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 1slq_1_C DATA FIRST_RESID 252 DATA SEQUENCE EDIVVSKTSL WKEMQYNRDI TIRFKFASSI VKSGGLGYKW SEISFKPANY DATA SEQUENCE QYTYTRDGEE VTAHTTCSVN GMNDFNFNGG SLPTDFVISR YEVIKENSYV DATA SEQUENCE YVDYWDDSQA FRNMVYVRSL AANLNSVICT GGDYSFALPV GQWPVMTGGA DATA SEQUENCE VSLHSAGVTL STQFTDFVSL NSLRFRFRLT VEEPSFSITR TRVSRLYGLP DATA SEQUENCE AANPNNGKEY YEVAGRFSLI SLVPSNDDYQ TPITNSVTVR QDLERQLGEL DATA SEQUENCE REEFNALSQE IAMSQL 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 252 E HA 0.000 nan 4.350 nan 0.000 0.291 252 E C 0.000 176.582 176.600 -0.029 0.000 1.382 252 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 252 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 253 D N 1.400 121.782 120.400 -0.031 0.000 2.375 253 D HA 0.463 5.103 4.640 0.000 0.000 0.247 253 D C -0.565 175.669 176.300 -0.109 0.000 1.061 253 D CA -0.219 53.731 54.000 -0.083 0.000 0.834 253 D CB 1.862 42.619 40.800 -0.072 0.000 1.247 253 D HN 0.224 nan 8.370 nan 0.000 0.489 254 I N 1.025 121.507 120.570 -0.147 0.000 2.441 254 I HA 0.249 4.419 4.170 0.000 0.000 0.295 254 I C -0.009 176.019 176.117 -0.148 0.000 0.994 254 I CA -1.175 60.056 61.300 -0.116 0.000 1.144 254 I CB 2.131 40.081 38.000 -0.083 0.000 1.314 254 I HN -0.071 nan 8.210 nan 0.000 0.445 255 V N 6.958 126.811 119.914 -0.101 0.000 2.385 255 V HA 0.087 4.207 4.120 0.000 0.000 0.269 255 V C 0.923 176.981 176.094 -0.061 0.000 1.043 255 V CA -0.232 62.016 62.300 -0.088 0.000 0.906 255 V CB 1.256 33.049 31.823 -0.051 0.000 0.995 255 V HN 0.647 nan 8.190 nan 0.000 0.467 256 V N 3.678 123.556 119.914 -0.060 0.000 2.300 256 V HA 0.008 4.128 4.120 0.000 0.000 0.241 256 V C 1.030 177.111 176.094 -0.021 0.000 1.034 256 V CA 1.379 63.656 62.300 -0.038 0.000 1.021 256 V CB 0.101 31.902 31.823 -0.036 0.000 0.662 256 V HN 0.837 nan 8.190 nan 0.000 0.458 257 S N -1.677 114.016 115.700 -0.012 0.000 2.806 257 S HA 0.728 5.198 4.470 0.000 0.000 0.306 257 S C -0.799 173.813 174.600 0.019 0.000 1.167 257 S CA -0.704 57.497 58.200 0.001 0.000 0.847 257 S CB 2.672 65.870 63.200 -0.003 0.000 1.216 257 S HN 0.402 nan 8.310 nan 0.000 0.532 258 K N 1.348 121.765 120.400 0.029 0.000 2.577 258 K HA 0.293 4.613 4.320 0.000 0.000 0.267 258 K C -1.113 175.518 176.600 0.052 0.000 0.979 258 K CA -0.192 56.125 56.287 0.051 0.000 0.942 258 K CB 0.772 33.295 32.500 0.039 0.000 1.343 258 K HN 0.865 nan 8.250 nan 0.000 0.436 259 T N -0.546 114.056 114.554 0.081 0.000 2.889 259 T HA 0.311 4.661 4.350 0.000 0.000 0.278 259 T C 1.155 175.896 174.700 0.069 0.000 0.995 259 T CA -0.285 61.859 62.100 0.073 0.000 0.966 259 T CB 1.310 70.235 68.868 0.095 0.000 1.237 259 T HN 0.336 nan 8.240 nan 0.000 0.591 260 S N -0.054 115.679 115.700 0.054 0.000 2.387 260 S HA -0.037 4.433 4.470 0.000 0.000 0.230 260 S C 1.678 176.283 174.600 0.009 0.000 1.035 260 S CA 1.362 59.581 58.200 0.031 0.000 1.014 260 S CB -0.591 62.624 63.200 0.025 0.000 0.836 260 S HN 0.575 nan 8.310 nan 0.000 0.466 261 L N -2.728 118.496 121.223 0.002 0.000 2.685 261 L HA 0.329 4.669 4.340 0.000 0.000 0.235 261 L C 0.459 177.181 176.870 -0.247 0.000 1.070 261 L CA -0.146 54.613 54.840 -0.135 0.000 0.888 261 L CB 0.162 42.091 42.059 -0.218 0.000 1.203 261 L HN 0.277 nan 8.230 nan 0.000 0.499 262 W N 1.193 122.483 121.300 -0.016 0.000 2.492 262 W HA 0.494 5.154 4.660 0.000 0.000 0.373 262 W C -0.231 176.287 176.519 -0.002 0.000 1.323 262 W CA -0.355 56.981 57.345 -0.015 0.000 1.406 262 W CB 0.997 30.436 29.460 -0.034 0.000 1.398 262 W HN -0.256 nan 8.180 nan 0.000 0.671 263 K N 0.277 120.897 120.400 0.367 0.000 2.583 263 K HA 0.311 4.631 4.320 0.000 0.000 0.260 263 K C -1.709 174.996 176.600 0.175 0.000 0.931 263 K CA -0.928 55.474 56.287 0.192 0.000 0.849 263 K CB 1.787 34.363 32.500 0.127 0.000 1.347 263 K HN 0.450 nan 8.250 nan 0.000 0.425 264 E N 4.864 125.115 120.200 0.085 0.000 2.055 264 E HA 0.287 4.637 4.350 0.000 0.000 0.274 264 E C -0.930 175.669 176.600 -0.001 0.000 0.949 264 E CA -0.524 55.903 56.400 0.045 0.000 0.775 264 E CB 0.890 30.593 29.700 0.005 0.000 1.097 264 E HN 0.508 nan 8.360 nan 0.000 0.404 265 M N 2.962 122.554 119.600 -0.014 0.000 2.508 265 M HA 0.255 4.735 4.480 0.000 0.000 0.327 265 M C -0.520 175.639 176.300 -0.236 0.000 1.160 265 M CA -0.794 54.388 55.300 -0.196 0.000 0.980 265 M CB 2.247 34.600 32.600 -0.412 0.000 1.693 265 M HN 0.415 nan 8.290 nan 0.000 0.452 266 Q N 2.213 121.836 119.800 -0.295 0.000 2.372 266 Q HA 0.356 4.696 4.340 0.000 0.000 0.259 266 Q C -2.035 173.818 176.000 -0.245 0.000 0.993 266 Q CA -0.373 55.335 55.803 -0.158 0.000 0.854 266 Q CB 0.920 29.612 28.738 -0.077 0.000 1.231 266 Q HN 0.571 nan 8.270 nan 0.000 0.462 267 Y N 2.620 122.951 120.300 0.052 0.000 2.326 267 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 267 Y C -0.044 175.876 175.900 0.034 0.000 1.023 267 Y CA -0.664 57.465 58.100 0.047 0.000 1.143 267 Y CB 1.219 39.722 38.460 0.072 0.000 1.183 267 Y HN 0.517 nan 8.280 nan 0.000 0.485 268 N N 4.997 123.716 118.700 0.031 0.000 2.531 268 N HA 0.379 5.119 4.740 0.000 0.000 0.268 268 N C -0.831 174.486 175.510 -0.323 0.000 1.023 268 N CA -0.655 52.294 53.050 -0.167 0.000 0.896 268 N CB 1.443 39.874 38.487 -0.093 0.000 1.233 268 N HN 0.500 nan 8.380 nan 0.000 0.512 269 R N 0.718 120.732 120.500 -0.809 0.000 2.837 269 R HA 0.483 4.823 4.340 0.000 0.000 0.271 269 R C -0.914 175.033 176.300 -0.589 0.000 0.993 269 R CA -0.663 55.067 56.100 -0.617 0.000 0.931 269 R CB 1.763 31.808 30.300 -0.425 0.000 1.206 269 R HN 0.380 nan 8.270 nan 0.000 0.474 270 D N 2.471 122.739 120.400 -0.220 0.000 2.192 270 D HA 0.515 5.155 4.640 0.000 0.000 0.246 270 D C 0.322 176.634 176.300 0.021 0.000 1.042 270 D CA -0.298 53.642 54.000 -0.101 0.000 0.847 270 D CB 1.905 42.676 40.800 -0.048 0.000 1.186 270 D HN 0.404 nan 8.370 nan 0.000 0.461 271 I N -2.428 118.153 120.570 0.019 0.000 3.042 271 I HA 0.565 4.735 4.170 0.000 0.000 0.310 271 I C -0.746 175.282 176.117 -0.148 0.000 1.117 271 I CA -0.800 60.528 61.300 0.046 0.000 1.003 271 I CB 2.514 40.504 38.000 -0.016 0.000 1.228 271 I HN -0.032 nan 8.210 nan 0.000 0.443 272 T N 4.444 118.813 114.554 -0.308 0.000 2.842 272 T HA 0.566 4.916 4.350 0.000 0.000 0.308 272 T C -0.206 174.309 174.700 -0.308 0.000 1.041 272 T CA -0.171 61.638 62.100 -0.485 0.000 0.964 272 T CB 0.543 68.820 68.868 -0.985 0.000 0.972 272 T HN 0.362 nan 8.240 nan 0.000 0.460 273 I N 3.877 124.333 120.570 -0.191 0.000 2.312 273 I HA 0.388 4.558 4.170 0.000 0.000 0.291 273 I C 0.507 176.649 176.117 0.042 0.000 1.031 273 I CA -0.573 60.742 61.300 0.025 0.000 1.293 273 I CB 0.662 38.641 38.000 -0.035 0.000 1.403 273 I HN 0.297 nan 8.210 nan 0.000 0.484 274 R N 7.195 127.612 120.500 -0.139 0.000 2.393 274 R HA 0.633 4.973 4.340 0.000 0.000 0.315 274 R C -0.986 175.481 176.300 0.277 0.000 0.952 274 R CA -0.537 55.335 56.100 -0.379 0.000 0.842 274 R CB 1.521 30.917 30.300 -1.506 0.000 1.163 274 R HN 0.569 nan 8.270 nan 0.000 0.450 275 F N -0.430 119.600 119.950 0.133 0.000 2.640 275 F HA 0.729 5.256 4.527 0.000 0.000 0.324 275 F C -0.647 175.180 175.800 0.045 0.000 1.077 275 F CA -1.259 56.858 58.000 0.194 0.000 0.965 275 F CB 1.755 40.820 39.000 0.109 0.000 1.351 275 F HN 0.178 nan 8.300 nan 0.000 0.487 276 K N 0.176 120.559 120.400 -0.029 0.000 2.372 276 K HA 0.698 5.018 4.320 0.000 0.000 0.251 276 K C -2.010 174.546 176.600 -0.072 0.000 1.055 276 K CA -0.750 55.450 56.287 -0.145 0.000 0.879 276 K CB 2.107 34.539 32.500 -0.114 0.000 1.384 276 K HN 0.684 nan 8.250 nan 0.000 0.465 277 F N -0.079 119.961 119.950 0.149 0.000 2.639 277 F HA 0.771 5.298 4.527 0.000 0.000 0.339 277 F C -0.476 175.421 175.800 0.161 0.000 1.071 277 F CA -0.599 57.532 58.000 0.219 0.000 0.994 277 F CB 2.375 41.529 39.000 0.257 0.000 1.341 277 F HN 0.560 nan 8.300 nan 0.000 0.498 278 A N 0.643 123.726 122.820 0.438 0.000 2.589 278 A HA 0.736 5.056 4.320 0.000 0.000 0.296 278 A C -1.537 176.158 177.584 0.185 0.000 1.062 278 A CA -0.555 51.628 52.037 0.243 0.000 0.686 278 A CB 1.454 20.575 19.000 0.201 0.000 1.282 278 A HN 0.891 nan 8.150 nan 0.000 0.404 279 S N 0.194 115.931 115.700 0.062 0.000 2.543 279 S HA 0.725 5.196 4.470 0.000 0.000 0.271 279 S C -0.666 173.912 174.600 -0.038 0.000 1.148 279 S CA -0.542 57.635 58.200 -0.039 0.000 0.914 279 S CB 1.547 64.623 63.200 -0.206 0.000 1.096 279 S HN 0.930 nan 8.310 nan 0.000 0.471 280 S N 1.950 117.632 115.700 -0.030 0.000 2.475 280 S HA 0.544 5.014 4.470 0.000 0.000 0.281 280 S C -0.375 174.199 174.600 -0.044 0.000 1.198 280 S CA -0.600 57.590 58.200 -0.018 0.000 1.063 280 S CB -0.173 63.032 63.200 0.008 0.000 0.972 280 S HN 0.620 nan 8.310 nan 0.000 0.486 281 I N 3.962 124.509 120.570 -0.038 0.000 2.410 281 I HA 0.370 4.540 4.170 0.000 0.000 0.286 281 I C -0.932 175.189 176.117 0.006 0.000 1.009 281 I CA -0.719 60.565 61.300 -0.027 0.000 1.111 281 I CB 1.731 39.686 38.000 -0.074 0.000 1.262 281 I HN 0.231 nan 8.210 nan 0.000 0.443 282 V N 6.392 126.319 119.914 0.022 0.000 2.378 282 V HA 0.341 4.461 4.120 0.000 0.000 0.288 282 V C 0.069 176.122 176.094 -0.068 0.000 1.016 282 V CA -0.831 61.455 62.300 -0.023 0.000 0.840 282 V CB 1.575 33.388 31.823 -0.017 0.000 0.994 282 V HN 0.636 nan 8.190 nan 0.000 0.431 283 K N 2.701 122.973 120.400 -0.212 0.000 2.144 283 K HA 0.522 4.842 4.320 0.000 0.000 0.270 283 K C 0.121 176.556 176.600 -0.276 0.000 1.005 283 K CA -0.269 55.733 56.287 -0.475 0.000 0.932 283 K CB 1.036 33.096 32.500 -0.733 0.000 1.021 283 K HN 0.718 nan 8.250 nan 0.000 0.462 284 S N 0.846 116.405 115.700 -0.235 0.000 2.632 284 S HA 0.350 4.820 4.470 0.000 0.000 0.271 284 S C 0.264 174.792 174.600 -0.121 0.000 1.260 284 S CA -0.816 57.312 58.200 -0.121 0.000 1.010 284 S CB 1.533 64.705 63.200 -0.047 0.000 0.965 284 S HN 0.794 nan 8.310 nan 0.000 0.534 285 G N -0.355 108.403 108.800 -0.070 0.000 2.653 285 G HA2 0.549 4.509 3.960 0.000 0.000 0.265 285 G HA3 0.549 4.509 3.960 0.000 0.000 0.265 285 G C 0.501 175.388 174.900 -0.022 0.000 1.237 285 G CA 0.129 45.199 45.100 -0.049 0.000 0.946 285 G HN 1.251 nan 8.290 nan 0.000 0.522 286 G N -1.568 107.228 108.800 -0.007 0.000 2.451 286 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 286 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 286 G C 1.002 175.919 174.900 0.028 0.000 1.248 286 G CA -0.061 45.044 45.100 0.007 0.000 0.989 286 G HN 1.014 nan 8.290 nan 0.000 0.559 287 L N 1.569 122.810 121.223 0.031 0.000 2.197 287 L HA 0.104 4.444 4.340 0.000 0.000 0.215 287 L C 2.333 179.339 176.870 0.226 0.000 1.095 287 L CA 2.079 56.964 54.840 0.075 0.000 0.764 287 L CB -0.696 41.304 42.059 -0.097 0.000 0.897 287 L HN 2.396 nan 8.230 nan 0.000 0.436 288 G N -2.153 106.760 108.800 0.189 0.000 2.207 288 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 288 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 288 G C 0.013 175.078 174.900 0.275 0.000 1.053 288 G CA -0.141 45.024 45.100 0.108 0.000 0.764 288 G HN 0.256 nan 8.290 nan 0.000 0.495 289 Y N -0.321 120.055 120.300 0.127 0.000 2.430 289 Y HA 0.312 4.862 4.550 0.000 0.000 0.248 289 Y C 1.243 177.398 175.900 0.425 0.000 1.108 289 Y CA -0.072 58.238 58.100 0.350 0.000 1.264 289 Y CB 0.703 39.317 38.460 0.258 0.000 1.172 289 Y HN 0.126 nan 8.280 nan 0.000 0.520 290 K N 0.250 120.858 120.400 0.346 0.000 2.265 290 K HA 0.165 4.485 4.320 0.000 0.000 0.267 290 K C -0.843 175.877 176.600 0.200 0.000 0.994 290 K CA -0.270 56.168 56.287 0.252 0.000 0.860 290 K CB 1.293 33.861 32.500 0.114 0.000 1.099 290 K HN 0.093 nan 8.250 nan 0.000 0.448 291 W N 1.568 122.893 121.300 0.043 0.000 2.433 291 W HA 0.084 4.744 4.660 0.000 0.000 0.315 291 W C 1.464 178.013 176.519 0.049 0.000 1.087 291 W CA -0.323 57.079 57.345 0.094 0.000 1.205 291 W CB 2.121 31.704 29.460 0.205 0.000 1.288 291 W HN 0.663 nan 8.180 nan 0.000 0.504 292 S N 2.449 118.246 115.700 0.162 0.000 2.317 292 S HA -0.062 4.408 4.470 0.000 0.000 0.212 292 S C 0.287 174.967 174.600 0.134 0.000 1.030 292 S CA 1.142 59.405 58.200 0.105 0.000 0.970 292 S CB 0.135 63.354 63.200 0.032 0.000 0.928 292 S HN 0.609 nan 8.310 nan 0.000 0.451 293 E N -0.945 119.336 120.200 0.134 0.000 2.413 293 E HA 0.537 4.887 4.350 0.000 0.000 0.277 293 E C -1.521 175.144 176.600 0.107 0.000 0.958 293 E CA -0.848 55.625 56.400 0.121 0.000 0.779 293 E CB 1.320 31.062 29.700 0.071 0.000 1.278 293 E HN 0.332 nan 8.360 nan 0.000 0.456 294 I N 2.625 123.245 120.570 0.083 0.000 2.796 294 I HA 0.175 4.345 4.170 0.000 0.000 0.277 294 I C -0.467 175.603 176.117 -0.079 0.000 1.331 294 I CA -0.511 60.777 61.300 -0.021 0.000 0.983 294 I CB 1.263 39.240 38.000 -0.037 0.000 1.410 294 I HN 0.638 nan 8.210 nan 0.000 0.561 295 S N 2.660 118.325 115.700 -0.058 0.000 2.713 295 S HA 0.691 5.161 4.470 0.000 0.000 0.283 295 S C -0.328 174.214 174.600 -0.098 0.000 1.161 295 S CA -0.507 57.679 58.200 -0.024 0.000 0.999 295 S CB 1.498 64.736 63.200 0.063 0.000 1.039 295 S HN 0.187 nan 8.310 nan 0.000 0.548 296 F N 1.077 121.058 119.950 0.053 0.000 2.375 296 F HA 0.662 5.189 4.527 0.000 0.000 0.317 296 F C 0.741 176.591 175.800 0.084 0.000 1.124 296 F CA -0.411 57.637 58.000 0.080 0.000 1.050 296 F CB 1.158 40.221 39.000 0.104 0.000 1.314 296 F HN 0.805 nan 8.300 nan 0.000 0.511 297 K N -0.504 120.098 120.400 0.336 0.000 2.597 297 K HA 0.465 4.785 4.320 0.000 0.000 0.282 297 K C -3.363 173.370 176.600 0.220 0.000 0.975 297 K CA -2.051 54.366 56.287 0.217 0.000 0.867 297 K CB 1.222 33.813 32.500 0.152 0.000 1.465 297 K HN 0.075 nan 8.250 nan 0.000 0.417 298 P HA 0.040 nan 4.420 nan 0.000 0.264 298 P C -1.255 176.156 177.300 0.184 0.000 1.183 298 P CA 0.079 63.282 63.100 0.172 0.000 0.763 298 P CB 0.668 32.459 31.700 0.151 0.000 0.807 299 A N 3.455 126.391 122.820 0.193 0.000 2.310 299 A HA 0.409 4.729 4.320 0.000 0.000 0.304 299 A C -0.363 177.339 177.584 0.196 0.000 1.231 299 A CA -0.664 51.488 52.037 0.191 0.000 0.799 299 A CB 0.219 19.339 19.000 0.200 0.000 1.162 299 A HN 0.558 nan 8.150 nan 0.000 0.486 300 N N 1.050 119.858 118.700 0.180 0.000 2.518 300 N HA 0.504 5.244 4.740 0.000 0.000 0.283 300 N C -1.253 174.343 175.510 0.143 0.000 1.119 300 N CA 0.035 53.163 53.050 0.130 0.000 0.983 300 N CB 1.084 39.641 38.487 0.118 0.000 1.139 300 N HN 0.633 nan 8.380 nan 0.000 0.465 301 Y N 1.557 121.781 120.300 -0.127 0.000 2.358 301 Y HA 0.184 4.734 4.550 0.000 0.000 0.324 301 Y C -1.660 174.179 175.900 -0.101 0.000 1.123 301 Y CA -0.968 57.111 58.100 -0.036 0.000 1.067 301 Y CB 1.116 39.643 38.460 0.111 0.000 1.230 301 Y HN 0.541 nan 8.280 nan 0.000 0.429 302 Q N 6.014 125.424 119.800 -0.650 0.000 2.340 302 Q HA 0.675 5.015 4.340 0.000 0.000 0.268 302 Q C -1.746 173.859 176.000 -0.657 0.000 1.031 302 Q CA -0.792 54.642 55.803 -0.616 0.000 0.804 302 Q CB 2.593 31.110 28.738 -0.368 0.000 1.286 302 Q HN 0.652 nan 8.270 nan 0.000 0.448 303 Y N -1.124 118.850 120.300 -0.543 0.000 2.833 303 Y HA 0.866 5.416 4.550 0.000 0.000 0.319 303 Y C -0.658 175.171 175.900 -0.117 0.000 1.254 303 Y CA -1.144 56.740 58.100 -0.359 0.000 1.138 303 Y CB 1.499 39.750 38.460 -0.348 0.000 1.352 303 Y HN 0.605 nan 8.280 nan 0.000 0.546 304 T N -0.464 114.210 114.554 0.200 0.000 3.187 304 T HA 0.484 4.834 4.350 0.000 0.000 0.328 304 T C -1.591 173.232 174.700 0.206 0.000 0.951 304 T CA -0.622 61.531 62.100 0.088 0.000 1.049 304 T CB -0.299 68.581 68.868 0.021 0.000 1.015 304 T HN 0.844 nan 8.240 nan 0.000 0.461 305 Y N 0.089 120.485 120.300 0.161 0.000 2.485 305 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 305 Y C 0.073 176.029 175.900 0.093 0.000 0.998 305 Y CA -1.349 56.831 58.100 0.134 0.000 1.059 305 Y CB 1.168 39.727 38.460 0.165 0.000 1.234 305 Y HN 0.605 nan 8.280 nan 0.000 0.461 306 T N 1.361 116.033 114.554 0.197 0.000 2.737 306 T HA 0.340 4.690 4.350 0.000 0.000 0.296 306 T C -0.276 174.532 174.700 0.180 0.000 0.922 306 T CA -0.776 61.382 62.100 0.097 0.000 1.079 306 T CB 0.582 69.504 68.868 0.089 0.000 0.892 306 T HN 0.903 nan 8.240 nan 0.000 0.514 307 R N 2.873 123.419 120.500 0.078 0.000 2.349 307 R HA 0.167 4.507 4.340 0.000 0.000 0.299 307 R C -0.497 175.853 176.300 0.085 0.000 1.027 307 R CA -0.629 55.560 56.100 0.149 0.000 0.958 307 R CB 0.371 30.737 30.300 0.111 0.000 1.047 307 R HN 0.599 nan 8.270 nan 0.000 0.468 308 D N 3.868 124.320 120.400 0.088 0.000 2.999 308 D HA -0.071 4.569 4.640 0.000 0.000 0.276 308 D C 0.799 177.121 176.300 0.036 0.000 1.481 308 D CA 1.928 55.960 54.000 0.054 0.000 1.095 308 D CB 0.353 41.180 40.800 0.046 0.000 1.165 308 D HN 0.906 nan 8.370 nan 0.000 0.599 309 G N 2.488 111.306 108.800 0.029 0.000 3.033 309 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 309 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 309 G C 0.272 175.178 174.900 0.010 0.000 1.078 309 G CA 0.255 45.365 45.100 0.017 0.000 0.805 309 G HN 0.554 nan 8.290 nan 0.000 0.472 310 E N -0.821 119.382 120.200 0.005 0.000 2.350 310 E HA 0.703 5.053 4.350 0.000 0.000 0.243 310 E C -1.506 175.075 176.600 -0.032 0.000 0.959 310 E CA -0.963 55.430 56.400 -0.012 0.000 0.883 310 E CB 0.832 30.518 29.700 -0.023 0.000 1.820 310 E HN -0.042 nan 8.360 nan 0.000 0.441 311 E N 1.063 121.231 120.200 -0.054 0.000 2.092 311 E HA 0.382 4.732 4.350 0.000 0.000 0.271 311 E C -0.895 175.614 176.600 -0.151 0.000 0.919 311 E CA -0.503 55.847 56.400 -0.083 0.000 0.760 311 E CB 1.802 31.472 29.700 -0.050 0.000 1.106 311 E HN 0.319 nan 8.360 nan 0.000 0.408 312 V N 2.406 122.150 119.914 -0.283 0.000 2.837 312 V HA 0.487 4.607 4.120 0.000 0.000 0.310 312 V C 0.302 176.188 176.094 -0.347 0.000 1.059 312 V CA -0.525 61.542 62.300 -0.389 0.000 1.004 312 V CB 2.012 33.393 31.823 -0.735 0.000 1.045 312 V HN 0.599 nan 8.190 nan 0.000 0.465 313 T N 2.598 116.969 114.554 -0.306 0.000 2.963 313 T HA 0.694 5.044 4.350 0.000 0.000 0.328 313 T C -0.228 174.282 174.700 -0.317 0.000 1.048 313 T CA -0.188 61.763 62.100 -0.250 0.000 1.033 313 T CB 1.149 69.944 68.868 -0.122 0.000 1.010 313 T HN 0.959 nan 8.240 nan 0.000 0.469 314 A N 2.515 125.051 122.820 -0.473 0.000 2.313 314 A HA 0.891 5.211 4.320 0.000 0.000 0.323 314 A C -0.876 176.395 177.584 -0.522 0.000 1.133 314 A CA -0.783 50.932 52.037 -0.538 0.000 0.847 314 A CB 1.138 19.881 19.000 -0.429 0.000 1.308 314 A HN 0.940 nan 8.150 nan 0.000 0.475 315 H N -0.734 118.119 119.070 -0.361 0.000 2.856 315 H HA 0.590 5.146 4.556 0.000 0.000 0.355 315 H C -0.464 174.861 175.328 -0.005 0.000 1.079 315 H CA 0.148 56.087 56.048 -0.181 0.000 1.240 315 H CB 1.733 31.439 29.762 -0.093 0.000 1.701 315 H HN 0.908 nan 8.280 nan 0.000 0.527 316 T N 1.461 116.151 114.554 0.226 0.000 2.907 316 T HA 0.568 4.918 4.350 0.000 0.000 0.290 316 T C -0.750 174.151 174.700 0.335 0.000 1.066 316 T CA -0.911 61.429 62.100 0.399 0.000 1.012 316 T CB 2.014 71.196 68.868 0.524 0.000 1.184 316 T HN 0.488 nan 8.240 nan 0.000 0.522 317 T N 1.058 115.806 114.554 0.323 0.000 3.050 317 T HA 0.396 4.746 4.350 0.000 0.000 0.310 317 T C -0.850 173.988 174.700 0.230 0.000 0.978 317 T CA -0.561 61.697 62.100 0.264 0.000 1.013 317 T CB 0.561 69.576 68.868 0.244 0.000 1.000 317 T HN 1.000 nan 8.240 nan 0.000 0.447 318 C N 5.005 124.428 119.300 0.205 0.000 2.256 318 C HA 0.713 5.173 4.460 0.000 0.000 0.333 318 C C 0.532 175.590 174.990 0.113 0.000 1.183 318 C CA -0.163 58.929 59.018 0.123 0.000 1.692 318 C CB -1.881 25.901 27.740 0.071 0.000 2.274 318 C HN 0.884 nan 8.230 nan 0.000 0.509 319 S N 3.651 119.420 115.700 0.115 0.000 2.638 319 S HA 0.803 5.273 4.470 0.000 0.000 0.298 319 S C -0.679 173.892 174.600 -0.048 0.000 1.111 319 S CA -0.618 57.624 58.200 0.071 0.000 1.027 319 S CB 1.786 65.036 63.200 0.083 0.000 1.064 319 S HN 0.690 nan 8.310 nan 0.000 0.525 320 V N 2.090 121.927 119.914 -0.127 0.000 2.789 320 V HA 0.592 4.712 4.120 0.000 0.000 0.311 320 V C -0.636 175.272 176.094 -0.309 0.000 1.073 320 V CA -0.759 61.390 62.300 -0.252 0.000 0.921 320 V CB 2.060 33.675 31.823 -0.347 0.000 1.009 320 V HN 0.900 nan 8.190 nan 0.000 0.426 321 N N 1.790 120.274 118.700 -0.359 0.000 2.229 321 N HA 0.621 5.361 4.740 0.000 0.000 0.298 321 N C 0.362 175.824 175.510 -0.081 0.000 1.114 321 N CA 0.539 53.427 53.050 -0.269 0.000 0.776 321 N CB 2.065 40.260 38.487 -0.486 0.000 1.501 321 N HN 1.091 nan 8.380 nan 0.000 0.474 322 G N 2.217 110.998 108.800 -0.033 0.000 2.305 322 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 322 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 322 G C 0.341 175.273 174.900 0.053 0.000 1.036 322 G CA 0.825 45.944 45.100 0.030 0.000 0.887 322 G HN 0.632 nan 8.290 nan 0.000 0.505 323 M N -0.822 118.798 119.600 0.033 0.000 2.226 323 M HA 0.446 4.926 4.480 0.000 0.000 0.324 323 M C 0.052 176.421 176.300 0.115 0.000 1.112 323 M CA -0.467 54.874 55.300 0.068 0.000 1.176 323 M CB -0.336 32.312 32.600 0.080 0.000 1.430 323 M HN 0.093 nan 8.290 nan 0.000 0.462 324 N N 0.776 119.582 118.700 0.177 0.000 2.456 324 N HA 0.391 5.131 4.740 0.000 0.000 0.288 324 N C -1.579 174.052 175.510 0.202 0.000 1.059 324 N CA -0.440 52.720 53.050 0.182 0.000 0.946 324 N CB 0.785 39.455 38.487 0.304 0.000 1.150 324 N HN 0.511 nan 8.380 nan 0.000 0.479 325 D N 1.488 121.908 120.400 0.035 0.000 2.380 325 D HA 0.252 4.892 4.640 0.000 0.000 0.230 325 D C -0.558 175.633 176.300 -0.182 0.000 1.154 325 D CA -0.012 53.971 54.000 -0.028 0.000 0.859 325 D CB 0.203 40.975 40.800 -0.047 0.000 1.045 325 D HN 0.256 nan 8.370 nan 0.000 0.495 326 F N 1.779 121.460 119.950 -0.448 0.000 2.452 326 F HA 0.539 5.066 4.527 0.000 0.000 0.353 326 F C 0.844 176.293 175.800 -0.585 0.000 1.089 326 F CA -0.749 56.922 58.000 -0.548 0.000 1.080 326 F CB 0.881 39.391 39.000 -0.818 0.000 1.399 326 F HN 0.359 nan 8.300 nan 0.000 0.492 327 N N -1.075 117.608 118.700 -0.029 0.000 3.355 327 N HA 0.441 5.181 4.740 0.000 0.000 0.238 327 N C -2.259 173.530 175.510 0.466 0.000 1.466 327 N CA -0.774 52.409 53.050 0.222 0.000 0.882 327 N CB 1.524 40.060 38.487 0.082 0.000 1.406 327 N HN 0.412 nan 8.380 nan 0.000 0.500 328 F N 0.736 120.797 119.950 0.186 0.000 2.588 328 F HA 0.540 5.067 4.527 0.000 0.000 0.318 328 F C -1.667 174.135 175.800 0.003 0.000 1.155 328 F CA -0.790 57.270 58.000 0.099 0.000 0.967 328 F CB 1.794 40.832 39.000 0.064 0.000 1.236 328 F HN 0.764 nan 8.300 nan 0.000 0.455 329 N N 3.678 121.917 118.700 -0.767 0.000 2.682 329 N HA 0.365 5.105 4.740 0.000 0.000 0.252 329 N C 0.134 175.183 175.510 -0.769 0.000 1.081 329 N CA -0.153 52.506 53.050 -0.651 0.000 0.844 329 N CB 1.109 39.440 38.487 -0.260 0.000 1.167 329 N HN 0.886 nan 8.380 nan 0.000 0.523 330 G N 1.469 109.684 108.800 -0.973 0.000 3.440 330 G HA2 0.491 4.451 3.960 0.000 0.000 0.263 330 G HA3 0.491 4.451 3.960 0.000 0.000 0.263 330 G C 0.408 175.237 174.900 -0.119 0.000 1.236 330 G CA 0.063 44.915 45.100 -0.414 0.000 0.927 330 G HN 0.686 nan 8.290 nan 0.000 0.530 331 G N -1.384 107.335 108.800 -0.136 0.000 2.333 331 G HA2 0.208 4.168 3.960 0.000 0.000 0.330 331 G HA3 0.208 4.168 3.960 0.000 0.000 0.330 331 G C 0.088 174.959 174.900 -0.047 0.000 1.465 331 G CA -0.117 44.954 45.100 -0.048 0.000 0.996 331 G HN 0.238 nan 8.290 nan 0.000 0.655 332 S N -0.264 115.421 115.700 -0.025 0.000 2.557 332 S HA 0.327 4.797 4.470 0.000 0.000 0.223 332 S C 0.978 175.570 174.600 -0.013 0.000 0.969 332 S CA -0.143 58.044 58.200 -0.023 0.000 0.927 332 S CB -0.217 62.971 63.200 -0.020 0.000 0.806 332 S HN 0.482 nan 8.310 nan 0.000 0.489 333 L N 1.313 122.533 121.223 -0.005 0.000 2.399 333 L HA 0.348 4.688 4.340 0.000 0.000 0.265 333 L C -1.816 175.039 176.870 -0.026 0.000 1.089 333 L CA -2.425 52.406 54.840 -0.014 0.000 0.802 333 L CB 0.277 42.330 42.059 -0.010 0.000 1.180 333 L HN -0.157 nan 8.230 nan 0.000 0.454 334 P HA -0.128 nan 4.420 nan 0.000 0.223 334 P C 1.072 178.202 177.300 -0.283 0.000 1.144 334 P CA 1.090 64.115 63.100 -0.125 0.000 0.783 334 P CB 0.084 31.698 31.700 -0.143 0.000 0.771 335 T N -6.242 108.168 114.554 -0.241 0.000 3.060 335 T HA 0.104 4.454 4.350 0.000 0.000 0.249 335 T C 0.458 175.333 174.700 0.292 0.000 1.079 335 T CA -0.203 61.720 62.100 -0.295 0.000 1.013 335 T CB -0.284 68.492 68.868 -0.155 0.000 0.975 335 T HN -0.070 nan 8.240 nan 0.000 0.518 336 D N 1.953 122.482 120.400 0.214 0.000 2.264 336 D HA 0.281 4.921 4.640 0.000 0.000 0.250 336 D C -0.542 175.962 176.300 0.341 0.000 1.113 336 D CA -0.558 53.594 54.000 0.252 0.000 0.871 336 D CB 0.906 41.766 40.800 0.101 0.000 1.167 336 D HN 0.199 nan 8.370 nan 0.000 0.447 337 F N 2.824 122.915 119.950 0.236 0.000 2.563 337 F HA 0.225 4.752 4.527 0.000 0.000 0.363 337 F C -0.465 175.408 175.800 0.121 0.000 1.123 337 F CA 0.061 58.206 58.000 0.240 0.000 1.307 337 F CB 0.493 39.627 39.000 0.224 0.000 1.115 337 F HN 0.026 nan 8.300 nan 0.000 0.592 338 V N 7.139 126.704 119.914 -0.582 0.000 3.048 338 V HA 0.373 4.493 4.120 0.000 0.000 0.303 338 V C -0.663 175.175 176.094 -0.428 0.000 1.214 338 V CA -0.928 61.051 62.300 -0.535 0.000 0.984 338 V CB 2.225 33.917 31.823 -0.217 0.000 1.054 338 V HN 0.605 nan 8.190 nan 0.000 0.430 339 I N 2.628 123.058 120.570 -0.234 0.000 2.563 339 I HA 0.224 4.394 4.170 0.000 0.000 0.276 339 I C 1.178 177.375 176.117 0.133 0.000 1.074 339 I CA -0.113 61.215 61.300 0.047 0.000 1.124 339 I CB 1.885 39.941 38.000 0.093 0.000 1.225 339 I HN 0.652 nan 8.210 nan 0.000 0.482 340 S N 3.892 119.656 115.700 0.107 0.000 2.402 340 S HA -0.129 4.341 4.470 0.000 0.000 0.233 340 S C 0.904 175.562 174.600 0.097 0.000 1.030 340 S CA 1.239 59.484 58.200 0.076 0.000 1.003 340 S CB -0.132 63.104 63.200 0.059 0.000 0.813 340 S HN 0.692 nan 8.310 nan 0.000 0.477 341 R N -0.156 120.436 120.500 0.154 0.000 2.647 341 R HA 0.333 4.673 4.340 0.000 0.000 0.260 341 R C -2.246 174.173 176.300 0.198 0.000 1.154 341 R CA -0.685 55.484 56.100 0.115 0.000 1.029 341 R CB 0.795 31.133 30.300 0.063 0.000 1.262 341 R HN 0.289 nan 8.270 nan 0.000 0.437 342 Y N 0.492 120.858 120.300 0.111 0.000 2.492 342 Y HA 0.542 5.092 4.550 0.000 0.000 0.346 342 Y C -1.061 174.893 175.900 0.091 0.000 0.997 342 Y CA -1.115 57.019 58.100 0.058 0.000 1.025 342 Y CB 1.611 40.088 38.460 0.028 0.000 1.263 342 Y HN 0.406 nan 8.280 nan 0.000 0.454 343 E N 2.743 123.021 120.200 0.130 0.000 2.266 343 E HA 0.618 4.968 4.350 0.000 0.000 0.277 343 E C -1.183 175.573 176.600 0.261 0.000 1.018 343 E CA -1.039 55.483 56.400 0.203 0.000 0.840 343 E CB 2.489 32.399 29.700 0.349 0.000 1.082 343 E HN 0.508 nan 8.360 nan 0.000 0.395 344 V N 3.415 123.497 119.914 0.280 0.000 2.888 344 V HA 0.360 4.480 4.120 0.000 0.000 0.309 344 V C -0.311 175.894 176.094 0.184 0.000 1.114 344 V CA -0.892 61.483 62.300 0.125 0.000 0.940 344 V CB 1.851 33.481 31.823 -0.322 0.000 1.021 344 V HN 0.561 nan 8.190 nan 0.000 0.426 345 I N 1.209 121.841 120.570 0.104 0.000 2.392 345 I HA 0.721 4.891 4.170 0.000 0.000 0.295 345 I C -0.302 175.861 176.117 0.077 0.000 0.985 345 I CA -0.404 60.924 61.300 0.047 0.000 1.221 345 I CB 1.394 39.344 38.000 -0.082 0.000 1.366 345 I HN 0.499 nan 8.210 nan 0.000 0.467 346 K N 3.203 123.666 120.400 0.105 0.000 2.197 346 K HA 0.267 4.587 4.320 0.000 0.000 0.247 346 K C 0.803 177.452 176.600 0.082 0.000 1.077 346 K CA -0.697 55.660 56.287 0.118 0.000 0.882 346 K CB 1.218 33.823 32.500 0.176 0.000 1.396 346 K HN 0.680 nan 8.250 nan 0.000 0.482 347 E N 0.996 121.240 120.200 0.073 0.000 2.273 347 E HA -0.251 4.099 4.350 0.000 0.000 0.198 347 E C 0.662 177.284 176.600 0.038 0.000 1.002 347 E CA 1.656 58.078 56.400 0.037 0.000 0.828 347 E CB -0.562 29.160 29.700 0.036 0.000 0.747 347 E HN 0.666 nan 8.360 nan 0.000 0.491 348 N N 0.440 119.196 118.700 0.094 0.000 2.383 348 N HA 0.017 4.757 4.740 0.000 0.000 0.192 348 N C -0.132 175.512 175.510 0.223 0.000 1.141 348 N CA -0.151 52.990 53.050 0.152 0.000 0.851 348 N CB 0.350 38.916 38.487 0.131 0.000 0.976 348 N HN -0.133 nan 8.380 nan 0.000 0.465 349 S N 0.130 115.929 115.700 0.166 0.000 2.549 349 S HA 0.466 4.936 4.470 0.000 0.000 0.297 349 S C -1.274 173.462 174.600 0.226 0.000 1.115 349 S CA -0.480 57.840 58.200 0.200 0.000 1.059 349 S CB 0.914 64.160 63.200 0.077 0.000 1.046 349 S HN 0.153 nan 8.310 nan 0.000 0.506 350 Y N 0.277 120.612 120.300 0.058 0.000 2.485 350 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 350 Y C -0.260 175.693 175.900 0.089 0.000 0.998 350 Y CA -1.025 57.181 58.100 0.176 0.000 1.059 350 Y CB 1.366 40.059 38.460 0.389 0.000 1.234 350 Y HN 0.299 nan 8.280 nan 0.000 0.461 351 V N 3.415 123.578 119.914 0.415 0.000 2.448 351 V HA 0.378 4.498 4.120 0.000 0.000 0.295 351 V C -1.062 175.437 176.094 0.674 0.000 1.025 351 V CA -1.163 61.316 62.300 0.299 0.000 0.859 351 V CB 1.051 32.941 31.823 0.110 0.000 0.988 351 V HN 0.660 nan 8.190 nan 0.000 0.431 352 Y N 3.327 123.734 120.300 0.178 0.000 2.331 352 Y HA 0.637 5.187 4.550 0.000 0.000 0.338 352 Y C -0.163 175.816 175.900 0.130 0.000 0.976 352 Y CA -1.239 56.967 58.100 0.177 0.000 1.137 352 Y CB 2.188 40.719 38.460 0.118 0.000 1.172 352 Y HN 0.319 nan 8.280 nan 0.000 0.478 353 V N 4.215 124.331 119.914 0.337 0.000 2.349 353 V HA 0.139 4.259 4.120 0.000 0.000 0.284 353 V C -0.501 175.791 176.094 0.330 0.000 1.014 353 V CA -0.957 61.483 62.300 0.234 0.000 0.826 353 V CB 1.268 33.105 31.823 0.023 0.000 1.009 353 V HN 0.744 nan 8.190 nan 0.000 0.431 354 D N 3.649 124.211 120.400 0.269 0.000 2.308 354 D HA 0.302 4.942 4.640 0.000 0.000 0.251 354 D C -0.851 175.660 176.300 0.353 0.000 1.127 354 D CA 0.149 54.284 54.000 0.225 0.000 0.876 354 D CB 2.126 43.017 40.800 0.153 0.000 1.176 354 D HN 0.554 nan 8.370 nan 0.000 0.446 355 Y N 1.890 122.318 120.300 0.213 0.000 2.406 355 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 355 Y C -1.762 174.143 175.900 0.007 0.000 0.975 355 Y CA -1.106 57.140 58.100 0.244 0.000 1.056 355 Y CB 1.460 40.203 38.460 0.472 0.000 1.210 355 Y HN 0.503 nan 8.280 nan 0.000 0.448 356 W N 7.611 128.223 121.300 -1.146 0.000 3.138 356 W HA 0.526 5.186 4.660 0.000 0.000 0.331 356 W C -2.041 173.634 176.519 -1.406 0.000 1.166 356 W CA -0.523 55.907 57.345 -1.524 0.000 1.212 356 W CB 1.416 30.313 29.460 -0.939 0.000 1.399 356 W HN 0.703 nan 8.180 nan 0.000 0.514 357 D N 1.928 120.946 120.400 -2.302 0.000 2.581 357 D HA 0.203 4.843 4.640 0.000 0.000 0.232 357 D C 0.364 175.469 176.300 -1.992 0.000 1.143 357 D CA -0.516 52.584 54.000 -1.499 0.000 0.881 357 D CB 1.544 42.014 40.800 -0.551 0.000 1.500 357 D HN 0.376 nan 8.370 nan 0.000 0.458 358 D N 0.052 119.753 120.400 -1.166 0.000 2.371 358 D HA -0.073 4.567 4.640 0.000 0.000 0.234 358 D C 0.329 176.447 176.300 -0.303 0.000 1.049 358 D CA -0.012 53.622 54.000 -0.611 0.000 0.907 358 D CB -0.443 40.275 40.800 -0.137 0.000 0.891 358 D HN 0.354 nan 8.370 nan 0.000 0.531 359 S N -0.329 115.201 115.700 -0.284 0.000 2.626 359 S HA 0.019 4.489 4.470 0.000 0.000 0.257 359 S C 1.248 175.788 174.600 -0.100 0.000 1.288 359 S CA -0.409 57.719 58.200 -0.121 0.000 0.980 359 S CB 1.102 64.269 63.200 -0.054 0.000 0.975 359 S HN -0.053 nan 8.310 nan 0.000 0.577 360 Q N 0.742 120.494 119.800 -0.080 0.000 2.152 360 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 360 Q C 2.345 178.149 176.000 -0.326 0.000 0.985 360 Q CA 2.038 57.787 55.803 -0.090 0.000 0.863 360 Q CB -0.948 27.800 28.738 0.017 0.000 0.904 360 Q HN 0.876 nan 8.270 nan 0.000 0.422 361 A N -0.920 121.582 122.820 -0.531 0.000 2.066 361 A HA -0.029 4.292 4.320 0.000 0.000 0.218 361 A C 1.399 178.452 177.584 -0.885 0.000 1.157 361 A CA 0.782 52.143 52.037 -1.127 0.000 0.670 361 A CB -0.336 18.189 19.000 -0.791 0.000 0.804 361 A HN 0.389 nan 8.150 nan 0.000 0.453 362 F N -1.687 118.059 119.950 -0.339 0.000 2.731 362 F HA 0.178 4.705 4.527 0.000 0.000 0.298 362 F C 1.961 177.743 175.800 -0.031 0.000 1.106 362 F CA -0.030 57.855 58.000 -0.193 0.000 1.329 362 F CB 0.146 38.910 39.000 -0.394 0.000 1.100 362 F HN 0.060 nan 8.300 nan 0.000 0.592 363 R N 1.632 122.163 120.500 0.051 0.000 2.248 363 R HA -0.243 4.097 4.340 0.000 0.000 0.236 363 R C 0.609 176.988 176.300 0.132 0.000 1.111 363 R CA 2.250 58.405 56.100 0.091 0.000 0.894 363 R CB -0.870 29.448 30.300 0.030 0.000 0.905 363 R HN 0.103 nan 8.270 nan 0.000 0.426 364 N N -0.451 118.317 118.700 0.113 0.000 2.416 364 N HA 0.080 4.820 4.740 0.000 0.000 0.267 364 N C -0.589 175.014 175.510 0.154 0.000 1.294 364 N CA -0.141 52.998 53.050 0.148 0.000 0.891 364 N CB 0.319 38.910 38.487 0.173 0.000 1.238 364 N HN 0.298 nan 8.380 nan 0.000 0.508 365 M N 1.168 120.841 119.600 0.122 0.000 2.327 365 M HA -0.044 4.436 4.480 0.000 0.000 0.353 365 M C 0.004 176.347 176.300 0.072 0.000 1.539 365 M CA 0.774 56.134 55.300 0.100 0.000 1.039 365 M CB 0.348 33.015 32.600 0.112 0.000 1.967 365 M HN -0.090 nan 8.290 nan 0.000 0.459 366 V N 4.906 124.842 119.914 0.037 0.000 3.071 366 V HA 0.128 4.248 4.120 0.000 0.000 0.244 366 V C -1.061 174.806 176.094 -0.377 0.000 1.644 366 V CA -0.106 62.091 62.300 -0.172 0.000 1.090 366 V CB 0.318 32.030 31.823 -0.185 0.000 0.981 366 V HN 0.770 nan 8.190 nan 0.000 0.422 367 Y N 0.196 120.509 120.300 0.022 0.000 2.346 367 Y HA 0.785 5.335 4.550 0.000 0.000 0.332 367 Y C -0.528 175.372 175.900 -0.000 0.000 0.985 367 Y CA -0.820 57.273 58.100 -0.013 0.000 1.112 367 Y CB 2.186 40.609 38.460 -0.062 0.000 1.170 367 Y HN -0.121 nan 8.280 nan 0.000 0.447 368 V N 4.414 124.402 119.914 0.123 0.000 2.888 368 V HA 0.706 4.826 4.120 0.000 0.000 0.309 368 V C -0.640 175.485 176.094 0.051 0.000 1.114 368 V CA -1.049 61.298 62.300 0.078 0.000 0.940 368 V CB 2.544 34.391 31.823 0.040 0.000 1.021 368 V HN 0.849 nan 8.190 nan 0.000 0.426 369 R N 1.007 121.533 120.500 0.044 0.000 2.906 369 R HA 0.698 5.038 4.340 0.000 0.000 0.258 369 R C -0.454 175.864 176.300 0.030 0.000 1.156 369 R CA -0.311 55.805 56.100 0.027 0.000 0.996 369 R CB 1.383 31.694 30.300 0.018 0.000 1.259 369 R HN 0.540 nan 8.270 nan 0.000 0.462 370 S N -0.213 115.500 115.700 0.022 0.000 3.436 370 S HA -0.168 4.302 4.470 0.000 0.000 0.393 370 S C -0.684 173.943 174.600 0.044 0.000 0.914 370 S CA 0.807 59.024 58.200 0.028 0.000 1.317 370 S CB -1.287 61.929 63.200 0.027 0.000 0.920 370 S HN 0.478 nan 8.310 nan 0.000 0.564 371 L N 1.157 122.402 121.223 0.035 0.000 2.333 371 L HA 0.920 5.260 4.340 0.000 0.000 0.280 371 L C -0.202 176.696 176.870 0.048 0.000 1.004 371 L CA 0.309 55.175 54.840 0.045 0.000 0.820 371 L CB 1.411 43.474 42.059 0.006 0.000 1.247 371 L HN 0.545 nan 8.230 nan 0.000 0.416 372 A N 3.604 126.478 122.820 0.090 0.000 2.566 372 A HA 1.027 5.347 4.320 0.000 0.000 0.290 372 A C -1.646 176.035 177.584 0.162 0.000 1.071 372 A CA -0.105 51.988 52.037 0.093 0.000 0.658 372 A CB 1.131 20.170 19.000 0.066 0.000 1.285 372 A HN 1.889 nan 8.150 nan 0.000 0.427 373 A N 0.259 123.170 122.820 0.152 0.000 2.590 373 A HA 0.684 5.004 4.320 0.000 0.000 0.294 373 A C -1.118 176.533 177.584 0.111 0.000 1.046 373 A CA -0.040 52.108 52.037 0.183 0.000 0.684 373 A CB 0.698 19.896 19.000 0.332 0.000 1.279 373 A HN 1.227 nan 8.150 nan 0.000 0.415 374 N N 0.433 119.179 118.700 0.077 0.000 2.473 374 N HA 0.668 5.408 4.740 0.000 0.000 0.291 374 N C -1.290 174.226 175.510 0.011 0.000 1.083 374 N CA -0.378 52.694 53.050 0.037 0.000 0.951 374 N CB 1.001 39.503 38.487 0.024 0.000 1.164 374 N HN 0.607 nan 8.380 nan 0.000 0.480 375 L N 2.157 123.379 121.223 -0.002 0.000 2.409 375 L HA 0.433 4.773 4.340 0.000 0.000 0.255 375 L C -0.035 176.842 176.870 0.011 0.000 1.027 375 L CA -0.603 54.218 54.840 -0.032 0.000 0.834 375 L CB 1.871 43.881 42.059 -0.082 0.000 1.426 375 L HN 0.686 nan 8.230 nan 0.000 0.411 376 N N -0.560 118.147 118.700 0.012 0.000 2.307 376 N HA 0.417 5.157 4.740 0.000 0.000 0.278 376 N C -1.025 174.522 175.510 0.061 0.000 1.313 376 N CA -0.020 53.048 53.050 0.031 0.000 0.938 376 N CB 0.357 38.851 38.487 0.011 0.000 1.057 376 N HN 0.497 nan 8.380 nan 0.000 0.479 377 S N -0.307 115.403 115.700 0.017 0.000 2.548 377 S HA 0.450 4.920 4.470 0.000 0.000 0.278 377 S C -1.765 172.783 174.600 -0.087 0.000 1.150 377 S CA -0.640 57.512 58.200 -0.079 0.000 0.907 377 S CB 1.090 64.263 63.200 -0.044 0.000 1.108 377 S HN 0.280 nan 8.310 nan 0.000 0.459 378 V N 5.399 125.222 119.914 -0.152 0.000 3.114 378 V HA 0.693 4.813 4.120 0.000 0.000 0.308 378 V C -1.638 174.378 176.094 -0.130 0.000 1.168 378 V CA -0.857 61.391 62.300 -0.085 0.000 1.015 378 V CB 2.153 33.971 31.823 -0.009 0.000 1.050 378 V HN 0.931 nan 8.190 nan 0.000 0.433 379 I N 4.113 124.638 120.570 -0.075 0.000 2.382 379 I HA 0.422 4.593 4.170 0.000 0.000 0.286 379 I C -0.695 175.341 176.117 -0.135 0.000 1.002 379 I CA -0.360 60.886 61.300 -0.090 0.000 1.135 379 I CB 1.451 39.434 38.000 -0.028 0.000 1.288 379 I HN 0.488 nan 8.210 nan 0.000 0.448 380 C N 4.233 123.359 119.300 -0.290 0.000 2.307 380 C HA 0.615 5.075 4.460 0.000 0.000 0.340 380 C C 0.788 175.685 174.990 -0.155 0.000 1.275 380 C CA -0.470 58.217 59.018 -0.551 0.000 1.811 380 C CB 0.416 27.653 27.740 -0.839 0.000 2.372 380 C HN 0.782 nan 8.230 nan 0.000 0.531 381 T N 0.507 115.088 114.554 0.045 0.000 2.863 381 T HA 0.703 5.053 4.350 0.000 0.000 0.285 381 T C 0.145 174.898 174.700 0.088 0.000 1.009 381 T CA -0.295 61.844 62.100 0.065 0.000 0.989 381 T CB 1.652 70.568 68.868 0.079 0.000 1.004 381 T HN 0.886 nan 8.240 nan 0.000 0.455 382 G N 0.349 109.168 108.800 0.032 0.000 2.572 382 G HA2 0.558 4.518 3.960 0.000 0.000 0.261 382 G HA3 0.558 4.518 3.960 0.000 0.000 0.261 382 G C 0.395 175.309 174.900 0.023 0.000 1.197 382 G CA -0.302 44.802 45.100 0.007 0.000 0.870 382 G HN 1.037 nan 8.290 nan 0.000 0.548 383 G N -0.960 107.848 108.800 0.012 0.000 3.410 383 G HA2 0.503 4.463 3.960 0.000 0.000 0.189 383 G HA3 0.503 4.463 3.960 0.000 0.000 0.189 383 G C -0.801 174.112 174.900 0.022 0.000 1.404 383 G CA -0.350 44.759 45.100 0.015 0.000 0.898 383 G HN 0.512 nan 8.290 nan 0.000 0.650 384 D N -0.664 119.750 120.400 0.023 0.000 2.646 384 D HA 0.435 5.076 4.640 0.000 0.000 0.245 384 D C -1.921 174.413 176.300 0.057 0.000 1.099 384 D CA -0.099 53.921 54.000 0.033 0.000 0.849 384 D CB 2.829 43.631 40.800 0.003 0.000 1.448 384 D HN 0.220 nan 8.370 nan 0.000 0.489 385 Y N 1.340 121.602 120.300 -0.063 0.000 2.322 385 Y HA 0.201 4.751 4.550 0.000 0.000 0.324 385 Y C -0.696 175.110 175.900 -0.157 0.000 1.027 385 Y CA -0.685 57.329 58.100 -0.143 0.000 1.179 385 Y CB 1.182 39.510 38.460 -0.220 0.000 1.136 385 Y HN 0.219 nan 8.280 nan 0.000 0.449 386 S N 4.663 119.961 115.700 -0.671 0.000 2.499 386 S HA 0.425 4.895 4.470 0.000 0.000 0.279 386 S C -0.744 173.492 174.600 -0.606 0.000 1.219 386 S CA -0.613 57.371 58.200 -0.359 0.000 1.062 386 S CB 0.487 63.639 63.200 -0.080 0.000 0.978 386 S HN 0.516 nan 8.310 nan 0.000 0.489 387 F N 1.839 121.576 119.950 -0.354 0.000 2.660 387 F HA 0.417 4.944 4.527 0.000 0.000 0.342 387 F C 1.279 176.859 175.800 -0.366 0.000 1.195 387 F CA -0.967 56.743 58.000 -0.483 0.000 1.300 387 F CB -0.842 37.654 39.000 -0.839 0.000 1.616 387 F HN 0.824 nan 8.300 nan 0.000 0.592 388 A N 2.522 125.080 122.820 -0.437 0.000 2.563 388 A HA 0.226 4.546 4.320 0.000 0.000 0.256 388 A C 0.094 177.393 177.584 -0.476 0.000 1.056 388 A CA 0.205 51.523 52.037 -1.198 0.000 0.775 388 A CB -0.283 17.759 19.000 -1.597 0.000 0.973 388 A HN 0.617 nan 8.150 nan 0.000 0.516 389 L N 3.998 125.004 121.223 -0.362 0.000 2.352 389 L HA 0.327 4.667 4.340 0.000 0.000 0.269 389 L C -1.323 175.505 176.870 -0.071 0.000 1.034 389 L CA -2.126 52.640 54.840 -0.124 0.000 0.806 389 L CB 1.153 43.100 42.059 -0.187 0.000 1.244 389 L HN 0.433 nan 8.230 nan 0.000 0.447 390 P HA -0.183 nan 4.420 nan 0.000 0.219 390 P C -0.348 177.029 177.300 0.128 0.000 1.161 390 P CA 1.158 64.312 63.100 0.090 0.000 0.909 390 P CB 0.181 32.046 31.700 0.276 0.000 0.793 391 V N -2.338 117.652 119.914 0.127 0.000 2.711 391 V HA 0.689 4.809 4.120 0.000 0.000 0.304 391 V C -0.005 176.171 176.094 0.137 0.000 1.097 391 V CA -0.031 62.366 62.300 0.162 0.000 0.906 391 V CB 1.494 33.420 31.823 0.171 0.000 1.015 391 V HN 0.448 nan 8.190 nan 0.000 0.427 392 G N 3.523 112.411 108.800 0.147 0.000 2.362 392 G HA2 0.079 4.039 3.960 0.000 0.000 0.656 392 G HA3 0.079 4.039 3.960 0.000 0.000 0.656 392 G C -1.292 173.669 174.900 0.102 0.000 1.376 392 G CA -0.996 44.160 45.100 0.093 0.000 0.971 392 G HN 0.500 nan 8.290 nan 0.000 0.636 393 Q N 0.298 120.087 119.800 -0.019 0.000 2.244 393 Q HA 0.083 4.423 4.340 0.000 0.000 0.278 393 Q C 0.157 176.173 176.000 0.025 0.000 1.093 393 Q CA 0.175 55.904 55.803 -0.124 0.000 0.916 393 Q CB 0.295 28.946 28.738 -0.145 0.000 1.159 393 Q HN 0.489 nan 8.270 nan 0.000 0.384 394 W N 5.025 126.241 121.300 -0.139 0.000 2.712 394 W HA 0.133 4.793 4.660 0.000 0.000 0.345 394 W C -2.043 174.342 176.519 -0.224 0.000 1.424 394 W CA -2.574 54.665 57.345 -0.176 0.000 1.375 394 W CB -1.194 28.191 29.460 -0.124 0.000 1.483 394 W HN 0.381 nan 8.180 nan 0.000 0.561 395 P HA 0.098 nan 4.420 nan 0.000 0.271 395 P C -0.267 176.950 177.300 -0.138 0.000 1.220 395 P CA 0.012 62.922 63.100 -0.317 0.000 0.768 395 P CB 0.831 32.071 31.700 -0.767 0.000 0.848 396 V N 4.948 124.828 119.914 -0.057 0.000 2.495 396 V HA 0.385 4.505 4.120 0.000 0.000 0.298 396 V C 0.211 176.341 176.094 0.059 0.000 1.031 396 V CA -0.734 61.614 62.300 0.079 0.000 0.871 396 V CB 1.746 33.592 31.823 0.038 0.000 0.988 396 V HN 0.577 nan 8.190 nan 0.000 0.432 397 M N 4.116 123.839 119.600 0.204 0.000 2.180 397 M HA 0.556 5.036 4.480 0.000 0.000 0.358 397 M C -0.339 176.018 176.300 0.094 0.000 1.233 397 M CA 0.529 55.905 55.300 0.127 0.000 1.114 397 M CB 1.066 33.773 32.600 0.179 0.000 1.594 397 M HN 0.831 nan 8.290 nan 0.000 0.467 398 T N 3.098 117.697 114.554 0.074 0.000 2.889 398 T HA 0.766 5.116 4.350 0.000 0.000 0.315 398 T C -0.464 174.293 174.700 0.094 0.000 1.291 398 T CA 0.557 62.693 62.100 0.061 0.000 1.028 398 T CB 1.369 70.254 68.868 0.027 0.000 1.235 398 T HN 1.245 nan 8.240 nan 0.000 0.491 399 G N 1.004 109.852 108.800 0.080 0.000 2.472 399 G HA2 0.472 4.432 3.960 0.000 0.000 0.205 399 G HA3 0.472 4.432 3.960 0.000 0.000 0.205 399 G C 0.435 175.419 174.900 0.139 0.000 1.270 399 G CA 0.386 45.550 45.100 0.108 0.000 0.974 399 G HN 2.577 nan 8.290 nan 0.000 0.542 400 G N -1.761 107.165 108.800 0.209 0.000 2.895 400 G HA2 0.563 4.523 3.960 0.000 0.000 0.686 400 G HA3 0.563 4.523 3.960 0.000 0.000 0.686 400 G C -0.007 174.955 174.900 0.104 0.000 1.108 400 G CA 0.900 46.107 45.100 0.179 0.000 0.761 400 G HN 3.034 nan 8.290 nan 0.000 0.611 401 A N 0.136 123.021 122.820 0.109 0.000 2.596 401 A HA 1.007 5.327 4.320 0.000 0.000 0.305 401 A C -0.201 177.415 177.584 0.053 0.000 1.032 401 A CA 0.564 52.636 52.037 0.059 0.000 0.776 401 A CB 0.890 19.933 19.000 0.073 0.000 1.253 401 A HN 2.650 nan 8.150 nan 0.000 0.402 402 V N -0.665 119.250 119.914 0.001 0.000 3.147 402 V HA 0.985 5.105 4.120 0.000 0.000 0.306 402 V C -0.215 175.856 176.094 -0.038 0.000 1.209 402 V CA -0.159 62.142 62.300 0.001 0.000 1.023 402 V CB 1.608 33.436 31.823 0.008 0.000 1.059 402 V HN 1.974 nan 8.190 nan 0.000 0.435 403 S N 2.602 118.293 115.700 -0.014 0.000 2.537 403 S HA 0.909 5.379 4.470 0.000 0.000 0.301 403 S C -0.956 173.558 174.600 -0.144 0.000 1.092 403 S CA -0.749 57.397 58.200 -0.091 0.000 1.048 403 S CB 1.494 64.676 63.200 -0.032 0.000 1.053 403 S HN 0.852 nan 8.310 nan 0.000 0.501 404 L N 2.615 123.648 121.223 -0.316 0.000 2.329 404 L HA 0.582 4.922 4.340 0.000 0.000 0.279 404 L C -0.673 176.009 176.870 -0.313 0.000 1.014 404 L CA -0.329 54.377 54.840 -0.224 0.000 0.814 404 L CB 1.123 42.879 42.059 -0.505 0.000 1.257 404 L HN 0.788 nan 8.230 nan 0.000 0.424 405 H N -0.315 118.950 119.070 0.324 0.000 2.667 405 H HA 0.379 4.935 4.556 0.000 0.000 0.353 405 H C -0.378 175.071 175.328 0.201 0.000 1.072 405 H CA -0.684 55.512 56.048 0.246 0.000 1.214 405 H CB 1.866 31.686 29.762 0.098 0.000 1.600 405 H HN 0.538 nan 8.280 nan 0.000 0.527 406 S N 1.772 117.545 115.700 0.121 0.000 2.596 406 S HA 0.159 4.629 4.470 0.000 0.000 0.298 406 S C 1.080 175.610 174.600 -0.116 0.000 1.255 406 S CA 0.259 58.316 58.200 -0.239 0.000 1.083 406 S CB -0.031 63.066 63.200 -0.171 0.000 0.837 406 S HN 0.790 nan 8.310 nan 0.000 0.499 407 A N 4.778 127.495 122.820 -0.172 0.000 1.909 407 A HA 0.645 4.965 4.320 0.000 0.000 0.209 407 A C 1.076 178.627 177.584 -0.055 0.000 1.247 407 A CA 0.746 52.754 52.037 -0.049 0.000 0.660 407 A CB -0.532 18.482 19.000 0.024 0.000 0.910 407 A HN 1.049 nan 8.150 nan 0.000 0.465 408 G N -2.213 106.523 108.800 -0.107 0.000 2.682 408 G HA2 0.503 4.463 3.960 0.000 0.000 0.303 408 G HA3 0.503 4.463 3.960 0.000 0.000 0.303 408 G C -1.780 173.053 174.900 -0.112 0.000 1.341 408 G CA 0.291 45.340 45.100 -0.084 0.000 0.784 408 G HN 1.060 nan 8.290 nan 0.000 0.497 409 V N 0.031 119.873 119.914 -0.119 0.000 2.851 409 V HA 0.883 5.003 4.120 0.000 0.000 0.307 409 V C -0.274 175.686 176.094 -0.223 0.000 1.129 409 V CA 0.672 62.834 62.300 -0.230 0.000 0.932 409 V CB 1.810 33.541 31.823 -0.154 0.000 1.024 409 V HN 1.798 nan 8.190 nan 0.000 0.426 410 T N 3.716 118.096 114.554 -0.290 0.000 2.647 410 T HA 0.638 4.988 4.350 0.000 0.000 0.295 410 T C -0.880 173.705 174.700 -0.193 0.000 1.126 410 T CA -0.914 61.066 62.100 -0.199 0.000 1.040 410 T CB 1.343 70.112 68.868 -0.166 0.000 1.472 410 T HN 0.649 nan 8.240 nan 0.000 0.500 411 L N 2.240 123.389 121.223 -0.123 0.000 2.292 411 L HA 0.706 5.046 4.340 0.000 0.000 0.284 411 L C 0.346 177.173 176.870 -0.071 0.000 1.065 411 L CA -0.467 54.320 54.840 -0.088 0.000 0.806 411 L CB 1.364 43.386 42.059 -0.061 0.000 1.175 411 L HN 1.084 nan 8.230 nan 0.000 0.431 412 S N 0.975 116.642 115.700 -0.054 0.000 2.656 412 S HA 0.693 5.163 4.470 0.000 0.000 0.273 412 S C -0.801 173.779 174.600 -0.033 0.000 1.168 412 S CA -0.805 57.379 58.200 -0.026 0.000 0.817 412 S CB 2.209 65.400 63.200 -0.015 0.000 1.146 412 S HN 0.416 nan 8.310 nan 0.000 0.475 413 T N 1.653 116.198 114.554 -0.015 0.000 2.848 413 T HA 0.526 4.876 4.350 0.000 0.000 0.285 413 T C -1.177 173.453 174.700 -0.116 0.000 0.995 413 T CA -0.660 61.370 62.100 -0.118 0.000 0.970 413 T CB 1.536 70.343 68.868 -0.102 0.000 0.976 413 T HN 0.627 nan 8.240 nan 0.000 0.441 414 Q N 1.830 121.457 119.800 -0.288 0.000 2.257 414 Q HA 0.535 4.875 4.340 0.000 0.000 0.255 414 Q C -1.261 174.516 176.000 -0.372 0.000 0.920 414 Q CA -0.443 55.245 55.803 -0.192 0.000 0.927 414 Q CB 1.471 30.081 28.738 -0.213 0.000 1.229 414 Q HN 0.546 nan 8.270 nan 0.000 0.433 415 F N 0.838 120.762 119.950 -0.043 0.000 2.467 415 F HA 0.434 4.961 4.527 0.000 0.000 0.336 415 F C 0.174 175.976 175.800 0.003 0.000 1.123 415 F CA -0.321 57.653 58.000 -0.043 0.000 0.964 415 F CB 2.180 41.160 39.000 -0.033 0.000 1.136 415 F HN 0.360 nan 8.300 nan 0.000 0.447 416 T N 1.410 116.063 114.554 0.165 0.000 2.887 416 T HA 0.175 4.525 4.350 0.000 0.000 0.292 416 T C 0.446 175.188 174.700 0.071 0.000 1.087 416 T CA -0.719 61.476 62.100 0.157 0.000 1.009 416 T CB 1.836 70.844 68.868 0.233 0.000 1.203 416 T HN 0.456 nan 8.240 nan 0.000 0.518 417 D N -0.103 120.257 120.400 -0.067 0.000 2.264 417 D HA -0.013 4.627 4.640 0.000 0.000 0.208 417 D C 1.147 177.209 176.300 -0.397 0.000 0.966 417 D CA 1.351 55.170 54.000 -0.301 0.000 0.864 417 D CB 0.122 40.586 40.800 -0.561 0.000 0.933 417 D HN 0.399 nan 8.370 nan 0.000 0.499 418 F N 0.173 120.127 119.950 0.008 0.000 2.383 418 F HA 0.046 4.573 4.527 0.000 0.000 0.287 418 F C 1.168 176.920 175.800 -0.080 0.000 1.069 418 F CA -0.096 57.888 58.000 -0.026 0.000 1.402 418 F CB 0.129 39.117 39.000 -0.020 0.000 1.116 418 F HN -0.252 nan 8.300 nan 0.000 0.549 419 V N -1.990 117.963 119.914 0.064 0.000 3.159 419 V HA 0.798 4.918 4.120 0.000 0.000 0.308 419 V C -0.823 175.084 176.094 -0.313 0.000 1.190 419 V CA -0.946 61.261 62.300 -0.156 0.000 1.037 419 V CB 1.715 33.360 31.823 -0.297 0.000 1.060 419 V HN 0.067 nan 8.190 nan 0.000 0.437 420 S N 2.749 118.171 115.700 -0.462 0.000 2.552 420 S HA 0.857 5.327 4.470 0.000 0.000 0.314 420 S C -0.981 173.187 174.600 -0.720 0.000 1.099 420 S CA -0.651 57.082 58.200 -0.779 0.000 1.070 420 S CB 0.893 63.635 63.200 -0.763 0.000 0.998 420 S HN 0.985 nan 8.310 nan 0.000 0.474 421 L N 2.953 123.708 121.223 -0.781 0.000 2.406 421 L HA 0.459 4.799 4.340 0.000 0.000 0.270 421 L C -0.429 176.151 176.870 -0.483 0.000 0.982 421 L CA -0.750 53.609 54.840 -0.801 0.000 0.843 421 L CB 1.309 42.628 42.059 -1.233 0.000 1.225 421 L HN 0.673 nan 8.230 nan 0.000 0.412 422 N N 1.980 120.512 118.700 -0.278 0.000 2.452 422 N HA 0.279 5.019 4.740 0.000 0.000 0.266 422 N C -0.097 175.445 175.510 0.053 0.000 1.209 422 N CA 0.106 53.099 53.050 -0.096 0.000 0.929 422 N CB 0.696 39.166 38.487 -0.027 0.000 1.063 422 N HN 0.744 nan 8.380 nan 0.000 0.472 423 S N 2.048 117.760 115.700 0.021 0.000 2.973 423 S HA 0.531 5.001 4.470 0.000 0.000 0.317 423 S C -0.998 173.630 174.600 0.046 0.000 1.196 423 S CA -1.005 57.241 58.200 0.077 0.000 0.894 423 S CB 0.976 64.150 63.200 -0.043 0.000 1.292 423 S HN 0.229 nan 8.310 nan 0.000 0.614 424 L N 1.256 122.501 121.223 0.036 0.000 2.309 424 L HA 0.611 4.951 4.340 0.000 0.000 0.282 424 L C 0.218 176.857 176.870 -0.385 0.000 1.036 424 L CA -0.662 54.047 54.840 -0.219 0.000 0.806 424 L CB 1.419 43.265 42.059 -0.356 0.000 1.220 424 L HN 0.723 nan 8.230 nan 0.000 0.429 425 R N 2.566 122.793 120.500 -0.456 0.000 2.255 425 R HA 0.431 4.772 4.340 0.000 0.000 0.326 425 R C -1.508 174.459 176.300 -0.556 0.000 0.986 425 R CA -0.447 55.449 56.100 -0.340 0.000 0.847 425 R CB 0.678 30.862 30.300 -0.194 0.000 1.111 425 R HN 0.325 nan 8.270 nan 0.000 0.452 426 F N 4.533 124.468 119.950 -0.024 0.000 2.308 426 F HA 0.380 4.907 4.527 0.000 0.000 0.370 426 F C 0.943 176.580 175.800 -0.271 0.000 1.100 426 F CA -0.640 57.259 58.000 -0.169 0.000 1.108 426 F CB 0.809 39.746 39.000 -0.104 0.000 1.293 426 F HN 0.401 nan 8.300 nan 0.000 0.478 427 R N 2.257 122.621 120.500 -0.227 0.000 2.827 427 R HA 0.411 4.751 4.340 0.000 0.000 0.269 427 R C -1.556 174.572 176.300 -0.287 0.000 1.048 427 R CA 0.296 56.300 56.100 -0.159 0.000 1.173 427 R CB 0.460 30.660 30.300 -0.166 0.000 1.070 427 R HN 0.456 nan 8.270 nan 0.000 0.498 428 F N 0.675 120.750 119.950 0.208 0.000 2.596 428 F HA 0.413 4.940 4.527 0.000 0.000 0.311 428 F C -0.214 175.535 175.800 -0.084 0.000 1.116 428 F CA -0.744 57.306 58.000 0.083 0.000 0.957 428 F CB 1.928 40.963 39.000 0.058 0.000 1.250 428 F HN 0.378 nan 8.300 nan 0.000 0.444 429 R N 3.066 123.623 120.500 0.094 0.000 2.428 429 R HA 0.753 5.093 4.340 0.000 0.000 0.294 429 R C -1.190 175.138 176.300 0.046 0.000 1.000 429 R CA -0.846 55.177 56.100 -0.129 0.000 0.960 429 R CB 1.545 31.799 30.300 -0.076 0.000 1.076 429 R HN 0.540 nan 8.270 nan 0.000 0.475 430 L N 1.041 122.241 121.223 -0.040 0.000 2.334 430 L HA 0.525 4.865 4.340 0.000 0.000 0.272 430 L C -0.089 176.817 176.870 0.060 0.000 1.020 430 L CA -0.688 54.177 54.840 0.042 0.000 0.812 430 L CB 2.229 44.293 42.059 0.010 0.000 1.264 430 L HN 0.540 nan 8.230 nan 0.000 0.439 431 T N 1.145 115.757 114.554 0.095 0.000 2.847 431 T HA 0.264 4.614 4.350 0.000 0.000 0.291 431 T C -0.339 174.385 174.700 0.041 0.000 0.998 431 T CA -0.513 61.630 62.100 0.071 0.000 0.967 431 T CB 1.554 70.500 68.868 0.130 0.000 0.954 431 T HN 0.404 nan 8.240 nan 0.000 0.441 432 V N 2.157 122.079 119.914 0.014 0.000 2.409 432 V HA 0.338 4.458 4.120 0.000 0.000 0.270 432 V C 0.504 176.557 176.094 -0.068 0.000 1.019 432 V CA -0.228 62.076 62.300 0.006 0.000 1.066 432 V CB -0.149 31.681 31.823 0.011 0.000 1.021 432 V HN 0.652 nan 8.190 nan 0.000 0.476 433 E N 3.139 123.335 120.200 -0.007 0.000 2.314 433 E HA 0.171 4.521 4.350 0.000 0.000 0.262 433 E C 1.092 177.702 176.600 0.018 0.000 1.093 433 E CA -0.370 56.021 56.400 -0.015 0.000 0.908 433 E CB 1.058 30.770 29.700 0.021 0.000 1.091 433 E HN 0.857 nan 8.360 nan 0.000 0.425 434 E N 1.377 121.587 120.200 0.017 0.000 2.164 434 E HA -0.209 4.141 4.350 0.000 0.000 0.233 434 E C -1.337 175.412 176.600 0.248 0.000 1.073 434 E CA 1.420 57.878 56.400 0.097 0.000 0.941 434 E CB -1.587 28.155 29.700 0.069 0.000 0.820 434 E HN 0.295 nan 8.360 nan 0.000 0.486 435 P HA -0.066 nan 4.420 nan 0.000 0.252 435 P C -0.805 176.616 177.300 0.201 0.000 1.147 435 P CA 0.525 63.721 63.100 0.159 0.000 0.779 435 P CB 0.212 31.980 31.700 0.114 0.000 0.733 436 S N 3.988 119.736 115.700 0.080 0.000 2.565 436 S HA 0.606 5.076 4.470 0.000 0.000 0.274 436 S C -0.270 174.323 174.600 -0.011 0.000 1.309 436 S CA -0.725 57.414 58.200 -0.102 0.000 1.043 436 S CB 0.176 63.212 63.200 -0.275 0.000 0.939 436 S HN 0.307 nan 8.310 nan 0.000 0.504 437 F N 0.894 120.780 119.950 -0.106 0.000 2.443 437 F HA 0.839 5.366 4.527 0.000 0.000 0.335 437 F C -0.347 175.381 175.800 -0.121 0.000 1.104 437 F CA -0.829 57.114 58.000 -0.095 0.000 1.013 437 F CB 1.511 40.456 39.000 -0.092 0.000 1.136 437 F HN 0.770 nan 8.300 nan 0.000 0.470 438 S N 3.947 119.638 115.700 -0.015 0.000 2.543 438 S HA 0.723 5.193 4.470 0.000 0.000 0.271 438 S C -1.225 173.328 174.600 -0.078 0.000 1.148 438 S CA -0.915 57.199 58.200 -0.143 0.000 0.914 438 S CB 1.091 64.184 63.200 -0.177 0.000 1.096 438 S HN 0.770 nan 8.310 nan 0.000 0.471 439 I N 3.244 123.728 120.570 -0.144 0.000 2.312 439 I HA 0.340 4.510 4.170 0.000 0.000 0.290 439 I C 1.172 177.157 176.117 -0.219 0.000 1.008 439 I CA -0.645 60.538 61.300 -0.195 0.000 1.226 439 I CB 1.453 39.258 38.000 -0.324 0.000 1.371 439 I HN 0.891 nan 8.210 nan 0.000 0.468 440 T N 2.761 117.209 114.554 -0.177 0.000 2.663 440 T HA 0.090 4.440 4.350 0.000 0.000 0.325 440 T C 1.038 175.622 174.700 -0.194 0.000 1.059 440 T CA -0.400 61.605 62.100 -0.158 0.000 1.039 440 T CB 0.338 69.132 68.868 -0.123 0.000 0.996 440 T HN 0.649 nan 8.240 nan 0.000 0.539 441 R N -1.092 119.321 120.500 -0.145 0.000 3.610 441 R HA -0.139 4.201 4.340 0.000 0.000 0.274 441 R C 0.219 176.442 176.300 -0.128 0.000 1.123 441 R CA 1.387 57.412 56.100 -0.125 0.000 0.747 441 R CB -2.813 27.399 30.300 -0.146 0.000 1.149 441 R HN 1.153 nan 8.270 nan 0.000 0.471 442 T N -2.751 111.707 114.554 -0.161 0.000 2.977 442 T HA 0.354 4.704 4.350 0.000 0.000 0.345 442 T C 1.116 175.705 174.700 -0.186 0.000 1.562 442 T CA -0.337 61.646 62.100 -0.196 0.000 1.090 442 T CB 1.052 69.633 68.868 -0.479 0.000 1.383 442 T HN 0.214 nan 8.240 nan 0.000 0.484 443 R N 1.208 121.665 120.500 -0.072 0.000 2.196 443 R HA -0.120 4.220 4.340 0.000 0.000 0.259 443 R C 1.201 177.464 176.300 -0.062 0.000 1.154 443 R CA 1.649 57.747 56.100 -0.004 0.000 0.976 443 R CB -0.697 29.693 30.300 0.150 0.000 0.888 443 R HN 0.399 nan 8.270 nan 0.000 0.453 444 V N 1.515 121.336 119.914 -0.156 0.000 2.479 444 V HA 0.142 4.262 4.120 0.000 0.000 0.281 444 V C -0.598 175.381 176.094 -0.191 0.000 1.031 444 V CA 0.568 62.787 62.300 -0.134 0.000 1.038 444 V CB 1.071 32.815 31.823 -0.131 0.000 0.981 444 V HN 0.272 nan 8.190 nan 0.000 0.478 445 S N 5.583 121.160 115.700 -0.205 0.000 2.578 445 S HA 0.575 5.045 4.470 0.000 0.000 0.285 445 S C -0.459 173.962 174.600 -0.298 0.000 1.126 445 S CA -0.929 57.112 58.200 -0.265 0.000 0.878 445 S CB 1.544 64.631 63.200 -0.188 0.000 1.091 445 S HN 0.844 nan 8.310 nan 0.000 0.450 446 R N 0.367 120.628 120.500 -0.397 0.000 3.208 446 R HA -0.098 4.242 4.340 0.000 0.000 0.276 446 R C -1.351 174.620 176.300 -0.549 0.000 1.108 446 R CA 0.310 56.159 56.100 -0.419 0.000 0.738 446 R CB -1.984 28.158 30.300 -0.262 0.000 1.350 446 R HN 0.521 nan 8.270 nan 0.000 0.406 447 L N 0.808 121.566 121.223 -0.775 0.000 2.381 447 L HA 0.589 4.929 4.340 0.000 0.000 0.268 447 L C 0.077 176.575 176.870 -0.620 0.000 0.997 447 L CA -1.094 53.328 54.840 -0.696 0.000 0.818 447 L CB 1.462 43.115 42.059 -0.678 0.000 1.310 447 L HN -0.071 nan 8.230 nan 0.000 0.416 448 Y N 0.607 120.925 120.300 0.030 0.000 2.496 448 Y HA 0.813 5.363 4.550 0.000 0.000 0.325 448 Y C 0.987 177.092 175.900 0.342 0.000 1.271 448 Y CA -0.073 58.131 58.100 0.173 0.000 1.368 448 Y CB 1.252 39.773 38.460 0.102 0.000 1.415 448 Y HN 0.691 nan 8.280 nan 0.000 0.527 449 G N -0.232 108.816 108.800 0.414 0.000 2.479 449 G HA2 0.123 4.083 3.960 0.000 0.000 0.686 449 G HA3 0.123 4.083 3.960 0.000 0.000 0.686 449 G C -2.526 172.401 174.900 0.046 0.000 1.295 449 G CA -1.119 44.105 45.100 0.207 0.000 0.922 449 G HN 0.591 nan 8.290 nan 0.000 0.582 450 L N 2.605 123.797 121.223 -0.051 0.000 2.316 450 L HA 0.711 5.051 4.340 0.000 0.000 0.280 450 L C -2.017 174.783 176.870 -0.118 0.000 1.006 450 L CA -1.990 52.785 54.840 -0.108 0.000 0.836 450 L CB 1.927 43.939 42.059 -0.078 0.000 1.221 450 L HN 0.497 nan 8.230 nan 0.000 0.418 451 P HA 0.209 nan 4.420 nan 0.000 0.286 451 P C -0.430 176.699 177.300 -0.284 0.000 1.261 451 P CA -0.614 62.311 63.100 -0.292 0.000 0.821 451 P CB 1.643 33.010 31.700 -0.554 0.000 1.013 452 A N 2.368 124.872 122.820 -0.528 0.000 2.236 452 A HA 0.211 4.531 4.320 0.000 0.000 0.214 452 A C 1.793 179.043 177.584 -0.556 0.000 1.287 452 A CA 0.896 52.348 52.037 -0.974 0.000 0.909 452 A CB -1.308 16.609 19.000 -1.806 0.000 0.839 452 A HN 0.598 nan 8.150 nan 0.000 0.486 453 A N 0.497 123.076 122.820 -0.401 0.000 1.832 453 A HA -0.019 4.301 4.320 0.000 0.000 0.214 453 A C 1.295 178.713 177.584 -0.277 0.000 1.204 453 A CA 1.475 53.271 52.037 -0.402 0.000 0.606 453 A CB -0.143 18.689 19.000 -0.280 0.000 0.849 453 A HN 0.500 nan 8.150 nan 0.000 0.445 454 N N -1.288 117.323 118.700 -0.148 0.000 2.687 454 N HA 0.288 5.028 4.740 0.000 0.000 0.275 454 N C -2.595 172.876 175.510 -0.066 0.000 1.789 454 N CA -1.625 51.390 53.050 -0.057 0.000 0.806 454 N CB 0.824 39.327 38.487 0.025 0.000 1.256 454 N HN -0.083 nan 8.380 nan 0.000 0.500 455 P HA -0.067 nan 4.420 nan 0.000 0.215 455 P C 0.949 178.278 177.300 0.048 0.000 1.153 455 P CA 1.104 64.094 63.100 -0.183 0.000 0.853 455 P CB 0.414 31.819 31.700 -0.490 0.000 0.788 456 N N -0.800 117.961 118.700 0.102 0.000 2.120 456 N HA -0.138 4.602 4.740 0.000 0.000 0.188 456 N C 0.481 175.968 175.510 -0.039 0.000 1.024 456 N CA 1.164 54.259 53.050 0.075 0.000 0.852 456 N CB -1.381 37.109 38.487 0.004 0.000 1.003 456 N HN 0.133 nan 8.380 nan 0.000 0.424 457 N N -0.077 118.613 118.700 -0.017 0.000 2.681 457 N HA -0.204 4.536 4.740 0.000 0.000 0.259 457 N C 0.761 176.222 175.510 -0.082 0.000 1.066 457 N CA 1.340 54.373 53.050 -0.028 0.000 0.717 457 N CB -1.295 37.199 38.487 0.012 0.000 0.885 457 N HN 0.455 nan 8.380 nan 0.000 0.547 458 G N 0.337 109.086 108.800 -0.085 0.000 2.693 458 G HA2 -0.447 3.513 3.960 0.000 0.000 0.240 458 G HA3 -0.447 3.513 3.960 0.000 0.000 0.240 458 G C 0.320 175.112 174.900 -0.181 0.000 1.102 458 G CA 1.082 46.117 45.100 -0.109 0.000 0.694 458 G HN 0.764 nan 8.290 nan 0.000 0.531 459 K N 0.778 121.025 120.400 -0.255 0.000 2.524 459 K HA 0.189 4.509 4.320 0.000 0.000 0.279 459 K C 1.163 177.500 176.600 -0.438 0.000 0.993 459 K CA 0.445 56.492 56.287 -0.400 0.000 1.030 459 K CB 0.743 32.885 32.500 -0.597 0.000 0.891 459 K HN 0.265 nan 8.250 nan 0.000 0.488 460 E N 2.683 122.595 120.200 -0.480 0.000 2.274 460 E HA -0.116 4.235 4.350 0.000 0.000 0.194 460 E C -0.784 175.505 176.600 -0.517 0.000 0.996 460 E CA 1.156 57.298 56.400 -0.431 0.000 0.840 460 E CB 0.097 29.591 29.700 -0.344 0.000 0.772 460 E HN 0.482 nan 8.360 nan 0.000 0.491 461 Y N -4.256 115.705 120.300 -0.565 0.000 2.721 461 Y HA 0.396 4.946 4.550 0.000 0.000 0.357 461 Y C -1.826 173.675 175.900 -0.664 0.000 1.183 461 Y CA -1.855 55.835 58.100 -0.684 0.000 1.231 461 Y CB -0.303 37.745 38.460 -0.688 0.000 1.390 461 Y HN -0.241 nan 8.280 nan 0.000 0.488 462 Y N 1.716 121.784 120.300 -0.387 0.000 2.334 462 Y HA 0.581 5.131 4.550 0.000 0.000 0.328 462 Y C 0.357 176.145 175.900 -0.187 0.000 1.130 462 Y CA -0.564 57.305 58.100 -0.386 0.000 1.163 462 Y CB 1.687 39.740 38.460 -0.678 0.000 1.207 462 Y HN 0.753 nan 8.280 nan 0.000 0.471 463 E N 1.562 121.888 120.200 0.210 0.000 2.256 463 E HA 0.774 5.124 4.350 0.000 0.000 0.267 463 E C -1.880 174.814 176.600 0.158 0.000 0.892 463 E CA -0.760 55.745 56.400 0.175 0.000 0.775 463 E CB 1.951 31.736 29.700 0.141 0.000 1.207 463 E HN 0.441 nan 8.360 nan 0.000 0.420 464 V N 1.777 121.747 119.914 0.094 0.000 2.777 464 V HA 0.630 4.750 4.120 0.000 0.000 0.306 464 V C -0.668 175.383 176.094 -0.071 0.000 1.112 464 V CA -0.693 61.624 62.300 0.028 0.000 0.917 464 V CB 1.586 33.436 31.823 0.044 0.000 1.018 464 V HN 0.818 nan 8.190 nan 0.000 0.426 465 A N 2.622 125.396 122.820 -0.076 0.000 2.299 465 A HA 1.081 5.401 4.320 0.000 0.000 0.332 465 A C 0.240 177.760 177.584 -0.106 0.000 1.131 465 A CA 0.049 52.019 52.037 -0.112 0.000 0.844 465 A CB 1.854 20.803 19.000 -0.085 0.000 1.251 465 A HN 1.843 nan 8.150 nan 0.000 0.486 466 G N -0.259 108.474 108.800 -0.111 0.000 2.320 466 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 466 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 466 G C -1.239 173.626 174.900 -0.059 0.000 1.306 466 G CA -0.292 44.756 45.100 -0.087 0.000 0.836 466 G HN 1.335 nan 8.290 nan 0.000 0.517 467 R N -1.544 118.944 120.500 -0.020 0.000 2.799 467 R HA 0.889 5.229 4.340 0.000 0.000 0.270 467 R C -1.169 175.188 176.300 0.095 0.000 1.010 467 R CA -0.951 55.124 56.100 -0.041 0.000 0.916 467 R CB 1.906 32.151 30.300 -0.091 0.000 1.228 467 R HN 1.249 nan 8.270 nan 0.000 0.469 468 F N -1.647 118.343 119.950 0.066 0.000 2.692 468 F HA 0.792 5.319 4.527 0.000 0.000 0.320 468 F C -1.238 174.605 175.800 0.073 0.000 1.123 468 F CA -1.213 56.844 58.000 0.095 0.000 0.961 468 F CB 1.945 41.046 39.000 0.168 0.000 1.383 468 F HN 0.619 nan 8.300 nan 0.000 0.483 469 S N 1.546 117.514 115.700 0.446 0.000 2.619 469 S HA 0.852 5.322 4.470 0.000 0.000 0.280 469 S C -1.563 173.203 174.600 0.277 0.000 1.150 469 S CA -0.438 57.932 58.200 0.282 0.000 0.978 469 S CB 0.972 64.249 63.200 0.129 0.000 1.041 469 S HN 1.362 nan 8.310 nan 0.000 0.485 470 L N 1.771 123.148 121.223 0.257 0.000 2.801 470 L HA 0.795 5.135 4.340 0.000 0.000 0.264 470 L C -1.636 175.320 176.870 0.143 0.000 1.086 470 L CA -0.954 53.988 54.840 0.169 0.000 0.920 470 L CB 1.160 43.300 42.059 0.135 0.000 1.529 470 L HN 0.586 nan 8.230 nan 0.000 0.399 471 I N 1.005 121.642 120.570 0.112 0.000 2.560 471 I HA 0.380 4.550 4.170 0.000 0.000 0.278 471 I C -0.491 175.699 176.117 0.122 0.000 1.089 471 I CA -0.274 61.083 61.300 0.094 0.000 1.086 471 I CB 1.723 39.749 38.000 0.043 0.000 1.202 471 I HN 0.697 nan 8.210 nan 0.000 0.471 472 S N 5.971 121.797 115.700 0.209 0.000 2.489 472 S HA 0.422 4.892 4.470 0.000 0.000 0.277 472 S C -0.486 174.247 174.600 0.221 0.000 1.230 472 S CA -0.514 57.823 58.200 0.227 0.000 1.053 472 S CB 0.774 64.146 63.200 0.286 0.000 0.955 472 S HN 0.436 nan 8.310 nan 0.000 0.488 473 L N 7.789 129.123 121.223 0.186 0.000 2.325 473 L HA 0.564 4.904 4.340 0.000 0.000 0.284 473 L C -0.680 176.389 176.870 0.332 0.000 1.089 473 L CA 0.399 55.314 54.840 0.125 0.000 0.836 473 L CB 0.180 42.162 42.059 -0.128 0.000 1.184 473 L HN 0.558 nan 8.230 nan 0.000 0.444 474 V N 6.885 127.090 119.914 0.485 0.000 3.158 474 V HA 0.672 4.792 4.120 0.000 0.000 0.311 474 V C -2.265 174.180 176.094 0.585 0.000 1.181 474 V CA -1.309 61.343 62.300 0.586 0.000 1.054 474 V CB 2.659 34.699 31.823 0.360 0.000 1.085 474 V HN 0.674 nan 8.190 nan 0.000 0.446 475 P HA 0.241 nan 4.420 nan 0.000 0.281 475 P C 0.202 177.492 177.300 -0.018 0.000 1.281 475 P CA -0.188 62.734 63.100 -0.296 0.000 0.811 475 P CB 1.637 32.954 31.700 -0.638 0.000 1.154 476 S N -0.811 114.867 115.700 -0.036 0.000 2.470 476 S HA 0.018 4.488 4.470 0.000 0.000 0.222 476 S C 0.931 175.558 174.600 0.044 0.000 1.024 476 S CA 0.056 58.276 58.200 0.032 0.000 0.931 476 S CB -0.870 62.347 63.200 0.029 0.000 0.791 476 S HN 0.437 nan 8.310 nan 0.000 0.513 477 N N 2.440 121.172 118.700 0.052 0.000 2.549 477 N HA 0.032 4.772 4.740 0.000 0.000 0.267 477 N C -1.043 174.553 175.510 0.144 0.000 1.182 477 N CA -0.196 52.917 53.050 0.105 0.000 1.019 477 N CB 0.202 38.805 38.487 0.193 0.000 1.380 477 N HN 0.278 nan 8.380 nan 0.000 0.505 478 D N 1.981 122.432 120.400 0.085 0.000 2.941 478 D HA -0.006 4.634 4.640 0.000 0.000 0.236 478 D C -0.297 176.027 176.300 0.041 0.000 1.147 478 D CA 0.530 54.581 54.000 0.086 0.000 0.975 478 D CB 0.258 41.107 40.800 0.082 0.000 1.162 478 D HN 0.476 nan 8.370 nan 0.000 0.444 479 D N -0.472 119.923 120.400 -0.007 0.000 2.556 479 D HA -0.011 4.629 4.640 0.000 0.000 0.237 479 D C -0.234 175.962 176.300 -0.172 0.000 1.296 479 D CA -0.311 53.626 54.000 -0.106 0.000 0.807 479 D CB 0.266 40.956 40.800 -0.182 0.000 1.084 479 D HN 0.200 nan 8.370 nan 0.000 0.510 480 Y N 1.957 122.246 120.300 -0.018 0.000 2.350 480 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 480 Y C 0.837 176.739 175.900 0.003 0.000 1.006 480 Y CA -0.117 57.971 58.100 -0.021 0.000 1.166 480 Y CB 0.906 39.333 38.460 -0.055 0.000 1.168 480 Y HN -0.303 nan 8.280 nan 0.000 0.502 481 Q N 1.535 121.429 119.800 0.156 0.000 2.301 481 Q HA 0.534 4.874 4.340 0.000 0.000 0.267 481 Q C -0.773 175.290 176.000 0.105 0.000 1.035 481 Q CA -0.988 54.879 55.803 0.107 0.000 0.856 481 Q CB 2.016 30.789 28.738 0.059 0.000 1.337 481 Q HN 0.535 nan 8.270 nan 0.000 0.450 482 T N 2.226 116.829 114.554 0.081 0.000 2.859 482 T HA 0.386 4.736 4.350 0.000 0.000 0.281 482 T C -2.354 172.357 174.700 0.018 0.000 1.005 482 T CA -1.432 60.701 62.100 0.057 0.000 1.025 482 T CB 0.948 69.848 68.868 0.054 0.000 0.977 482 T HN 0.316 nan 8.240 nan 0.000 0.458 483 P HA 0.190 nan 4.420 nan 0.000 0.261 483 P C 0.256 177.516 177.300 -0.066 0.000 1.183 483 P CA 0.114 63.203 63.100 -0.019 0.000 0.761 483 P CB 0.527 32.221 31.700 -0.010 0.000 0.785 484 I N 1.621 122.135 120.570 -0.092 0.000 4.124 484 I HA 0.043 4.213 4.170 0.000 0.000 0.311 484 I C 0.338 176.336 176.117 -0.198 0.000 1.259 484 I CA 0.282 61.472 61.300 -0.184 0.000 1.315 484 I CB 0.406 38.285 38.000 -0.202 0.000 1.223 484 I HN 0.335 nan 8.210 nan 0.000 0.441 485 T N 0.105 114.589 114.554 -0.116 0.000 2.909 485 T HA 0.359 4.709 4.350 0.000 0.000 0.289 485 T C -0.106 174.564 174.700 -0.050 0.000 1.005 485 T CA -0.603 61.450 62.100 -0.078 0.000 1.084 485 T CB 1.349 70.198 68.868 -0.032 0.000 0.975 485 T HN 0.059 nan 8.240 nan 0.000 0.509 486 N N 0.497 119.181 118.700 -0.026 0.000 2.525 486 N HA 0.686 5.426 4.740 0.000 0.000 0.288 486 N C -0.980 174.522 175.510 -0.013 0.000 1.242 486 N CA -0.919 52.126 53.050 -0.008 0.000 0.905 486 N CB 1.909 40.402 38.487 0.010 0.000 1.258 486 N HN 0.899 nan 8.380 nan 0.000 0.551 487 S N -1.231 114.457 115.700 -0.019 0.000 2.446 487 S HA 0.385 4.855 4.470 0.000 0.000 0.230 487 S C -1.138 173.440 174.600 -0.038 0.000 1.051 487 S CA -0.842 57.335 58.200 -0.038 0.000 1.113 487 S CB -0.476 62.711 63.200 -0.022 0.000 1.184 487 S HN 0.168 nan 8.310 nan 0.000 0.435 488 V N 2.303 122.180 119.914 -0.062 0.000 2.532 488 V HA 0.711 4.831 4.120 0.000 0.000 0.295 488 V C 0.287 176.347 176.094 -0.057 0.000 1.041 488 V CA -0.595 61.674 62.300 -0.052 0.000 0.926 488 V CB 1.697 33.489 31.823 -0.052 0.000 0.992 488 V HN 0.914 nan 8.190 nan 0.000 0.457 489 T N 2.553 117.079 114.554 -0.046 0.000 3.697 489 T HA 0.209 4.559 4.350 0.000 0.000 0.260 489 T C -0.342 174.334 174.700 -0.040 0.000 0.998 489 T CA -0.013 62.063 62.100 -0.041 0.000 1.128 489 T CB 0.686 69.534 68.868 -0.032 0.000 1.082 489 T HN 0.437 nan 8.240 nan 0.000 0.541 490 V N 1.900 121.785 119.914 -0.048 0.000 2.997 490 V HA 0.573 4.693 4.120 0.000 0.000 0.311 490 V C -0.011 176.057 176.094 -0.043 0.000 1.066 490 V CA -0.550 61.719 62.300 -0.050 0.000 1.039 490 V CB 0.752 32.534 31.823 -0.068 0.000 1.081 490 V HN 0.614 nan 8.190 nan 0.000 0.467 491 R N 3.135 123.611 120.500 -0.040 0.000 3.332 491 R HA -0.142 4.198 4.340 0.000 0.000 0.263 491 R C 0.988 177.272 176.300 -0.027 0.000 1.053 491 R CA 0.752 56.832 56.100 -0.033 0.000 0.705 491 R CB -1.873 28.408 30.300 -0.033 0.000 1.166 491 R HN 0.883 nan 8.270 nan 0.000 0.427 492 Q N 0.715 120.500 119.800 -0.025 0.000 2.181 492 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 492 Q C 1.668 177.658 176.000 -0.017 0.000 0.980 492 Q CA 2.191 57.982 55.803 -0.020 0.000 0.862 492 Q CB -0.012 28.715 28.738 -0.019 0.000 0.905 492 Q HN 0.655 nan 8.270 nan 0.000 0.429 493 D N 0.566 120.956 120.400 -0.017 0.000 2.087 493 D HA -0.203 4.437 4.640 0.000 0.000 0.192 493 D C 2.083 178.375 176.300 -0.014 0.000 0.993 493 D CA 1.100 55.091 54.000 -0.014 0.000 0.828 493 D CB -0.875 39.916 40.800 -0.015 0.000 0.968 493 D HN 0.230 nan 8.370 nan 0.000 0.448 494 L N 0.503 121.717 121.223 -0.016 0.000 1.971 494 L HA -0.221 4.119 4.340 0.000 0.000 0.215 494 L C 2.912 179.773 176.870 -0.014 0.000 1.072 494 L CA 2.032 56.863 54.840 -0.015 0.000 0.758 494 L CB -0.819 41.230 42.059 -0.017 0.000 0.889 494 L HN 0.181 nan 8.230 nan 0.000 0.433 495 E N 0.356 120.546 120.200 -0.015 0.000 2.113 495 E HA -0.354 3.996 4.350 0.000 0.000 0.210 495 E C 2.323 178.917 176.600 -0.010 0.000 1.040 495 E CA 2.214 58.606 56.400 -0.014 0.000 0.847 495 E CB -0.102 29.589 29.700 -0.015 0.000 0.755 495 E HN 0.285 nan 8.360 nan 0.000 0.459 496 R N 0.076 120.570 120.500 -0.009 0.000 2.070 496 R HA -0.211 4.129 4.340 0.000 0.000 0.232 496 R C 2.556 178.854 176.300 -0.004 0.000 1.138 496 R CA 2.165 58.262 56.100 -0.006 0.000 0.936 496 R CB -0.253 30.044 30.300 -0.006 0.000 0.839 496 R HN 0.292 nan 8.270 nan 0.000 0.429 497 Q N 0.232 120.029 119.800 -0.006 0.000 2.133 497 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 497 Q C 2.156 178.153 176.000 -0.005 0.000 0.991 497 Q CA 1.858 57.658 55.803 -0.005 0.000 0.867 497 Q CB -0.264 28.470 28.738 -0.007 0.000 0.911 497 Q HN 0.304 nan 8.270 nan 0.000 0.417 498 L N 0.246 121.463 121.223 -0.009 0.000 1.948 498 L HA -0.049 4.291 4.340 0.000 0.000 0.212 498 L C 2.168 179.035 176.870 -0.004 0.000 1.074 498 L CA 2.537 57.370 54.840 -0.013 0.000 0.753 498 L CB -1.351 40.698 42.059 -0.017 0.000 0.888 498 L HN 0.167 nan 8.230 nan 0.000 0.432 499 G N -0.968 107.831 108.800 -0.001 0.000 2.556 499 G HA2 -0.360 3.600 3.960 0.000 0.000 0.220 499 G HA3 -0.360 3.600 3.960 0.000 0.000 0.220 499 G C 1.462 176.372 174.900 0.016 0.000 1.156 499 G CA 1.147 46.252 45.100 0.007 0.000 0.766 499 G HN 0.612 nan 8.290 nan 0.000 0.583 500 E N -0.444 119.764 120.200 0.013 0.000 2.085 500 E HA -0.133 4.217 4.350 0.000 0.000 0.194 500 E C 2.413 179.031 176.600 0.030 0.000 0.994 500 E CA 0.965 57.376 56.400 0.018 0.000 0.801 500 E CB -0.184 29.523 29.700 0.012 0.000 0.743 500 E HN 0.385 nan 8.360 nan 0.000 0.453 501 L N 1.244 122.482 121.223 0.026 0.000 2.056 501 L HA -0.142 4.198 4.340 0.000 0.000 0.207 501 L C 2.317 179.232 176.870 0.074 0.000 1.078 501 L CA 1.616 56.479 54.840 0.038 0.000 0.749 501 L CB -0.400 41.664 42.059 0.009 0.000 0.901 501 L HN -0.095 nan 8.230 nan 0.000 0.433 502 R N 0.290 120.821 120.500 0.053 0.000 2.113 502 R HA -0.198 4.142 4.340 0.000 0.000 0.244 502 R C 2.017 178.402 176.300 0.142 0.000 1.142 502 R CA 1.890 58.043 56.100 0.089 0.000 0.953 502 R CB -0.753 29.577 30.300 0.050 0.000 0.860 502 R HN 0.478 nan 8.270 nan 0.000 0.438 503 E N 0.974 121.225 120.200 0.086 0.000 2.007 503 E HA -0.219 4.132 4.350 0.000 0.000 0.203 503 E C 1.957 178.602 176.600 0.074 0.000 1.020 503 E CA 1.875 58.316 56.400 0.067 0.000 0.845 503 E CB -0.567 29.157 29.700 0.040 0.000 0.779 503 E HN 0.551 nan 8.360 nan 0.000 0.466 504 E N -0.063 120.180 120.200 0.071 0.000 2.136 504 E HA -0.228 4.122 4.350 0.000 0.000 0.202 504 E C 1.943 178.595 176.600 0.087 0.000 1.019 504 E CA 1.198 57.635 56.400 0.062 0.000 0.819 504 E CB -0.340 29.397 29.700 0.062 0.000 0.739 504 E HN 0.140 nan 8.360 nan 0.000 0.458 505 F N 2.346 122.292 119.950 -0.007 0.000 2.000 505 F HA -0.235 4.292 4.527 0.000 0.000 0.295 505 F C 1.954 177.750 175.800 -0.007 0.000 1.159 505 F CA 1.855 59.851 58.000 -0.007 0.000 1.171 505 F CB -0.659 38.336 39.000 -0.008 0.000 0.971 505 F HN -0.125 nan 8.300 nan 0.000 0.479 506 N N 0.802 119.497 118.700 -0.009 0.000 2.112 506 N HA -0.323 4.417 4.740 0.000 0.000 0.200 506 N C 1.874 177.266 175.510 -0.197 0.000 1.011 506 N CA 2.181 55.147 53.050 -0.141 0.000 0.891 506 N CB -1.171 37.331 38.487 0.025 0.000 1.060 506 N HN 0.514 nan 8.380 nan 0.000 0.478 507 A N 0.649 123.407 122.820 -0.104 0.000 1.852 507 A HA -0.190 4.130 4.320 0.000 0.000 0.217 507 A C 2.307 179.813 177.584 -0.130 0.000 1.215 507 A CA 1.892 53.877 52.037 -0.086 0.000 0.641 507 A CB -1.207 17.768 19.000 -0.042 0.000 0.838 507 A HN 0.314 nan 8.150 nan 0.000 0.450 508 L N -0.187 120.945 121.223 -0.151 0.000 2.012 508 L HA -0.161 4.179 4.340 0.000 0.000 0.210 508 L C 2.680 179.408 176.870 -0.238 0.000 1.073 508 L CA 2.665 57.410 54.840 -0.159 0.000 0.748 508 L CB -0.642 41.340 42.059 -0.128 0.000 0.891 508 L HN 0.419 nan 8.230 nan 0.000 0.431 509 S N -1.204 114.231 115.700 -0.441 0.000 2.374 509 S HA -0.341 4.129 4.470 0.000 0.000 0.227 509 S C 2.076 176.530 174.600 -0.244 0.000 1.037 509 S CA 1.903 59.823 58.200 -0.467 0.000 1.024 509 S CB -0.415 62.320 63.200 -0.776 0.000 0.861 509 S HN 0.719 nan 8.310 nan 0.000 0.456 510 Q N 0.310 119.991 119.800 -0.198 0.000 2.046 510 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 510 Q C 1.918 177.864 176.000 -0.090 0.000 0.975 510 Q CA 1.720 57.453 55.803 -0.117 0.000 0.836 510 Q CB -0.303 28.381 28.738 -0.089 0.000 0.896 510 Q HN 0.696 nan 8.270 nan 0.000 0.428 511 E N 0.317 120.462 120.200 -0.091 0.000 2.209 511 E HA -0.194 4.156 4.350 0.000 0.000 0.196 511 E C 1.989 178.554 176.600 -0.059 0.000 0.993 511 E CA 1.120 57.481 56.400 -0.065 0.000 0.819 511 E CB -0.099 29.565 29.700 -0.060 0.000 0.745 511 E HN 0.502 nan 8.360 nan 0.000 0.477 512 I N 0.943 121.469 120.570 -0.074 0.000 2.162 512 I HA -0.193 3.977 4.170 0.000 0.000 0.238 512 I C 2.502 178.592 176.117 -0.046 0.000 1.076 512 I CA 0.815 62.081 61.300 -0.057 0.000 1.353 512 I CB -0.294 37.666 38.000 -0.066 0.000 1.063 512 I HN 0.053 nan 8.210 nan 0.000 0.408 513 A N -0.056 122.732 122.820 -0.052 0.000 2.131 513 A HA -0.220 4.100 4.320 0.000 0.000 0.220 513 A C 2.224 179.789 177.584 -0.031 0.000 1.158 513 A CA 1.551 53.566 52.037 -0.038 0.000 0.665 513 A CB -0.576 18.399 19.000 -0.041 0.000 0.795 513 A HN 0.484 nan 8.150 nan 0.000 0.460 514 M N -1.225 118.355 119.600 -0.034 0.000 2.509 514 M HA 0.060 4.540 4.480 0.000 0.000 0.250 514 M C 1.858 178.144 176.300 -0.023 0.000 1.132 514 M CA 1.073 56.357 55.300 -0.027 0.000 1.080 514 M CB 0.280 32.862 32.600 -0.030 0.000 1.408 514 M HN 0.381 nan 8.290 nan 0.000 0.484 515 S N -0.222 115.463 115.700 -0.025 0.000 2.593 515 S HA 0.068 4.538 4.470 0.000 0.000 0.217 515 S C 0.694 175.285 174.600 -0.016 0.000 0.966 515 S CA 0.190 58.377 58.200 -0.020 0.000 0.914 515 S CB 0.048 63.234 63.200 -0.023 0.000 0.776 515 S HN 0.607 nan 8.310 nan 0.000 0.523 516 Q N 1.018 120.808 119.800 -0.016 0.000 2.656 516 Q HA 0.492 4.832 4.340 0.000 0.000 0.389 516 Q C -1.227 174.767 176.000 -0.011 0.000 0.883 516 Q CA -0.248 55.548 55.803 -0.012 0.000 1.056 516 Q CB 1.036 29.767 28.738 -0.012 0.000 1.391 516 Q HN 0.461 nan 8.270 nan 0.000 0.399 517 L N 0.000 121.217 121.223 -0.011 0.000 2.949 517 L HA 0.000 4.340 4.340 0.000 0.000 0.249 517 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 517 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 517 L HN 0.000 nan 8.230 nan 0.000 0.502