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 2odu_1_A DATA FIRST_RESID 303 DATA SEQUENCE ELQLRWQEYR ELVLLLLQWM RHHTAAFEEX RFPSSFEEIE ILWSQFLKFK DATA SEQUENCE EMELPAKEAD KNRSKGIYQS LEGAVQAGQL KVPPGYHPLD VEKEWGKLHV DATA SEQUENCE AILEREKQLR SEFERLECLQ RIVTKLQMEA GLCEEQLNQA DALLQSDVRL DATA SEQUENCE LAAGKVPQRA GEVERDLDKA DSMIRLLFND VQTLKDGRHP QGEQMYRRVY DATA SEQUENCE RLHKRLVAIR TEYNLRLK 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 303 E HA 0.000 nan 4.350 nan 0.000 0.291 303 E C 0.000 176.618 176.600 0.030 0.000 1.382 303 E CA 0.000 56.412 56.400 0.021 0.000 0.976 303 E CB 0.000 29.703 29.700 0.005 0.000 0.812 304 L N 0.447 121.676 121.223 0.011 0.000 1.989 304 L HA -0.202 4.141 4.340 0.005 0.000 0.211 304 L C 2.424 179.335 176.870 0.068 0.000 1.071 304 L CA 2.379 57.218 54.840 -0.002 0.000 0.749 304 L CB -0.193 41.833 42.059 -0.054 0.000 0.890 304 L HN 0.424 nan 8.230 nan 0.000 0.431 305 Q N -0.434 119.417 119.800 0.084 0.000 2.226 305 Q HA -0.221 4.122 4.340 0.005 0.000 0.204 305 Q C 1.851 177.963 176.000 0.187 0.000 0.975 305 Q CA 1.812 57.716 55.803 0.168 0.000 0.866 305 Q CB -0.234 28.571 28.738 0.112 0.000 0.915 305 Q HN 0.579 nan 8.270 nan 0.000 0.440 306 L N -0.467 120.830 121.223 0.124 0.000 2.068 306 L HA 0.002 4.345 4.340 0.005 0.000 0.204 306 L C 1.879 178.826 176.870 0.128 0.000 1.076 306 L CA 1.476 56.377 54.840 0.101 0.000 0.753 306 L CB -0.300 41.797 42.059 0.062 0.000 0.910 306 L HN -0.003 nan 8.230 nan 0.000 0.439 307 R N -0.970 119.613 120.500 0.138 0.000 2.083 307 R HA -0.251 4.092 4.340 0.005 0.000 0.237 307 R C 2.226 178.701 176.300 0.292 0.000 1.137 307 R CA 2.345 58.544 56.100 0.164 0.000 0.951 307 R CB -1.026 29.340 30.300 0.109 0.000 0.851 307 R HN 0.624 nan 8.270 nan 0.000 0.434 308 W N 1.950 123.279 121.300 0.048 0.000 2.302 308 W HA -0.340 4.322 4.660 0.004 0.000 0.320 308 W C 2.222 178.818 176.519 0.128 0.000 1.241 308 W CA 1.516 58.910 57.345 0.081 0.000 1.264 308 W CB -0.101 29.374 29.460 0.026 0.000 1.154 308 W HN 0.277 nan 8.180 nan 0.000 0.483 309 Q N 0.399 120.253 119.800 0.089 0.000 2.050 309 Q HA -0.271 4.072 4.340 0.005 0.000 0.202 309 Q C 2.075 178.062 176.000 -0.020 0.000 0.980 309 Q CA 2.173 57.935 55.803 -0.068 0.000 0.840 309 Q CB -0.346 28.384 28.738 -0.013 0.000 0.898 309 Q HN 0.381 nan 8.270 nan 0.000 0.424 310 E N -0.598 119.640 120.200 0.063 0.000 2.049 310 E HA -0.253 4.100 4.350 0.005 0.000 0.198 310 E C 1.748 178.393 176.600 0.074 0.000 1.007 310 E CA 1.638 58.075 56.400 0.062 0.000 0.809 310 E CB -0.303 29.451 29.700 0.091 0.000 0.749 310 E HN 0.423 nan 8.360 nan 0.000 0.450 311 Y N 1.197 121.522 120.300 0.042 0.000 2.114 311 Y HA -0.227 4.326 4.550 0.004 0.000 0.284 311 Y C 2.334 178.240 175.900 0.009 0.000 1.143 311 Y CA 1.784 59.930 58.100 0.076 0.000 1.135 311 Y CB -0.018 38.580 38.460 0.231 0.000 0.980 311 Y HN -0.168 nan 8.280 nan 0.000 0.499 312 R N 0.205 120.641 120.500 -0.106 0.000 2.073 312 R HA -0.150 4.193 4.340 0.005 0.000 0.234 312 R C 2.299 178.539 176.300 -0.100 0.000 1.134 312 R CA 1.726 57.717 56.100 -0.181 0.000 0.952 312 R CB -0.234 29.788 30.300 -0.463 0.000 0.850 312 R HN 0.412 nan 8.270 nan 0.000 0.433 313 E N 0.431 120.564 120.200 -0.111 0.000 2.058 313 E HA -0.229 4.124 4.350 0.005 0.000 0.194 313 E C 1.965 178.512 176.600 -0.089 0.000 0.997 313 E CA 1.042 57.398 56.400 -0.074 0.000 0.801 313 E CB -0.244 29.420 29.700 -0.059 0.000 0.746 313 E HN 0.146 nan 8.360 nan 0.000 0.450 314 L N 0.768 121.916 121.223 -0.125 0.000 2.046 314 L HA -0.125 4.218 4.340 0.005 0.000 0.208 314 L C 2.304 179.047 176.870 -0.212 0.000 1.077 314 L CA 1.257 56.007 54.840 -0.151 0.000 0.747 314 L CB -0.411 41.563 42.059 -0.141 0.000 0.896 314 L HN -0.092 nan 8.230 nan 0.000 0.432 315 V N -0.935 118.778 119.914 -0.336 0.000 2.591 315 V HA -0.201 3.922 4.120 0.005 0.000 0.249 315 V C 2.417 178.319 176.094 -0.319 0.000 1.053 315 V CA 1.303 63.358 62.300 -0.409 0.000 1.068 315 V CB -0.312 31.110 31.823 -0.669 0.000 0.689 315 V HN 0.460 nan 8.190 nan 0.000 0.462 316 L N -0.363 120.768 121.223 -0.152 0.000 1.989 316 L HA -0.214 4.129 4.340 0.005 0.000 0.211 316 L C 2.306 179.152 176.870 -0.039 0.000 1.071 316 L CA 1.987 56.800 54.840 -0.044 0.000 0.749 316 L CB -0.141 41.968 42.059 0.084 0.000 0.890 316 L HN 0.228 nan 8.230 nan 0.000 0.431 317 L N -0.930 120.274 121.223 -0.031 0.000 2.056 317 L HA -0.223 4.120 4.340 0.005 0.000 0.207 317 L C 2.463 179.373 176.870 0.067 0.000 1.078 317 L CA 0.979 55.829 54.840 0.017 0.000 0.749 317 L CB -0.557 41.498 42.059 -0.007 0.000 0.901 317 L HN 0.294 nan 8.230 nan 0.000 0.433 318 L N -0.282 120.947 121.223 0.010 0.000 1.990 318 L HA -0.293 4.050 4.340 0.005 0.000 0.213 318 L C 2.538 179.518 176.870 0.184 0.000 1.072 318 L CA 1.645 56.530 54.840 0.075 0.000 0.755 318 L CB -0.218 41.825 42.059 -0.027 0.000 0.889 318 L HN 0.263 nan 8.230 nan 0.000 0.432 319 L N -1.130 120.127 121.223 0.056 0.000 2.083 319 L HA -0.264 4.079 4.340 0.005 0.000 0.209 319 L C 2.593 179.536 176.870 0.122 0.000 1.083 319 L CA 1.235 56.110 54.840 0.058 0.000 0.752 319 L CB -0.481 41.522 42.059 -0.094 0.000 0.899 319 L HN 0.414 nan 8.230 nan 0.000 0.433 320 Q N -0.667 119.208 119.800 0.125 0.000 2.079 320 Q HA -0.262 4.081 4.340 0.005 0.000 0.200 320 Q C 2.152 178.293 176.000 0.234 0.000 0.974 320 Q CA 1.939 57.828 55.803 0.144 0.000 0.840 320 Q CB -0.199 28.605 28.738 0.109 0.000 0.898 320 Q HN 0.559 nan 8.270 nan 0.000 0.430 321 W N 0.464 121.832 121.300 0.113 0.000 2.388 321 W HA -0.130 4.532 4.660 0.004 0.000 0.294 321 W C 1.754 178.474 176.519 0.335 0.000 1.212 321 W CA 1.269 58.748 57.345 0.223 0.000 1.271 321 W CB 0.002 29.567 29.460 0.176 0.000 1.126 321 W HN 0.093 nan 8.180 nan 0.000 0.535 322 M N 0.297 120.184 119.600 0.478 0.000 2.067 322 M HA -0.208 4.274 4.480 0.005 0.000 0.260 322 M C 2.231 178.584 176.300 0.090 0.000 1.069 322 M CA 1.905 57.361 55.300 0.260 0.000 1.117 322 M CB -0.797 32.004 32.600 0.336 0.000 1.334 322 M HN -0.062 nan 8.290 nan 0.000 0.407 323 R N -0.790 119.768 120.500 0.097 0.000 2.103 323 R HA -0.199 4.144 4.340 0.005 0.000 0.242 323 R C 2.366 178.645 176.300 -0.035 0.000 1.142 323 R CA 1.545 57.666 56.100 0.035 0.000 0.960 323 R CB -0.908 29.422 30.300 0.050 0.000 0.858 323 R HN 0.534 nan 8.270 nan 0.000 0.439 324 H N 0.321 119.302 119.070 -0.148 0.000 2.321 324 H HA -0.117 4.441 4.556 0.005 0.000 0.300 324 H C 1.810 176.836 175.328 -0.505 0.000 1.087 324 H CA 1.594 57.456 56.048 -0.310 0.000 1.319 324 H CB 0.074 29.624 29.762 -0.353 0.000 1.379 324 H HN 0.361 nan 8.280 nan 0.000 0.501 325 H N -0.466 118.390 119.070 -0.356 0.000 2.470 325 H HA -0.021 4.538 4.556 0.005 0.000 0.289 325 H C 1.998 177.028 175.328 -0.498 0.000 1.033 325 H CA 1.352 57.023 56.048 -0.629 0.000 1.331 325 H CB 0.218 29.448 29.762 -0.886 0.000 1.414 325 H HN 0.397 nan 8.280 nan 0.000 0.545 326 T N 0.901 115.391 114.554 -0.106 0.000 2.777 326 T HA -0.077 4.276 4.350 0.005 0.000 0.266 326 T C 2.406 177.078 174.700 -0.046 0.000 1.040 326 T CA 1.038 63.159 62.100 0.036 0.000 1.141 326 T CB -0.321 68.561 68.868 0.024 0.000 0.868 326 T HN 0.384 nan 8.240 nan 0.000 0.444 327 A N 1.924 124.649 122.820 -0.158 0.000 1.865 327 A HA 0.116 4.439 4.320 0.005 0.000 0.217 327 A C 2.733 180.157 177.584 -0.267 0.000 1.191 327 A CA 2.053 53.975 52.037 -0.191 0.000 0.623 327 A CB -1.428 17.435 19.000 -0.229 0.000 0.826 327 A HN 0.509 nan 8.150 nan 0.000 0.444 328 A N -0.715 121.823 122.820 -0.469 0.000 1.896 328 A HA -0.186 4.137 4.320 0.005 0.000 0.220 328 A C 1.945 179.294 177.584 -0.391 0.000 1.206 328 A CA 2.110 53.824 52.037 -0.540 0.000 0.647 328 A CB -1.058 17.467 19.000 -0.791 0.000 0.828 328 A HN 0.507 nan 8.150 nan 0.000 0.455 329 F N -0.304 119.513 119.950 -0.222 0.000 2.091 329 F HA -0.159 4.372 4.527 0.006 0.000 0.299 329 F C 2.288 178.007 175.800 -0.134 0.000 1.103 329 F CA 1.569 59.470 58.000 -0.164 0.000 1.228 329 F CB -0.834 38.075 39.000 -0.151 0.000 0.984 329 F HN 0.372 nan 8.300 nan 0.000 0.477 330 E N 0.616 120.845 120.200 0.048 0.000 2.396 330 E HA -0.201 4.152 4.350 0.005 0.000 0.200 330 E C 0.985 177.565 176.600 -0.033 0.000 1.023 330 E CA 0.356 56.754 56.400 -0.003 0.000 0.857 330 E CB -0.072 29.611 29.700 -0.028 0.000 0.775 330 E HN 0.593 nan 8.360 nan 0.000 0.525 334 F N 2.286 122.217 119.950 -0.031 0.000 2.391 334 F HA 0.813 5.343 4.527 0.005 0.000 0.359 334 F C -1.674 174.096 175.800 -0.051 0.000 1.122 334 F CA -2.943 55.033 58.000 -0.040 0.000 1.120 334 F CB 0.686 39.657 39.000 -0.047 0.000 1.142 334 F HN 0.421 nan 8.300 nan 0.000 0.483 335 P HA 0.162 nan 4.420 nan 0.000 0.268 335 P C 0.535 177.759 177.300 -0.126 0.000 1.205 335 P CA 0.702 63.758 63.100 -0.073 0.000 0.771 335 P CB 1.536 33.197 31.700 -0.066 0.000 0.858 336 S N 0.133 115.755 115.700 -0.131 0.000 2.524 336 S HA 0.158 4.631 4.470 0.005 0.000 0.215 336 S C 0.715 175.167 174.600 -0.247 0.000 0.986 336 S CA 0.045 58.139 58.200 -0.176 0.000 0.911 336 S CB -0.256 62.865 63.200 -0.132 0.000 0.805 336 S HN 0.670 nan 8.310 nan 0.000 0.501 337 S N -0.651 114.921 115.700 -0.212 0.000 2.627 337 S HA 0.685 5.158 4.470 0.005 0.000 0.283 337 S C 0.001 174.472 174.600 -0.216 0.000 1.127 337 S CA -0.739 57.332 58.200 -0.215 0.000 0.863 337 S CB 0.269 63.415 63.200 -0.090 0.000 1.121 337 S HN -0.036 nan 8.310 nan 0.000 0.479 338 F N 1.021 120.901 119.950 -0.117 0.000 2.186 338 F HA 0.088 4.618 4.527 0.005 0.000 0.299 338 F C 2.607 178.402 175.800 -0.008 0.000 1.090 338 F CA 1.715 59.653 58.000 -0.104 0.000 1.307 338 F CB -0.501 38.418 39.000 -0.135 0.000 1.019 338 F HN 0.871 nan 8.300 nan 0.000 0.489 339 E N 0.381 120.683 120.200 0.170 0.000 2.049 339 E HA -0.263 4.090 4.350 0.005 0.000 0.198 339 E C 2.121 178.782 176.600 0.103 0.000 1.007 339 E CA 1.900 58.372 56.400 0.120 0.000 0.809 339 E CB -0.105 29.641 29.700 0.076 0.000 0.749 339 E HN 0.464 nan 8.360 nan 0.000 0.450 340 E N 0.182 120.418 120.200 0.060 0.000 2.085 340 E HA -0.203 4.150 4.350 0.005 0.000 0.194 340 E C 2.271 178.928 176.600 0.094 0.000 0.994 340 E CA 1.076 57.507 56.400 0.052 0.000 0.801 340 E CB -0.166 29.537 29.700 0.004 0.000 0.743 340 E HN 0.403 nan 8.360 nan 0.000 0.453 341 I N 1.121 121.755 120.570 0.108 0.000 2.353 341 I HA -0.228 3.945 4.170 0.005 0.000 0.248 341 I C 1.875 178.163 176.117 0.285 0.000 1.119 341 I CA 1.080 62.484 61.300 0.173 0.000 1.417 341 I CB 0.084 38.176 38.000 0.153 0.000 1.078 341 I HN 0.062 nan 8.210 nan 0.000 0.421 342 E N 0.675 121.047 120.200 0.286 0.000 2.097 342 E HA -0.260 4.093 4.350 0.005 0.000 0.196 342 E C 2.122 178.892 176.600 0.283 0.000 1.000 342 E CA 1.479 58.062 56.400 0.305 0.000 0.804 342 E CB -0.004 29.842 29.700 0.243 0.000 0.740 342 E HN 0.427 nan 8.360 nan 0.000 0.454 343 I N 0.715 121.408 120.570 0.205 0.000 2.252 343 I HA -0.212 3.961 4.170 0.005 0.000 0.245 343 I C 2.306 178.532 176.117 0.181 0.000 1.102 343 I CA 1.201 62.599 61.300 0.163 0.000 1.385 343 I CB -0.860 37.207 38.000 0.112 0.000 1.064 343 I HN 0.198 nan 8.210 nan 0.000 0.414 344 L N -0.780 120.561 121.223 0.197 0.000 2.083 344 L HA -0.249 4.094 4.340 0.005 0.000 0.209 344 L C 2.594 179.642 176.870 0.297 0.000 1.083 344 L CA 1.482 56.444 54.840 0.203 0.000 0.752 344 L CB -0.585 41.575 42.059 0.169 0.000 0.899 344 L HN 0.485 nan 8.230 nan 0.000 0.433 345 W N 0.225 121.624 121.300 0.166 0.000 2.409 345 W HA -0.191 4.472 4.660 0.004 0.000 0.299 345 W C 2.625 179.289 176.519 0.241 0.000 1.203 345 W CA 1.467 58.939 57.345 0.212 0.000 1.298 345 W CB -0.107 29.451 29.460 0.162 0.000 1.127 345 W HN 0.125 nan 8.180 nan 0.000 0.528 346 S N 0.846 116.665 115.700 0.197 0.000 2.359 346 S HA -0.290 4.183 4.470 0.005 0.000 0.224 346 S C 1.823 176.439 174.600 0.026 0.000 1.035 346 S CA 2.160 60.401 58.200 0.068 0.000 1.018 346 S CB -0.422 62.860 63.200 0.136 0.000 0.876 346 S HN 0.487 nan 8.310 nan 0.000 0.448 347 Q N -0.764 119.092 119.800 0.093 0.000 2.124 347 Q HA -0.106 4.237 4.340 0.005 0.000 0.202 347 Q C 1.921 177.989 176.000 0.114 0.000 0.977 347 Q CA 1.548 57.409 55.803 0.096 0.000 0.850 347 Q CB -0.397 28.402 28.738 0.101 0.000 0.901 347 Q HN 0.665 nan 8.270 nan 0.000 0.429 348 F N 1.724 121.656 119.950 -0.030 0.000 2.069 348 F HA -0.197 4.333 4.527 0.004 0.000 0.298 348 F C 1.870 177.594 175.800 -0.128 0.000 1.113 348 F CA 1.326 59.299 58.000 -0.045 0.000 1.214 348 F CB -0.242 38.693 39.000 -0.109 0.000 0.978 348 F HN -0.044 nan 8.300 nan 0.000 0.474 349 L N -0.197 120.730 121.223 -0.493 0.000 2.083 349 L HA -0.246 4.097 4.340 0.005 0.000 0.209 349 L C 2.445 179.147 176.870 -0.280 0.000 1.083 349 L CA 1.551 56.080 54.840 -0.518 0.000 0.752 349 L CB -0.681 41.090 42.059 -0.480 0.000 0.899 349 L HN 0.142 nan 8.230 nan 0.000 0.433 350 K N -0.190 120.125 120.400 -0.142 0.000 2.009 350 K HA -0.234 4.089 4.320 0.005 0.000 0.210 350 K C 1.896 178.469 176.600 -0.045 0.000 1.049 350 K CA 1.685 57.938 56.287 -0.057 0.000 0.929 350 K CB -0.437 32.072 32.500 0.014 0.000 0.714 350 K HN 0.100 nan 8.250 nan 0.000 0.440 351 F N 1.415 121.273 119.950 -0.153 0.000 2.171 351 F HA -0.188 4.342 4.527 0.005 0.000 0.300 351 F C 2.041 177.742 175.800 -0.164 0.000 1.090 351 F CA 1.618 59.547 58.000 -0.119 0.000 1.293 351 F CB 0.032 38.974 39.000 -0.097 0.000 1.013 351 F HN -0.082 nan 8.300 nan 0.000 0.486 352 K N -0.030 120.208 120.400 -0.270 0.000 2.186 352 K HA -0.082 4.241 4.320 0.005 0.000 0.202 352 K C 1.737 178.173 176.600 -0.274 0.000 1.052 352 K CA 1.484 57.562 56.287 -0.348 0.000 0.965 352 K CB -0.019 32.124 32.500 -0.594 0.000 0.746 352 K HN 0.381 nan 8.250 nan 0.000 0.457 353 E N -0.541 119.518 120.200 -0.234 0.000 2.251 353 E HA 0.007 4.360 4.350 0.005 0.000 0.194 353 E C 1.849 178.364 176.600 -0.141 0.000 0.964 353 E CA 0.414 56.720 56.400 -0.157 0.000 0.868 353 E CB 0.318 29.945 29.700 -0.121 0.000 0.828 353 E HN 0.218 nan 8.360 nan 0.000 0.481 354 M N 0.072 119.583 119.600 -0.149 0.000 2.552 354 M HA 0.120 4.603 4.480 0.005 0.000 0.264 354 M C 1.723 177.934 176.300 -0.148 0.000 1.159 354 M CA 1.092 56.323 55.300 -0.116 0.000 1.176 354 M CB -0.251 32.306 32.600 -0.072 0.000 1.327 354 M HN 0.019 nan 8.290 nan 0.000 0.481 355 E N 0.333 120.400 120.200 -0.220 0.000 2.162 355 E HA -0.008 4.345 4.350 0.005 0.000 0.193 355 E C 1.971 178.364 176.600 -0.345 0.000 0.953 355 E CA 0.210 56.464 56.400 -0.243 0.000 0.849 355 E CB 0.237 29.818 29.700 -0.197 0.000 0.810 355 E HN 0.164 nan 8.360 nan 0.000 0.470 356 L N 1.924 122.870 121.223 -0.461 0.000 2.012 356 L HA -0.107 4.236 4.340 0.005 0.000 0.210 356 L C -1.132 175.689 176.870 -0.082 0.000 1.073 356 L CA 2.040 56.714 54.840 -0.277 0.000 0.748 356 L CB -0.964 40.912 42.059 -0.304 0.000 0.891 356 L HN 0.033 nan 8.230 nan 0.000 0.431 357 P HA -0.138 nan 4.420 nan 0.000 0.218 357 P C 1.533 178.762 177.300 -0.117 0.000 1.148 357 P CA 1.851 64.910 63.100 -0.069 0.000 0.822 357 P CB -0.258 31.397 31.700 -0.076 0.000 0.784 358 A N 0.098 122.813 122.820 -0.177 0.000 1.908 358 A HA -0.205 4.117 4.320 0.005 0.000 0.218 358 A C 2.111 179.542 177.584 -0.255 0.000 1.181 358 A CA 1.677 53.590 52.037 -0.208 0.000 0.627 358 A CB -0.839 18.017 19.000 -0.239 0.000 0.818 358 A HN 0.063 nan 8.150 nan 0.000 0.445 359 K N -0.494 119.711 120.400 -0.324 0.000 2.186 359 K HA -0.019 4.304 4.320 0.005 0.000 0.202 359 K C 1.842 178.310 176.600 -0.221 0.000 1.052 359 K CA 0.947 57.012 56.287 -0.369 0.000 0.965 359 K CB -0.320 31.737 32.500 -0.737 0.000 0.746 359 K HN 0.715 nan 8.250 nan 0.000 0.457 360 E N 1.060 121.187 120.200 -0.121 0.000 2.070 360 E HA -0.211 4.142 4.350 0.005 0.000 0.197 360 E C 1.894 178.305 176.600 -0.314 0.000 1.004 360 E CA 1.318 57.504 56.400 -0.358 0.000 0.805 360 E CB 0.022 29.651 29.700 -0.118 0.000 0.744 360 E HN 0.244 nan 8.360 nan 0.000 0.451 361 A N 1.529 124.227 122.820 -0.203 0.000 1.883 361 A HA -0.253 4.070 4.320 0.005 0.000 0.217 361 A C 1.834 179.315 177.584 -0.171 0.000 1.186 361 A CA 2.060 53.997 52.037 -0.167 0.000 0.624 361 A CB -0.653 18.269 19.000 -0.130 0.000 0.822 361 A HN 0.281 nan 8.150 nan 0.000 0.444 362 D N -0.432 119.854 120.400 -0.190 0.000 2.104 362 D HA -0.191 4.451 4.640 0.005 0.000 0.194 362 D C 1.866 178.061 176.300 -0.177 0.000 0.994 362 D CA 1.708 55.605 54.000 -0.172 0.000 0.830 362 D CB -0.323 40.360 40.800 -0.195 0.000 0.959 362 D HN 0.648 nan 8.370 nan 0.000 0.452 363 K N 0.612 120.858 120.400 -0.257 0.000 2.001 363 K HA -0.181 4.142 4.320 0.005 0.000 0.214 363 K C 1.784 178.258 176.600 -0.211 0.000 1.050 363 K CA 1.463 57.575 56.287 -0.291 0.000 0.934 363 K CB 0.065 32.214 32.500 -0.585 0.000 0.718 363 K HN -0.039 nan 8.250 nan 0.000 0.443 364 N N 0.726 119.288 118.700 -0.231 0.000 2.142 364 N HA -0.143 4.599 4.740 0.005 0.000 0.186 364 N C 1.839 177.308 175.510 -0.069 0.000 1.023 364 N CA 0.830 53.792 53.050 -0.147 0.000 0.852 364 N CB -0.351 38.042 38.487 -0.157 0.000 0.998 364 N HN 0.246 nan 8.380 nan 0.000 0.424 365 R N 1.016 121.474 120.500 -0.071 0.000 2.115 365 R HA -0.173 4.170 4.340 0.005 0.000 0.239 365 R C 2.347 178.674 176.300 0.045 0.000 1.133 365 R CA 2.115 58.203 56.100 -0.021 0.000 0.935 365 R CB -0.449 29.831 30.300 -0.033 0.000 0.853 365 R HN 0.394 nan 8.270 nan 0.000 0.433 366 S N 0.494 116.224 115.700 0.050 0.000 2.374 366 S HA -0.208 4.265 4.470 0.005 0.000 0.227 366 S C 1.808 176.627 174.600 0.366 0.000 1.037 366 S CA 1.652 59.976 58.200 0.206 0.000 1.024 366 S CB -0.250 62.969 63.200 0.032 0.000 0.861 366 S HN 0.358 nan 8.310 nan 0.000 0.456 367 K N 1.226 121.740 120.400 0.189 0.000 2.020 367 K HA -0.062 4.261 4.320 0.005 0.000 0.212 367 K C 2.492 179.184 176.600 0.152 0.000 1.050 367 K CA 1.478 57.855 56.287 0.151 0.000 0.929 367 K CB -1.058 31.465 32.500 0.039 0.000 0.714 367 K HN 0.555 nan 8.250 nan 0.000 0.443 368 G N 1.319 110.179 108.800 0.101 0.000 2.421 368 G HA2 -0.242 3.721 3.960 0.005 0.000 0.216 368 G HA3 -0.242 3.721 3.960 0.005 0.000 0.216 368 G C 1.518 176.471 174.900 0.088 0.000 1.171 368 G CA 0.975 46.118 45.100 0.072 0.000 0.775 368 G HN 0.168 nan 8.290 nan 0.000 0.543 369 I N -0.715 119.933 120.570 0.130 0.000 2.335 369 I HA -0.209 3.964 4.170 0.005 0.000 0.251 369 I C 2.411 178.571 176.117 0.072 0.000 1.129 369 I CA 1.160 62.540 61.300 0.133 0.000 1.402 369 I CB -0.223 37.914 38.000 0.228 0.000 1.069 369 I HN 0.263 nan 8.210 nan 0.000 0.424 370 Y N 1.446 121.696 120.300 -0.084 0.000 2.263 370 Y HA -0.207 4.346 4.550 0.004 0.000 0.292 370 Y C 2.537 178.349 175.900 -0.147 0.000 1.130 370 Y CA 1.429 59.361 58.100 -0.279 0.000 1.179 370 Y CB -0.077 38.153 38.460 -0.384 0.000 0.998 370 Y HN 0.185 nan 8.280 nan 0.000 0.532 371 Q N -0.590 119.232 119.800 0.037 0.000 2.224 371 Q HA -0.138 4.205 4.340 0.005 0.000 0.203 371 Q C 2.393 178.335 176.000 -0.096 0.000 0.970 371 Q CA 1.466 57.259 55.803 -0.016 0.000 0.865 371 Q CB -0.224 28.539 28.738 0.042 0.000 0.922 371 Q HN 0.583 nan 8.270 nan 0.000 0.445 372 S N 0.728 116.377 115.700 -0.086 0.000 2.402 372 S HA -0.078 4.395 4.470 0.005 0.000 0.229 372 S C 1.854 176.358 174.600 -0.159 0.000 1.021 372 S CA 0.731 58.876 58.200 -0.091 0.000 0.974 372 S CB -0.294 62.878 63.200 -0.047 0.000 0.800 372 S HN 0.296 nan 8.310 nan 0.000 0.484 373 L N 0.925 121.992 121.223 -0.261 0.000 2.492 373 L HA 0.224 4.567 4.340 0.005 0.000 0.223 373 L C 2.679 179.275 176.870 -0.457 0.000 1.132 373 L CA 0.749 55.368 54.840 -0.368 0.000 0.850 373 L CB -0.408 41.376 42.059 -0.459 0.000 0.966 373 L HN 0.345 nan 8.230 nan 0.000 0.454 374 E N 0.902 120.832 120.200 -0.450 0.000 2.118 374 E HA -0.202 4.151 4.350 0.005 0.000 0.195 374 E C 2.230 178.692 176.600 -0.231 0.000 0.992 374 E CA 1.441 57.613 56.400 -0.380 0.000 0.804 374 E CB -0.158 29.407 29.700 -0.224 0.000 0.741 374 E HN 0.400 nan 8.360 nan 0.000 0.458 375 G N 0.241 108.932 108.800 -0.182 0.000 2.469 375 G HA2 -0.314 3.649 3.960 0.005 0.000 0.220 375 G HA3 -0.314 3.649 3.960 0.005 0.000 0.220 375 G C 1.610 176.417 174.900 -0.155 0.000 1.136 375 G CA 1.017 46.035 45.100 -0.136 0.000 0.759 375 G HN 0.440 nan 8.290 nan 0.000 0.562 376 A N -0.205 122.488 122.820 -0.212 0.000 1.930 376 A HA 0.254 4.577 4.320 0.005 0.000 0.215 376 A C 2.581 180.012 177.584 -0.256 0.000 1.176 376 A CA 1.438 53.334 52.037 -0.234 0.000 0.632 376 A CB -0.395 18.434 19.000 -0.286 0.000 0.819 376 A HN 0.225 nan 8.150 nan 0.000 0.445 377 V N 0.280 120.010 119.914 -0.306 0.000 2.255 377 V HA -0.276 3.847 4.120 0.005 0.000 0.247 377 V C 2.739 178.762 176.094 -0.119 0.000 1.051 377 V CA 2.121 64.274 62.300 -0.245 0.000 1.018 377 V CB -0.740 30.928 31.823 -0.259 0.000 0.641 377 V HN 0.538 nan 8.190 nan 0.000 0.445 378 Q N -0.163 119.579 119.800 -0.096 0.000 2.119 378 Q HA -0.043 4.300 4.340 0.005 0.000 0.201 378 Q C 2.368 178.336 176.000 -0.053 0.000 0.972 378 Q CA 1.711 57.485 55.803 -0.048 0.000 0.847 378 Q CB -0.737 27.978 28.738 -0.038 0.000 0.903 378 Q HN 0.650 nan 8.270 nan 0.000 0.433 379 A N -0.134 122.640 122.820 -0.076 0.000 2.125 379 A HA 0.115 4.438 4.320 0.005 0.000 0.219 379 A C 1.728 179.272 177.584 -0.067 0.000 1.156 379 A CA 1.743 53.739 52.037 -0.069 0.000 0.671 379 A CB -0.396 18.555 19.000 -0.082 0.000 0.794 379 A HN 0.492 nan 8.150 nan 0.000 0.459 380 G N -1.895 106.858 108.800 -0.079 0.000 2.254 380 G HA2 -0.353 3.610 3.960 0.005 0.000 0.225 380 G HA3 -0.353 3.610 3.960 0.005 0.000 0.225 380 G C 0.942 175.785 174.900 -0.094 0.000 1.003 380 G CA 0.674 45.733 45.100 -0.068 0.000 0.622 380 G HN 0.500 nan 8.290 nan 0.000 0.507 381 Q N -0.126 119.601 119.800 -0.122 0.000 2.096 381 Q HA 0.143 4.486 4.340 0.005 0.000 0.204 381 Q C 1.222 177.099 176.000 -0.203 0.000 0.982 381 Q CA 1.123 56.841 55.803 -0.141 0.000 0.850 381 Q CB -0.031 28.617 28.738 -0.148 0.000 0.901 381 Q HN 0.603 nan 8.270 nan 0.000 0.422 382 L N 0.866 121.901 121.223 -0.314 0.000 2.317 382 L HA 0.429 4.772 4.340 0.005 0.000 0.281 382 L C -0.275 176.414 176.870 -0.302 0.000 1.024 382 L CA -0.648 53.907 54.840 -0.476 0.000 0.810 382 L CB 1.461 42.926 42.059 -0.990 0.000 1.240 382 L HN -0.048 nan 8.230 nan 0.000 0.427 383 K N 2.388 122.700 120.400 -0.146 0.000 2.292 383 K HA 0.489 4.812 4.320 0.005 0.000 0.257 383 K C -1.121 175.566 176.600 0.145 0.000 0.940 383 K CA -0.635 55.650 56.287 -0.004 0.000 0.811 383 K CB 2.234 34.759 32.500 0.042 0.000 1.120 383 K HN 0.354 nan 8.250 nan 0.000 0.428 384 V N 5.265 125.267 119.914 0.147 0.000 2.455 384 V HA 0.188 4.311 4.120 0.005 0.000 0.273 384 V C -2.159 173.999 176.094 0.107 0.000 1.045 384 V CA -1.816 60.599 62.300 0.191 0.000 0.976 384 V CB 0.549 32.274 31.823 -0.164 0.000 0.993 384 V HN 0.730 nan 8.190 nan 0.000 0.475 385 P HA 0.170 nan 4.420 nan 0.000 0.266 385 P C -2.541 174.861 177.300 0.171 0.000 1.195 385 P CA -0.983 62.113 63.100 -0.007 0.000 0.768 385 P CB -0.223 31.255 31.700 -0.370 0.000 0.838 386 P HA -0.074 nan 4.420 nan 0.000 0.261 386 P C 1.028 178.537 177.300 0.347 0.000 1.165 386 P CA 1.764 65.028 63.100 0.273 0.000 0.759 386 P CB -0.040 31.772 31.700 0.187 0.000 0.772 387 G N 1.827 110.840 108.800 0.356 0.000 2.155 387 G HA2 -0.321 3.642 3.960 0.005 0.000 0.257 387 G HA3 -0.321 3.642 3.960 0.005 0.000 0.257 387 G C 0.453 175.503 174.900 0.249 0.000 0.983 387 G CA -0.032 45.230 45.100 0.270 0.000 0.676 387 G HN 0.495 nan 8.290 nan 0.000 0.528 388 Y N 0.109 120.492 120.300 0.139 0.000 2.449 388 Y HA 0.298 4.852 4.550 0.005 0.000 0.254 388 Y C 1.681 177.656 175.900 0.125 0.000 1.140 388 Y CA -0.462 57.693 58.100 0.091 0.000 1.272 388 Y CB 0.209 38.719 38.460 0.084 0.000 1.114 388 Y HN 0.481 nan 8.280 nan 0.000 0.525 389 H N 0.283 119.486 119.070 0.222 0.000 2.790 389 H HA 0.039 4.598 4.556 0.005 0.000 0.358 389 H C -1.413 173.881 175.328 -0.057 0.000 1.103 389 H CA -1.438 54.615 56.048 0.008 0.000 1.426 389 H CB -0.006 29.746 29.762 -0.016 0.000 1.424 389 H HN -0.088 nan 8.280 nan 0.000 0.599 390 P HA -0.215 nan 4.420 nan 0.000 0.217 390 P C 1.562 178.857 177.300 -0.009 0.000 1.148 390 P CA 1.176 64.234 63.100 -0.070 0.000 0.834 390 P CB 0.204 31.789 31.700 -0.193 0.000 0.783 391 L N -0.994 120.236 121.223 0.012 0.000 2.240 391 L HA -0.070 4.273 4.340 0.005 0.000 0.211 391 L C 1.229 178.134 176.870 0.058 0.000 1.106 391 L CA 1.649 56.505 54.840 0.026 0.000 0.793 391 L CB -0.378 41.681 42.059 -0.000 0.000 0.927 391 L HN -0.091 nan 8.230 nan 0.000 0.446 392 D N -0.527 119.929 120.400 0.093 0.000 2.249 392 D HA -0.092 4.551 4.640 0.005 0.000 0.205 392 D C 2.333 178.680 176.300 0.079 0.000 0.962 392 D CA 0.914 54.972 54.000 0.096 0.000 0.860 392 D CB 0.060 40.942 40.800 0.136 0.000 0.955 392 D HN 0.291 nan 8.370 nan 0.000 0.505 393 V N 1.830 121.779 119.914 0.058 0.000 2.295 393 V HA -0.203 3.920 4.120 0.005 0.000 0.246 393 V C 2.523 178.697 176.094 0.133 0.000 1.049 393 V CA 1.559 63.893 62.300 0.057 0.000 1.024 393 V CB -0.306 31.518 31.823 0.001 0.000 0.648 393 V HN 0.064 nan 8.190 nan 0.000 0.447 394 E N 0.190 120.451 120.200 0.103 0.000 2.058 394 E HA -0.256 4.097 4.350 0.005 0.000 0.194 394 E C 2.206 178.925 176.600 0.199 0.000 0.997 394 E CA 1.543 58.030 56.400 0.144 0.000 0.801 394 E CB -0.301 29.442 29.700 0.072 0.000 0.746 394 E HN 0.576 nan 8.360 nan 0.000 0.450 395 K N 0.783 121.267 120.400 0.140 0.000 2.001 395 K HA -0.231 4.092 4.320 0.005 0.000 0.214 395 K C 2.153 178.843 176.600 0.150 0.000 1.050 395 K CA 1.962 58.324 56.287 0.125 0.000 0.934 395 K CB -0.156 32.398 32.500 0.091 0.000 0.718 395 K HN 0.032 nan 8.250 nan 0.000 0.443 396 E N -0.428 119.866 120.200 0.156 0.000 2.204 396 E HA -0.211 4.142 4.350 0.005 0.000 0.195 396 E C 1.737 178.470 176.600 0.222 0.000 0.990 396 E CA 0.904 57.398 56.400 0.158 0.000 0.821 396 E CB -0.153 29.629 29.700 0.137 0.000 0.750 396 E HN 0.545 nan 8.360 nan 0.000 0.477 397 W N 0.884 122.243 121.300 0.098 0.000 2.443 397 W HA -0.008 4.654 4.660 0.004 0.000 0.296 397 W C 1.817 178.425 176.519 0.148 0.000 1.202 397 W CA 1.532 58.954 57.345 0.128 0.000 1.312 397 W CB -0.492 29.023 29.460 0.091 0.000 1.120 397 W HN 0.182 nan 8.180 nan 0.000 0.536 398 G N 1.490 110.462 108.800 0.286 0.000 2.476 398 G HA2 -0.335 3.628 3.960 0.005 0.000 0.218 398 G HA3 -0.335 3.628 3.960 0.005 0.000 0.218 398 G C 1.647 176.610 174.900 0.105 0.000 1.164 398 G CA 1.306 46.530 45.100 0.206 0.000 0.768 398 G HN 0.237 nan 8.290 nan 0.000 0.560 399 K N -0.387 120.058 120.400 0.074 0.000 2.009 399 K HA -0.058 4.265 4.320 0.005 0.000 0.210 399 K C 2.421 179.011 176.600 -0.018 0.000 1.049 399 K CA 1.202 57.505 56.287 0.027 0.000 0.929 399 K CB -0.455 32.069 32.500 0.041 0.000 0.714 399 K HN 0.285 nan 8.250 nan 0.000 0.440 400 L N 1.182 122.384 121.223 -0.035 0.000 2.042 400 L HA -0.227 4.116 4.340 0.005 0.000 0.210 400 L C 2.398 179.195 176.870 -0.121 0.000 1.076 400 L CA 2.064 56.863 54.840 -0.069 0.000 0.749 400 L CB -0.866 41.121 42.059 -0.121 0.000 0.893 400 L HN 0.262 nan 8.230 nan 0.000 0.432 401 H N -1.170 117.729 119.070 -0.285 0.000 2.352 401 H HA -0.123 4.436 4.556 0.005 0.000 0.299 401 H C 2.042 177.295 175.328 -0.124 0.000 1.097 401 H CA 2.184 58.097 56.048 -0.225 0.000 1.311 401 H CB -0.439 29.215 29.762 -0.179 0.000 1.377 401 H HN 0.202 nan 8.280 nan 0.000 0.504 402 V N 0.600 120.359 119.914 -0.259 0.000 2.407 402 V HA -0.217 3.906 4.120 0.005 0.000 0.248 402 V C 2.725 178.663 176.094 -0.260 0.000 1.055 402 V CA 1.634 63.765 62.300 -0.282 0.000 1.049 402 V CB -1.210 30.532 31.823 -0.136 0.000 0.662 402 V HN 0.695 nan 8.190 nan 0.000 0.455 403 A N -0.358 122.326 122.820 -0.226 0.000 2.014 403 A HA -0.085 4.238 4.320 0.005 0.000 0.218 403 A C 2.143 179.374 177.584 -0.588 0.000 1.163 403 A CA 1.376 53.237 52.037 -0.293 0.000 0.652 403 A CB -0.446 18.466 19.000 -0.148 0.000 0.808 403 A HN 0.521 nan 8.150 nan 0.000 0.449 404 I N -0.420 119.856 120.570 -0.490 0.000 2.252 404 I HA -0.230 3.942 4.170 0.005 0.000 0.245 404 I C 2.312 178.317 176.117 -0.186 0.000 1.102 404 I CA 0.990 62.068 61.300 -0.370 0.000 1.385 404 I CB -0.297 37.675 38.000 -0.047 0.000 1.064 404 I HN 0.287 nan 8.210 nan 0.000 0.414 405 L N 0.062 121.147 121.223 -0.230 0.000 2.056 405 L HA -0.161 4.182 4.340 0.005 0.000 0.207 405 L C 2.676 179.442 176.870 -0.173 0.000 1.078 405 L CA 1.113 55.854 54.840 -0.166 0.000 0.749 405 L CB -0.644 41.275 42.059 -0.234 0.000 0.901 405 L HN 0.220 nan 8.230 nan 0.000 0.433 406 E N 0.303 120.373 120.200 -0.216 0.000 2.085 406 E HA -0.267 4.086 4.350 0.005 0.000 0.194 406 E C 2.213 178.679 176.600 -0.224 0.000 0.994 406 E CA 1.339 57.627 56.400 -0.187 0.000 0.801 406 E CB -0.147 29.452 29.700 -0.169 0.000 0.743 406 E HN 0.321 nan 8.360 nan 0.000 0.453 407 R N 1.263 121.552 120.500 -0.351 0.000 2.090 407 R HA -0.084 4.259 4.340 0.005 0.000 0.228 407 R C 2.094 178.078 176.300 -0.527 0.000 1.110 407 R CA 1.690 57.534 56.100 -0.427 0.000 0.973 407 R CB -0.195 29.747 30.300 -0.597 0.000 0.869 407 R HN 0.117 nan 8.270 nan 0.000 0.440 408 E N 0.420 120.296 120.200 -0.539 0.000 2.077 408 E HA -0.246 4.107 4.350 0.005 0.000 0.193 408 E C 1.701 178.246 176.600 -0.092 0.000 0.989 408 E CA 1.390 57.601 56.400 -0.315 0.000 0.800 408 E CB -0.007 29.719 29.700 0.044 0.000 0.746 408 E HN 0.328 nan 8.360 nan 0.000 0.452 409 K N 0.344 120.686 120.400 -0.097 0.000 1.991 409 K HA -0.265 4.058 4.320 0.005 0.000 0.212 409 K C 2.243 178.805 176.600 -0.064 0.000 1.049 409 K CA 2.015 58.264 56.287 -0.063 0.000 0.932 409 K CB -0.064 32.397 32.500 -0.066 0.000 0.717 409 K HN 0.156 nan 8.250 nan 0.000 0.441 410 Q N 0.394 120.141 119.800 -0.089 0.000 2.096 410 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 410 Q C 2.293 178.266 176.000 -0.044 0.000 0.982 410 Q CA 1.747 57.509 55.803 -0.068 0.000 0.850 410 Q CB -0.143 28.545 28.738 -0.083 0.000 0.901 410 Q HN 0.355 nan 8.270 nan 0.000 0.422 411 L N 0.044 121.236 121.223 -0.052 0.000 2.046 411 L HA -0.202 4.141 4.340 0.005 0.000 0.208 411 L C 2.568 179.447 176.870 0.015 0.000 1.077 411 L CA 1.178 56.033 54.840 0.026 0.000 0.747 411 L CB -0.317 41.827 42.059 0.142 0.000 0.896 411 L HN 0.172 nan 8.230 nan 0.000 0.432 412 R N -0.677 119.800 120.500 -0.037 0.000 2.073 412 R HA -0.174 4.169 4.340 0.005 0.000 0.234 412 R C 2.626 178.938 176.300 0.019 0.000 1.134 412 R CA 1.745 57.803 56.100 -0.070 0.000 0.952 412 R CB -0.546 29.707 30.300 -0.079 0.000 0.850 412 R HN 0.310 nan 8.270 nan 0.000 0.433 413 S N 0.730 116.432 115.700 0.004 0.000 2.382 413 S HA -0.145 4.328 4.470 0.005 0.000 0.228 413 S C 1.765 176.373 174.600 0.013 0.000 1.027 413 S CA 1.145 59.350 58.200 0.008 0.000 0.991 413 S CB -0.040 63.152 63.200 -0.013 0.000 0.823 413 S HN 0.227 nan 8.310 nan 0.000 0.469 414 E N 0.189 120.394 120.200 0.009 0.000 2.106 414 E HA -0.086 4.267 4.350 0.005 0.000 0.192 414 E C 1.690 178.277 176.600 -0.023 0.000 0.984 414 E CA 0.843 57.231 56.400 -0.021 0.000 0.806 414 E CB -0.520 29.165 29.700 -0.024 0.000 0.750 414 E HN 0.710 nan 8.360 nan 0.000 0.458 415 F N 2.138 122.036 119.950 -0.086 0.000 2.134 415 F HA -0.148 4.382 4.527 0.006 0.000 0.299 415 F C 2.048 177.846 175.800 -0.002 0.000 1.097 415 F CA 1.494 59.466 58.000 -0.047 0.000 1.264 415 F CB 0.149 39.123 39.000 -0.043 0.000 1.001 415 F HN -0.021 nan 8.300 nan 0.000 0.479 416 E N -0.487 119.840 120.200 0.212 0.000 2.208 416 E HA -0.172 4.181 4.350 0.005 0.000 0.193 416 E C 2.229 178.843 176.600 0.023 0.000 0.988 416 E CA 0.573 57.056 56.400 0.140 0.000 0.828 416 E CB -0.168 29.595 29.700 0.105 0.000 0.763 416 E HN 0.365 nan 8.360 nan 0.000 0.478 417 R N 1.074 121.557 120.500 -0.029 0.000 2.070 417 R HA -0.131 4.212 4.340 0.005 0.000 0.233 417 R C 2.286 178.503 176.300 -0.139 0.000 1.137 417 R CA 1.088 57.146 56.100 -0.070 0.000 0.945 417 R CB -0.270 29.983 30.300 -0.078 0.000 0.845 417 R HN 0.121 nan 8.270 nan 0.000 0.430 418 L N 0.753 121.795 121.223 -0.302 0.000 2.051 418 L HA -0.240 4.103 4.340 0.005 0.000 0.214 418 L C 2.425 179.137 176.870 -0.264 0.000 1.076 418 L CA 1.841 56.356 54.840 -0.542 0.000 0.758 418 L CB -0.479 40.772 42.059 -1.346 0.000 0.890 418 L HN 0.347 nan 8.230 nan 0.000 0.433 419 E N -0.876 119.293 120.200 -0.052 0.000 2.077 419 E HA -0.211 4.142 4.350 0.005 0.000 0.193 419 E C 2.343 178.988 176.600 0.074 0.000 0.989 419 E CA 1.531 58.020 56.400 0.149 0.000 0.800 419 E CB -0.190 29.600 29.700 0.150 0.000 0.746 419 E HN 0.547 nan 8.360 nan 0.000 0.452 420 C N 0.719 120.037 119.300 0.031 0.000 2.442 420 C HA -0.135 4.328 4.460 0.005 0.000 0.279 420 C C 2.595 177.601 174.990 0.026 0.000 1.237 420 C CA 0.526 59.559 59.018 0.024 0.000 1.722 420 C CB -0.988 26.758 27.740 0.011 0.000 2.056 420 C HN 0.423 nan 8.230 nan 0.000 0.469 421 L N 0.349 121.583 121.223 0.019 0.000 2.189 421 L HA -0.240 4.103 4.340 0.005 0.000 0.214 421 L C 2.626 179.552 176.870 0.094 0.000 1.097 421 L CA 1.412 56.291 54.840 0.064 0.000 0.764 421 L CB -0.654 41.474 42.059 0.115 0.000 0.900 421 L HN 0.395 nan 8.230 nan 0.000 0.436 422 Q N -0.385 119.473 119.800 0.097 0.000 2.187 422 Q HA -0.107 4.236 4.340 0.005 0.000 0.199 422 Q C 2.230 178.268 176.000 0.063 0.000 0.957 422 Q CA 1.022 56.895 55.803 0.116 0.000 0.857 422 Q CB -0.082 28.762 28.738 0.175 0.000 0.929 422 Q HN 0.225 nan 8.270 nan 0.000 0.453 423 R N -0.143 120.387 120.500 0.049 0.000 2.096 423 R HA -0.098 4.245 4.340 0.005 0.000 0.235 423 R C 1.788 178.096 176.300 0.012 0.000 1.127 423 R CA 1.325 57.442 56.100 0.028 0.000 0.968 423 R CB -0.201 30.114 30.300 0.026 0.000 0.861 423 R HN 0.322 nan 8.270 nan 0.000 0.440 424 I N -0.016 120.558 120.570 0.007 0.000 2.353 424 I HA -0.200 3.973 4.170 0.005 0.000 0.248 424 I C 2.295 178.390 176.117 -0.036 0.000 1.119 424 I CA 0.537 61.829 61.300 -0.014 0.000 1.417 424 I CB -0.107 37.883 38.000 -0.016 0.000 1.078 424 I HN -0.050 nan 8.210 nan 0.000 0.421 425 V N 0.787 120.675 119.914 -0.045 0.000 2.255 425 V HA -0.314 3.809 4.120 0.005 0.000 0.247 425 V C 2.562 178.635 176.094 -0.036 0.000 1.051 425 V CA 2.656 64.913 62.300 -0.071 0.000 1.018 425 V CB -0.994 30.799 31.823 -0.049 0.000 0.641 425 V HN 0.477 nan 8.190 nan 0.000 0.445 426 T N -0.528 114.020 114.554 -0.011 0.000 2.652 426 T HA -0.283 4.069 4.350 0.005 0.000 0.267 426 T C 1.937 176.627 174.700 -0.017 0.000 1.039 426 T CA 1.985 64.080 62.100 -0.008 0.000 1.153 426 T CB -0.248 68.622 68.868 0.003 0.000 0.863 426 T HN 0.434 nan 8.240 nan 0.000 0.428 427 K N 0.462 120.852 120.400 -0.017 0.000 2.020 427 K HA -0.132 4.191 4.320 0.005 0.000 0.212 427 K C 2.288 178.869 176.600 -0.032 0.000 1.050 427 K CA 1.346 57.620 56.287 -0.021 0.000 0.929 427 K CB -0.409 32.081 32.500 -0.017 0.000 0.714 427 K HN 0.173 nan 8.250 nan 0.000 0.443 428 L N 1.583 122.782 121.223 -0.041 0.000 2.012 428 L HA -0.218 4.125 4.340 0.005 0.000 0.210 428 L C 2.176 179.012 176.870 -0.057 0.000 1.073 428 L CA 1.761 56.568 54.840 -0.055 0.000 0.748 428 L CB -0.491 41.528 42.059 -0.067 0.000 0.891 428 L HN 0.286 nan 8.230 nan 0.000 0.431 429 Q N -1.218 118.553 119.800 -0.048 0.000 2.124 429 Q HA -0.212 4.131 4.340 0.005 0.000 0.202 429 Q C 2.227 178.205 176.000 -0.036 0.000 0.977 429 Q CA 2.121 57.900 55.803 -0.041 0.000 0.850 429 Q CB -0.225 28.495 28.738 -0.030 0.000 0.901 429 Q HN 0.574 nan 8.270 nan 0.000 0.429 430 M N 0.195 119.776 119.600 -0.031 0.000 2.086 430 M HA -0.202 4.281 4.480 0.005 0.000 0.261 430 M C 1.862 178.141 176.300 -0.034 0.000 1.067 430 M CA 1.567 56.850 55.300 -0.028 0.000 1.116 430 M CB -0.199 32.387 32.600 -0.022 0.000 1.348 430 M HN 0.171 nan 8.290 nan 0.000 0.407 431 E N 0.388 120.565 120.200 -0.040 0.000 2.077 431 E HA -0.164 4.189 4.350 0.005 0.000 0.193 431 E C 2.128 178.693 176.600 -0.059 0.000 0.989 431 E CA 1.235 57.606 56.400 -0.047 0.000 0.800 431 E CB -0.220 29.450 29.700 -0.050 0.000 0.746 431 E HN 0.516 nan 8.360 nan 0.000 0.452 432 A N 1.326 124.106 122.820 -0.068 0.000 1.908 432 A HA -0.148 4.175 4.320 0.005 0.000 0.218 432 A C 2.441 179.989 177.584 -0.060 0.000 1.181 432 A CA 1.868 53.859 52.037 -0.078 0.000 0.627 432 A CB -1.153 17.798 19.000 -0.083 0.000 0.818 432 A HN 0.370 nan 8.150 nan 0.000 0.445 433 G N -0.677 108.095 108.800 -0.047 0.000 2.408 433 G HA2 -0.097 3.866 3.960 0.005 0.000 0.217 433 G HA3 -0.097 3.866 3.960 0.005 0.000 0.217 433 G C 1.571 176.448 174.900 -0.038 0.000 1.150 433 G CA 0.853 45.930 45.100 -0.038 0.000 0.776 433 G HN 0.414 nan 8.290 nan 0.000 0.542 434 L N -0.039 121.161 121.223 -0.039 0.000 2.017 434 L HA -0.119 4.224 4.340 0.005 0.000 0.208 434 L C 3.025 179.869 176.870 -0.043 0.000 1.073 434 L CA 1.170 55.988 54.840 -0.037 0.000 0.745 434 L CB -0.427 41.611 42.059 -0.035 0.000 0.894 434 L HN 0.407 nan 8.230 nan 0.000 0.432 435 C N 0.230 119.498 119.300 -0.052 0.000 2.413 435 C HA -0.237 4.226 4.460 0.005 0.000 0.276 435 C C 2.769 177.724 174.990 -0.058 0.000 1.236 435 C CA 1.718 60.700 59.018 -0.060 0.000 1.735 435 C CB -0.655 27.038 27.740 -0.078 0.000 2.031 435 C HN 0.628 nan 8.230 nan 0.000 0.474 436 E N 0.232 120.398 120.200 -0.056 0.000 2.085 436 E HA -0.252 4.101 4.350 0.005 0.000 0.194 436 E C 2.026 178.601 176.600 -0.042 0.000 0.994 436 E CA 1.848 58.218 56.400 -0.050 0.000 0.801 436 E CB -0.270 29.403 29.700 -0.046 0.000 0.743 436 E HN 0.744 nan 8.360 nan 0.000 0.453 437 E N -0.119 120.059 120.200 -0.038 0.000 2.085 437 E HA -0.270 4.083 4.350 0.005 0.000 0.194 437 E C 2.141 178.719 176.600 -0.037 0.000 0.994 437 E CA 1.328 57.709 56.400 -0.033 0.000 0.801 437 E CB -0.071 29.611 29.700 -0.030 0.000 0.743 437 E HN 0.179 nan 8.360 nan 0.000 0.453 438 Q N 0.775 120.550 119.800 -0.041 0.000 2.119 438 Q HA -0.092 4.251 4.340 0.005 0.000 0.201 438 Q C 1.941 177.910 176.000 -0.051 0.000 0.972 438 Q CA 1.164 56.940 55.803 -0.045 0.000 0.847 438 Q CB -0.081 28.629 28.738 -0.047 0.000 0.903 438 Q HN 0.292 nan 8.270 nan 0.000 0.433 439 L N 0.161 121.353 121.223 -0.052 0.000 2.093 439 L HA -0.171 4.172 4.340 0.005 0.000 0.208 439 L C 1.928 178.771 176.870 -0.046 0.000 1.085 439 L CA 1.021 55.828 54.840 -0.055 0.000 0.755 439 L CB -0.554 41.470 42.059 -0.058 0.000 0.904 439 L HN 0.254 nan 8.230 nan 0.000 0.435 440 N N 0.007 118.684 118.700 -0.039 0.000 2.120 440 N HA -0.195 4.548 4.740 0.005 0.000 0.188 440 N C 1.881 177.373 175.510 -0.030 0.000 1.024 440 N CA 1.215 54.246 53.050 -0.031 0.000 0.852 440 N CB -0.264 38.206 38.487 -0.027 0.000 1.003 440 N HN 0.434 nan 8.380 nan 0.000 0.424 441 Q N 0.359 120.140 119.800 -0.033 0.000 2.084 441 Q HA -0.004 4.339 4.340 0.005 0.000 0.202 441 Q C 2.108 178.085 176.000 -0.038 0.000 0.978 441 Q CA 1.622 57.405 55.803 -0.032 0.000 0.844 441 Q CB -0.152 28.566 28.738 -0.034 0.000 0.898 441 Q HN 0.406 nan 8.270 nan 0.000 0.426 442 A N 1.200 123.990 122.820 -0.050 0.000 1.873 442 A HA -0.231 4.092 4.320 0.005 0.000 0.215 442 A C 1.843 179.402 177.584 -0.043 0.000 1.186 442 A CA 1.739 53.738 52.037 -0.063 0.000 0.616 442 A CB -0.648 18.299 19.000 -0.088 0.000 0.823 442 A HN 0.310 nan 8.150 nan 0.000 0.442 443 D N -0.050 120.329 120.400 -0.035 0.000 2.149 443 D HA -0.071 4.572 4.640 0.005 0.000 0.198 443 D C 2.016 178.309 176.300 -0.012 0.000 0.990 443 D CA 1.564 55.551 54.000 -0.021 0.000 0.839 443 D CB -0.197 40.590 40.800 -0.023 0.000 0.948 443 D HN 0.335 nan 8.370 nan 0.000 0.460 444 A N 0.059 122.870 122.820 -0.015 0.000 1.929 444 A HA -0.004 4.319 4.320 0.005 0.000 0.216 444 A C 2.522 180.103 177.584 -0.005 0.000 1.176 444 A CA 0.544 52.575 52.037 -0.010 0.000 0.628 444 A CB -0.634 18.359 19.000 -0.012 0.000 0.816 444 A HN 0.319 nan 8.150 nan 0.000 0.444 445 L N -0.895 120.323 121.223 -0.009 0.000 2.042 445 L HA -0.192 4.151 4.340 0.005 0.000 0.210 445 L C 2.540 179.418 176.870 0.015 0.000 1.076 445 L CA 0.985 55.824 54.840 -0.002 0.000 0.749 445 L CB -0.477 41.575 42.059 -0.012 0.000 0.893 445 L HN 0.403 nan 8.230 nan 0.000 0.432 446 L N -0.242 120.992 121.223 0.019 0.000 1.990 446 L HA -0.262 4.081 4.340 0.005 0.000 0.213 446 L C 2.689 179.577 176.870 0.031 0.000 1.072 446 L CA 1.874 56.740 54.840 0.044 0.000 0.755 446 L CB -0.848 41.239 42.059 0.046 0.000 0.889 446 L HN 0.293 nan 8.230 nan 0.000 0.432 447 Q N -0.635 119.175 119.800 0.016 0.000 2.124 447 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 447 Q C 2.448 178.454 176.000 0.010 0.000 0.977 447 Q CA 1.682 57.492 55.803 0.011 0.000 0.850 447 Q CB -1.060 27.681 28.738 0.005 0.000 0.901 447 Q HN 0.775 nan 8.270 nan 0.000 0.429 448 S N 0.730 116.435 115.700 0.009 0.000 2.382 448 S HA -0.161 4.312 4.470 0.005 0.000 0.228 448 S C 1.470 176.076 174.600 0.011 0.000 1.027 448 S CA 1.359 59.563 58.200 0.008 0.000 0.991 448 S CB -0.129 63.074 63.200 0.006 0.000 0.823 448 S HN 0.143 nan 8.310 nan 0.000 0.469 449 D N 1.290 121.701 120.400 0.018 0.000 2.123 449 D HA 0.028 4.670 4.640 0.005 0.000 0.200 449 D C 2.098 178.407 176.300 0.015 0.000 0.976 449 D CA 0.943 54.956 54.000 0.022 0.000 0.831 449 D CB -0.497 40.327 40.800 0.040 0.000 0.974 449 D HN 0.312 nan 8.370 nan 0.000 0.469 450 V N 1.564 121.487 119.914 0.016 0.000 2.490 450 V HA -0.231 3.892 4.120 0.005 0.000 0.250 450 V C 2.404 178.501 176.094 0.004 0.000 1.061 450 V CA 2.011 64.316 62.300 0.009 0.000 1.064 450 V CB -0.496 31.333 31.823 0.010 0.000 0.670 450 V HN 0.282 nan 8.190 nan 0.000 0.461 451 R N 0.037 120.540 120.500 0.005 0.000 2.200 451 R HA 0.042 4.385 4.340 0.005 0.000 0.208 451 R C 2.074 178.375 176.300 0.002 0.000 1.033 451 R CA 1.021 57.122 56.100 0.003 0.000 1.000 451 R CB -0.449 29.853 30.300 0.002 0.000 0.906 451 R HN 0.374 nan 8.270 nan 0.000 0.462 452 L N 0.903 122.128 121.223 0.003 0.000 2.056 452 L HA -0.104 4.239 4.340 0.005 0.000 0.207 452 L C 2.418 179.288 176.870 0.000 0.000 1.078 452 L CA 1.256 56.097 54.840 0.002 0.000 0.749 452 L CB -0.393 41.669 42.059 0.004 0.000 0.901 452 L HN 0.220 nan 8.230 nan 0.000 0.433 453 L N -0.436 120.787 121.223 -0.000 0.000 2.083 453 L HA -0.177 4.166 4.340 0.005 0.000 0.209 453 L C 2.795 179.663 176.870 -0.004 0.000 1.083 453 L CA 1.084 55.922 54.840 -0.003 0.000 0.752 453 L CB -0.687 41.369 42.059 -0.006 0.000 0.899 453 L HN 0.231 nan 8.230 nan 0.000 0.433 454 A N -0.123 122.696 122.820 -0.003 0.000 2.070 454 A HA -0.003 4.320 4.320 0.005 0.000 0.220 454 A C 2.037 179.619 177.584 -0.003 0.000 1.159 454 A CA 1.459 53.494 52.037 -0.003 0.000 0.656 454 A CB -0.435 18.564 19.000 -0.002 0.000 0.800 454 A HN 0.373 nan 8.150 nan 0.000 0.453 455 A N -1.349 121.470 122.820 -0.002 0.000 2.577 455 A HA 0.474 4.797 4.320 0.005 0.000 0.280 455 A C 1.395 178.978 177.584 -0.002 0.000 1.331 455 A CA 0.693 52.729 52.037 -0.002 0.000 0.935 455 A CB -1.146 17.853 19.000 -0.001 0.000 1.082 455 A HN 1.772 nan 8.150 nan 0.000 0.525 456 G N 0.131 108.929 108.800 -0.003 0.000 2.249 456 G HA2 -0.262 3.701 3.960 0.005 0.000 0.273 456 G HA3 -0.262 3.701 3.960 0.005 0.000 0.273 456 G C -0.011 174.887 174.900 -0.003 0.000 1.036 456 G CA 0.842 45.940 45.100 -0.004 0.000 0.824 456 G HN 0.615 nan 8.290 nan 0.000 0.504 457 K N -0.740 119.659 120.400 -0.002 0.000 2.318 457 K HA 0.676 4.999 4.320 0.005 0.000 0.249 457 K C 0.457 177.056 176.600 -0.001 0.000 0.942 457 K CA -0.685 55.601 56.287 -0.001 0.000 0.808 457 K CB 2.930 35.429 32.500 -0.000 0.000 1.189 457 K HN 0.534 nan 8.250 nan 0.000 0.428 458 V N 0.663 120.577 119.914 -0.001 0.000 2.732 458 V HA 0.374 4.497 4.120 0.005 0.000 0.297 458 V C -2.322 173.774 176.094 0.004 0.000 1.060 458 V CA -1.691 60.609 62.300 -0.001 0.000 1.038 458 V CB 0.527 32.349 31.823 -0.002 0.000 1.003 458 V HN 0.613 nan 8.190 nan 0.000 0.481 459 P HA 0.169 nan 4.420 nan 0.000 0.265 459 P C -0.592 176.719 177.300 0.019 0.000 1.193 459 P CA 0.284 63.394 63.100 0.016 0.000 0.765 459 P CB 0.612 32.325 31.700 0.021 0.000 0.823 460 Q N 1.726 121.538 119.800 0.020 0.000 2.246 460 Q HA 0.144 4.487 4.340 0.005 0.000 0.222 460 Q C 0.976 176.990 176.000 0.022 0.000 0.851 460 Q CA 0.134 55.948 55.803 0.018 0.000 0.945 460 Q CB 0.577 29.322 28.738 0.011 0.000 1.122 460 Q HN 0.347 nan 8.270 nan 0.000 0.508 461 R N -0.453 120.066 120.500 0.031 0.000 2.565 461 R HA 0.383 4.725 4.340 0.005 0.000 0.347 461 R C 1.235 177.567 176.300 0.054 0.000 1.010 461 R CA 0.487 56.605 56.100 0.030 0.000 1.126 461 R CB 0.233 30.544 30.300 0.018 0.000 1.331 461 R HN 0.092 nan 8.270 nan 0.000 0.552 462 A N 1.268 124.143 122.820 0.092 0.000 1.958 462 A HA -0.145 4.178 4.320 0.005 0.000 0.221 462 A C 2.224 179.900 177.584 0.154 0.000 1.178 462 A CA 2.145 54.298 52.037 0.193 0.000 0.642 462 A CB -0.895 18.206 19.000 0.168 0.000 0.816 462 A HN 0.392 nan 8.150 nan 0.000 0.453 463 G N -1.012 107.835 108.800 0.078 0.000 2.408 463 G HA2 -0.200 3.763 3.960 0.005 0.000 0.217 463 G HA3 -0.200 3.763 3.960 0.005 0.000 0.217 463 G C 1.485 176.380 174.900 -0.008 0.000 1.150 463 G CA 1.066 46.191 45.100 0.041 0.000 0.776 463 G HN 0.675 nan 8.290 nan 0.000 0.542 464 E N -0.155 120.037 120.200 -0.014 0.000 2.046 464 E HA -0.065 4.288 4.350 0.005 0.000 0.190 464 E C 2.650 179.197 176.600 -0.088 0.000 0.982 464 E CA 0.728 57.104 56.400 -0.040 0.000 0.800 464 E CB -0.066 29.619 29.700 -0.024 0.000 0.756 464 E HN 0.180 nan 8.360 nan 0.000 0.449 465 V N 1.499 121.349 119.914 -0.107 0.000 2.380 465 V HA -0.281 3.842 4.120 0.005 0.000 0.251 465 V C 2.355 178.217 176.094 -0.386 0.000 1.063 465 V CA 2.302 64.474 62.300 -0.214 0.000 1.055 465 V CB -0.505 31.191 31.823 -0.211 0.000 0.657 465 V HN 0.386 nan 8.190 nan 0.000 0.455 466 E N -0.236 119.704 120.200 -0.433 0.000 2.152 466 E HA -0.216 4.137 4.350 0.005 0.000 0.192 466 E C 2.494 178.968 176.600 -0.211 0.000 0.983 466 E CA 0.698 56.833 56.400 -0.442 0.000 0.818 466 E CB -0.062 29.510 29.700 -0.214 0.000 0.758 466 E HN 0.393 nan 8.360 nan 0.000 0.467 467 R N 0.790 121.207 120.500 -0.139 0.000 2.062 467 R HA -0.143 4.200 4.340 0.005 0.000 0.231 467 R C 1.485 177.731 176.300 -0.091 0.000 1.136 467 R CA 1.844 57.893 56.100 -0.086 0.000 0.948 467 R CB -0.350 29.915 30.300 -0.058 0.000 0.845 467 R HN 0.187 nan 8.270 nan 0.000 0.430 468 D N 0.890 121.227 120.400 -0.106 0.000 2.158 468 D HA -0.183 4.460 4.640 0.005 0.000 0.197 468 D C 2.005 178.246 176.300 -0.098 0.000 0.995 468 D CA 1.130 55.074 54.000 -0.093 0.000 0.846 468 D CB -0.196 40.547 40.800 -0.095 0.000 0.941 468 D HN 0.288 nan 8.370 nan 0.000 0.456 469 L N 0.460 121.602 121.223 -0.134 0.000 2.131 469 L HA -0.107 4.236 4.340 0.005 0.000 0.206 469 L C 1.935 178.758 176.870 -0.079 0.000 1.087 469 L CA 0.744 55.512 54.840 -0.120 0.000 0.767 469 L CB -0.202 41.752 42.059 -0.175 0.000 0.917 469 L HN -0.123 nan 8.230 nan 0.000 0.441 470 D N 0.575 120.929 120.400 -0.075 0.000 2.104 470 D HA -0.174 4.469 4.640 0.005 0.000 0.194 470 D C 2.169 178.449 176.300 -0.032 0.000 0.994 470 D CA 1.240 55.215 54.000 -0.043 0.000 0.830 470 D CB -0.023 40.753 40.800 -0.040 0.000 0.959 470 D HN 0.230 nan 8.370 nan 0.000 0.452 471 K N 0.559 120.934 120.400 -0.041 0.000 2.002 471 K HA -0.060 4.263 4.320 0.005 0.000 0.209 471 K C 2.170 178.749 176.600 -0.035 0.000 1.048 471 K CA 1.287 57.553 56.287 -0.035 0.000 0.930 471 K CB -0.176 32.301 32.500 -0.039 0.000 0.714 471 K HN 0.037 nan 8.250 nan 0.000 0.438 472 A N 1.827 124.620 122.820 -0.045 0.000 1.972 472 A HA -0.228 4.095 4.320 0.005 0.000 0.219 472 A C 1.998 179.566 177.584 -0.027 0.000 1.169 472 A CA 1.819 53.829 52.037 -0.044 0.000 0.635 472 A CB -0.491 18.475 19.000 -0.057 0.000 0.810 472 A HN 0.358 nan 8.150 nan 0.000 0.446 473 D N -0.108 120.285 120.400 -0.013 0.000 2.117 473 D HA -0.106 4.537 4.640 0.005 0.000 0.197 473 D C 1.992 178.309 176.300 0.028 0.000 0.987 473 D CA 1.636 55.650 54.000 0.024 0.000 0.829 473 D CB 0.008 40.822 40.800 0.024 0.000 0.961 473 D HN 0.355 nan 8.370 nan 0.000 0.460 474 S N 0.129 115.834 115.700 0.009 0.000 2.359 474 S HA -0.153 4.320 4.470 0.005 0.000 0.224 474 S C 2.192 176.792 174.600 -0.000 0.000 1.035 474 S CA 1.156 59.361 58.200 0.008 0.000 1.018 474 S CB -0.223 62.977 63.200 -0.000 0.000 0.876 474 S HN 0.352 nan 8.310 nan 0.000 0.448 475 M N 0.565 120.154 119.600 -0.018 0.000 2.108 475 M HA -0.069 4.414 4.480 0.005 0.000 0.261 475 M C 2.001 178.266 176.300 -0.058 0.000 1.066 475 M CA 1.474 56.752 55.300 -0.037 0.000 1.107 475 M CB -0.621 31.949 32.600 -0.049 0.000 1.356 475 M HN 0.235 nan 8.290 nan 0.000 0.406 476 I N -0.375 120.161 120.570 -0.057 0.000 2.361 476 I HA -0.272 3.901 4.170 0.005 0.000 0.251 476 I C 2.456 178.528 176.117 -0.074 0.000 1.133 476 I CA 1.280 62.503 61.300 -0.128 0.000 1.413 476 I CB -0.262 37.699 38.000 -0.065 0.000 1.073 476 I HN 0.237 nan 8.210 nan 0.000 0.424 477 R N 0.124 120.665 120.500 0.068 0.000 2.115 477 R HA -0.026 4.317 4.340 0.005 0.000 0.226 477 R C 2.251 178.609 176.300 0.097 0.000 1.100 477 R CA 0.932 57.123 56.100 0.152 0.000 0.980 477 R CB -0.128 30.233 30.300 0.102 0.000 0.875 477 R HN 0.334 nan 8.270 nan 0.000 0.445 478 L N 0.474 121.714 121.223 0.029 0.000 2.056 478 L HA -0.180 4.163 4.340 0.005 0.000 0.207 478 L C 2.235 179.101 176.870 -0.008 0.000 1.078 478 L CA 1.282 56.128 54.840 0.010 0.000 0.749 478 L CB -0.382 41.670 42.059 -0.012 0.000 0.901 478 L HN 0.222 nan 8.230 nan 0.000 0.433 479 L N -1.511 119.668 121.223 -0.073 0.000 2.017 479 L HA -0.225 4.118 4.340 0.005 0.000 0.208 479 L C 2.553 179.363 176.870 -0.100 0.000 1.073 479 L CA 1.222 55.979 54.840 -0.139 0.000 0.745 479 L CB -0.578 41.322 42.059 -0.264 0.000 0.894 479 L HN 0.092 nan 8.230 nan 0.000 0.432 480 F N 0.528 120.464 119.950 -0.024 0.000 2.161 480 F HA -0.232 4.297 4.527 0.005 0.000 0.300 480 F C 2.486 178.304 175.800 0.030 0.000 1.089 480 F CA 1.430 59.429 58.000 -0.001 0.000 1.282 480 F CB -0.773 38.217 39.000 -0.018 0.000 1.010 480 F HN 0.175 nan 8.300 nan 0.000 0.485 481 N N 0.367 119.184 118.700 0.195 0.000 2.142 481 N HA -0.162 4.581 4.740 0.005 0.000 0.186 481 N C 1.449 177.004 175.510 0.075 0.000 1.023 481 N CA 1.537 54.655 53.050 0.114 0.000 0.852 481 N CB -0.371 38.161 38.487 0.074 0.000 0.998 481 N HN 0.103 nan 8.380 nan 0.000 0.424 482 D N -0.181 120.246 120.400 0.045 0.000 2.092 482 D HA -0.127 4.516 4.640 0.005 0.000 0.193 482 D C 2.089 178.404 176.300 0.026 0.000 0.994 482 D CA 0.929 54.939 54.000 0.016 0.000 0.828 482 D CB -0.594 40.196 40.800 -0.017 0.000 0.963 482 D HN 0.065 nan 8.370 nan 0.000 0.450 483 V N 0.850 120.798 119.914 0.057 0.000 2.282 483 V HA -0.292 3.831 4.120 0.005 0.000 0.249 483 V C 2.599 178.758 176.094 0.108 0.000 1.057 483 V CA 1.940 64.300 62.300 0.099 0.000 1.032 483 V CB -0.608 31.339 31.823 0.208 0.000 0.645 483 V HN 0.258 nan 8.190 nan 0.000 0.447 484 Q N -0.483 119.391 119.800 0.123 0.000 2.124 484 Q HA -0.211 4.132 4.340 0.005 0.000 0.202 484 Q C 2.257 178.284 176.000 0.045 0.000 0.977 484 Q CA 2.172 58.025 55.803 0.083 0.000 0.850 484 Q CB -0.146 28.640 28.738 0.081 0.000 0.901 484 Q HN 0.706 nan 8.270 nan 0.000 0.429 485 T N 1.246 115.823 114.554 0.039 0.000 2.821 485 T HA -0.094 4.259 4.350 0.005 0.000 0.267 485 T C 1.796 176.507 174.700 0.020 0.000 1.046 485 T CA 0.955 63.069 62.100 0.022 0.000 1.139 485 T CB -0.087 68.790 68.868 0.016 0.000 0.871 485 T HN 0.225 nan 8.240 nan 0.000 0.454 486 L N 0.457 121.690 121.223 0.016 0.000 2.005 486 L HA -0.055 4.288 4.340 0.005 0.000 0.207 486 L C 2.722 179.621 176.870 0.049 0.000 1.072 486 L CA 1.321 56.174 54.840 0.022 0.000 0.744 486 L CB -0.502 41.524 42.059 -0.055 0.000 0.895 486 L HN 0.154 nan 8.230 nan 0.000 0.433 487 K N 0.223 120.646 120.400 0.038 0.000 2.015 487 K HA -0.252 4.071 4.320 0.005 0.000 0.216 487 K C 1.748 178.356 176.600 0.013 0.000 1.052 487 K CA 2.097 58.399 56.287 0.026 0.000 0.937 487 K CB -0.483 32.022 32.500 0.009 0.000 0.719 487 K HN 0.299 nan 8.250 nan 0.000 0.446 488 D N -0.027 120.379 120.400 0.009 0.000 2.133 488 D HA -0.144 4.498 4.640 0.005 0.000 0.192 488 D C 1.828 178.128 176.300 -0.001 0.000 1.001 488 D CA 1.564 55.565 54.000 0.001 0.000 0.844 488 D CB -0.626 40.175 40.800 0.002 0.000 0.944 488 D HN 0.445 nan 8.370 nan 0.000 0.447 489 G N -0.480 108.326 108.800 0.008 0.000 2.776 489 G HA2 -0.179 3.784 3.960 0.005 0.000 0.209 489 G HA3 -0.179 3.784 3.960 0.005 0.000 0.209 489 G C 0.709 175.607 174.900 -0.003 0.000 1.145 489 G CA 0.091 45.192 45.100 0.002 0.000 0.791 489 G HN 0.215 nan 8.290 nan 0.000 0.530 490 R N -0.703 119.800 120.500 0.006 0.000 3.627 490 R HA -0.213 4.130 4.340 0.005 0.000 0.281 490 R C 0.353 176.651 176.300 -0.003 0.000 1.140 490 R CA 0.492 56.588 56.100 -0.006 0.000 0.761 490 R CB -2.372 27.907 30.300 -0.035 0.000 1.181 490 R HN 0.628 nan 8.270 nan 0.000 0.472 491 H N 1.041 120.080 119.070 -0.051 0.000 3.094 491 H HA -0.020 4.539 4.556 0.005 0.000 0.320 491 H C -1.186 174.118 175.328 -0.040 0.000 1.000 491 H CA -0.400 55.616 56.048 -0.053 0.000 1.413 491 H CB 1.129 30.869 29.762 -0.037 0.000 1.405 491 H HN 0.070 nan 8.280 nan 0.000 0.586 492 P HA -0.100 nan 4.420 nan 0.000 0.225 492 P C 0.340 177.696 177.300 0.093 0.000 1.148 492 P CA 1.183 64.263 63.100 -0.033 0.000 0.779 492 P CB 0.350 31.980 31.700 -0.117 0.000 0.780 493 Q N -1.179 118.797 119.800 0.292 0.000 2.179 493 Q HA 0.230 4.573 4.340 0.005 0.000 0.213 493 Q C 1.974 178.053 176.000 0.131 0.000 0.833 493 Q CA -0.028 55.895 55.803 0.200 0.000 0.990 493 Q CB 0.036 28.897 28.738 0.206 0.000 1.132 493 Q HN 0.148 nan 8.270 nan 0.000 0.493 494 G N 1.552 110.431 108.800 0.133 0.000 2.547 494 G HA2 -0.364 3.599 3.960 0.005 0.000 0.221 494 G HA3 -0.364 3.599 3.960 0.005 0.000 0.221 494 G C 1.335 176.284 174.900 0.081 0.000 1.140 494 G CA 1.368 46.509 45.100 0.069 0.000 0.760 494 G HN 0.283 nan 8.290 nan 0.000 0.583 495 E N -0.113 120.124 120.200 0.061 0.000 2.152 495 E HA -0.061 4.292 4.350 0.005 0.000 0.192 495 E C 2.430 179.101 176.600 0.119 0.000 0.983 495 E CA 0.962 57.398 56.400 0.059 0.000 0.818 495 E CB -0.368 29.332 29.700 -0.001 0.000 0.758 495 E HN 0.518 nan 8.360 nan 0.000 0.467 496 Q N 0.140 119.994 119.800 0.091 0.000 2.002 496 Q HA -0.186 4.157 4.340 0.005 0.000 0.204 496 Q C 2.071 178.128 176.000 0.096 0.000 0.988 496 Q CA 2.093 57.947 55.803 0.084 0.000 0.843 496 Q CB -0.247 28.528 28.738 0.062 0.000 0.908 496 Q HN 0.395 nan 8.270 nan 0.000 0.420 497 M N -0.558 119.087 119.600 0.074 0.000 2.267 497 M HA -0.210 4.273 4.480 0.005 0.000 0.263 497 M C 2.094 178.446 176.300 0.086 0.000 1.063 497 M CA 1.401 56.726 55.300 0.041 0.000 1.090 497 M CB -0.806 31.785 32.600 -0.017 0.000 1.392 497 M HN 0.241 nan 8.290 nan 0.000 0.422 498 Y N 1.560 121.888 120.300 0.046 0.000 2.224 498 Y HA -0.154 4.399 4.550 0.005 0.000 0.289 498 Y C 2.495 178.497 175.900 0.169 0.000 1.146 498 Y CA 1.642 59.818 58.100 0.127 0.000 1.182 498 Y CB -0.039 38.493 38.460 0.121 0.000 0.983 498 Y HN 0.062 nan 8.280 nan 0.000 0.524 499 R N -0.081 120.540 120.500 0.201 0.000 2.093 499 R HA -0.075 4.268 4.340 0.005 0.000 0.224 499 R C 2.279 178.635 176.300 0.095 0.000 1.101 499 R CA 1.200 57.394 56.100 0.157 0.000 0.979 499 R CB -0.445 29.944 30.300 0.147 0.000 0.877 499 R HN 0.286 nan 8.270 nan 0.000 0.441 500 R N 1.195 121.717 120.500 0.037 0.000 2.096 500 R HA -0.071 4.272 4.340 0.005 0.000 0.235 500 R C 1.871 178.123 176.300 -0.080 0.000 1.127 500 R CA 1.526 57.619 56.100 -0.010 0.000 0.968 500 R CB -0.757 29.530 30.300 -0.022 0.000 0.861 500 R HN -0.015 nan 8.270 nan 0.000 0.440 501 V N 0.109 119.922 119.914 -0.169 0.000 2.379 501 V HA -0.177 3.946 4.120 0.005 0.000 0.245 501 V C 1.995 177.872 176.094 -0.361 0.000 1.044 501 V CA 1.786 63.846 62.300 -0.401 0.000 1.036 501 V CB -0.831 30.572 31.823 -0.700 0.000 0.664 501 V HN 0.346 nan 8.190 nan 0.000 0.453 502 Y N 1.217 121.346 120.300 -0.285 0.000 2.193 502 Y HA -0.246 4.307 4.550 0.005 0.000 0.285 502 Y C 2.721 178.640 175.900 0.032 0.000 1.166 502 Y CA 1.779 59.861 58.100 -0.030 0.000 1.181 502 Y CB -0.127 38.279 38.460 -0.090 0.000 0.976 502 Y HN 0.078 nan 8.280 nan 0.000 0.520 503 R N -0.426 120.121 120.500 0.078 0.000 2.148 503 R HA -0.118 4.225 4.340 0.005 0.000 0.227 503 R C 2.142 178.406 176.300 -0.060 0.000 1.103 503 R CA 1.376 57.488 56.100 0.021 0.000 0.983 503 R CB -0.356 29.968 30.300 0.041 0.000 0.874 503 R HN 0.403 nan 8.270 nan 0.000 0.451 504 L N -0.724 120.442 121.223 -0.094 0.000 2.109 504 L HA -0.164 4.179 4.340 0.005 0.000 0.207 504 L C 2.666 179.476 176.870 -0.101 0.000 1.086 504 L CA 1.092 55.867 54.840 -0.109 0.000 0.760 504 L CB -0.586 41.385 42.059 -0.146 0.000 0.910 504 L HN 0.316 nan 8.230 nan 0.000 0.437 505 H N 0.921 119.866 119.070 -0.209 0.000 2.353 505 H HA -0.138 4.421 4.556 0.005 0.000 0.300 505 H C 2.006 177.218 175.328 -0.195 0.000 1.090 505 H CA 1.427 57.369 56.048 -0.176 0.000 1.327 505 H CB 0.385 30.063 29.762 -0.140 0.000 1.383 505 H HN 0.267 nan 8.280 nan 0.000 0.508 506 K N 0.331 120.556 120.400 -0.292 0.000 2.057 506 K HA -0.099 4.224 4.320 0.005 0.000 0.206 506 K C 2.423 178.908 176.600 -0.191 0.000 1.050 506 K CA 0.359 56.487 56.287 -0.265 0.000 0.935 506 K CB 0.012 32.417 32.500 -0.157 0.000 0.715 506 K HN 0.224 nan 8.250 nan 0.000 0.439 507 R N 1.051 121.468 120.500 -0.139 0.000 2.096 507 R HA -0.166 4.177 4.340 0.005 0.000 0.240 507 R C 2.395 178.618 176.300 -0.128 0.000 1.139 507 R CA 1.161 57.197 56.100 -0.106 0.000 0.952 507 R CB -0.731 29.519 30.300 -0.083 0.000 0.854 507 R HN 0.164 nan 8.270 nan 0.000 0.436 508 L N 0.743 121.864 121.223 -0.169 0.000 2.017 508 L HA -0.140 4.203 4.340 0.005 0.000 0.208 508 L C 2.254 179.013 176.870 -0.186 0.000 1.073 508 L CA 1.546 56.286 54.840 -0.166 0.000 0.745 508 L CB -0.525 41.435 42.059 -0.166 0.000 0.894 508 L HN -0.115 nan 8.230 nan 0.000 0.432 509 V N 0.162 119.901 119.914 -0.292 0.000 2.295 509 V HA -0.290 3.833 4.120 0.005 0.000 0.246 509 V C 2.829 178.851 176.094 -0.119 0.000 1.049 509 V CA 1.630 63.793 62.300 -0.229 0.000 1.024 509 V CB -1.433 30.198 31.823 -0.319 0.000 0.648 509 V HN 0.622 nan 8.190 nan 0.000 0.447 510 A N 0.130 122.885 122.820 -0.108 0.000 1.908 510 A HA -0.211 4.112 4.320 0.005 0.000 0.218 510 A C 2.144 179.707 177.584 -0.035 0.000 1.181 510 A CA 2.230 54.232 52.037 -0.059 0.000 0.627 510 A CB -0.586 18.383 19.000 -0.051 0.000 0.818 510 A HN 0.554 nan 8.150 nan 0.000 0.445 511 I N -1.496 119.049 120.570 -0.043 0.000 2.353 511 I HA -0.163 4.010 4.170 0.005 0.000 0.248 511 I C 2.610 178.740 176.117 0.021 0.000 1.119 511 I CA 1.481 62.771 61.300 -0.017 0.000 1.417 511 I CB -0.279 37.697 38.000 -0.039 0.000 1.078 511 I HN 0.287 nan 8.210 nan 0.000 0.421 512 R N 0.836 121.336 120.500 0.001 0.000 2.073 512 R HA -0.141 4.202 4.340 0.005 0.000 0.234 512 R C 2.308 178.668 176.300 0.100 0.000 1.134 512 R CA 2.092 58.226 56.100 0.057 0.000 0.952 512 R CB -0.429 29.874 30.300 0.005 0.000 0.850 512 R HN 0.225 nan 8.270 nan 0.000 0.433 513 T N 0.453 115.027 114.554 0.035 0.000 2.635 513 T HA -0.223 4.130 4.350 0.005 0.000 0.267 513 T C 1.564 176.283 174.700 0.031 0.000 1.040 513 T CA 1.847 63.961 62.100 0.023 0.000 1.156 513 T CB -0.394 68.472 68.868 -0.002 0.000 0.863 513 T HN 0.363 nan 8.240 nan 0.000 0.430 514 E N 0.215 120.437 120.200 0.037 0.000 2.204 514 E HA -0.149 4.204 4.350 0.005 0.000 0.195 514 E C 1.785 178.419 176.600 0.057 0.000 0.990 514 E CA 1.023 57.444 56.400 0.034 0.000 0.821 514 E CB -0.407 29.313 29.700 0.033 0.000 0.750 514 E HN 0.731 nan 8.360 nan 0.000 0.477 515 Y N 0.382 120.668 120.300 -0.022 0.000 2.286 515 Y HA 0.070 4.623 4.550 0.005 0.000 0.293 515 Y C 1.524 177.414 175.900 -0.016 0.000 1.124 515 Y CA 1.892 59.980 58.100 -0.019 0.000 1.178 515 Y CB -0.363 38.085 38.460 -0.021 0.000 1.010 515 Y HN 0.083 nan 8.280 nan 0.000 0.536 516 N N 0.170 118.818 118.700 -0.087 0.000 2.166 516 N HA -0.169 4.574 4.740 0.005 0.000 0.186 516 N C 1.630 177.047 175.510 -0.154 0.000 1.019 516 N CA 1.630 54.587 53.050 -0.155 0.000 0.856 516 N CB -0.186 38.289 38.487 -0.021 0.000 0.993 516 N HN 0.336 nan 8.380 nan 0.000 0.426 517 L N -0.181 120.984 121.223 -0.097 0.000 2.131 517 L HA 0.002 4.345 4.340 0.005 0.000 0.206 517 L C 2.388 179.201 176.870 -0.097 0.000 1.087 517 L CA 0.786 55.580 54.840 -0.077 0.000 0.767 517 L CB -0.052 41.982 42.059 -0.042 0.000 0.917 517 L HN 0.040 nan 8.230 nan 0.000 0.441 518 R N 0.087 120.519 120.500 -0.112 0.000 2.189 518 R HA 0.163 4.506 4.340 0.005 0.000 0.203 518 R C 0.982 177.200 176.300 -0.136 0.000 1.012 518 R CA 0.995 57.040 56.100 -0.091 0.000 1.015 518 R CB 0.271 30.544 30.300 -0.045 0.000 0.938 518 R HN 0.250 nan 8.270 nan 0.000 0.472 519 L N -0.262 120.799 121.223 -0.270 0.000 3.431 519 L HA 0.441 4.784 4.340 0.005 0.000 0.316 519 L C -0.613 176.000 176.870 -0.428 0.000 1.305 519 L CA -0.323 54.319 54.840 -0.329 0.000 0.995 519 L CB 0.573 42.427 42.059 -0.341 0.000 1.411 519 L HN -0.108 nan 8.230 nan 0.000 0.610 520 K N 0.000 120.205 120.400 -0.325 0.000 2.780 520 K HA 0.000 4.323 4.320 0.005 0.000 0.191 520 K CA 0.000 56.136 56.287 -0.252 0.000 0.838 520 K CB 0.000 32.290 32.500 -0.350 0.000 1.064 520 K HN 0.000 nan 8.250 nan 0.000 0.543