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 3f5c_1_A DATA FIRST_RESID 318 DATA SEQUENCE ASIPHLILEL LKCEPDEPQV QAKIMAYLQQ EQSNRNRQEK LSAFGLLCKM DATA SEQUENCE ADQTLFSIVE WARSSIFFRE LKVDDQMKLL QNCWSELLIL DHIYRQVAHG DATA SEQUENCE KEGTIFLVTG EHVDYSTIIS HTEVAFNNLL SLAQELVVRL RSLQFDQREF DATA SEQUENCE VCLKFLVLFS SDVKNLENLQ LVEGVQEQVN AALLDYTVCN YPQQTEKFGQ DATA SEQUENCE LLLRLPELRA ISKQAEDYLY YKHVNGDVPY NNLLIEMLHA KRA 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 318 A HA 0.000 nan 4.320 nan 0.000 0.244 318 A C 0.000 177.549 177.584 -0.058 0.000 1.274 318 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 318 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 319 S N 1.287 116.961 115.700 -0.044 0.000 2.603 319 S HA 0.631 5.101 4.470 -0.000 0.000 0.268 319 S C 0.133 174.745 174.600 0.019 0.000 1.317 319 S CA 0.100 58.290 58.200 -0.017 0.000 1.012 319 S CB 0.575 63.753 63.200 -0.036 0.000 0.926 319 S HN 0.406 nan 8.310 nan 0.000 0.539 320 I N 1.704 122.297 120.570 0.038 0.000 2.603 320 I HA 0.453 4.623 4.170 -0.000 0.000 0.300 320 I C -2.527 173.581 176.117 -0.014 0.000 1.017 320 I CA -3.051 58.305 61.300 0.092 0.000 1.098 320 I CB 0.262 38.334 38.000 0.121 0.000 1.279 320 I HN 0.287 nan 8.210 nan 0.000 0.437 321 P HA 0.109 nan 4.420 nan 0.000 0.270 321 P C 0.548 177.797 177.300 -0.085 0.000 1.227 321 P CA 0.171 63.224 63.100 -0.079 0.000 0.788 321 P CB 0.396 32.100 31.700 0.008 0.000 0.926 322 H N -0.080 119.002 119.070 0.020 0.000 2.390 322 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 322 H C 1.714 177.050 175.328 0.014 0.000 1.106 322 H CA 1.244 57.302 56.048 0.016 0.000 1.297 322 H CB -0.309 29.463 29.762 0.016 0.000 1.375 322 H HN 0.219 nan 8.280 nan 0.000 0.509 323 L N 0.028 121.322 121.223 0.118 0.000 1.955 323 L HA -0.179 4.160 4.340 -0.000 0.000 0.213 323 L C 2.302 179.168 176.870 -0.007 0.000 1.072 323 L CA 1.666 56.535 54.840 0.048 0.000 0.755 323 L CB -0.980 41.059 42.059 -0.034 0.000 0.888 323 L HN 0.300 nan 8.230 nan 0.000 0.432 324 I N -0.282 120.268 120.570 -0.033 0.000 2.335 324 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 324 I C 2.609 178.715 176.117 -0.018 0.000 1.129 324 I CA 0.990 62.257 61.300 -0.056 0.000 1.402 324 I CB -0.578 37.377 38.000 -0.075 0.000 1.069 324 I HN 0.169 nan 8.210 nan 0.000 0.424 325 L N -0.114 121.114 121.223 0.008 0.000 2.042 325 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 325 L C 2.393 179.282 176.870 0.031 0.000 1.076 325 L CA 1.602 56.456 54.840 0.023 0.000 0.749 325 L CB -0.601 41.475 42.059 0.029 0.000 0.893 325 L HN 0.329 nan 8.230 nan 0.000 0.432 326 E N -0.330 119.889 120.200 0.031 0.000 2.318 326 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 326 E C 2.348 178.962 176.600 0.024 0.000 0.998 326 E CA 0.323 56.737 56.400 0.024 0.000 0.859 326 E CB 0.163 29.870 29.700 0.012 0.000 0.812 326 E HN 0.486 nan 8.360 nan 0.000 0.492 327 L N 0.614 121.837 121.223 0.001 0.000 2.093 327 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 327 L C 2.291 179.245 176.870 0.140 0.000 1.085 327 L CA 0.931 55.775 54.840 0.007 0.000 0.755 327 L CB -0.421 41.555 42.059 -0.138 0.000 0.904 327 L HN 0.179 nan 8.230 nan 0.000 0.435 328 L N -0.288 120.994 121.223 0.098 0.000 2.353 328 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 328 L C 2.321 179.268 176.870 0.128 0.000 1.133 328 L CA 1.032 55.945 54.840 0.121 0.000 0.798 328 L CB -0.493 41.612 42.059 0.077 0.000 0.922 328 L HN 0.234 nan 8.230 nan 0.000 0.445 329 K N -0.688 119.774 120.400 0.103 0.000 2.296 329 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 329 K C 1.726 178.389 176.600 0.105 0.000 1.048 329 K CA 0.748 57.086 56.287 0.086 0.000 0.966 329 K CB -0.083 32.447 32.500 0.050 0.000 0.754 329 K HN 0.350 nan 8.250 nan 0.000 0.466 330 C N 2.084 121.470 119.300 0.143 0.000 2.626 330 C HA 0.146 4.606 4.460 -0.000 0.000 0.266 330 C C 0.568 175.726 174.990 0.279 0.000 1.317 330 C CA -0.529 58.566 59.018 0.127 0.000 1.716 330 C CB -1.070 26.709 27.740 0.065 0.000 1.819 330 C HN 0.294 nan 8.230 nan 0.000 0.578 331 E N 2.048 122.437 120.200 0.315 0.000 2.415 331 E HA 0.072 4.422 4.350 -0.000 0.000 0.262 331 E C -1.425 175.344 176.600 0.281 0.000 1.038 331 E CA -1.203 55.405 56.400 0.347 0.000 0.921 331 E CB 0.308 30.150 29.700 0.238 0.000 0.950 331 E HN 0.216 nan 8.360 nan 0.000 0.438 332 P HA 0.012 nan 4.420 nan 0.000 0.236 332 P C 0.087 177.471 177.300 0.140 0.000 1.177 332 P CA 0.469 63.693 63.100 0.206 0.000 0.773 332 P CB 0.550 32.352 31.700 0.169 0.000 0.878 333 D N -1.359 119.121 120.400 0.133 0.000 5.096 333 D HA -0.183 4.457 4.640 -0.000 0.000 0.138 333 D C 0.712 177.073 176.300 0.102 0.000 0.614 333 D CA 1.392 55.456 54.000 0.105 0.000 1.160 333 D CB -1.296 39.557 40.800 0.087 0.000 0.803 333 D HN 0.140 nan 8.370 nan 0.000 0.573 334 E N -2.038 118.216 120.200 0.089 0.000 3.460 334 E HA -0.099 4.250 4.350 -0.000 0.000 0.303 334 E C -2.029 174.613 176.600 0.069 0.000 0.502 334 E CA 0.783 57.233 56.400 0.082 0.000 2.163 334 E CB -1.272 28.483 29.700 0.093 0.000 1.893 334 E HN 0.287 nan 8.360 nan 0.000 0.631 335 P HA -0.011 nan 4.420 nan 0.000 0.220 335 P C 1.305 178.639 177.300 0.056 0.000 1.154 335 P CA 1.027 64.164 63.100 0.061 0.000 0.837 335 P CB 0.105 31.840 31.700 0.059 0.000 0.815 336 Q N 0.066 119.901 119.800 0.058 0.000 2.124 336 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 336 Q C 1.886 177.917 176.000 0.051 0.000 0.977 336 Q CA 1.584 57.418 55.803 0.053 0.000 0.850 336 Q CB -1.062 27.709 28.738 0.055 0.000 0.901 336 Q HN -0.043 nan 8.270 nan 0.000 0.429 337 V N 0.512 120.461 119.914 0.057 0.000 2.244 337 V HA -0.286 3.833 4.120 -0.000 0.000 0.244 337 V C 2.215 178.340 176.094 0.051 0.000 1.042 337 V CA 2.184 64.517 62.300 0.055 0.000 1.006 337 V CB -0.718 31.142 31.823 0.062 0.000 0.641 337 V HN 0.462 nan 8.190 nan 0.000 0.446 338 Q N -0.110 119.721 119.800 0.052 0.000 2.197 338 Q HA -0.249 4.091 4.340 -0.000 0.000 0.207 338 Q C 2.336 178.361 176.000 0.043 0.000 0.984 338 Q CA 1.777 57.608 55.803 0.045 0.000 0.869 338 Q CB -0.460 28.306 28.738 0.046 0.000 0.906 338 Q HN 0.701 nan 8.270 nan 0.000 0.426 339 A N 1.837 124.684 122.820 0.044 0.000 1.845 339 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 339 A C 2.045 179.659 177.584 0.050 0.000 1.195 339 A CA 1.677 53.739 52.037 0.042 0.000 0.616 339 A CB -0.563 18.461 19.000 0.040 0.000 0.832 339 A HN 0.273 nan 8.150 nan 0.000 0.443 340 K N -0.190 120.240 120.400 0.049 0.000 2.000 340 K HA -0.197 4.122 4.320 -0.000 0.000 0.218 340 K C 1.940 178.590 176.600 0.084 0.000 1.053 340 K CA 2.174 58.493 56.287 0.054 0.000 0.946 340 K CB -0.469 32.050 32.500 0.032 0.000 0.723 340 K HN 0.481 nan 8.250 nan 0.000 0.446 341 I N 0.860 121.472 120.570 0.071 0.000 2.099 341 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 341 I C 2.860 179.071 176.117 0.156 0.000 1.066 341 I CA 1.742 63.104 61.300 0.104 0.000 1.324 341 I CB -0.336 37.705 38.000 0.070 0.000 1.037 341 I HN 0.453 nan 8.210 nan 0.000 0.401 342 M N 0.680 120.333 119.600 0.089 0.000 2.202 342 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 342 M C 2.296 178.632 176.300 0.060 0.000 1.063 342 M CA 2.148 57.483 55.300 0.058 0.000 1.097 342 M CB -0.100 32.513 32.600 0.020 0.000 1.382 342 M HN 0.294 nan 8.290 nan 0.000 0.413 343 A N -0.763 122.102 122.820 0.074 0.000 1.929 343 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 343 A C 1.898 179.529 177.584 0.078 0.000 1.176 343 A CA 1.244 53.316 52.037 0.059 0.000 0.628 343 A CB -1.111 17.923 19.000 0.056 0.000 0.816 343 A HN 0.737 nan 8.150 nan 0.000 0.444 344 Y N 0.831 121.132 120.300 0.001 0.000 2.070 344 Y HA -0.230 4.320 4.550 -0.000 0.000 0.280 344 Y C 1.962 177.863 175.900 0.002 0.000 1.148 344 Y CA 2.108 60.210 58.100 0.003 0.000 1.125 344 Y CB -0.351 38.115 38.460 0.010 0.000 0.975 344 Y HN 0.212 nan 8.280 nan 0.000 0.492 345 L N 0.042 121.271 121.223 0.011 0.000 1.989 345 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 345 L C 2.611 179.407 176.870 -0.124 0.000 1.071 345 L CA 1.860 56.645 54.840 -0.093 0.000 0.749 345 L CB -0.933 41.153 42.059 0.045 0.000 0.890 345 L HN 0.266 nan 8.230 nan 0.000 0.431 346 Q N -0.157 119.606 119.800 -0.062 0.000 2.248 346 Q HA -0.262 4.078 4.340 -0.000 0.000 0.208 346 Q C 2.147 178.095 176.000 -0.087 0.000 0.984 346 Q CA 1.640 57.407 55.803 -0.060 0.000 0.875 346 Q CB -0.174 28.545 28.738 -0.033 0.000 0.910 346 Q HN 0.338 nan 8.270 nan 0.000 0.433 347 Q N -0.491 119.232 119.800 -0.129 0.000 2.163 347 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 347 Q C 1.635 177.518 176.000 -0.195 0.000 0.954 347 Q CA 0.969 56.685 55.803 -0.144 0.000 0.851 347 Q CB 0.161 28.815 28.738 -0.140 0.000 0.928 347 Q HN 0.442 nan 8.270 nan 0.000 0.459 348 E N 0.988 121.001 120.200 -0.312 0.000 2.085 348 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 348 E C 1.969 178.478 176.600 -0.151 0.000 0.994 348 E CA 1.639 57.865 56.400 -0.289 0.000 0.801 348 E CB -0.031 29.442 29.700 -0.379 0.000 0.743 348 E HN 0.625 nan 8.360 nan 0.000 0.453 349 Q N -0.231 119.497 119.800 -0.120 0.000 2.096 349 Q HA 0.014 4.353 4.340 -0.000 0.000 0.197 349 Q C 2.275 178.237 176.000 -0.064 0.000 0.964 349 Q CA 1.383 57.140 55.803 -0.076 0.000 0.838 349 Q CB -0.441 28.259 28.738 -0.063 0.000 0.906 349 Q HN -0.013 nan 8.270 nan 0.000 0.444 350 S N 1.459 117.118 115.700 -0.068 0.000 2.419 350 S HA -0.132 4.337 4.470 -0.000 0.000 0.235 350 S C 0.971 175.541 174.600 -0.050 0.000 1.019 350 S CA 0.348 58.516 58.200 -0.053 0.000 0.982 350 S CB -0.656 62.514 63.200 -0.051 0.000 0.789 350 S HN 0.472 nan 8.310 nan 0.000 0.490 351 N N 2.438 121.100 118.700 -0.063 0.000 2.294 351 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 351 N C 0.067 175.554 175.510 -0.039 0.000 1.242 351 N CA 0.298 53.316 53.050 -0.054 0.000 0.848 351 N CB 0.300 38.747 38.487 -0.066 0.000 1.084 351 N HN 0.423 nan 8.380 nan 0.000 0.457 352 R N 2.372 122.853 120.500 -0.031 0.000 3.266 352 R HA 0.220 4.560 4.340 -0.000 0.000 0.224 352 R C -1.191 175.096 176.300 -0.023 0.000 1.525 352 R CA -0.431 55.654 56.100 -0.025 0.000 1.364 352 R CB -0.867 29.420 30.300 -0.021 0.000 1.276 352 R HN 0.311 nan 8.270 nan 0.000 0.660 353 N N 2.909 121.595 118.700 -0.023 0.000 2.407 353 N HA 0.128 4.868 4.740 -0.000 0.000 0.277 353 N C 0.992 176.490 175.510 -0.020 0.000 0.995 353 N CA -0.716 52.321 53.050 -0.021 0.000 0.903 353 N CB 1.773 40.248 38.487 -0.021 0.000 1.218 353 N HN 0.446 nan 8.380 nan 0.000 0.487 354 R N 0.790 121.279 120.500 -0.020 0.000 2.117 354 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 354 R C 0.108 176.397 176.300 -0.018 0.000 1.143 354 R CA 1.160 57.249 56.100 -0.018 0.000 0.968 354 R CB -0.065 30.224 30.300 -0.018 0.000 0.863 354 R HN 0.405 nan 8.270 nan 0.000 0.444 355 Q N 0.137 119.925 119.800 -0.020 0.000 2.448 355 Q HA 0.176 4.516 4.340 -0.000 0.000 0.192 355 Q C -0.715 175.274 176.000 -0.017 0.000 1.001 355 Q CA -0.365 55.426 55.803 -0.019 0.000 1.018 355 Q CB 0.620 29.344 28.738 -0.023 0.000 1.290 355 Q HN 0.301 nan 8.270 nan 0.000 0.517 356 E N 0.149 120.340 120.200 -0.014 0.000 2.298 356 E HA -0.232 4.117 4.350 -0.000 0.000 0.235 356 E C -0.091 176.507 176.600 -0.004 0.000 1.167 356 E CA 0.091 56.486 56.400 -0.008 0.000 0.708 356 E CB -0.383 29.313 29.700 -0.007 0.000 1.236 356 E HN 0.436 nan 8.360 nan 0.000 0.386 357 K N 0.689 121.086 120.400 -0.005 0.000 2.228 357 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 357 K C 1.708 178.309 176.600 0.002 0.000 1.045 357 K CA 1.637 57.922 56.287 -0.004 0.000 0.931 357 K CB -0.171 32.326 32.500 -0.004 0.000 0.727 357 K HN 0.534 nan 8.250 nan 0.000 0.458 358 L N -2.603 118.630 121.223 0.016 0.000 4.190 358 L HA -0.305 4.035 4.340 -0.000 0.000 0.065 358 L C 1.602 178.513 176.870 0.068 0.000 4.153 358 L CA 1.989 56.847 54.840 0.031 0.000 0.763 358 L CB -2.145 39.919 42.059 0.008 0.000 3.453 358 L HN 0.357 nan 8.230 nan 0.000 1.069 359 S N -1.382 114.359 115.700 0.067 0.000 3.334 359 S HA 0.488 4.958 4.470 -0.000 0.000 0.224 359 S C 1.403 176.014 174.600 0.019 0.000 0.959 359 S CA 1.750 59.967 58.200 0.028 0.000 0.815 359 S CB 0.382 63.590 63.200 0.014 0.000 0.861 359 S HN 0.618 nan 8.310 nan 0.000 0.596 360 A N 0.661 123.501 122.820 0.034 0.000 1.903 360 A HA 0.215 4.535 4.320 -0.000 0.000 0.213 360 A C 1.938 179.546 177.584 0.040 0.000 1.185 360 A CA 1.143 53.190 52.037 0.016 0.000 0.628 360 A CB -0.966 18.037 19.000 0.006 0.000 0.830 360 A HN 0.642 nan 8.150 nan 0.000 0.446 361 F N 0.966 120.879 119.950 -0.061 0.000 2.094 361 F HA 0.137 4.663 4.527 -0.000 0.000 0.291 361 F C 2.340 178.120 175.800 -0.033 0.000 1.109 361 F CA 1.641 59.602 58.000 -0.064 0.000 1.221 361 F CB -0.819 38.137 39.000 -0.073 0.000 1.014 361 F HN 0.201 nan 8.300 nan 0.000 0.473 362 G N 1.260 110.075 108.800 0.025 0.000 2.505 362 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 362 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 362 G C 1.776 176.589 174.900 -0.145 0.000 1.145 362 G CA 1.279 46.327 45.100 -0.086 0.000 0.761 362 G HN 0.517 nan 8.290 nan 0.000 0.571 363 L N -0.118 121.055 121.223 -0.083 0.000 2.083 363 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 363 L C 2.733 179.550 176.870 -0.087 0.000 1.083 363 L CA 0.925 55.728 54.840 -0.062 0.000 0.752 363 L CB -0.129 41.906 42.059 -0.041 0.000 0.899 363 L HN 0.214 nan 8.230 nan 0.000 0.433 364 L N -1.111 120.024 121.223 -0.147 0.000 2.191 364 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 364 L C 2.506 179.263 176.870 -0.190 0.000 1.103 364 L CA 0.859 55.609 54.840 -0.151 0.000 0.769 364 L CB -0.528 41.433 42.059 -0.163 0.000 0.908 364 L HN 0.474 nan 8.230 nan 0.000 0.438 365 C N -0.440 118.676 119.300 -0.307 0.000 2.457 365 C HA -0.105 4.354 4.460 -0.000 0.000 0.278 365 C C 2.691 177.618 174.990 -0.105 0.000 1.309 365 C CA 0.320 59.185 59.018 -0.255 0.000 1.735 365 C CB -0.653 26.881 27.740 -0.345 0.000 1.992 365 C HN 0.440 nan 8.230 nan 0.000 0.493 366 K N 0.576 120.947 120.400 -0.047 0.000 2.057 366 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 366 K C 2.162 178.814 176.600 0.086 0.000 1.049 366 K CA 1.268 57.596 56.287 0.068 0.000 0.931 366 K CB -0.346 32.244 32.500 0.150 0.000 0.714 366 K HN 0.518 nan 8.250 nan 0.000 0.440 367 M N 0.869 120.500 119.600 0.051 0.000 2.073 367 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 367 M C 2.242 178.551 176.300 0.015 0.000 1.070 367 M CA 2.044 57.371 55.300 0.044 0.000 1.103 367 M CB -0.253 32.357 32.600 0.017 0.000 1.321 367 M HN 0.215 nan 8.290 nan 0.000 0.405 368 A N 0.012 122.824 122.820 -0.014 0.000 2.024 368 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 368 A C 1.588 179.143 177.584 -0.049 0.000 1.164 368 A CA 2.116 54.144 52.037 -0.015 0.000 0.643 368 A CB -0.837 18.155 19.000 -0.013 0.000 0.806 368 A HN 0.579 nan 8.150 nan 0.000 0.451 369 D N -0.476 119.876 120.400 -0.079 0.000 2.077 369 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 369 D C 2.232 178.398 176.300 -0.224 0.000 0.986 369 D CA 1.271 55.142 54.000 -0.215 0.000 0.829 369 D CB -0.378 40.338 40.800 -0.140 0.000 0.983 369 D HN 0.325 nan 8.370 nan 0.000 0.453 370 Q N 0.372 120.177 119.800 0.009 0.000 2.062 370 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 370 Q C 2.305 178.352 176.000 0.078 0.000 0.996 370 Q CA 1.580 57.458 55.803 0.125 0.000 0.859 370 Q CB -1.248 27.493 28.738 0.005 0.000 0.920 370 Q HN 0.319 nan 8.270 nan 0.000 0.415 371 T N 2.234 116.803 114.554 0.026 0.000 2.653 371 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 371 T C 1.912 176.619 174.700 0.011 0.000 1.035 371 T CA 1.291 63.407 62.100 0.027 0.000 1.154 371 T CB -0.393 68.490 68.868 0.026 0.000 0.862 371 T HN 0.211 nan 8.240 nan 0.000 0.441 372 L N -0.668 120.524 121.223 -0.052 0.000 2.093 372 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 372 L C 2.254 179.088 176.870 -0.060 0.000 1.085 372 L CA 1.321 56.114 54.840 -0.080 0.000 0.755 372 L CB -0.333 41.631 42.059 -0.159 0.000 0.904 372 L HN 0.287 nan 8.230 nan 0.000 0.435 373 F N -0.681 119.258 119.950 -0.019 0.000 2.026 373 F HA -0.351 4.176 4.527 -0.000 0.000 0.296 373 F C 3.038 178.834 175.800 -0.006 0.000 1.133 373 F CA 1.680 59.662 58.000 -0.029 0.000 1.188 373 F CB -0.716 38.241 39.000 -0.071 0.000 0.968 373 F HN 0.099 nan 8.300 nan 0.000 0.476 374 S N 0.692 116.516 115.700 0.208 0.000 2.380 374 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 374 S C 1.969 176.651 174.600 0.136 0.000 1.043 374 S CA 1.750 60.031 58.200 0.135 0.000 1.038 374 S CB -0.701 62.556 63.200 0.095 0.000 0.872 374 S HN 0.322 nan 8.310 nan 0.000 0.456 375 I N 0.986 121.611 120.570 0.091 0.000 2.335 375 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 375 I C 2.149 178.366 176.117 0.166 0.000 1.129 375 I CA 0.988 62.334 61.300 0.077 0.000 1.402 375 I CB -0.333 37.659 38.000 -0.014 0.000 1.069 375 I HN 0.257 nan 8.210 nan 0.000 0.424 376 V N 0.538 120.521 119.914 0.115 0.000 2.407 376 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 376 V C 2.235 178.353 176.094 0.039 0.000 1.041 376 V CA 1.513 63.851 62.300 0.063 0.000 1.040 376 V CB -0.672 31.209 31.823 0.095 0.000 0.671 376 V HN 0.406 nan 8.190 nan 0.000 0.455 377 E N -0.432 119.825 120.200 0.095 0.000 2.033 377 E HA -0.335 4.015 4.350 -0.000 0.000 0.199 377 E C 1.921 178.556 176.600 0.058 0.000 1.011 377 E CA 2.081 58.524 56.400 0.072 0.000 0.815 377 E CB -0.403 29.350 29.700 0.089 0.000 0.755 377 E HN 0.747 nan 8.360 nan 0.000 0.451 378 W N 1.718 122.976 121.300 -0.070 0.000 2.305 378 W HA -0.328 4.332 4.660 -0.000 0.000 0.308 378 W C 2.304 178.711 176.519 -0.188 0.000 1.226 378 W CA 2.432 59.723 57.345 -0.090 0.000 1.253 378 W CB -0.290 29.117 29.460 -0.087 0.000 1.146 378 W HN 0.072 nan 8.180 nan 0.000 0.507 379 A N 0.706 123.340 122.820 -0.310 0.000 1.841 379 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 379 A C 2.093 179.098 177.584 -0.965 0.000 1.195 379 A CA 1.837 53.258 52.037 -1.026 0.000 0.611 379 A CB -0.965 17.419 19.000 -1.027 0.000 0.835 379 A HN 0.363 nan 8.150 nan 0.000 0.443 380 R N -0.394 119.844 120.500 -0.436 0.000 2.091 380 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 380 R C 1.230 177.561 176.300 0.052 0.000 1.136 380 R CA 1.282 57.434 56.100 0.087 0.000 0.959 380 R CB -0.363 30.015 30.300 0.130 0.000 0.856 380 R HN 0.411 nan 8.270 nan 0.000 0.437 381 S N 0.830 116.488 115.700 -0.070 0.000 3.811 381 S HA 0.093 4.563 4.470 -0.000 0.000 0.205 381 S C -0.656 173.849 174.600 -0.157 0.000 1.445 381 S CA -0.324 57.837 58.200 -0.065 0.000 1.097 381 S CB -0.156 63.023 63.200 -0.035 0.000 1.350 381 S HN 0.204 nan 8.310 nan 0.000 0.471 382 S N 2.036 117.673 115.700 -0.105 0.000 2.540 382 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 382 S C 0.743 175.389 174.600 0.076 0.000 1.123 382 S CA -0.873 57.281 58.200 -0.076 0.000 0.907 382 S CB 1.172 64.233 63.200 -0.231 0.000 1.081 382 S HN 0.529 nan 8.310 nan 0.000 0.476 383 I N 2.994 123.579 120.570 0.025 0.000 2.099 383 I HA -0.107 4.063 4.170 -0.000 0.000 0.239 383 I C 1.157 177.173 176.117 -0.168 0.000 1.066 383 I CA 2.014 63.220 61.300 -0.157 0.000 1.324 383 I CB -0.155 37.619 38.000 -0.377 0.000 1.037 383 I HN 0.787 nan 8.210 nan 0.000 0.401 384 F N -0.396 119.616 119.950 0.104 0.000 2.456 384 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 384 F C 1.948 177.908 175.800 0.267 0.000 1.104 384 F CA 0.853 58.906 58.000 0.089 0.000 1.435 384 F CB -0.479 38.465 39.000 -0.094 0.000 1.078 384 F HN 0.103 nan 8.300 nan 0.000 0.546 385 F N 0.713 120.897 119.950 0.390 0.000 2.293 385 F HA 0.002 4.528 4.527 -0.000 0.000 0.297 385 F C 2.384 178.266 175.800 0.135 0.000 1.089 385 F CA 1.055 59.249 58.000 0.323 0.000 1.377 385 F CB -0.238 38.868 39.000 0.176 0.000 1.051 385 F HN -0.280 nan 8.300 nan 0.000 0.511 386 R N 0.831 121.462 120.500 0.219 0.000 2.094 386 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 386 R C 0.922 177.223 176.300 0.002 0.000 1.137 386 R CA 1.593 57.751 56.100 0.097 0.000 0.943 386 R CB -0.800 29.532 30.300 0.052 0.000 0.850 386 R HN 0.463 nan 8.270 nan 0.000 0.433 387 E N 1.629 121.830 120.200 0.001 0.000 2.410 387 E HA 0.100 4.450 4.350 -0.000 0.000 0.255 387 E C -0.286 176.287 176.600 -0.044 0.000 1.194 387 E CA -0.575 55.816 56.400 -0.015 0.000 0.955 387 E CB 0.541 30.242 29.700 0.002 0.000 0.988 387 E HN 0.028 nan 8.360 nan 0.000 0.461 388 L N -0.213 120.984 121.223 -0.044 0.000 2.492 388 L HA -0.163 4.177 4.340 -0.000 0.000 0.539 388 L C -1.094 175.699 176.870 -0.128 0.000 1.002 388 L CA 0.712 55.507 54.840 -0.075 0.000 1.255 388 L CB -0.388 41.622 42.059 -0.081 0.000 1.655 388 L HN 0.753 nan 8.230 nan 0.000 0.843 389 K N 4.131 124.479 120.400 -0.087 0.000 2.098 389 K HA 0.408 4.728 4.320 -0.000 0.000 0.244 389 K C 1.035 177.583 176.600 -0.087 0.000 1.014 389 K CA -0.153 56.089 56.287 -0.076 0.000 0.917 389 K CB 1.236 33.712 32.500 -0.040 0.000 1.072 389 K HN 0.540 nan 8.250 nan 0.000 0.477 390 V N 1.334 121.216 119.914 -0.053 0.000 2.278 390 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 390 V C 1.630 177.706 176.094 -0.030 0.000 1.062 390 V CA 2.288 64.569 62.300 -0.032 0.000 1.038 390 V CB -0.346 31.476 31.823 -0.000 0.000 0.646 390 V HN 0.699 nan 8.190 nan 0.000 0.447 391 D N -0.305 120.080 120.400 -0.025 0.000 2.149 391 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 391 D C 1.879 178.166 176.300 -0.022 0.000 1.001 391 D CA 2.017 56.008 54.000 -0.016 0.000 0.849 391 D CB -0.247 40.546 40.800 -0.013 0.000 0.939 391 D HN 0.609 nan 8.370 nan 0.000 0.449 392 D N -0.105 120.269 120.400 -0.043 0.000 2.162 392 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 392 D C 2.198 178.446 176.300 -0.085 0.000 0.967 392 D CA 0.403 54.370 54.000 -0.054 0.000 0.840 392 D CB -0.221 40.542 40.800 -0.061 0.000 0.972 392 D HN 0.331 nan 8.370 nan 0.000 0.482 393 Q N -0.178 119.537 119.800 -0.141 0.000 2.096 393 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 393 Q C 1.928 177.961 176.000 0.055 0.000 0.993 393 Q CA 1.120 56.828 55.803 -0.158 0.000 0.862 393 Q CB -0.123 28.518 28.738 -0.162 0.000 0.915 393 Q HN 0.285 nan 8.270 nan 0.000 0.416 394 M N 0.361 119.985 119.600 0.039 0.000 2.394 394 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 394 M C 1.649 177.975 176.300 0.043 0.000 1.073 394 M CA 1.316 56.649 55.300 0.054 0.000 1.111 394 M CB -0.466 32.152 32.600 0.031 0.000 1.401 394 M HN 0.141 nan 8.290 nan 0.000 0.448 395 K N 0.201 120.616 120.400 0.024 0.000 2.103 395 K HA 0.021 4.340 4.320 -0.000 0.000 0.204 395 K C 2.084 178.707 176.600 0.038 0.000 1.052 395 K CA 0.795 57.098 56.287 0.026 0.000 0.945 395 K CB -0.040 32.467 32.500 0.012 0.000 0.722 395 K HN 0.292 nan 8.250 nan 0.000 0.443 396 L N 0.987 122.226 121.223 0.026 0.000 2.056 396 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 396 L C 2.324 179.234 176.870 0.066 0.000 1.078 396 L CA 1.075 55.925 54.840 0.017 0.000 0.749 396 L CB -0.395 41.636 42.059 -0.046 0.000 0.901 396 L HN 0.179 nan 8.230 nan 0.000 0.433 397 L N -0.762 120.524 121.223 0.106 0.000 2.083 397 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 397 L C 2.458 179.440 176.870 0.188 0.000 1.083 397 L CA 1.247 56.167 54.840 0.133 0.000 0.752 397 L CB -0.492 41.640 42.059 0.121 0.000 0.899 397 L HN 0.359 nan 8.230 nan 0.000 0.433 398 Q N -0.640 119.243 119.800 0.139 0.000 2.436 398 Q HA -0.145 4.194 4.340 -0.000 0.000 0.209 398 Q C 1.685 177.869 176.000 0.306 0.000 0.965 398 Q CA 0.828 56.730 55.803 0.164 0.000 0.910 398 Q CB -0.070 28.710 28.738 0.069 0.000 0.980 398 Q HN 0.570 nan 8.270 nan 0.000 0.491 399 N N -0.674 118.158 118.700 0.219 0.000 2.439 399 N HA -0.057 4.683 4.740 -0.000 0.000 0.176 399 N C 1.567 177.111 175.510 0.058 0.000 1.029 399 N CA 0.900 54.035 53.050 0.142 0.000 0.886 399 N CB 0.416 38.944 38.487 0.068 0.000 1.057 399 N HN 0.343 nan 8.380 nan 0.000 0.437 400 C N 0.250 119.583 119.300 0.054 0.000 3.183 400 C HA 0.355 4.815 4.460 -0.000 0.000 0.285 400 C C 2.474 177.394 174.990 -0.116 0.000 1.313 400 C CA -1.061 57.915 59.018 -0.071 0.000 1.711 400 C CB -1.714 26.006 27.740 -0.032 0.000 2.135 400 C HN 0.650 nan 8.230 nan 0.000 0.651 401 W N 3.767 125.045 121.300 -0.036 0.000 2.296 401 W HA -0.231 4.429 4.660 -0.000 0.000 0.296 401 W C 1.834 178.324 176.519 -0.048 0.000 1.220 401 W CA 1.976 59.291 57.345 -0.049 0.000 1.223 401 W CB -1.681 27.747 29.460 -0.054 0.000 1.139 401 W HN 0.595 nan 8.180 nan 0.000 0.534 402 S N 1.017 116.058 115.700 -1.099 0.000 2.336 402 S HA -0.187 4.283 4.470 -0.000 0.000 0.216 402 S C 1.614 175.958 174.600 -0.427 0.000 1.032 402 S CA 1.229 58.833 58.200 -0.994 0.000 0.973 402 S CB -1.043 61.380 63.200 -1.295 0.000 0.888 402 S HN 0.392 nan 8.310 nan 0.000 0.455 403 E N 1.875 121.859 120.200 -0.360 0.000 2.114 403 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 403 E C 2.170 178.692 176.600 -0.130 0.000 1.008 403 E CA 1.524 57.805 56.400 -0.198 0.000 0.810 403 E CB -0.636 28.968 29.700 -0.160 0.000 0.739 403 E HN 0.514 nan 8.360 nan 0.000 0.456 404 L N 0.230 121.377 121.223 -0.126 0.000 2.044 404 L HA -0.160 4.179 4.340 -0.000 0.000 0.205 404 L C 2.573 179.404 176.870 -0.064 0.000 1.075 404 L CA 0.378 55.158 54.840 -0.101 0.000 0.747 404 L CB -0.360 41.634 42.059 -0.108 0.000 0.903 404 L HN 0.128 nan 8.230 nan 0.000 0.435 405 L N 0.028 121.217 121.223 -0.056 0.000 2.079 405 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 405 L C 2.246 179.126 176.870 0.016 0.000 1.081 405 L CA 1.736 56.571 54.840 -0.010 0.000 0.752 405 L CB -0.294 41.774 42.059 0.014 0.000 0.896 405 L HN 0.098 nan 8.230 nan 0.000 0.433 406 I N -1.934 118.626 120.570 -0.016 0.000 2.162 406 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 406 I C 2.277 178.459 176.117 0.108 0.000 1.076 406 I CA 0.834 62.149 61.300 0.026 0.000 1.353 406 I CB -0.399 37.580 38.000 -0.034 0.000 1.063 406 I HN 0.248 nan 8.210 nan 0.000 0.408 407 L N 1.253 122.514 121.223 0.063 0.000 2.010 407 L HA -0.344 3.996 4.340 -0.000 0.000 0.219 407 L C 2.165 179.161 176.870 0.211 0.000 1.077 407 L CA 2.272 57.182 54.840 0.115 0.000 0.773 407 L CB -1.058 41.047 42.059 0.076 0.000 0.892 407 L HN 0.331 nan 8.230 nan 0.000 0.436 408 D N -1.443 119.067 120.400 0.183 0.000 2.133 408 D HA -0.331 4.309 4.640 -0.000 0.000 0.192 408 D C 2.189 178.603 176.300 0.190 0.000 1.001 408 D CA 1.955 56.080 54.000 0.208 0.000 0.844 408 D CB -0.210 40.655 40.800 0.107 0.000 0.944 408 D HN 0.751 nan 8.370 nan 0.000 0.447 409 H N 0.006 119.126 119.070 0.084 0.000 2.319 409 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 409 H C 2.401 177.771 175.328 0.070 0.000 1.092 409 H CA 2.107 58.200 56.048 0.075 0.000 1.302 409 H CB -0.566 29.229 29.762 0.056 0.000 1.373 409 H HN 0.186 nan 8.280 nan 0.000 0.497 410 I N -0.362 120.201 120.570 -0.011 0.000 2.091 410 I HA -0.380 3.790 4.170 -0.000 0.000 0.239 410 I C 2.236 178.294 176.117 -0.098 0.000 1.061 410 I CA 2.022 63.267 61.300 -0.090 0.000 1.317 410 I CB -0.594 37.420 38.000 0.025 0.000 1.031 410 I HN 0.358 nan 8.210 nan 0.000 0.401 411 Y N 1.541 121.764 120.300 -0.129 0.000 2.151 411 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 411 Y C 2.735 178.510 175.900 -0.207 0.000 1.166 411 Y CA 1.830 59.805 58.100 -0.208 0.000 1.163 411 Y CB -0.304 37.797 38.460 -0.598 0.000 0.974 411 Y HN -0.006 nan 8.280 nan 0.000 0.511 412 R N -0.154 120.253 120.500 -0.155 0.000 2.200 412 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 412 R C 1.541 177.725 176.300 -0.194 0.000 1.127 412 R CA 1.480 57.488 56.100 -0.153 0.000 0.989 412 R CB 0.014 30.318 30.300 0.006 0.000 0.869 412 R HN 0.432 nan 8.270 nan 0.000 0.459 413 Q N -0.874 118.772 119.800 -0.257 0.000 2.408 413 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 413 Q C 1.826 177.701 176.000 -0.209 0.000 0.919 413 Q CA 0.403 56.081 55.803 -0.207 0.000 0.932 413 Q CB 0.651 29.232 28.738 -0.261 0.000 1.058 413 Q HN 0.193 nan 8.270 nan 0.000 0.517 414 V N 0.674 120.414 119.914 -0.289 0.000 2.426 414 V HA -0.065 4.055 4.120 -0.000 0.000 0.242 414 V C 2.165 178.048 176.094 -0.351 0.000 1.036 414 V CA 1.533 63.674 62.300 -0.265 0.000 1.044 414 V CB -0.638 31.068 31.823 -0.195 0.000 0.688 414 V HN 0.269 nan 8.190 nan 0.000 0.462 415 A N 0.120 122.599 122.820 -0.569 0.000 1.828 415 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 415 A C 1.762 179.017 177.584 -0.550 0.000 1.203 415 A CA 2.187 53.885 52.037 -0.565 0.000 0.614 415 A CB -0.717 17.945 19.000 -0.563 0.000 0.844 415 A HN 0.716 nan 8.150 nan 0.000 0.445 416 H N -1.017 117.790 119.070 -0.439 0.000 2.505 416 H HA 0.454 5.010 4.556 -0.000 0.000 0.286 416 H C 0.693 175.836 175.328 -0.308 0.000 1.072 416 H CA -0.028 55.715 56.048 -0.509 0.000 1.141 416 H CB -0.027 29.085 29.762 -1.084 0.000 1.550 416 H HN 0.483 nan 8.280 nan 0.000 0.547 417 G N -0.082 108.644 108.800 -0.124 0.000 2.389 417 G HA2 0.481 4.441 3.960 -0.000 0.000 0.328 417 G HA3 0.481 4.441 3.960 -0.000 0.000 0.328 417 G C 0.110 174.966 174.900 -0.074 0.000 1.133 417 G CA -0.490 44.579 45.100 -0.052 0.000 0.891 417 G HN 0.258 nan 8.290 nan 0.000 0.485 418 K N -0.098 120.278 120.400 -0.041 0.000 2.924 418 K HA 0.119 4.439 4.320 -0.000 0.000 0.232 418 K C 1.636 178.204 176.600 -0.053 0.000 1.932 418 K CA 0.501 56.756 56.287 -0.053 0.000 1.209 418 K CB 0.572 33.045 32.500 -0.046 0.000 2.242 418 K HN 0.604 nan 8.250 nan 0.000 0.463 419 E N -0.379 119.801 120.200 -0.034 0.000 2.476 419 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 419 E C 0.880 177.449 176.600 -0.050 0.000 0.966 419 E CA 0.278 56.654 56.400 -0.039 0.000 1.114 419 E CB 0.696 30.385 29.700 -0.019 0.000 1.151 419 E HN 0.203 nan 8.360 nan 0.000 0.487 420 G N 1.444 110.245 108.800 0.002 0.000 5.482 420 G HA2 0.203 4.163 3.960 -0.000 0.000 0.208 420 G HA3 0.203 4.163 3.960 -0.000 0.000 0.208 420 G C -0.534 174.455 174.900 0.150 0.000 0.756 420 G CA 0.084 45.214 45.100 0.050 0.000 0.682 420 G HN 0.261 nan 8.290 nan 0.000 0.405 421 T N -0.758 113.868 114.554 0.120 0.000 2.840 421 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 421 T C -0.476 174.344 174.700 0.200 0.000 0.991 421 T CA -0.759 61.437 62.100 0.160 0.000 0.964 421 T CB 2.183 71.120 68.868 0.115 0.000 0.954 421 T HN -0.054 nan 8.240 nan 0.000 0.438 422 I N 3.363 124.081 120.570 0.246 0.000 2.385 422 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 422 I C -0.724 175.559 176.117 0.276 0.000 0.988 422 I CA -1.047 60.410 61.300 0.262 0.000 1.265 422 I CB 1.429 39.600 38.000 0.284 0.000 1.388 422 I HN 0.746 nan 8.210 nan 0.000 0.480 423 F N 6.594 126.611 119.950 0.112 0.000 2.375 423 F HA 0.439 4.966 4.527 -0.000 0.000 0.361 423 F C 0.029 175.876 175.800 0.078 0.000 1.117 423 F CA -0.488 57.569 58.000 0.095 0.000 1.037 423 F CB 0.854 39.891 39.000 0.063 0.000 1.192 423 F HN 0.219 nan 8.300 nan 0.000 0.452 424 L N 5.257 126.418 121.223 -0.103 0.000 2.472 424 L HA 0.158 4.497 4.340 -0.000 0.000 0.260 424 L C 1.340 178.224 176.870 0.023 0.000 1.209 424 L CA -0.379 54.457 54.840 -0.008 0.000 0.817 424 L CB 0.635 42.642 42.059 -0.088 0.000 1.106 424 L HN 0.442 nan 8.230 nan 0.000 0.479 425 V N 0.491 120.448 119.914 0.072 0.000 3.305 425 V HA -0.153 3.967 4.120 -0.000 0.000 0.269 425 V C 2.085 178.199 176.094 0.032 0.000 1.157 425 V CA 1.916 64.264 62.300 0.080 0.000 1.157 425 V CB -0.388 31.485 31.823 0.083 0.000 0.772 425 V HN 1.063 nan 8.190 nan 0.000 0.498 426 T N -3.442 111.096 114.554 -0.028 0.000 3.129 426 T HA 0.276 4.626 4.350 -0.000 0.000 0.251 426 T C 1.570 176.210 174.700 -0.100 0.000 1.117 426 T CA 0.811 62.884 62.100 -0.046 0.000 1.034 426 T CB 0.451 69.283 68.868 -0.061 0.000 0.968 426 T HN 1.020 nan 8.240 nan 0.000 0.526 427 G N 0.929 109.625 108.800 -0.173 0.000 2.199 427 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 427 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 427 G C -0.104 174.395 174.900 -0.669 0.000 0.982 427 G CA 0.119 45.068 45.100 -0.252 0.000 0.632 427 G HN 0.641 nan 8.290 nan 0.000 0.529 428 E N 0.329 120.170 120.200 -0.599 0.000 2.369 428 E HA 0.551 4.900 4.350 -0.000 0.000 0.255 428 E C 0.324 176.428 176.600 -0.828 0.000 1.172 428 E CA -0.025 55.960 56.400 -0.691 0.000 0.932 428 E CB 0.393 29.838 29.700 -0.425 0.000 1.040 428 E HN 0.778 nan 8.360 nan 0.000 0.454 429 H N -2.391 116.468 119.070 -0.352 0.000 2.928 429 H HA 0.661 5.217 4.556 -0.000 0.000 0.371 429 H C -0.872 174.423 175.328 -0.055 0.000 1.186 429 H CA -1.152 54.773 56.048 -0.205 0.000 1.134 429 H CB 0.888 30.612 29.762 -0.064 0.000 1.824 429 H HN 0.275 nan 8.280 nan 0.000 0.554 430 V N -1.943 118.081 119.914 0.183 0.000 3.181 430 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 430 V C -1.013 175.183 176.094 0.170 0.000 1.214 430 V CA -1.182 61.208 62.300 0.150 0.000 1.053 430 V CB 2.320 34.198 31.823 0.092 0.000 1.069 430 V HN 0.823 nan 8.190 nan 0.000 0.441 431 D N 0.889 121.376 120.400 0.145 0.000 2.316 431 D HA 0.226 4.866 4.640 -0.000 0.000 0.245 431 D C 0.378 176.786 176.300 0.180 0.000 1.171 431 D CA 0.013 54.107 54.000 0.157 0.000 0.856 431 D CB 1.289 42.164 40.800 0.126 0.000 1.090 431 D HN 0.778 nan 8.370 nan 0.000 0.476 432 Y N 2.489 122.841 120.300 0.087 0.000 2.241 432 Y HA -0.328 4.221 4.550 -0.000 0.000 0.286 432 Y C 1.978 177.926 175.900 0.081 0.000 1.166 432 Y CA 1.770 59.920 58.100 0.084 0.000 1.203 432 Y CB 0.228 38.725 38.460 0.063 0.000 0.977 432 Y HN 0.271 nan 8.280 nan 0.000 0.529 433 S N -1.126 114.695 115.700 0.201 0.000 2.357 433 S HA -0.154 4.316 4.470 -0.000 0.000 0.221 433 S C 1.870 176.512 174.600 0.070 0.000 1.031 433 S CA 1.598 59.869 58.200 0.119 0.000 0.982 433 S CB -0.540 62.735 63.200 0.126 0.000 0.853 433 S HN 0.530 nan 8.310 nan 0.000 0.458 434 T N 2.721 117.340 114.554 0.107 0.000 2.881 434 T HA 0.033 4.383 4.350 -0.000 0.000 0.270 434 T C 1.613 176.433 174.700 0.199 0.000 1.068 434 T CA 0.720 62.920 62.100 0.167 0.000 1.131 434 T CB -0.195 68.765 68.868 0.155 0.000 0.871 434 T HN 0.183 nan 8.240 nan 0.000 0.479 435 I N 1.156 121.779 120.570 0.089 0.000 2.141 435 I HA -0.029 4.141 4.170 -0.000 0.000 0.236 435 I C 2.380 178.519 176.117 0.037 0.000 1.071 435 I CA 0.686 62.024 61.300 0.065 0.000 1.345 435 I CB -1.185 36.816 38.000 0.003 0.000 1.066 435 I HN 0.187 nan 8.210 nan 0.000 0.406 436 I N 1.490 121.996 120.570 -0.107 0.000 2.315 436 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 436 I C 2.564 178.667 176.117 -0.024 0.000 1.125 436 I CA 2.084 63.316 61.300 -0.114 0.000 1.392 436 I CB -0.366 37.496 38.000 -0.229 0.000 1.065 436 I HN 0.318 nan 8.210 nan 0.000 0.424 437 S N -1.275 114.410 115.700 -0.025 0.000 2.414 437 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 437 S C 1.695 176.217 174.600 -0.130 0.000 1.022 437 S CA 0.615 58.763 58.200 -0.086 0.000 0.958 437 S CB -0.662 62.453 63.200 -0.141 0.000 0.797 437 S HN 0.589 nan 8.310 nan 0.000 0.493 438 H N 2.010 121.085 119.070 0.007 0.000 2.526 438 H HA 0.281 4.837 4.556 -0.000 0.000 0.274 438 H C 0.530 175.860 175.328 0.003 0.000 0.999 438 H CA 0.716 56.767 56.048 0.005 0.000 1.157 438 H CB 0.321 30.084 29.762 0.001 0.000 1.407 438 H HN 0.596 nan 8.280 nan 0.000 0.568 439 T N -1.756 112.861 114.554 0.106 0.000 2.924 439 T HA 0.314 4.663 4.350 -0.000 0.000 0.291 439 T C 0.011 174.776 174.700 0.109 0.000 1.045 439 T CA -1.274 60.885 62.100 0.098 0.000 1.015 439 T CB 2.463 71.443 68.868 0.187 0.000 1.103 439 T HN 0.308 nan 8.240 nan 0.000 0.496 440 E N 1.109 121.389 120.200 0.133 0.000 2.374 440 E HA 0.299 4.649 4.350 -0.000 0.000 0.260 440 E C 0.681 177.373 176.600 0.153 0.000 1.101 440 E CA -0.959 55.525 56.400 0.139 0.000 0.907 440 E CB 0.846 30.659 29.700 0.189 0.000 1.014 440 E HN 0.261 nan 8.360 nan 0.000 0.427 441 V N 1.870 121.845 119.914 0.102 0.000 2.282 441 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 441 V C 2.382 178.517 176.094 0.068 0.000 1.057 441 V CA 2.663 65.001 62.300 0.065 0.000 1.032 441 V CB -1.029 30.816 31.823 0.036 0.000 0.645 441 V HN 0.893 nan 8.190 nan 0.000 0.447 442 A N -1.103 121.786 122.820 0.116 0.000 2.032 442 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 442 A C 2.065 179.653 177.584 0.006 0.000 1.165 442 A CA 2.282 54.386 52.037 0.112 0.000 0.645 442 A CB -0.651 18.499 19.000 0.251 0.000 0.807 442 A HN 0.608 nan 8.150 nan 0.000 0.453 443 F N 0.505 120.356 119.950 -0.167 0.000 2.619 443 F HA 0.097 4.624 4.527 -0.000 0.000 0.293 443 F C 1.728 177.401 175.800 -0.212 0.000 1.119 443 F CA 0.853 58.622 58.000 -0.385 0.000 1.445 443 F CB -0.274 38.559 39.000 -0.279 0.000 1.119 443 F HN 0.302 nan 8.300 nan 0.000 0.573 444 N N 0.217 118.857 118.700 -0.101 0.000 2.109 444 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 444 N C 1.005 176.408 175.510 -0.177 0.000 1.034 444 N CA 1.103 54.059 53.050 -0.155 0.000 0.846 444 N CB -0.321 38.139 38.487 -0.045 0.000 1.010 444 N HN 0.103 nan 8.380 nan 0.000 0.425 445 N N 0.635 119.264 118.700 -0.119 0.000 2.659 445 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 445 N C 1.021 176.445 175.510 -0.144 0.000 1.140 445 N CA 0.615 53.606 53.050 -0.097 0.000 0.936 445 N CB 0.010 38.458 38.487 -0.064 0.000 0.970 445 N HN 0.263 nan 8.380 nan 0.000 0.449 446 L N -0.972 120.096 121.223 -0.258 0.000 2.541 446 L HA 0.223 4.563 4.340 -0.000 0.000 0.187 446 L C 1.689 178.348 176.870 -0.352 0.000 1.098 446 L CA 0.337 54.983 54.840 -0.323 0.000 0.846 446 L CB -0.829 40.945 42.059 -0.474 0.000 1.151 446 L HN -0.029 nan 8.230 nan 0.000 0.492 447 L N -0.514 120.381 121.223 -0.546 0.000 2.012 447 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 447 L C 2.381 179.209 176.870 -0.069 0.000 1.073 447 L CA 2.205 56.822 54.840 -0.373 0.000 0.748 447 L CB -1.027 40.727 42.059 -0.507 0.000 0.891 447 L HN 0.279 nan 8.230 nan 0.000 0.431 448 S N -0.314 115.367 115.700 -0.032 0.000 2.374 448 S HA -0.204 4.266 4.470 -0.000 0.000 0.227 448 S C 1.857 176.464 174.600 0.012 0.000 1.037 448 S CA 1.603 59.856 58.200 0.090 0.000 1.024 448 S CB -0.674 62.566 63.200 0.068 0.000 0.861 448 S HN 0.455 nan 8.310 nan 0.000 0.456 449 L N 1.561 122.756 121.223 -0.046 0.000 2.127 449 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 449 L C 2.261 179.107 176.870 -0.040 0.000 1.089 449 L CA 1.665 56.474 54.840 -0.051 0.000 0.757 449 L CB -1.041 40.973 42.059 -0.075 0.000 0.899 449 L HN 0.263 nan 8.230 nan 0.000 0.434 450 A N -1.559 121.242 122.820 -0.031 0.000 1.840 450 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 450 A C 2.120 179.713 177.584 0.016 0.000 1.198 450 A CA 1.218 53.260 52.037 0.007 0.000 0.608 450 A CB -0.532 18.503 19.000 0.058 0.000 0.839 450 A HN 0.490 nan 8.150 nan 0.000 0.443 451 Q N -0.387 119.437 119.800 0.039 0.000 2.077 451 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 451 Q C 1.928 177.898 176.000 -0.050 0.000 0.989 451 Q CA 1.884 57.681 55.803 -0.011 0.000 0.853 451 Q CB -0.644 28.069 28.738 -0.041 0.000 0.907 451 Q HN 0.869 nan 8.270 nan 0.000 0.418 452 E N -0.155 120.021 120.200 -0.040 0.000 2.271 452 E HA -0.250 4.099 4.350 -0.000 0.000 0.209 452 E C 1.697 178.262 176.600 -0.057 0.000 1.046 452 E CA 1.270 57.641 56.400 -0.048 0.000 0.840 452 E CB 0.026 29.704 29.700 -0.038 0.000 0.738 452 E HN 0.151 nan 8.360 nan 0.000 0.470 453 L N -0.809 120.380 121.223 -0.056 0.000 2.316 453 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 453 L C 2.164 178.981 176.870 -0.089 0.000 1.070 453 L CA 0.599 55.396 54.840 -0.072 0.000 0.820 453 L CB -0.052 41.967 42.059 -0.067 0.000 0.992 453 L HN -0.006 nan 8.230 nan 0.000 0.466 454 V N -1.005 118.862 119.914 -0.078 0.000 2.332 454 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 454 V C 2.367 178.402 176.094 -0.097 0.000 1.055 454 V CA 1.872 64.114 62.300 -0.096 0.000 1.038 454 V CB -0.357 31.410 31.823 -0.093 0.000 0.651 454 V HN 0.263 nan 8.190 nan 0.000 0.450 455 V N -0.618 119.242 119.914 -0.090 0.000 2.346 455 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 455 V C 2.521 178.572 176.094 -0.073 0.000 1.037 455 V CA 1.641 63.891 62.300 -0.083 0.000 1.029 455 V CB -0.736 31.034 31.823 -0.090 0.000 0.663 455 V HN 0.402 nan 8.190 nan 0.000 0.454 456 R N 0.360 120.816 120.500 -0.073 0.000 2.153 456 R HA -0.206 4.134 4.340 -0.000 0.000 0.252 456 R C 2.024 178.284 176.300 -0.068 0.000 1.158 456 R CA 2.085 58.146 56.100 -0.066 0.000 0.975 456 R CB -0.681 29.580 30.300 -0.065 0.000 0.871 456 R HN 0.583 nan 8.270 nan 0.000 0.450 457 L N -0.901 120.270 121.223 -0.088 0.000 2.316 457 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 457 L C 2.337 179.176 176.870 -0.053 0.000 1.070 457 L CA 0.539 55.313 54.840 -0.109 0.000 0.820 457 L CB -0.322 41.614 42.059 -0.206 0.000 0.992 457 L HN 0.090 nan 8.230 nan 0.000 0.466 458 R N -0.106 120.369 120.500 -0.042 0.000 2.127 458 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 458 R C 1.874 178.180 176.300 0.009 0.000 1.134 458 R CA 1.825 57.927 56.100 0.002 0.000 0.975 458 R CB -0.252 30.027 30.300 -0.036 0.000 0.865 458 R HN 0.433 nan 8.270 nan 0.000 0.447 459 S N 0.819 116.510 115.700 -0.015 0.000 2.399 459 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 459 S C 1.237 175.837 174.600 0.001 0.000 1.022 459 S CA 0.777 58.970 58.200 -0.011 0.000 0.983 459 S CB -0.028 63.158 63.200 -0.024 0.000 0.803 459 S HN 0.208 nan 8.310 nan 0.000 0.480 460 L N 1.401 122.624 121.223 0.001 0.000 2.672 460 L HA 0.261 4.601 4.340 -0.000 0.000 0.236 460 L C -0.083 176.792 176.870 0.007 0.000 1.186 460 L CA 0.349 55.189 54.840 0.000 0.000 0.977 460 L CB -1.560 40.492 42.059 -0.010 0.000 1.203 460 L HN 0.130 nan 8.230 nan 0.000 0.448 461 Q N -0.956 118.866 119.800 0.038 0.000 2.453 461 Q HA -0.243 4.097 4.340 -0.000 0.000 0.350 461 Q C -0.512 175.522 176.000 0.057 0.000 1.447 461 Q CA 0.854 56.688 55.803 0.052 0.000 0.968 461 Q CB -1.644 27.116 28.738 0.036 0.000 1.175 461 Q HN 0.337 nan 8.270 nan 0.000 0.354 462 F N 0.413 120.356 119.950 -0.011 0.000 2.458 462 F HA 0.745 5.272 4.527 -0.000 0.000 0.330 462 F C 0.131 176.012 175.800 0.135 0.000 1.082 462 F CA -0.564 57.459 58.000 0.039 0.000 0.995 462 F CB 1.604 40.628 39.000 0.039 0.000 1.170 462 F HN 0.201 nan 8.300 nan 0.000 0.478 463 D N 1.492 121.561 120.400 -0.550 0.000 2.713 463 D HA 0.092 4.732 4.640 -0.000 0.000 0.306 463 D C 0.169 176.301 176.300 -0.280 0.000 1.299 463 D CA -0.341 53.537 54.000 -0.205 0.000 0.823 463 D CB 1.468 42.293 40.800 0.042 0.000 1.353 463 D HN 0.624 nan 8.370 nan 0.000 0.447 464 Q N 0.035 119.862 119.800 0.045 0.000 2.344 464 Q HA -0.270 4.070 4.340 -0.000 0.000 0.212 464 Q C 1.282 177.255 176.000 -0.045 0.000 0.991 464 Q CA 1.693 57.501 55.803 0.008 0.000 0.897 464 Q CB 0.176 28.974 28.738 0.100 0.000 0.915 464 Q HN 0.299 nan 8.270 nan 0.000 0.438 465 R N -0.125 120.293 120.500 -0.137 0.000 2.056 465 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 465 R C 2.034 178.116 176.300 -0.364 0.000 1.149 465 R CA 1.771 57.702 56.100 -0.281 0.000 0.937 465 R CB -0.025 30.006 30.300 -0.448 0.000 0.835 465 R HN 0.274 nan 8.270 nan 0.000 0.430 466 E N 0.191 120.139 120.200 -0.421 0.000 2.268 466 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 466 E C 1.396 177.994 176.600 -0.002 0.000 0.995 466 E CA 0.651 56.920 56.400 -0.218 0.000 0.836 466 E CB -0.253 29.412 29.700 -0.058 0.000 0.763 466 E HN 0.232 nan 8.360 nan 0.000 0.491 467 F N 1.315 121.075 119.950 -0.317 0.000 2.026 467 F HA -0.235 4.292 4.527 -0.000 0.000 0.296 467 F C 1.895 177.709 175.800 0.022 0.000 1.133 467 F CA 1.388 59.394 58.000 0.010 0.000 1.188 467 F CB -0.595 38.182 39.000 -0.372 0.000 0.968 467 F HN -0.121 nan 8.300 nan 0.000 0.476 468 V N -0.204 119.528 119.914 -0.305 0.000 2.720 468 V HA -0.315 3.804 4.120 -0.000 0.000 0.256 468 V C 2.658 178.816 176.094 0.107 0.000 1.082 468 V CA 1.505 63.679 62.300 -0.210 0.000 1.101 468 V CB -1.627 30.246 31.823 0.082 0.000 0.693 468 V HN 0.620 nan 8.190 nan 0.000 0.479 469 C N -0.002 119.316 119.300 0.030 0.000 2.432 469 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 469 C C 2.641 177.704 174.990 0.122 0.000 1.249 469 C CA 0.863 59.922 59.018 0.068 0.000 1.725 469 C CB -1.070 26.678 27.740 0.012 0.000 2.028 469 C HN 0.527 nan 8.230 nan 0.000 0.477 470 L N 0.684 121.948 121.223 0.067 0.000 2.017 470 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 470 L C 2.643 179.525 176.870 0.020 0.000 1.073 470 L CA 1.569 56.441 54.840 0.053 0.000 0.745 470 L CB -0.698 41.408 42.059 0.080 0.000 0.894 470 L HN 0.372 nan 8.230 nan 0.000 0.432 471 K N -0.136 120.191 120.400 -0.122 0.000 2.059 471 K HA -0.222 4.097 4.320 -0.000 0.000 0.212 471 K C 2.019 178.662 176.600 0.071 0.000 1.050 471 K CA 1.830 58.005 56.287 -0.187 0.000 0.927 471 K CB -0.417 31.779 32.500 -0.507 0.000 0.714 471 K HN 0.091 nan 8.250 nan 0.000 0.447 472 F N 1.099 121.183 119.950 0.225 0.000 2.186 472 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 472 F C 2.117 178.126 175.800 0.349 0.000 1.090 472 F CA 0.947 59.181 58.000 0.390 0.000 1.307 472 F CB -0.346 38.778 39.000 0.206 0.000 1.019 472 F HN -0.063 nan 8.300 nan 0.000 0.489 473 L N -0.809 120.611 121.223 0.328 0.000 2.083 473 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 473 L C 2.292 179.265 176.870 0.172 0.000 1.083 473 L CA 0.776 55.740 54.840 0.207 0.000 0.752 473 L CB -0.702 41.422 42.059 0.109 0.000 0.899 473 L HN -0.005 nan 8.230 nan 0.000 0.433 474 V N -0.519 119.467 119.914 0.120 0.000 2.323 474 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 474 V C 2.276 178.408 176.094 0.064 0.000 1.041 474 V CA 1.292 63.625 62.300 0.056 0.000 1.025 474 V CB -0.410 31.411 31.823 -0.004 0.000 0.656 474 V HN 0.304 nan 8.190 nan 0.000 0.451 475 L N -0.333 120.940 121.223 0.084 0.000 2.083 475 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 475 L C 1.445 178.239 176.870 -0.127 0.000 1.083 475 L CA 1.980 56.805 54.840 -0.026 0.000 0.752 475 L CB -0.649 41.378 42.059 -0.054 0.000 0.899 475 L HN 0.322 nan 8.230 nan 0.000 0.433 476 F N -0.616 119.410 119.950 0.128 0.000 2.925 476 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 476 F C 1.169 177.014 175.800 0.076 0.000 1.189 476 F CA -0.367 57.705 58.000 0.119 0.000 1.346 476 F CB -0.368 38.714 39.000 0.137 0.000 0.954 476 F HN -0.111 nan 8.300 nan 0.000 0.506 477 S N 0.479 116.273 115.700 0.156 0.000 2.515 477 S HA -0.003 4.467 4.470 -0.000 0.000 0.285 477 S C 1.509 176.165 174.600 0.094 0.000 1.265 477 S CA 0.139 58.403 58.200 0.107 0.000 1.079 477 S CB 0.460 63.695 63.200 0.059 0.000 0.877 477 S HN 0.489 nan 8.310 nan 0.000 0.493 478 S N 3.046 118.800 115.700 0.089 0.000 2.507 478 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 478 S C 0.274 174.905 174.600 0.051 0.000 0.988 478 S CA 0.329 58.573 58.200 0.074 0.000 0.944 478 S CB -0.238 63.001 63.200 0.065 0.000 0.762 478 S HN 0.737 nan 8.310 nan 0.000 0.526 479 D N 1.954 122.381 120.400 0.044 0.000 2.934 479 D HA 0.367 5.007 4.640 -0.000 0.000 0.237 479 D C 0.694 177.011 176.300 0.029 0.000 1.158 479 D CA -0.013 54.006 54.000 0.032 0.000 0.971 479 D CB 0.303 41.118 40.800 0.025 0.000 1.123 479 D HN 0.245 nan 8.370 nan 0.000 0.467 480 V N -0.092 119.842 119.914 0.032 0.000 6.292 480 V HA 0.455 4.575 4.120 -0.000 0.000 0.171 480 V C 1.123 177.233 176.094 0.025 0.000 1.422 480 V CA -0.220 62.097 62.300 0.029 0.000 1.121 480 V CB 0.507 32.349 31.823 0.031 0.000 2.044 480 V HN 0.066 nan 8.190 nan 0.000 0.328 481 K N -0.694 119.721 120.400 0.024 0.000 2.797 481 K HA 0.256 4.576 4.320 -0.000 0.000 0.296 481 K C -0.550 176.061 176.600 0.019 0.000 2.593 481 K CA -0.054 56.245 56.287 0.021 0.000 1.373 481 K CB -0.443 32.069 32.500 0.019 0.000 3.057 481 K HN 0.505 nan 8.250 nan 0.000 0.527 482 N N 1.784 120.494 118.700 0.017 0.000 2.408 482 N HA 0.518 5.258 4.740 -0.000 0.000 0.257 482 N C -0.900 174.617 175.510 0.012 0.000 1.064 482 N CA -0.035 53.023 53.050 0.014 0.000 0.952 482 N CB 0.539 39.033 38.487 0.012 0.000 1.093 482 N HN 0.326 nan 8.380 nan 0.000 0.490 483 L N -0.860 120.371 121.223 0.012 0.000 3.002 483 L HA 0.393 4.733 4.340 -0.000 0.000 0.267 483 L C -0.596 176.281 176.870 0.010 0.000 0.997 483 L CA -0.937 53.909 54.840 0.009 0.000 0.961 483 L CB 1.347 43.413 42.059 0.010 0.000 1.502 483 L HN 0.159 nan 8.230 nan 0.000 0.408 484 E N 0.099 120.303 120.200 0.007 0.000 2.065 484 E HA 0.051 4.400 4.350 -0.000 0.000 0.191 484 E C 0.604 177.212 176.600 0.013 0.000 0.960 484 E CA 0.624 57.029 56.400 0.008 0.000 0.824 484 E CB 0.007 29.709 29.700 0.004 0.000 0.793 484 E HN 0.626 nan 8.360 nan 0.000 0.459 485 N N 1.539 120.247 118.700 0.014 0.000 3.127 485 N HA -0.040 4.700 4.740 -0.000 0.000 0.317 485 N C 0.424 175.956 175.510 0.037 0.000 1.242 485 N CA -0.011 53.053 53.050 0.023 0.000 1.203 485 N CB 0.003 38.504 38.487 0.022 0.000 1.462 485 N HN 0.068 nan 8.380 nan 0.000 0.546 486 L N 0.995 122.238 121.223 0.033 0.000 2.156 486 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 486 L C 1.674 178.571 176.870 0.045 0.000 1.095 486 L CA 1.537 56.402 54.840 0.041 0.000 0.770 486 L CB -0.175 41.903 42.059 0.032 0.000 0.914 486 L HN 0.217 nan 8.230 nan 0.000 0.439 487 Q N -0.745 119.076 119.800 0.036 0.000 2.124 487 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 487 Q C 2.028 178.050 176.000 0.036 0.000 0.977 487 Q CA 1.630 57.451 55.803 0.031 0.000 0.850 487 Q CB -0.711 28.041 28.738 0.023 0.000 0.901 487 Q HN 0.474 nan 8.270 nan 0.000 0.429 488 L N 0.031 121.285 121.223 0.052 0.000 2.027 488 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 488 L C 2.026 178.940 176.870 0.072 0.000 1.074 488 L CA 1.722 56.601 54.840 0.065 0.000 0.745 488 L CB -0.937 41.180 42.059 0.097 0.000 0.898 488 L HN 0.216 nan 8.230 nan 0.000 0.433 489 V N -3.070 116.921 119.914 0.128 0.000 2.358 489 V HA -0.148 3.971 4.120 -0.000 0.000 0.246 489 V C 2.396 178.540 176.094 0.082 0.000 1.047 489 V CA 1.454 63.858 62.300 0.174 0.000 1.035 489 V CB -1.118 30.836 31.823 0.218 0.000 0.658 489 V HN 0.413 nan 8.190 nan 0.000 0.452 490 E N 1.686 121.920 120.200 0.057 0.000 2.086 490 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 490 E C 2.264 178.866 176.600 0.004 0.000 1.012 490 E CA 2.056 58.475 56.400 0.032 0.000 0.812 490 E CB -1.035 28.681 29.700 0.026 0.000 0.743 490 E HN 0.702 nan 8.360 nan 0.000 0.453 491 G N 1.357 110.149 108.800 -0.014 0.000 2.484 491 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 491 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 491 G C 1.836 176.664 174.900 -0.120 0.000 1.219 491 G CA 2.087 47.154 45.100 -0.054 0.000 0.791 491 G HN 0.297 nan 8.290 nan 0.000 0.550 492 V N -0.818 118.975 119.914 -0.201 0.000 2.490 492 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 492 V C 2.588 178.555 176.094 -0.213 0.000 1.061 492 V CA 2.460 64.538 62.300 -0.369 0.000 1.064 492 V CB -0.855 30.560 31.823 -0.680 0.000 0.670 492 V HN 0.379 nan 8.190 nan 0.000 0.461 493 Q N 1.413 121.168 119.800 -0.075 0.000 2.124 493 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 493 Q C 2.041 178.040 176.000 -0.000 0.000 0.977 493 Q CA 2.425 58.232 55.803 0.006 0.000 0.850 493 Q CB -0.321 28.451 28.738 0.056 0.000 0.901 493 Q HN 0.835 nan 8.270 nan 0.000 0.429 494 E N -0.877 119.310 120.200 -0.022 0.000 2.307 494 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 494 E C 1.677 178.257 176.600 -0.034 0.000 0.975 494 E CA 0.381 56.777 56.400 -0.008 0.000 0.878 494 E CB 0.028 29.724 29.700 -0.005 0.000 0.845 494 E HN 0.420 nan 8.360 nan 0.000 0.488 495 Q N 0.722 120.468 119.800 -0.090 0.000 2.311 495 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 495 Q C 1.668 177.588 176.000 -0.133 0.000 0.954 495 Q CA 0.845 56.573 55.803 -0.125 0.000 0.885 495 Q CB 0.474 29.087 28.738 -0.208 0.000 0.963 495 Q HN 0.125 nan 8.270 nan 0.000 0.471 496 V N 0.314 120.151 119.914 -0.129 0.000 3.125 496 V HA -0.064 4.055 4.120 -0.000 0.000 0.249 496 V C 1.654 177.766 176.094 0.030 0.000 1.113 496 V CA 0.869 63.113 62.300 -0.092 0.000 1.106 496 V CB -0.422 31.328 31.823 -0.122 0.000 0.768 496 V HN 0.387 nan 8.190 nan 0.000 0.468 497 N N 0.980 119.722 118.700 0.071 0.000 2.069 497 N HA -0.198 4.541 4.740 -0.000 0.000 0.191 497 N C 1.965 177.586 175.510 0.184 0.000 1.031 497 N CA 1.517 54.689 53.050 0.203 0.000 0.852 497 N CB -0.078 38.523 38.487 0.189 0.000 1.018 497 N HN 0.493 nan 8.380 nan 0.000 0.423 498 A N 1.289 124.143 122.820 0.057 0.000 1.873 498 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 498 A C 2.348 179.945 177.584 0.022 0.000 1.186 498 A CA 1.557 53.594 52.037 0.000 0.000 0.616 498 A CB -0.791 18.198 19.000 -0.018 0.000 0.823 498 A HN 0.346 nan 8.150 nan 0.000 0.442 499 A N -0.625 122.209 122.820 0.023 0.000 1.978 499 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 499 A C 2.137 179.770 177.584 0.082 0.000 1.170 499 A CA 1.828 53.882 52.037 0.028 0.000 0.636 499 A CB -0.536 18.451 19.000 -0.021 0.000 0.810 499 A HN 0.684 nan 8.150 nan 0.000 0.448 500 L N -1.112 120.189 121.223 0.130 0.000 2.068 500 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 500 L C 2.164 179.204 176.870 0.283 0.000 1.076 500 L CA 1.663 56.633 54.840 0.216 0.000 0.753 500 L CB -0.553 41.666 42.059 0.266 0.000 0.910 500 L HN 0.298 nan 8.230 nan 0.000 0.439 501 L N 0.036 121.377 121.223 0.196 0.000 2.043 501 L HA -0.270 4.069 4.340 -0.000 0.000 0.212 501 L C 1.986 178.874 176.870 0.031 0.000 1.075 501 L CA 2.025 56.847 54.840 -0.030 0.000 0.752 501 L CB -1.127 40.698 42.059 -0.389 0.000 0.891 501 L HN 0.356 nan 8.230 nan 0.000 0.432 502 D N -1.520 118.912 120.400 0.054 0.000 2.092 502 D HA -0.282 4.357 4.640 -0.000 0.000 0.193 502 D C 2.064 178.431 176.300 0.113 0.000 0.994 502 D CA 1.955 55.989 54.000 0.058 0.000 0.828 502 D CB -0.565 40.266 40.800 0.052 0.000 0.963 502 D HN 0.547 nan 8.370 nan 0.000 0.450 503 Y N 1.547 121.884 120.300 0.061 0.000 2.315 503 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 503 Y C 2.184 178.176 175.900 0.153 0.000 1.154 503 Y CA 1.672 59.828 58.100 0.094 0.000 1.229 503 Y CB -0.325 38.194 38.460 0.099 0.000 0.980 503 Y HN -0.101 nan 8.280 nan 0.000 0.540 504 T N -0.690 114.028 114.554 0.273 0.000 2.624 504 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 504 T C 1.818 176.584 174.700 0.109 0.000 1.041 504 T CA 2.108 64.338 62.100 0.217 0.000 1.159 504 T CB -0.893 68.105 68.868 0.217 0.000 0.863 504 T HN 0.334 nan 8.240 nan 0.000 0.434 505 V N -0.320 119.626 119.914 0.053 0.000 3.307 505 V HA 0.014 4.134 4.120 -0.000 0.000 0.253 505 V C 2.414 178.492 176.094 -0.026 0.000 1.149 505 V CA 0.635 62.953 62.300 0.029 0.000 1.112 505 V CB -0.600 31.232 31.823 0.015 0.000 0.777 505 V HN 0.666 nan 8.190 nan 0.000 0.464 506 C N 1.062 120.314 119.300 -0.081 0.000 2.396 506 C HA -0.131 4.329 4.460 -0.000 0.000 0.281 506 C C 2.289 177.150 174.990 -0.215 0.000 1.208 506 C CA 1.801 60.737 59.018 -0.137 0.000 1.754 506 C CB -1.229 26.426 27.740 -0.141 0.000 2.044 506 C HN 0.707 nan 8.230 nan 0.000 0.449 507 N N -0.295 118.159 118.700 -0.409 0.000 2.295 507 N HA 0.178 4.918 4.740 -0.000 0.000 0.221 507 N C -1.161 173.941 175.510 -0.679 0.000 1.129 507 N CA 0.148 52.882 53.050 -0.527 0.000 0.836 507 N CB -0.147 37.935 38.487 -0.675 0.000 1.040 507 N HN 0.612 nan 8.380 nan 0.000 0.494 508 Y N -1.559 118.625 120.300 -0.193 0.000 2.544 508 Y HA 0.350 4.900 4.550 -0.000 0.000 0.342 508 Y C -1.674 174.189 175.900 -0.061 0.000 1.062 508 Y CA -1.496 56.543 58.100 -0.102 0.000 1.023 508 Y CB 1.998 40.413 38.460 -0.074 0.000 1.308 508 Y HN -0.072 nan 8.280 nan 0.000 0.457 509 P HA -0.059 nan 4.420 nan 0.000 0.210 509 P C -1.038 176.294 177.300 0.053 0.000 1.192 509 P CA 1.349 64.487 63.100 0.064 0.000 0.913 509 P CB 0.329 32.069 31.700 0.066 0.000 0.774 510 Q N -1.293 118.543 119.800 0.060 0.000 2.961 510 Q HA 0.290 4.629 4.340 -0.000 0.000 0.223 510 Q C -0.132 175.893 176.000 0.042 0.000 0.859 510 Q CA -0.255 55.573 55.803 0.042 0.000 0.771 510 Q CB 0.929 29.684 28.738 0.029 0.000 1.389 510 Q HN 0.022 nan 8.270 nan 0.000 0.460 511 Q N -0.047 119.780 119.800 0.044 0.000 2.532 511 Q HA 0.204 4.544 4.340 -0.000 0.000 0.247 511 Q C 0.265 176.288 176.000 0.039 0.000 0.872 511 Q CA 1.213 57.037 55.803 0.035 0.000 0.963 511 Q CB 0.658 29.411 28.738 0.026 0.000 1.159 511 Q HN 0.656 nan 8.270 nan 0.000 0.598 512 T N 1.375 115.955 114.554 0.044 0.000 12.724 512 T HA -0.264 4.086 4.350 -0.000 0.000 0.418 512 T C 0.908 175.643 174.700 0.058 0.000 1.446 512 T CA 2.348 64.473 62.100 0.042 0.000 2.382 512 T CB -0.980 67.907 68.868 0.031 0.000 2.829 512 T HN 0.388 nan 8.240 nan 0.000 0.744 513 E N 0.671 120.909 120.200 0.063 0.000 2.558 513 E HA 0.252 4.602 4.350 -0.000 0.000 0.205 513 E C 1.611 178.272 176.600 0.103 0.000 1.006 513 E CA -0.085 56.366 56.400 0.086 0.000 0.961 513 E CB 0.405 30.141 29.700 0.060 0.000 1.044 513 E HN 0.479 nan 8.360 nan 0.000 0.465 514 K N 0.835 121.293 120.400 0.097 0.000 2.074 514 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 514 K C 1.785 178.460 176.600 0.125 0.000 1.048 514 K CA 1.317 57.654 56.287 0.083 0.000 0.926 514 K CB -0.122 32.411 32.500 0.055 0.000 0.713 514 K HN 0.163 nan 8.250 nan 0.000 0.444 515 F N 0.936 120.909 119.950 0.038 0.000 2.065 515 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 515 F C 1.988 177.809 175.800 0.035 0.000 1.112 515 F CA 2.226 60.256 58.000 0.049 0.000 1.212 515 F CB -0.872 38.157 39.000 0.049 0.000 0.975 515 F HN 0.116 nan 8.300 nan 0.000 0.476 516 G N -0.414 108.513 108.800 0.211 0.000 2.462 516 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.220 516 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.220 516 G C 1.414 176.283 174.900 -0.052 0.000 1.121 516 G CA 0.808 45.947 45.100 0.066 0.000 0.758 516 G HN 0.389 nan 8.290 nan 0.000 0.559 517 Q N 0.083 119.866 119.800 -0.029 0.000 2.062 517 Q HA 0.125 4.465 4.340 -0.000 0.000 0.196 517 Q C 2.839 178.786 176.000 -0.089 0.000 0.967 517 Q CA 0.529 56.305 55.803 -0.045 0.000 0.832 517 Q CB -0.595 28.132 28.738 -0.019 0.000 0.899 517 Q HN 0.487 nan 8.270 nan 0.000 0.442 518 L N 0.258 121.419 121.223 -0.103 0.000 1.989 518 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 518 L C 2.314 179.075 176.870 -0.180 0.000 1.071 518 L CA 0.774 55.542 54.840 -0.121 0.000 0.749 518 L CB -0.601 41.425 42.059 -0.055 0.000 0.890 518 L HN 0.179 nan 8.230 nan 0.000 0.431 519 L N -0.353 120.685 121.223 -0.308 0.000 2.450 519 L HA -0.176 4.164 4.340 -0.000 0.000 0.224 519 L C 2.043 178.813 176.870 -0.167 0.000 1.149 519 L CA 1.309 55.967 54.840 -0.303 0.000 0.816 519 L CB -0.267 41.477 42.059 -0.526 0.000 0.932 519 L HN 0.189 nan 8.230 nan 0.000 0.449 520 L N -1.680 119.463 121.223 -0.134 0.000 2.249 520 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 520 L C 1.969 178.792 176.870 -0.079 0.000 1.090 520 L CA 0.395 55.184 54.840 -0.085 0.000 0.802 520 L CB -0.104 41.917 42.059 -0.063 0.000 0.947 520 L HN 0.052 nan 8.230 nan 0.000 0.453 521 R N -0.161 120.282 120.500 -0.094 0.000 2.328 521 R HA 0.078 4.417 4.340 -0.000 0.000 0.200 521 R C 1.707 177.955 176.300 -0.086 0.000 0.983 521 R CA 0.466 56.510 56.100 -0.092 0.000 1.062 521 R CB -0.545 29.684 30.300 -0.118 0.000 0.956 521 R HN 0.370 nan 8.270 nan 0.000 0.479 522 L N 0.322 121.498 121.223 -0.079 0.000 2.007 522 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 522 L C -0.673 176.163 176.870 -0.057 0.000 1.073 522 L CA 1.331 56.131 54.840 -0.066 0.000 0.744 522 L CB -1.124 40.900 42.059 -0.059 0.000 0.898 522 L HN 0.102 nan 8.230 nan 0.000 0.435 523 P HA -0.159 nan 4.420 nan 0.000 0.220 523 P C 0.921 178.192 177.300 -0.049 0.000 1.148 523 P CA 1.151 64.224 63.100 -0.044 0.000 0.803 523 P CB -0.059 31.619 31.700 -0.036 0.000 0.782 524 E N -1.046 119.122 120.200 -0.053 0.000 2.515 524 E HA -0.079 4.271 4.350 -0.000 0.000 0.201 524 E C 1.601 178.165 176.600 -0.059 0.000 1.071 524 E CA 0.387 56.755 56.400 -0.054 0.000 0.880 524 E CB -0.336 29.330 29.700 -0.057 0.000 0.828 524 E HN 0.325 nan 8.360 nan 0.000 0.540 525 L N -1.171 120.015 121.223 -0.062 0.000 2.653 525 L HA 0.179 4.519 4.340 -0.000 0.000 0.230 525 L C 1.974 178.799 176.870 -0.076 0.000 1.055 525 L CA 0.127 54.927 54.840 -0.067 0.000 0.880 525 L CB 0.297 42.317 42.059 -0.065 0.000 1.195 525 L HN -0.212 nan 8.230 nan 0.000 0.492 526 R N 0.522 120.979 120.500 -0.071 0.000 2.193 526 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 526 R C 2.052 178.308 176.300 -0.073 0.000 1.110 526 R CA 1.227 57.281 56.100 -0.076 0.000 0.988 526 R CB -0.287 29.978 30.300 -0.059 0.000 0.871 526 R HN 0.577 nan 8.270 nan 0.000 0.458 527 A N 0.923 123.706 122.820 -0.062 0.000 1.911 527 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 527 A C 2.011 179.559 177.584 -0.059 0.000 1.189 527 A CA 0.471 52.475 52.037 -0.054 0.000 0.639 527 A CB -0.132 18.841 19.000 -0.046 0.000 0.839 527 A HN 0.130 nan 8.150 nan 0.000 0.449 528 I N 0.132 120.663 120.570 -0.065 0.000 2.567 528 I HA -0.192 3.978 4.170 -0.000 0.000 0.257 528 I C 2.421 178.488 176.117 -0.083 0.000 1.184 528 I CA 1.025 62.282 61.300 -0.071 0.000 1.451 528 I CB -0.343 37.615 38.000 -0.069 0.000 1.089 528 I HN 0.201 nan 8.210 nan 0.000 0.441 529 S N 1.018 116.656 115.700 -0.102 0.000 2.329 529 S HA -0.119 4.351 4.470 -0.000 0.000 0.215 529 S C 1.952 176.483 174.600 -0.115 0.000 1.031 529 S CA 1.073 59.184 58.200 -0.147 0.000 0.985 529 S CB -0.120 62.960 63.200 -0.200 0.000 0.917 529 S HN 0.356 nan 8.310 nan 0.000 0.441 530 K N 1.194 121.541 120.400 -0.088 0.000 2.059 530 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 530 K C 2.320 178.913 176.600 -0.012 0.000 1.050 530 K CA 1.698 57.955 56.287 -0.049 0.000 0.927 530 K CB -0.305 32.172 32.500 -0.038 0.000 0.714 530 K HN 0.457 nan 8.250 nan 0.000 0.447 531 Q N -0.228 119.563 119.800 -0.014 0.000 2.226 531 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 531 Q C 2.118 178.155 176.000 0.061 0.000 0.975 531 Q CA 1.153 56.965 55.803 0.016 0.000 0.866 531 Q CB -0.084 28.645 28.738 -0.015 0.000 0.915 531 Q HN 0.367 nan 8.270 nan 0.000 0.440 532 A N 1.298 124.136 122.820 0.030 0.000 1.898 532 A HA -0.172 4.147 4.320 -0.000 0.000 0.214 532 A C 1.812 179.504 177.584 0.181 0.000 1.183 532 A CA 1.086 53.172 52.037 0.081 0.000 0.622 532 A CB -0.190 18.804 19.000 -0.010 0.000 0.824 532 A HN 0.278 nan 8.150 nan 0.000 0.444 533 E N 0.176 120.436 120.200 0.100 0.000 2.031 533 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 533 E C 1.469 178.206 176.600 0.228 0.000 0.994 533 E CA 1.208 57.705 56.400 0.162 0.000 0.800 533 E CB -0.226 29.532 29.700 0.097 0.000 0.752 533 E HN 0.469 nan 8.360 nan 0.000 0.447 534 D N -0.060 120.447 120.400 0.178 0.000 2.203 534 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 534 D C 1.621 178.111 176.300 0.317 0.000 0.997 534 D CA 1.008 55.130 54.000 0.203 0.000 0.863 534 D CB -0.289 40.586 40.800 0.125 0.000 0.928 534 D HN 0.233 nan 8.370 nan 0.000 0.458 535 Y N 0.845 121.274 120.300 0.215 0.000 2.184 535 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 535 Y C 2.170 178.286 175.900 0.361 0.000 1.129 535 Y CA 0.863 59.146 58.100 0.304 0.000 1.144 535 Y CB -0.511 38.109 38.460 0.266 0.000 0.995 535 Y HN -0.062 nan 8.280 nan 0.000 0.513 536 L N -0.378 121.052 121.223 0.345 0.000 1.990 536 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 536 L C 2.234 179.227 176.870 0.205 0.000 1.072 536 L CA 2.238 57.227 54.840 0.248 0.000 0.755 536 L CB -1.376 40.862 42.059 0.299 0.000 0.889 536 L HN 0.406 nan 8.230 nan 0.000 0.432 537 Y N -1.100 119.289 120.300 0.149 0.000 2.128 537 Y HA -0.370 4.180 4.550 -0.000 0.000 0.284 537 Y C 2.584 178.576 175.900 0.153 0.000 1.154 537 Y CA 2.290 60.495 58.100 0.174 0.000 1.149 537 Y CB -0.823 37.725 38.460 0.147 0.000 0.976 537 Y HN 0.467 nan 8.280 nan 0.000 0.505 538 Y N 0.872 121.237 120.300 0.108 0.000 2.165 538 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 538 Y C 2.085 177.865 175.900 -0.200 0.000 1.155 538 Y CA 2.100 60.169 58.100 -0.052 0.000 1.164 538 Y CB -0.383 38.055 38.460 -0.036 0.000 0.978 538 Y HN -0.085 nan 8.280 nan 0.000 0.513 539 K N -0.553 119.531 120.400 -0.527 0.000 2.228 539 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 539 K C 2.022 178.428 176.600 -0.324 0.000 1.051 539 K CA 1.445 57.329 56.287 -0.671 0.000 0.960 539 K CB -0.689 31.430 32.500 -0.636 0.000 0.743 539 K HN 0.607 nan 8.250 nan 0.000 0.458 540 H N 0.570 119.490 119.070 -0.250 0.000 2.326 540 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 540 H C 1.542 176.724 175.328 -0.243 0.000 1.081 540 H CA 1.681 57.620 56.048 -0.182 0.000 1.334 540 H CB -0.224 29.434 29.762 -0.173 0.000 1.385 540 H HN -0.161 nan 8.280 nan 0.000 0.504 541 V N 1.021 120.526 119.914 -0.681 0.000 2.913 541 V HA -0.143 3.977 4.120 -0.000 0.000 0.260 541 V C 1.795 177.647 176.094 -0.404 0.000 1.098 541 V CA 1.742 63.645 62.300 -0.663 0.000 1.121 541 V CB -0.747 30.772 31.823 -0.508 0.000 0.714 541 V HN 0.483 nan 8.190 nan 0.000 0.487 542 N N 0.139 118.605 118.700 -0.389 0.000 2.398 542 N HA 0.139 4.879 4.740 -0.000 0.000 0.188 542 N C 1.435 176.802 175.510 -0.239 0.000 1.122 542 N CA 0.890 53.751 53.050 -0.316 0.000 0.866 542 N CB 0.475 38.707 38.487 -0.424 0.000 0.970 542 N HN 0.429 nan 8.380 nan 0.000 0.462 543 G N 0.018 108.685 108.800 -0.222 0.000 2.179 543 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 543 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 543 G C 0.630 175.501 174.900 -0.047 0.000 0.977 543 G CA 0.528 45.561 45.100 -0.112 0.000 0.641 543 G HN 0.405 nan 8.290 nan 0.000 0.533 544 D N -0.216 120.124 120.400 -0.101 0.000 2.312 544 D HA 0.163 4.802 4.640 -0.000 0.000 0.211 544 D C 1.361 177.801 176.300 0.233 0.000 0.964 544 D CA 0.592 54.559 54.000 -0.055 0.000 0.877 544 D CB 0.285 40.856 40.800 -0.381 0.000 0.924 544 D HN 0.374 nan 8.370 nan 0.000 0.515 545 V N 2.139 122.197 119.914 0.241 0.000 2.465 545 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 545 V C -1.799 174.399 176.094 0.173 0.000 1.045 545 V CA -1.618 60.852 62.300 0.284 0.000 0.938 545 V CB 1.505 33.471 31.823 0.238 0.000 0.986 545 V HN -0.055 nan 8.190 nan 0.000 0.467 546 P HA -0.028 nan 4.420 nan 0.000 0.271 546 P C 0.347 177.730 177.300 0.138 0.000 1.233 546 P CA 0.255 63.422 63.100 0.112 0.000 0.795 546 P CB 0.501 32.238 31.700 0.062 0.000 0.936 547 Y N 1.123 121.443 120.300 0.035 0.000 2.060 547 Y HA -0.188 4.362 4.550 -0.000 0.000 0.276 547 Y C 1.483 177.399 175.900 0.026 0.000 1.127 547 Y CA 1.426 59.545 58.100 0.032 0.000 1.104 547 Y CB -0.142 38.333 38.460 0.025 0.000 0.983 547 Y HN 0.211 nan 8.280 nan 0.000 0.483 548 N N 1.745 120.301 118.700 -0.240 0.000 2.346 548 N HA -0.046 4.693 4.740 -0.000 0.000 0.225 548 N C -0.800 174.615 175.510 -0.159 0.000 1.144 548 N CA -0.029 52.799 53.050 -0.370 0.000 0.837 548 N CB -0.962 37.394 38.487 -0.219 0.000 1.069 548 N HN 0.350 nan 8.380 nan 0.000 0.487 549 N N 1.051 119.684 118.700 -0.113 0.000 2.353 549 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 549 N C 1.030 176.453 175.510 -0.145 0.000 1.240 549 N CA 0.033 53.029 53.050 -0.089 0.000 0.862 549 N CB 0.826 39.271 38.487 -0.070 0.000 1.086 549 N HN 0.083 nan 8.380 nan 0.000 0.453 550 L N 4.943 126.059 121.223 -0.177 0.000 2.202 550 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 550 L C 2.041 178.708 176.870 -0.338 0.000 1.083 550 L CA 1.048 55.726 54.840 -0.270 0.000 0.790 550 L CB -0.298 41.500 42.059 -0.435 0.000 0.942 550 L HN 0.658 nan 8.230 nan 0.000 0.452 551 L N -0.125 120.934 121.223 -0.273 0.000 1.994 551 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 551 L C 2.566 179.217 176.870 -0.364 0.000 1.071 551 L CA 1.990 56.651 54.840 -0.297 0.000 0.745 551 L CB -0.922 41.137 42.059 0.000 0.000 0.892 551 L HN 0.351 nan 8.230 nan 0.000 0.431 552 I N -2.812 117.618 120.570 -0.234 0.000 2.361 552 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 552 I C 2.482 178.456 176.117 -0.238 0.000 1.133 552 I CA 1.227 62.361 61.300 -0.278 0.000 1.413 552 I CB -0.521 37.285 38.000 -0.323 0.000 1.073 552 I HN 0.234 nan 8.210 nan 0.000 0.424 553 E N 1.564 121.632 120.200 -0.219 0.000 2.028 553 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 553 E C 2.242 178.681 176.600 -0.269 0.000 0.988 553 E CA 1.396 57.703 56.400 -0.155 0.000 0.799 553 E CB -0.197 29.393 29.700 -0.183 0.000 0.755 553 E HN 0.433 nan 8.360 nan 0.000 0.447 554 M N 0.265 119.545 119.600 -0.534 0.000 2.358 554 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 554 M C 2.184 178.012 176.300 -0.787 0.000 1.064 554 M CA 0.725 55.510 55.300 -0.859 0.000 1.093 554 M CB -0.692 30.951 32.600 -1.594 0.000 1.401 554 M HN 0.102 nan 8.290 nan 0.000 0.440 555 L N -0.693 120.195 121.223 -0.558 0.000 2.162 555 L HA -0.055 4.284 4.340 -0.000 0.000 0.205 555 L C 1.967 178.740 176.870 -0.161 0.000 1.086 555 L CA 1.982 56.702 54.840 -0.200 0.000 0.778 555 L CB -0.848 41.123 42.059 -0.147 0.000 0.928 555 L HN 0.279 nan 8.230 nan 0.000 0.446 556 H N -0.866 118.165 119.070 -0.064 0.000 2.428 556 H HA 0.105 4.661 4.556 -0.000 0.000 0.296 556 H C 2.181 177.493 175.328 -0.028 0.000 1.062 556 H CA 1.087 57.125 56.048 -0.017 0.000 1.350 556 H CB 0.003 29.749 29.762 -0.026 0.000 1.403 556 H HN 0.482 nan 8.280 nan 0.000 0.533 557 A N 1.146 123.989 122.820 0.039 0.000 1.877 557 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 557 A C 2.144 179.744 177.584 0.027 0.000 1.186 557 A CA 1.775 53.817 52.037 0.008 0.000 0.620 557 A CB -0.344 18.626 19.000 -0.050 0.000 0.822 557 A HN 0.355 nan 8.150 nan 0.000 0.443 558 K N -0.957 119.465 120.400 0.036 0.000 2.044 558 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 558 K C 2.327 178.974 176.600 0.079 0.000 1.049 558 K CA 1.222 57.565 56.287 0.094 0.000 0.945 558 K CB -0.168 32.468 32.500 0.227 0.000 0.724 558 K HN 0.245 nan 8.250 nan 0.000 0.440 559 R N 1.007 121.548 120.500 0.067 0.000 2.096 559 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 559 R C 0.379 176.699 176.300 0.033 0.000 1.134 559 R CA 1.983 58.103 56.100 0.034 0.000 0.917 559 R CB -0.806 29.489 30.300 -0.008 0.000 0.832 559 R HN 0.291 nan 8.270 nan 0.000 0.430 560 A N 0.000 122.853 122.820 0.054 0.000 2.254 560 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 560 A CA 0.000 52.068 52.037 0.051 0.000 0.836 560 A CB 0.000 19.040 19.000 0.067 0.000 0.831 560 A HN 0.000 nan 8.150 nan 0.000 0.486