0.481 503 G N 3.200 111.986 108.800 -0.024 0.000 2.213 503 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 503 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 503 G C -0.424 174.468 174.900 -0.013 0.000 0.992 503 G CA 0.114 45.199 45.100 -0.026 0.000 0.632 503 G HN 0.705 nan 8.290 nan 0.000 0.511 504 D N 1.539 121.946 120.400 0.011 0.000 2.304 504 D HA 0.484 5.124 4.640 0.000 0.000 0.247 504 D C 0.769 177.051 176.300 -0.031 0.000 1.089 504 D CA -0.219 53.783 54.000 0.002 0.000 0.910 504 D CB 0.686 41.507 40.800 0.035 0.000 1.199 504 D HN 0.036 nan 8.370 nan 0.000 0.426 505 K N 1.160 121.524 120.400 -0.060 0.000 2.485 505 K HA 0.023 4.343 4.320 0.000 0.000 0.277 505 K C 0.996 177.514 176.600 -0.136 0.000 0.990 505 K CA -0.086 56.142 56.287 -0.098 0.000 0.994 505 K CB 0.837 33.266 32.500 -0.118 0.000 0.906 505 K HN 0.179 nan 8.250 nan 0.000 0.488 506 V N 2.507 122.322 119.914 -0.165 0.000 2.332 506 V HA -0.264 3.856 4.120 0.000 0.000 0.248 506 V C 2.397 178.299 176.094 -0.319 0.000 1.055 506 V CA 1.955 64.144 62.300 -0.185 0.000 1.038 506 V CB -0.456 31.268 31.823 -0.164 0.000 0.651 506 V HN 0.827 nan 8.190 nan 0.000 0.450 507 E N -0.217 119.645 120.200 -0.564 0.000 2.147 507 E HA -0.287 4.063 4.350 0.000 0.000 0.199 507 E C 1.777 178.183 176.600 -0.322 0.000 1.005 507 E CA 1.774 57.723 56.400 -0.752 0.000 0.810 507 E CB -0.022 29.251 29.700 -0.712 0.000 0.736 507 E HN 0.655 nan 8.360 nan 0.000 0.460 508 D N -0.853 119.413 120.400 -0.223 0.000 2.216 508 D HA -0.008 4.632 4.640 0.000 0.000 0.208 508 D C 1.695 177.891 176.300 -0.174 0.000 0.960 508 D CA 0.949 54.857 54.000 -0.152 0.000 0.861 508 D CB -0.011 40.719 40.800 -0.116 0.000 0.985 508 D HN 0.224 nan 8.370 nan 0.000 0.493 509 A N 1.185 123.901 122.820 -0.173 0.000 1.968 509 A HA -0.128 4.192 4.320 0.000 0.000 0.217 509 A C 2.065 179.542 177.584 -0.178 0.000 1.169 509 A CA 1.087 52.990 52.037 -0.223 0.000 0.638 509 A CB -0.265 18.689 19.000 -0.076 0.000 0.812 509 A HN 0.072 nan 8.150 nan 0.000 0.446 510 K N 0.089 120.437 120.400 -0.087 0.000 2.009 510 K HA -0.129 4.191 4.320 0.000 0.000 0.210 510 K C -0.815 175.766 176.600 -0.031 0.000 1.049 510 K CA 1.798 58.078 56.287 -0.013 0.000 0.929 510 K CB -0.715 31.829 32.500 0.073 0.000 0.714 510 K HN 0.384 nan 8.250 nan 0.000 0.440 511 P HA -0.143 nan 4.420 nan 0.000 0.218 511 P C 0.384 177.637 177.300 -0.078 0.000 1.149 511 P CA 1.458 64.531 63.100 -0.046 0.000 0.817 511 P CB 0.049 31.727 31.700 -0.037 0.000 0.785 512 K N -0.273 120.020 120.400 -0.179 0.000 2.057 512 K HA -0.032 4.288 4.320 0.000 0.000 0.206 512 K C 2.149 178.692 176.600 -0.096 0.000 1.050 512 K CA 1.004 57.136 56.287 -0.257 0.000 0.935 512 K CB -0.708 31.359 32.500 -0.721 0.000 0.715 512 K HN -0.041 nan 8.250 nan 0.000 0.439 513 V N 2.090 121.972 119.914 -0.053 0.000 2.407 513 V HA -0.259 3.861 4.120 0.000 0.000 0.248 513 V C 2.371 178.520 176.094 0.092 0.000 1.055 513 V CA 1.643 64.061 62.300 0.196 0.000 1.049 513 V CB -0.385 31.585 31.823 0.244 0.000 0.662 513 V HN 0.332 nan 8.190 nan 0.000 0.455 514 K N -0.130 120.279 120.400 0.016 0.000 2.009 514 K HA -0.306 4.014 4.320 0.000 0.000 0.210 514 K C 2.317 178.912 176.600 -0.008 0.000 1.049 514 K CA 2.127 58.403 56.287 -0.019 0.000 0.929 514 K CB -0.198 32.289 32.500 -0.022 0.000 0.714 514 K HN 0.327 nan 8.250 nan 0.000 0.440 515 Q N 1.245 121.055 119.800 0.016 0.000 2.096 515 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 515 Q C 1.454 177.490 176.000 0.060 0.000 0.982 515 Q CA 2.213 58.035 55.803 0.033 0.000 0.850 515 Q CB -0.343 28.416 28.738 0.035 0.000 0.901 515 Q HN 0.379 nan 8.270 nan 0.000 0.422 516 D N -0.415 120.053 120.400 0.113 0.000 2.092 516 D HA -0.169 4.471 4.640 0.000 0.000 0.193 516 D C 1.916 178.266 176.300 0.083 0.000 0.994 516 D CA 1.206 55.308 54.000 0.170 0.000 0.828 516 D CB -0.318 40.687 40.800 0.342 0.000 0.963 516 D HN 0.277 nan 8.370 nan 0.000 0.450 517 L N 0.261 121.452 121.223 -0.054 0.000 2.042 517 L HA -0.163 4.177 4.340 0.000 0.000 0.210 517 L C 2.513 179.330 176.870 -0.089 0.000 1.076 517 L CA 0.770 55.477 54.840 -0.221 0.000 0.749 517 L CB -0.297 41.538 42.059 -0.372 0.000 0.893 517 L HN 0.040 nan 8.230 nan 0.000 0.432 518 I N -0.380 120.169 120.570 -0.034 0.000 2.202 518 I HA -0.286 3.884 4.170 0.000 0.000 0.242 518 I C 2.082 178.217 176.117 0.030 0.000 1.091 518 I CA 1.207 62.514 61.300 0.013 0.000 1.368 518 I CB -0.385 37.631 38.000 0.027 0.000 1.058 518 I HN 0.230 nan 8.210 nan 0.000 0.410 519 D N 0.880 121.303 120.400 0.039 0.000 2.133 519 D HA -0.208 4.432 4.640 0.000 0.000 0.195 519 D C 1.869 178.200 176.300 0.052 0.000 0.997 519 D CA 1.336 55.366 54.000 0.050 0.000 0.840 519 D CB -0.240 40.599 40.800 0.066 0.000 0.947 519 D HN 0.428 nan 8.370 nan 0.000 0.452 520 E N -0.709 119.523 120.200 0.054 0.000 2.489 520 E HA 0.210 4.560 4.350 0.000 0.000 0.193 520 E C 1.085 177.711 176.600 0.043 0.000 1.057 520 E CA 0.296 56.733 56.400 0.062 0.000 0.866 520 E CB 0.263 30.022 29.700 0.097 0.000 0.916 520 E HN 0.271 nan 8.360 nan 0.000 0.500 521 G N 1.266 110.083 108.800 0.028 0.000 2.160 521 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 521 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 521 G C 0.691 175.589 174.900 -0.004 0.000 1.008 521 G CA 0.379 45.492 45.100 0.022 0.000 0.724 521 G HN 0.302 nan 8.290 nan 0.000 0.514 522 L N -0.960 120.245 121.223 -0.030 0.000 2.477 522 L HA 0.617 4.957 4.340 0.000 0.000 0.220 522 L C 1.464 178.273 176.870 -0.102 0.000 1.106 522 L CA 0.987 55.783 54.840 -0.073 0.000 0.851 522 L CB 0.020 42.004 42.059 -0.126 0.000 0.994 522 L HN 0.614 nan 8.230 nan 0.000 0.462 523 A N -0.159 122.624 122.820 -0.062 0.000 2.588 523 A HA 0.784 5.104 4.320 0.000 0.000 0.290 523 A C -1.612 176.025 177.584 0.087 0.000 1.136 523 A CA -0.435 51.547 52.037 -0.090 0.000 0.681 523 A CB 1.431 20.311 19.000 -0.199 0.000 1.282 523 A HN 0.082 nan 8.150 nan 0.000 0.421 524 F N -2.219 117.684 119.950 -0.078 0.000 2.713 524 F HA 0.695 5.222 4.527 0.000 0.000 0.311 524 F C -1.120 174.689 175.800 0.014 0.000 1.141 524 F CA -1.212 56.767 58.000 -0.035 0.000 0.939 524 F CB 0.783 39.760 39.000 -0.038 0.000 1.325 524 F HN 0.408 nan 8.300 nan 0.000 0.453 525 V N 2.284 122.316 119.914 0.196 0.000 2.607 525 V HA 0.427 4.547 4.120 0.000 0.000 0.289 525 V C -1.130 175.138 176.094 0.291 0.000 1.053 525 V CA -0.305 62.074 62.300 0.132 0.000 0.996 525 V CB 1.198 33.077 31.823 0.093 0.000 0.995 525 V HN 0.900 nan 8.190 nan 0.000 0.476 526 Y N 4.636 124.969 120.300 0.054 0.000 2.348 526 Y HA 0.510 5.060 4.550 0.000 0.000 0.321 526 Y C -0.862 175.093 175.900 0.092 0.000 1.163 526 Y CA -1.040 57.112 58.100 0.087 0.000 1.070 526 Y CB 1.169 39.691 38.460 0.103 0.000 1.250 526 Y HN 0.659 nan 8.280 nan 0.000 0.425 527 N N 4.778 123.321 118.700 -0.262 0.000 2.483 527 N HA 0.488 5.228 4.740 0.000 0.000 0.285 527 N C -0.936 174.359 175.510 -0.358 0.000 1.210 527 N CA -0.801 52.074 53.050 -0.291 0.000 0.931 527 N CB 1.870 40.289 38.487 -0.113 0.000 1.220 527 N HN 0.865 nan 8.380 nan 0.000 0.542 528 E N -1.136 118.933 120.200 -0.218 0.000 2.447 528 E HA 0.705 5.055 4.350 0.000 0.000 0.258 528 E C -1.903 174.657 176.600 -0.067 0.000 0.916 528 E CA -1.576 54.742 56.400 -0.137 0.000 0.846 528 E CB -0.877 28.735 29.700 -0.146 0.000 1.517 528 E HN 0.518 nan 8.360 nan 0.000 0.418 529 P HA 0.000 nan 4.420 nan 0.000 0.216 529 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 529 P CB 0.000 31.681 31.700 -0.031 0.000 0.726