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 1pk5_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 KR 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 0.000 177.570 177.584 -0.023 0.000 1.274 318 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 318 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 319 S N -1.033 114.651 115.700 -0.026 0.000 3.696 319 S HA -0.137 4.339 4.470 0.010 0.000 0.302 319 S C -0.135 174.494 174.600 0.049 0.000 1.182 319 S CA 1.217 59.400 58.200 -0.029 0.000 0.857 319 S CB -1.734 61.410 63.200 -0.095 0.000 0.960 319 S HN 0.975 nan 8.310 nan 0.000 0.559 320 I N 2.687 123.295 120.570 0.063 0.000 2.411 320 I HA 0.365 4.541 4.170 0.010 0.000 0.284 320 I C -1.894 174.227 176.117 0.006 0.000 1.012 320 I CA -2.186 59.198 61.300 0.140 0.000 1.119 320 I CB 1.748 39.806 38.000 0.097 0.000 1.261 320 I HN 0.067 nan 8.210 nan 0.000 0.448 321 P HA 0.006 nan 4.420 nan 0.000 0.269 321 P C 0.535 177.797 177.300 -0.063 0.000 1.217 321 P CA 0.058 63.158 63.100 -0.000 0.000 0.783 321 P CB 0.827 32.560 31.700 0.055 0.000 0.898 322 H N 0.398 119.476 119.070 0.013 0.000 2.353 322 H HA -0.115 4.447 4.556 0.010 0.000 0.300 322 H C 1.788 177.110 175.328 -0.010 0.000 1.090 322 H CA 1.285 57.335 56.048 0.002 0.000 1.327 322 H CB -0.313 29.452 29.762 0.004 0.000 1.383 322 H HN 0.228 nan 8.280 nan 0.000 0.508 323 L N 1.107 122.393 121.223 0.105 0.000 2.079 323 L HA -0.154 4.192 4.340 0.010 0.000 0.210 323 L C 2.288 179.136 176.870 -0.037 0.000 1.081 323 L CA 1.324 56.188 54.840 0.039 0.000 0.752 323 L CB -0.645 41.420 42.059 0.010 0.000 0.896 323 L HN 0.149 nan 8.230 nan 0.000 0.433 324 I N -1.398 119.141 120.570 -0.052 0.000 2.353 324 I HA -0.285 3.891 4.170 0.010 0.000 0.248 324 I C 2.276 178.339 176.117 -0.090 0.000 1.119 324 I CA 0.897 62.134 61.300 -0.105 0.000 1.417 324 I CB -0.239 37.678 38.000 -0.138 0.000 1.078 324 I HN 0.237 nan 8.210 nan 0.000 0.421 325 L N 0.275 121.461 121.223 -0.062 0.000 2.127 325 L HA -0.205 4.141 4.340 0.010 0.000 0.211 325 L C 2.535 179.387 176.870 -0.029 0.000 1.089 325 L CA 1.139 55.952 54.840 -0.046 0.000 0.757 325 L CB -0.573 41.455 42.059 -0.052 0.000 0.899 325 L HN 0.274 nan 8.230 nan 0.000 0.434 326 E N 0.109 120.288 120.200 -0.035 0.000 2.112 326 E HA -0.092 4.264 4.350 0.010 0.000 0.190 326 E C 2.371 178.914 176.600 -0.095 0.000 0.979 326 E CA 0.857 57.221 56.400 -0.060 0.000 0.814 326 E CB -0.104 29.552 29.700 -0.075 0.000 0.762 326 E HN 0.499 nan 8.360 nan 0.000 0.460 327 L N 0.414 121.550 121.223 -0.145 0.000 2.027 327 L HA -0.136 4.209 4.340 0.010 0.000 0.206 327 L C 2.625 179.528 176.870 0.055 0.000 1.074 327 L CA 0.835 55.580 54.840 -0.157 0.000 0.745 327 L CB -0.582 41.269 42.059 -0.348 0.000 0.898 327 L HN 0.089 nan 8.230 nan 0.000 0.433 328 L N -0.064 121.165 121.223 0.011 0.000 2.079 328 L HA -0.243 4.103 4.340 0.010 0.000 0.210 328 L C 2.618 179.531 176.870 0.071 0.000 1.081 328 L CA 1.422 56.288 54.840 0.043 0.000 0.752 328 L CB -0.445 41.615 42.059 0.002 0.000 0.896 328 L HN 0.240 nan 8.230 nan 0.000 0.433 329 K N -0.932 119.495 120.400 0.046 0.000 2.209 329 K HA -0.141 4.185 4.320 0.010 0.000 0.204 329 K C 1.901 178.551 176.600 0.084 0.000 1.048 329 K CA 1.164 57.480 56.287 0.048 0.000 0.940 329 K CB -0.212 32.298 32.500 0.016 0.000 0.729 329 K HN 0.384 nan 8.250 nan 0.000 0.451 330 C N 1.715 121.094 119.300 0.131 0.000 2.576 330 C HA 0.102 4.567 4.460 0.010 0.000 0.267 330 C C 0.500 175.704 174.990 0.356 0.000 1.364 330 C CA -0.355 58.786 59.018 0.205 0.000 1.723 330 C CB -0.838 27.042 27.740 0.235 0.000 1.778 330 C HN 0.293 nan 8.230 nan 0.000 0.572 331 E N 1.996 122.363 120.200 0.279 0.000 2.338 331 E HA 0.241 4.596 4.350 0.010 0.000 0.272 331 E C -2.140 174.562 176.600 0.170 0.000 1.029 331 E CA -1.133 55.400 56.400 0.223 0.000 0.872 331 E CB 0.289 30.069 29.700 0.132 0.000 1.015 331 E HN 0.304 nan 8.360 nan 0.000 0.417 332 P HA 0.071 nan 4.420 nan 0.000 0.276 332 P C -0.966 176.388 177.300 0.090 0.000 1.244 332 P CA -0.489 62.679 63.100 0.114 0.000 0.801 332 P CB 0.491 32.251 31.700 0.100 0.000 1.006 333 D N 1.035 121.482 120.400 0.078 0.000 2.336 333 D HA -0.015 4.630 4.640 0.010 0.000 0.249 333 D C 0.865 177.205 176.300 0.066 0.000 1.213 333 D CA -0.250 53.792 54.000 0.070 0.000 0.870 333 D CB 0.643 41.479 40.800 0.059 0.000 1.076 333 D HN 0.517 nan 8.370 nan 0.000 0.483 334 E N 2.713 122.958 120.200 0.075 0.000 2.086 334 E HA -0.207 4.149 4.350 0.010 0.000 0.200 334 E C -0.894 175.735 176.600 0.050 0.000 1.012 334 E CA 1.217 57.660 56.400 0.071 0.000 0.812 334 E CB -0.523 29.236 29.700 0.098 0.000 0.743 334 E HN 0.268 nan 8.360 nan 0.000 0.453 335 P HA -0.156 nan 4.420 nan 0.000 0.216 335 P C 1.072 178.390 177.300 0.030 0.000 1.153 335 P CA 1.471 64.591 63.100 0.033 0.000 0.858 335 P CB 0.020 31.741 31.700 0.034 0.000 0.789 336 Q N -0.949 118.873 119.800 0.036 0.000 2.245 336 Q HA -0.042 4.303 4.340 0.010 0.000 0.201 336 Q C 1.914 177.935 176.000 0.036 0.000 0.955 336 Q CA 0.906 56.731 55.803 0.036 0.000 0.870 336 Q CB -1.040 27.723 28.738 0.041 0.000 0.945 336 Q HN 0.050 nan 8.270 nan 0.000 0.461 337 V N 0.328 120.264 119.914 0.037 0.000 2.453 337 V HA -0.254 3.871 4.120 0.010 0.000 0.247 337 V C 1.983 178.087 176.094 0.016 0.000 1.048 337 V CA 1.768 64.088 62.300 0.033 0.000 1.049 337 V CB -0.492 31.353 31.823 0.037 0.000 0.672 337 V HN 0.401 nan 8.190 nan 0.000 0.457 338 Q N 0.272 120.075 119.800 0.005 0.000 2.046 338 Q HA -0.121 4.225 4.340 0.010 0.000 0.200 338 Q C 2.473 178.467 176.000 -0.010 0.000 0.975 338 Q CA 1.718 57.508 55.803 -0.022 0.000 0.836 338 Q CB -0.446 28.270 28.738 -0.037 0.000 0.896 338 Q HN 0.645 nan 8.270 nan 0.000 0.428 339 A N 1.937 124.761 122.820 0.007 0.000 1.877 339 A HA -0.231 4.095 4.320 0.010 0.000 0.216 339 A C 2.085 179.686 177.584 0.028 0.000 1.186 339 A CA 1.675 53.722 52.037 0.016 0.000 0.620 339 A CB -0.514 18.498 19.000 0.022 0.000 0.822 339 A HN 0.224 nan 8.150 nan 0.000 0.443 340 K N -0.228 120.193 120.400 0.035 0.000 2.057 340 K HA -0.103 4.223 4.320 0.010 0.000 0.207 340 K C 1.853 178.490 176.600 0.063 0.000 1.049 340 K CA 1.705 58.023 56.287 0.050 0.000 0.931 340 K CB -0.299 32.230 32.500 0.049 0.000 0.714 340 K HN 0.519 nan 8.250 nan 0.000 0.440 341 I N 0.717 121.309 120.570 0.036 0.000 2.286 341 I HA -0.242 3.933 4.170 0.010 0.000 0.245 341 I C 2.653 178.812 176.117 0.070 0.000 1.104 341 I CA 0.517 61.839 61.300 0.037 0.000 1.397 341 I CB -0.169 37.827 38.000 -0.008 0.000 1.072 341 I HN 0.249 nan 8.210 nan 0.000 0.417 342 M N 0.844 120.463 119.600 0.031 0.000 2.080 342 M HA -0.217 4.269 4.480 0.010 0.000 0.260 342 M C 2.565 178.891 176.300 0.043 0.000 1.068 342 M CA 2.351 57.663 55.300 0.020 0.000 1.109 342 M CB -1.081 31.518 32.600 -0.002 0.000 1.342 342 M HN 0.294 nan 8.290 nan 0.000 0.405 343 A N -1.196 121.656 122.820 0.054 0.000 1.865 343 A HA -0.264 4.062 4.320 0.010 0.000 0.217 343 A C 2.133 179.754 177.584 0.062 0.000 1.191 343 A CA 1.858 53.924 52.037 0.048 0.000 0.623 343 A CB -1.420 17.611 19.000 0.052 0.000 0.826 343 A HN 0.580 nan 8.150 nan 0.000 0.444 344 Y N 0.581 120.871 120.300 -0.018 0.000 2.114 344 Y HA -0.246 4.309 4.550 0.009 0.000 0.282 344 Y C 2.032 177.916 175.900 -0.027 0.000 1.165 344 Y CA 2.202 60.288 58.100 -0.023 0.000 1.148 344 Y CB -0.284 38.161 38.460 -0.025 0.000 0.972 344 Y HN 0.234 nan 8.280 nan 0.000 0.504 345 L N -0.248 121.053 121.223 0.129 0.000 2.141 345 L HA -0.237 4.108 4.340 0.010 0.000 0.209 345 L C 2.469 179.313 176.870 -0.044 0.000 1.094 345 L CA 1.413 56.275 54.840 0.036 0.000 0.763 345 L CB -0.622 41.477 42.059 0.066 0.000 0.908 345 L HN 0.329 nan 8.230 nan 0.000 0.437 346 Q N -0.618 119.163 119.800 -0.032 0.000 2.167 346 Q HA -0.184 4.162 4.340 0.010 0.000 0.202 346 Q C 2.296 178.252 176.000 -0.073 0.000 0.970 346 Q CA 1.047 56.826 55.803 -0.040 0.000 0.855 346 Q CB 0.050 28.775 28.738 -0.022 0.000 0.911 346 Q HN 0.553 nan 8.270 nan 0.000 0.438 347 Q N 0.570 120.301 119.800 -0.115 0.000 1.994 347 Q HA -0.197 4.149 4.340 0.010 0.000 0.198 347 Q C 1.959 177.848 176.000 -0.185 0.000 0.976 347 Q CA 1.277 56.990 55.803 -0.151 0.000 0.828 347 Q CB -0.274 28.344 28.738 -0.199 0.000 0.894 347 Q HN 0.326 nan 8.270 nan 0.000 0.432 348 E N 0.955 120.982 120.200 -0.289 0.000 2.147 348 E HA -0.232 4.124 4.350 0.010 0.000 0.199 348 E C 2.000 178.520 176.600 -0.134 0.000 1.005 348 E CA 1.486 57.732 56.400 -0.256 0.000 0.810 348 E CB 0.043 29.558 29.700 -0.308 0.000 0.736 348 E HN 0.185 nan 8.360 nan 0.000 0.460 349 Q N -0.479 119.258 119.800 -0.104 0.000 2.302 349 Q HA 0.007 4.353 4.340 0.010 0.000 0.202 349 Q C 2.064 178.030 176.000 -0.056 0.000 0.936 349 Q CA 1.207 56.972 55.803 -0.064 0.000 0.886 349 Q CB 0.075 28.785 28.738 -0.046 0.000 0.986 349 Q HN 0.291 nan 8.270 nan 0.000 0.487 350 S N 0.442 116.103 115.700 -0.065 0.000 2.406 350 S HA -0.031 4.445 4.470 0.010 0.000 0.224 350 S C 1.572 176.141 174.600 -0.052 0.000 1.030 350 S CA 0.583 58.753 58.200 -0.051 0.000 0.958 350 S CB 0.019 63.190 63.200 -0.048 0.000 0.811 350 S HN 0.355 nan 8.310 nan 0.000 0.489 351 N N 2.118 120.777 118.700 -0.068 0.000 2.004 351 N HA -0.102 4.643 4.740 0.010 0.000 0.196 351 N C 0.879 176.359 175.510 -0.049 0.000 1.064 351 N CA 1.023 54.036 53.050 -0.062 0.000 0.855 351 N CB -0.740 37.698 38.487 -0.081 0.000 1.056 351 N HN 0.525 nan 8.380 nan 0.000 0.423 352 R N 2.729 123.197 120.500 -0.052 0.000 2.457 352 R HA -0.010 4.336 4.340 0.010 0.000 0.335 352 R C -0.270 176.009 176.300 -0.035 0.000 1.003 352 R CA 0.333 56.410 56.100 -0.040 0.000 1.003 352 R CB -1.286 28.991 30.300 -0.037 0.000 0.950 352 R HN 0.480 nan 8.270 nan 0.000 0.428 353 N N 2.316 120.999 118.700 -0.029 0.000 2.327 353 N HA 0.027 4.773 4.740 0.010 0.000 0.231 353 N C 0.486 175.983 175.510 -0.021 0.000 1.130 353 N CA -0.645 52.390 53.050 -0.025 0.000 0.845 353 N CB 0.358 38.831 38.487 -0.023 0.000 1.073 353 N HN 0.678 nan 8.380 nan 0.000 0.496 354 R N 0.272 120.760 120.500 -0.021 0.000 3.720 354 R HA -0.079 4.267 4.340 0.010 0.000 0.030 354 R C -1.152 175.138 176.300 -0.018 0.000 0.818 354 R CA 0.457 56.546 56.100 -0.018 0.000 2.884 354 R CB -0.493 29.797 30.300 -0.016 0.000 0.974 354 R HN 0.349 nan 8.270 nan 0.000 0.518 355 Q N 2.116 121.905 119.800 -0.018 0.000 2.300 355 Q HA 0.225 4.570 4.340 0.010 0.000 0.262 355 Q C -0.166 175.823 176.000 -0.017 0.000 1.109 355 Q CA 1.174 56.967 55.803 -0.017 0.000 0.905 355 Q CB 1.492 30.220 28.738 -0.016 0.000 1.280 355 Q HN 0.645 nan 8.270 nan 0.000 0.426 356 E N 2.365 122.555 120.200 -0.016 0.000 2.095 356 E HA -0.041 4.315 4.350 0.010 0.000 0.280 356 E C -1.093 175.501 176.600 -0.011 0.000 1.061 356 E CA 0.002 56.393 56.400 -0.014 0.000 2.079 356 E CB 0.191 29.881 29.700 -0.016 0.000 2.897 356 E HN 0.310 nan 8.360 nan 0.000 1.111 357 K N 1.031 121.425 120.400 -0.010 0.000 2.335 357 K HA 0.325 4.651 4.320 0.010 0.000 0.365 357 K C -2.140 174.457 176.600 -0.005 0.000 1.490 357 K CA 0.207 56.491 56.287 -0.005 0.000 1.129 357 K CB 0.155 32.657 32.500 0.003 0.000 1.406 357 K HN 0.232 nan 8.250 nan 0.000 0.487 358 L N 3.914 125.131 121.223 -0.009 0.000 2.504 358 L HA 0.363 4.708 4.340 0.010 0.000 0.249 358 L C 0.421 177.287 176.870 -0.008 0.000 1.120 358 L CA -0.425 54.408 54.840 -0.012 0.000 0.997 358 L CB 0.733 42.782 42.059 -0.016 0.000 1.349 358 L HN 0.661 nan 8.230 nan 0.000 0.439 359 S N 0.384 116.084 115.700 0.001 0.000 2.481 359 S HA 0.613 5.089 4.470 0.010 0.000 0.267 359 S C 0.882 175.487 174.600 0.008 0.000 1.174 359 S CA 0.029 58.237 58.200 0.013 0.000 1.027 359 S CB 1.365 64.593 63.200 0.046 0.000 1.117 359 S HN 0.435 nan 8.310 nan 0.000 0.495 360 A N -1.354 121.483 122.820 0.028 0.000 2.425 360 A HA 0.397 4.723 4.320 0.010 0.000 0.201 360 A C 1.178 178.758 177.584 -0.007 0.000 1.431 360 A CA -0.208 51.838 52.037 0.015 0.000 1.066 360 A CB -0.454 18.575 19.000 0.048 0.000 1.318 360 A HN 0.599 nan 8.150 nan 0.000 0.534 361 F N 1.267 121.156 119.950 -0.102 0.000 2.220 361 F HA 0.244 4.776 4.527 0.009 0.000 0.290 361 F C 2.068 177.796 175.800 -0.120 0.000 1.080 361 F CA 1.748 59.651 58.000 -0.161 0.000 1.318 361 F CB -0.550 38.377 39.000 -0.121 0.000 1.063 361 F HN 0.127 nan 8.300 nan 0.000 0.498 362 G N 1.089 109.782 108.800 -0.178 0.000 2.448 362 G HA2 -0.186 3.780 3.960 0.010 0.000 0.219 362 G HA3 -0.186 3.780 3.960 0.010 0.000 0.219 362 G C 1.739 176.508 174.900 -0.219 0.000 1.127 362 G CA 1.072 46.030 45.100 -0.236 0.000 0.766 362 G HN 0.443 nan 8.290 nan 0.000 0.552 363 L N -0.324 120.801 121.223 -0.163 0.000 2.072 363 L HA 0.114 4.460 4.340 0.010 0.000 0.205 363 L C 2.773 179.554 176.870 -0.149 0.000 1.079 363 L CA 0.396 55.169 54.840 -0.112 0.000 0.752 363 L CB -0.256 41.764 42.059 -0.065 0.000 0.906 363 L HN 0.168 nan 8.230 nan 0.000 0.436 364 L N -1.336 119.751 121.223 -0.226 0.000 2.191 364 L HA -0.236 4.110 4.340 0.010 0.000 0.212 364 L C 2.522 179.248 176.870 -0.239 0.000 1.103 364 L CA 0.661 55.371 54.840 -0.217 0.000 0.769 364 L CB -0.498 41.393 42.059 -0.281 0.000 0.908 364 L HN 0.415 nan 8.230 nan 0.000 0.438 365 C N -0.623 118.461 119.300 -0.360 0.000 2.467 365 C HA -0.079 4.386 4.460 0.010 0.000 0.279 365 C C 2.790 177.687 174.990 -0.155 0.000 1.347 365 C CA 0.352 59.186 59.018 -0.307 0.000 1.748 365 C CB -0.275 27.197 27.740 -0.446 0.000 1.977 365 C HN 0.358 nan 8.230 nan 0.000 0.501 366 K N 1.716 122.048 120.400 -0.114 0.000 2.025 366 K HA -0.055 4.270 4.320 0.010 0.000 0.207 366 K C 1.978 178.566 176.600 -0.019 0.000 1.049 366 K CA 1.492 57.767 56.287 -0.020 0.000 0.933 366 K CB -0.406 32.116 32.500 0.036 0.000 0.714 366 K HN 0.660 nan 8.250 nan 0.000 0.438 367 M N -2.327 117.253 119.600 -0.035 0.000 2.492 367 M HA 0.205 4.691 4.480 0.010 0.000 0.262 367 M C 1.833 178.111 176.300 -0.037 0.000 1.090 367 M CA 1.349 56.629 55.300 -0.034 0.000 1.110 367 M CB 0.079 32.660 32.600 -0.032 0.000 1.407 367 M HN -0.016 nan 8.290 nan 0.000 0.470 368 A N 1.132 123.928 122.820 -0.040 0.000 1.930 368 A HA -0.135 4.191 4.320 0.010 0.000 0.215 368 A C 1.759 179.347 177.584 0.007 0.000 1.176 368 A CA 1.920 53.956 52.037 -0.002 0.000 0.632 368 A CB -0.827 18.174 19.000 0.002 0.000 0.819 368 A HN 0.601 nan 8.150 nan 0.000 0.445 369 D N -0.865 119.514 120.400 -0.035 0.000 2.097 369 D HA -0.187 4.458 4.640 0.010 0.000 0.195 369 D C 2.096 178.365 176.300 -0.051 0.000 0.989 369 D CA 1.571 55.538 54.000 -0.054 0.000 0.827 369 D CB -0.055 40.688 40.800 -0.095 0.000 0.966 369 D HN 0.327 nan 8.370 nan 0.000 0.456 370 Q N -0.326 119.408 119.800 -0.110 0.000 2.084 370 Q HA -0.110 4.236 4.340 0.010 0.000 0.202 370 Q C 2.393 178.393 176.000 -0.001 0.000 0.978 370 Q CA 1.619 57.343 55.803 -0.132 0.000 0.844 370 Q CB -0.729 27.869 28.738 -0.234 0.000 0.898 370 Q HN 0.385 nan 8.270 nan 0.000 0.426 371 T N 2.157 116.714 114.554 0.005 0.000 2.788 371 T HA -0.107 4.249 4.350 0.010 0.000 0.268 371 T C 1.908 176.647 174.700 0.065 0.000 1.044 371 T CA 0.660 62.782 62.100 0.036 0.000 1.139 371 T CB -0.222 68.670 68.868 0.040 0.000 0.867 371 T HN 0.189 nan 8.240 nan 0.000 0.454 372 L N -0.309 120.963 121.223 0.083 0.000 2.046 372 L HA -0.053 4.293 4.340 0.010 0.000 0.208 372 L C 2.259 179.190 176.870 0.102 0.000 1.077 372 L CA 1.444 56.347 54.840 0.106 0.000 0.747 372 L CB -0.332 41.787 42.059 0.101 0.000 0.896 372 L HN 0.222 nan 8.230 nan 0.000 0.432 373 F N -0.192 119.734 119.950 -0.040 0.000 2.134 373 F HA -0.249 4.283 4.527 0.009 0.000 0.299 373 F C 2.913 178.711 175.800 -0.004 0.000 1.097 373 F CA 1.679 59.654 58.000 -0.040 0.000 1.264 373 F CB -0.400 38.552 39.000 -0.080 0.000 1.001 373 F HN 0.040 nan 8.300 nan 0.000 0.479 374 S N 0.066 115.800 115.700 0.057 0.000 2.399 374 S HA -0.166 4.310 4.470 0.010 0.000 0.231 374 S C 2.164 176.773 174.600 0.016 0.000 1.022 374 S CA 1.541 59.750 58.200 0.015 0.000 0.983 374 S CB -0.555 62.675 63.200 0.049 0.000 0.803 374 S HN 0.422 nan 8.310 nan 0.000 0.480 375 I N 0.861 121.449 120.570 0.029 0.000 2.353 375 I HA -0.096 4.080 4.170 0.010 0.000 0.248 375 I C 2.200 178.381 176.117 0.106 0.000 1.119 375 I CA 0.778 62.133 61.300 0.091 0.000 1.417 375 I CB -0.234 37.808 38.000 0.069 0.000 1.078 375 I HN 0.193 nan 8.210 nan 0.000 0.421 376 V N 0.653 120.532 119.914 -0.058 0.000 2.358 376 V HA -0.240 3.886 4.120 0.010 0.000 0.246 376 V C 2.282 178.248 176.094 -0.214 0.000 1.047 376 V CA 1.765 63.971 62.300 -0.157 0.000 1.035 376 V CB -0.699 30.989 31.823 -0.225 0.000 0.658 376 V HN 0.437 nan 8.190 nan 0.000 0.452 377 E N -0.891 119.148 120.200 -0.268 0.000 2.072 377 E HA -0.271 4.085 4.350 0.010 0.000 0.191 377 E C 1.948 178.499 176.600 -0.083 0.000 0.985 377 E CA 1.595 57.865 56.400 -0.216 0.000 0.801 377 E CB -0.258 29.309 29.700 -0.222 0.000 0.750 377 E HN 0.797 nan 8.360 nan 0.000 0.452 378 W N 1.982 123.173 121.300 -0.181 0.000 2.355 378 W HA -0.197 4.470 4.660 0.010 0.000 0.309 378 W C 2.343 178.745 176.519 -0.195 0.000 1.206 378 W CA 2.081 59.337 57.345 -0.148 0.000 1.284 378 W CB -0.443 28.931 29.460 -0.143 0.000 1.145 378 W HN -0.000 nan 8.180 nan 0.000 0.502 379 A N 1.157 123.573 122.820 -0.673 0.000 1.877 379 A HA -0.189 4.137 4.320 0.010 0.000 0.216 379 A C 2.117 179.324 177.584 -0.629 0.000 1.186 379 A CA 1.825 53.140 52.037 -1.204 0.000 0.620 379 A CB -0.795 17.467 19.000 -1.229 0.000 0.822 379 A HN 0.278 nan 8.150 nan 0.000 0.443 380 R N 0.224 120.567 120.500 -0.261 0.000 2.091 380 R HA -0.064 4.282 4.340 0.010 0.000 0.238 380 R C 2.164 178.443 176.300 -0.036 0.000 1.136 380 R CA 1.699 57.799 56.100 0.000 0.000 0.959 380 R CB -1.163 29.117 30.300 -0.034 0.000 0.856 380 R HN 0.522 nan 8.270 nan 0.000 0.437 381 S N 0.716 116.343 115.700 -0.121 0.000 2.562 381 S HA -0.005 4.471 4.470 0.010 0.000 0.221 381 S C 0.901 175.426 174.600 -0.125 0.000 0.975 381 S CA -0.103 58.043 58.200 -0.090 0.000 0.918 381 S CB 0.053 63.216 63.200 -0.062 0.000 0.772 381 S HN 0.214 nan 8.310 nan 0.000 0.531 382 S N 1.619 117.173 115.700 -0.243 0.000 2.525 382 S HA 0.127 4.602 4.470 0.010 0.000 0.285 382 S C 1.318 175.886 174.600 -0.054 0.000 1.283 382 S CA -0.366 57.698 58.200 -0.226 0.000 1.072 382 S CB -0.105 62.780 63.200 -0.524 0.000 0.867 382 S HN 0.431 nan 8.310 nan 0.000 0.492 383 I N 4.844 125.333 120.570 -0.135 0.000 2.147 383 I HA -0.269 3.907 4.170 0.010 0.000 0.245 383 I C 0.855 176.708 176.117 -0.441 0.000 1.059 383 I CA 2.195 63.264 61.300 -0.384 0.000 1.320 383 I CB -0.101 37.467 38.000 -0.720 0.000 1.021 383 I HN 0.769 nan 8.210 nan 0.000 0.415 384 F N -1.242 118.830 119.950 0.203 0.000 2.678 384 F HA 0.124 4.657 4.527 0.010 0.000 0.291 384 F C 1.742 177.788 175.800 0.410 0.000 1.123 384 F CA 0.087 58.218 58.000 0.218 0.000 1.395 384 F CB -0.781 38.242 39.000 0.038 0.000 1.121 384 F HN 0.018 nan 8.300 nan 0.000 0.592 385 F N 2.365 122.588 119.950 0.454 0.000 2.186 385 F HA -0.142 4.391 4.527 0.010 0.000 0.299 385 F C 2.616 178.458 175.800 0.070 0.000 1.090 385 F CA 1.443 59.574 58.000 0.218 0.000 1.307 385 F CB -0.279 38.688 39.000 -0.054 0.000 1.019 385 F HN -0.065 nan 8.300 nan 0.000 0.489 386 R N -0.197 120.406 120.500 0.172 0.000 2.293 386 R HA -0.106 4.240 4.340 0.010 0.000 0.219 386 R C 1.238 177.544 176.300 0.009 0.000 1.091 386 R CA 1.435 57.564 56.100 0.049 0.000 1.004 386 R CB -0.683 29.637 30.300 0.034 0.000 0.865 386 R HN 0.196 nan 8.270 nan 0.000 0.469 387 E N 0.859 121.090 120.200 0.051 0.000 2.478 387 E HA 0.143 4.499 4.350 0.010 0.000 0.194 387 E C 0.307 176.896 176.600 -0.017 0.000 1.045 387 E CA 0.176 56.601 56.400 0.042 0.000 0.868 387 E CB 0.186 29.955 29.700 0.116 0.000 0.885 387 E HN 0.386 nan 8.360 nan 0.000 0.505 388 L N 1.114 122.274 121.223 -0.106 0.000 2.379 388 L HA 0.237 4.583 4.340 0.010 0.000 0.269 388 L C 0.741 177.502 176.870 -0.181 0.000 1.084 388 L CA -0.472 54.260 54.840 -0.179 0.000 0.802 388 L CB 0.962 42.801 42.059 -0.365 0.000 1.175 388 L HN -0.320 nan 8.230 nan 0.000 0.448 389 K N 0.631 120.947 120.400 -0.139 0.000 2.237 389 K HA 0.110 4.436 4.320 0.010 0.000 0.270 389 K C 1.011 177.529 176.600 -0.137 0.000 1.015 389 K CA -0.499 55.723 56.287 -0.108 0.000 0.949 389 K CB 1.460 33.918 32.500 -0.071 0.000 0.976 389 K HN 0.339 nan 8.250 nan 0.000 0.472 390 V N 1.617 121.471 119.914 -0.099 0.000 2.511 390 V HA -0.306 3.820 4.120 0.010 0.000 0.257 390 V C 1.843 177.889 176.094 -0.080 0.000 1.088 390 V CA 2.162 64.411 62.300 -0.085 0.000 1.098 390 V CB -0.648 31.149 31.823 -0.044 0.000 0.674 390 V HN 0.845 nan 8.190 nan 0.000 0.470 391 D N -0.021 120.335 120.400 -0.073 0.000 2.123 391 D HA -0.148 4.498 4.640 0.010 0.000 0.200 391 D C 1.807 178.062 176.300 -0.076 0.000 0.976 391 D CA 1.276 55.242 54.000 -0.057 0.000 0.831 391 D CB -0.138 40.636 40.800 -0.043 0.000 0.974 391 D HN 0.406 nan 8.370 nan 0.000 0.469 392 D N -0.089 120.241 120.400 -0.117 0.000 2.149 392 D HA -0.089 4.557 4.640 0.010 0.000 0.201 392 D C 2.218 178.383 176.300 -0.224 0.000 0.972 392 D CA 0.630 54.540 54.000 -0.149 0.000 0.835 392 D CB -0.129 40.571 40.800 -0.167 0.000 0.966 392 D HN 0.424 nan 8.370 nan 0.000 0.476 393 Q N -0.303 119.299 119.800 -0.331 0.000 2.002 393 Q HA -0.136 4.210 4.340 0.010 0.000 0.204 393 Q C 2.114 178.133 176.000 0.031 0.000 0.988 393 Q CA 0.959 56.517 55.803 -0.410 0.000 0.843 393 Q CB -0.162 28.348 28.738 -0.380 0.000 0.908 393 Q HN 0.243 nan 8.270 nan 0.000 0.420 394 M N 1.015 120.619 119.600 0.007 0.000 2.106 394 M HA -0.176 4.310 4.480 0.010 0.000 0.259 394 M C 1.860 178.188 176.300 0.048 0.000 1.068 394 M CA 1.689 57.014 55.300 0.041 0.000 1.100 394 M CB -0.825 31.781 32.600 0.011 0.000 1.351 394 M HN 0.133 nan 8.290 nan 0.000 0.404 395 K N -0.222 120.190 120.400 0.019 0.000 2.211 395 K HA -0.032 4.294 4.320 0.010 0.000 0.203 395 K C 2.063 178.692 176.600 0.048 0.000 1.050 395 K CA 0.793 57.096 56.287 0.027 0.000 0.945 395 K CB -0.099 32.403 32.500 0.002 0.000 0.732 395 K HN 0.316 nan 8.250 nan 0.000 0.451 396 L N 0.373 121.631 121.223 0.058 0.000 2.131 396 L HA -0.084 4.262 4.340 0.010 0.000 0.206 396 L C 2.142 179.075 176.870 0.105 0.000 1.087 396 L CA 0.767 55.652 54.840 0.073 0.000 0.767 396 L CB -0.202 41.910 42.059 0.088 0.000 0.917 396 L HN 0.152 nan 8.230 nan 0.000 0.441 397 L N -0.771 120.542 121.223 0.150 0.000 2.156 397 L HA -0.168 4.178 4.340 0.010 0.000 0.208 397 L C 2.600 179.597 176.870 0.212 0.000 1.095 397 L CA 1.020 55.940 54.840 0.134 0.000 0.770 397 L CB -0.296 41.830 42.059 0.111 0.000 0.914 397 L HN 0.313 nan 8.230 nan 0.000 0.439 398 Q N -0.394 119.512 119.800 0.178 0.000 2.123 398 Q HA -0.209 4.137 4.340 0.010 0.000 0.199 398 Q C 1.836 178.038 176.000 0.337 0.000 0.966 398 Q CA 1.683 57.629 55.803 0.238 0.000 0.845 398 Q CB -0.176 28.632 28.738 0.116 0.000 0.907 398 Q HN 0.467 nan 8.270 nan 0.000 0.439 399 N N 0.159 118.970 118.700 0.184 0.000 2.270 399 N HA -0.122 4.623 4.740 0.010 0.000 0.181 399 N C 1.392 176.938 175.510 0.060 0.000 1.016 399 N CA 1.450 54.567 53.050 0.113 0.000 0.870 399 N CB 0.130 38.657 38.487 0.067 0.000 0.979 399 N HN 0.410 nan 8.380 nan 0.000 0.431 400 C N -0.827 118.518 119.300 0.076 0.000 3.525 400 C HA 0.423 4.889 4.460 0.010 0.000 0.289 400 C C 2.249 177.217 174.990 -0.037 0.000 1.496 400 C CA -1.027 57.981 59.018 -0.017 0.000 1.804 400 C CB -1.666 26.078 27.740 0.006 0.000 2.708 400 C HN 0.566 nan 8.230 nan 0.000 0.642 401 W N 3.355 124.652 121.300 -0.004 0.000 2.321 401 W HA -0.160 4.506 4.660 0.009 0.000 0.306 401 W C 1.937 178.459 176.519 0.004 0.000 1.217 401 W CA 2.006 59.348 57.345 -0.005 0.000 1.257 401 W CB -1.758 27.698 29.460 -0.007 0.000 1.145 401 W HN 0.569 nan 8.180 nan 0.000 0.509 402 S N 0.713 115.706 115.700 -1.179 0.000 2.387 402 S HA -0.185 4.291 4.470 0.010 0.000 0.226 402 S C 1.615 175.983 174.600 -0.388 0.000 1.026 402 S CA 1.327 58.944 58.200 -0.972 0.000 0.972 402 S CB -0.763 61.657 63.200 -1.299 0.000 0.814 402 S HN 0.430 nan 8.310 nan 0.000 0.477 403 E N 1.348 121.365 120.200 -0.305 0.000 2.110 403 E HA -0.026 4.329 4.350 0.010 0.000 0.193 403 E C 2.053 178.615 176.600 -0.063 0.000 0.988 403 E CA 1.210 57.524 56.400 -0.144 0.000 0.804 403 E CB -0.386 29.250 29.700 -0.107 0.000 0.745 403 E HN 0.502 nan 8.360 nan 0.000 0.458 404 L N 0.688 121.882 121.223 -0.049 0.000 2.046 404 L HA -0.192 4.154 4.340 0.010 0.000 0.208 404 L C 2.505 179.394 176.870 0.032 0.000 1.077 404 L CA 0.783 55.620 54.840 -0.005 0.000 0.747 404 L CB -0.291 41.774 42.059 0.010 0.000 0.896 404 L HN 0.199 nan 8.230 nan 0.000 0.432 405 L N -0.343 120.901 121.223 0.034 0.000 2.012 405 L HA -0.265 4.081 4.340 0.010 0.000 0.210 405 L C 2.468 179.392 176.870 0.091 0.000 1.073 405 L CA 1.550 56.434 54.840 0.072 0.000 0.748 405 L CB -0.251 41.856 42.059 0.079 0.000 0.891 405 L HN 0.244 nan 8.230 nan 0.000 0.431 406 I N -0.912 119.688 120.570 0.051 0.000 2.315 406 I HA -0.288 3.887 4.170 0.010 0.000 0.248 406 I C 2.401 178.613 176.117 0.158 0.000 1.117 406 I CA 0.680 62.036 61.300 0.094 0.000 1.404 406 I CB -0.190 37.823 38.000 0.023 0.000 1.071 406 I HN 0.247 nan 8.210 nan 0.000 0.419 407 L N 1.292 122.597 121.223 0.137 0.000 2.083 407 L HA -0.243 4.102 4.340 0.010 0.000 0.209 407 L C 1.951 179.016 176.870 0.325 0.000 1.083 407 L CA 2.117 57.087 54.840 0.217 0.000 0.752 407 L CB -0.807 41.370 42.059 0.195 0.000 0.899 407 L HN 0.247 nan 8.230 nan 0.000 0.433 408 D N -1.857 118.710 120.400 0.279 0.000 2.097 408 D HA -0.310 4.336 4.640 0.010 0.000 0.195 408 D C 2.216 178.623 176.300 0.178 0.000 0.989 408 D CA 1.564 55.726 54.000 0.269 0.000 0.827 408 D CB -0.072 40.839 40.800 0.184 0.000 0.966 408 D HN 0.649 nan 8.370 nan 0.000 0.456 409 H N -0.088 119.038 119.070 0.092 0.000 2.321 409 H HA -0.045 4.516 4.556 0.009 0.000 0.300 409 H C 2.056 177.420 175.328 0.061 0.000 1.087 409 H CA 1.975 58.062 56.048 0.065 0.000 1.319 409 H CB -0.437 29.358 29.762 0.054 0.000 1.379 409 H HN 0.236 nan 8.280 nan 0.000 0.501 410 I N -0.432 120.086 120.570 -0.085 0.000 2.163 410 I HA -0.339 3.837 4.170 0.010 0.000 0.243 410 I C 2.158 178.227 176.117 -0.080 0.000 1.085 410 I CA 1.863 63.094 61.300 -0.115 0.000 1.347 410 I CB -0.494 37.536 38.000 0.050 0.000 1.044 410 I HN 0.343 nan 8.210 nan 0.000 0.408 411 Y N 1.431 121.657 120.300 -0.124 0.000 2.224 411 Y HA -0.284 4.273 4.550 0.010 0.000 0.289 411 Y C 2.776 178.498 175.900 -0.297 0.000 1.146 411 Y CA 1.604 59.542 58.100 -0.270 0.000 1.182 411 Y CB -0.141 37.766 38.460 -0.922 0.000 0.983 411 Y HN -0.026 nan 8.280 nan 0.000 0.524 412 R N -0.140 120.171 120.500 -0.316 0.000 2.120 412 R HA -0.182 4.164 4.340 0.010 0.000 0.234 412 R C 2.025 178.220 176.300 -0.174 0.000 1.123 412 R CA 1.620 57.614 56.100 -0.177 0.000 0.975 412 R CB -0.027 30.315 30.300 0.070 0.000 0.866 412 R HN 0.335 nan 8.270 nan 0.000 0.446 413 Q N -0.237 119.426 119.800 -0.229 0.000 2.123 413 Q HA -0.059 4.286 4.340 0.010 0.000 0.199 413 Q C 2.184 178.067 176.000 -0.196 0.000 0.966 413 Q CA 1.148 56.854 55.803 -0.161 0.000 0.845 413 Q CB -0.250 28.375 28.738 -0.188 0.000 0.907 413 Q HN 0.229 nan 8.270 nan 0.000 0.439 414 V N 1.089 120.839 119.914 -0.273 0.000 2.307 414 V HA -0.200 3.926 4.120 0.010 0.000 0.245 414 V C 2.210 178.062 176.094 -0.405 0.000 1.045 414 V CA 1.883 64.029 62.300 -0.256 0.000 1.024 414 V CB -0.961 30.779 31.823 -0.139 0.000 0.651 414 V HN 0.331 nan 8.190 nan 0.000 0.449 415 A N -1.879 120.503 122.820 -0.730 0.000 2.067 415 A HA -0.093 4.233 4.320 0.010 0.000 0.217 415 A C 1.847 178.842 177.584 -0.982 0.000 1.156 415 A CA 1.213 52.709 52.037 -0.903 0.000 0.683 415 A CB -0.293 17.943 19.000 -1.273 0.000 0.808 415 A HN 0.713 nan 8.150 nan 0.000 0.455 416 H N -1.594 117.251 119.070 -0.375 0.000 3.535 416 H HA 0.179 4.741 4.556 0.009 0.000 0.260 416 H C 1.166 176.349 175.328 -0.242 0.000 1.173 416 H CA 0.098 55.874 56.048 -0.454 0.000 1.168 416 H CB -0.256 28.896 29.762 -1.017 0.000 1.568 416 H HN 0.398 nan 8.280 nan 0.000 0.602 417 G N 1.469 110.248 108.800 -0.036 0.000 2.544 417 G HA2 0.288 4.254 3.960 0.010 0.000 0.242 417 G HA3 0.288 4.254 3.960 0.010 0.000 0.242 417 G C 0.225 175.161 174.900 0.059 0.000 1.247 417 G CA -0.150 45.005 45.100 0.092 0.000 0.840 417 G HN 0.116 nan 8.290 nan 0.000 0.578 418 K N -0.537 119.911 120.400 0.081 0.000 2.209 418 K HA 0.225 4.551 4.320 0.010 0.000 0.252 418 K C 1.673 178.271 176.600 -0.003 0.000 1.062 418 K CA -0.469 55.812 56.287 -0.009 0.000 1.003 418 K CB 0.855 33.294 32.500 -0.102 0.000 1.495 418 K HN 0.645 nan 8.250 nan 0.000 0.641 419 E N 0.574 120.758 120.200 -0.027 0.000 2.028 419 E HA -0.214 4.142 4.350 0.010 0.000 0.217 419 E C 0.651 177.242 176.600 -0.014 0.000 1.039 419 E CA 1.958 58.342 56.400 -0.026 0.000 0.882 419 E CB -0.481 29.200 29.700 -0.031 0.000 0.794 419 E HN 0.660 nan 8.360 nan 0.000 0.488 420 G N 1.512 110.320 108.800 0.014 0.000 4.959 420 G HA2 0.343 4.309 3.960 0.010 0.000 0.297 420 G HA3 0.343 4.309 3.960 0.010 0.000 0.297 420 G C -0.338 174.651 174.900 0.148 0.000 1.351 420 G CA 0.198 45.327 45.100 0.048 0.000 1.016 420 G HN 0.557 nan 8.290 nan 0.000 0.592 421 T N -2.017 112.643 114.554 0.176 0.000 2.887 421 T HA 0.777 5.133 4.350 0.010 0.000 0.292 421 T C -1.048 173.836 174.700 0.306 0.000 1.087 421 T CA -0.905 61.340 62.100 0.243 0.000 1.009 421 T CB 2.510 71.523 68.868 0.242 0.000 1.203 421 T HN -0.107 nan 8.240 nan 0.000 0.518 422 I N 1.960 122.706 120.570 0.294 0.000 2.478 422 I HA 0.398 4.574 4.170 0.010 0.000 0.287 422 I C -1.088 175.181 176.117 0.252 0.000 1.042 422 I CA -0.956 60.498 61.300 0.258 0.000 1.067 422 I CB 1.512 39.619 38.000 0.179 0.000 1.233 422 I HN 0.760 nan 8.210 nan 0.000 0.431 423 F N 7.189 127.155 119.950 0.027 0.000 2.445 423 F HA 0.419 4.951 4.527 0.008 0.000 0.359 423 F C -0.199 175.561 175.800 -0.067 0.000 1.101 423 F CA -0.222 57.681 58.000 -0.161 0.000 1.177 423 F CB 0.617 39.485 39.000 -0.220 0.000 1.110 423 F HN 0.248 nan 8.300 nan 0.000 0.522 424 L N 6.665 127.564 121.223 -0.540 0.000 2.399 424 L HA 0.248 4.593 4.340 0.010 0.000 0.265 424 L C 1.318 177.863 176.870 -0.541 0.000 1.089 424 L CA -0.670 53.947 54.840 -0.372 0.000 0.802 424 L CB 1.381 43.292 42.059 -0.245 0.000 1.180 424 L HN 0.527 nan 8.230 nan 0.000 0.454 425 V N 1.274 121.036 119.914 -0.253 0.000 2.688 425 V HA -0.244 3.882 4.120 0.010 0.000 0.256 425 V C 2.304 178.263 176.094 -0.224 0.000 1.084 425 V CA 2.512 64.698 62.300 -0.192 0.000 1.103 425 V CB -0.358 31.424 31.823 -0.067 0.000 0.688 425 V HN 1.100 nan 8.190 nan 0.000 0.480 426 T N -2.615 111.796 114.554 -0.238 0.000 3.072 426 T HA 0.173 4.529 4.350 0.010 0.000 0.266 426 T C 1.506 176.057 174.700 -0.247 0.000 1.127 426 T CA 1.003 62.995 62.100 -0.180 0.000 1.107 426 T CB 0.057 68.848 68.868 -0.127 0.000 0.910 426 T HN 1.437 nan 8.240 nan 0.000 0.513 427 G N 0.648 109.144 108.800 -0.506 0.000 2.130 427 G HA2 -0.166 3.800 3.960 0.010 0.000 0.216 427 G HA3 -0.166 3.800 3.960 0.010 0.000 0.216 427 G C -0.400 174.210 174.900 -0.483 0.000 0.999 427 G CA -0.107 44.651 45.100 -0.569 0.000 0.686 427 G HN 0.660 nan 8.290 nan 0.000 0.515 428 E N 0.092 119.961 120.200 -0.551 0.000 2.221 428 E HA 0.552 4.907 4.350 0.010 0.000 0.268 428 E C -0.575 175.892 176.600 -0.222 0.000 0.933 428 E CA -0.970 55.290 56.400 -0.232 0.000 0.809 428 E CB 1.291 30.921 29.700 -0.116 0.000 1.190 428 E HN 0.339 nan 8.360 nan 0.000 0.406 429 H N 0.907 120.045 119.070 0.113 0.000 2.467 429 H HA 0.365 4.926 4.556 0.010 0.000 0.326 429 H C -0.769 174.612 175.328 0.088 0.000 1.094 429 H CA -0.344 55.810 56.048 0.177 0.000 1.253 429 H CB 1.282 31.161 29.762 0.195 0.000 1.439 429 H HN 0.136 nan 8.280 nan 0.000 0.479 430 V N 3.662 123.696 119.914 0.201 0.000 2.656 430 V HA 0.056 4.182 4.120 0.010 0.000 0.307 430 V C 0.077 176.250 176.094 0.132 0.000 1.051 430 V CA -1.106 61.266 62.300 0.119 0.000 0.893 430 V CB 2.288 34.147 31.823 0.060 0.000 0.999 430 V HN 0.705 nan 8.190 nan 0.000 0.426 431 D N 1.803 122.261 120.400 0.096 0.000 2.425 431 D HA 0.013 4.659 4.640 0.010 0.000 0.247 431 D C 0.569 176.940 176.300 0.118 0.000 1.147 431 D CA 0.264 54.327 54.000 0.105 0.000 0.879 431 D CB 0.997 41.835 40.800 0.063 0.000 1.179 431 D HN 0.653 nan 8.370 nan 0.000 0.456 432 Y N 2.396 122.723 120.300 0.045 0.000 2.315 432 Y HA -0.296 4.259 4.550 0.007 0.000 0.288 432 Y C 2.363 178.276 175.900 0.022 0.000 1.154 432 Y CA 1.903 60.030 58.100 0.045 0.000 1.229 432 Y CB 0.081 38.566 38.460 0.042 0.000 0.980 432 Y HN 0.411 nan 8.280 nan 0.000 0.540 433 S N -2.361 113.457 115.700 0.197 0.000 2.371 433 S HA -0.161 4.314 4.470 0.010 0.000 0.224 433 S C 1.934 176.520 174.600 -0.023 0.000 1.029 433 S CA 1.428 59.690 58.200 0.104 0.000 0.978 433 S CB -0.999 62.241 63.200 0.067 0.000 0.833 433 S HN 0.427 nan 8.310 nan 0.000 0.466 434 T N 3.208 117.715 114.554 -0.078 0.000 2.788 434 T HA 0.051 4.407 4.350 0.010 0.000 0.268 434 T C 1.740 176.290 174.700 -0.250 0.000 1.044 434 T CA 1.297 63.248 62.100 -0.248 0.000 1.139 434 T CB -0.348 68.421 68.868 -0.165 0.000 0.867 434 T HN 0.280 nan 8.240 nan 0.000 0.454 435 I N 1.195 121.695 120.570 -0.116 0.000 2.163 435 I HA -0.090 4.086 4.170 0.010 0.000 0.240 435 I C 2.422 178.531 176.117 -0.013 0.000 1.081 435 I CA 0.936 62.199 61.300 -0.062 0.000 1.353 435 I CB -1.228 36.704 38.000 -0.114 0.000 1.054 435 I HN 0.177 nan 8.210 nan 0.000 0.407 436 I N 0.872 121.416 120.570 -0.044 0.000 2.068 436 I HA -0.320 3.855 4.170 0.010 0.000 0.238 436 I C 2.785 178.944 176.117 0.069 0.000 1.046 436 I CA 1.556 62.876 61.300 0.034 0.000 1.306 436 I CB -1.481 36.572 38.000 0.087 0.000 1.023 436 I HN 0.185 nan 8.210 nan 0.000 0.399 437 S N -0.566 115.156 115.700 0.038 0.000 2.372 437 S HA -0.230 4.246 4.470 0.010 0.000 0.227 437 S C 1.558 176.294 174.600 0.227 0.000 1.044 437 S CA 1.349 59.604 58.200 0.093 0.000 1.050 437 S CB -0.578 62.648 63.200 0.042 0.000 0.901 437 S HN 0.544 nan 8.310 nan 0.000 0.447 438 H N 0.575 119.675 119.070 0.050 0.000 2.555 438 H HA 0.169 4.730 4.556 0.007 0.000 0.283 438 H C 0.324 175.682 175.328 0.050 0.000 1.037 438 H CA 0.140 56.214 56.048 0.043 0.000 1.169 438 H CB -0.046 29.735 29.762 0.031 0.000 1.375 438 H HN 0.352 nan 8.280 nan 0.000 0.582 439 T N -1.906 112.759 114.554 0.185 0.000 2.900 439 T HA 0.218 4.574 4.350 0.010 0.000 0.303 439 T C -0.304 174.490 174.700 0.156 0.000 1.142 439 T CA -1.328 60.869 62.100 0.162 0.000 1.007 439 T CB 2.704 71.701 68.868 0.214 0.000 1.156 439 T HN 0.373 nan 8.240 nan 0.000 0.490 440 E N 1.266 121.554 120.200 0.147 0.000 2.408 440 E HA 0.299 4.654 4.350 0.010 0.000 0.259 440 E C 0.830 177.498 176.600 0.113 0.000 1.110 440 E CA -0.963 55.511 56.400 0.124 0.000 0.929 440 E CB 0.666 30.445 29.700 0.132 0.000 0.971 440 E HN 0.305 nan 8.360 nan 0.000 0.438 441 V N 2.080 122.037 119.914 0.070 0.000 2.380 441 V HA -0.371 3.754 4.120 0.010 0.000 0.251 441 V C 2.374 178.454 176.094 -0.022 0.000 1.063 441 V CA 2.473 64.792 62.300 0.032 0.000 1.055 441 V CB -1.246 30.591 31.823 0.023 0.000 0.657 441 V HN 0.876 nan 8.190 nan 0.000 0.455 442 A N -0.177 122.621 122.820 -0.037 0.000 1.873 442 A HA -0.284 4.042 4.320 0.010 0.000 0.218 442 A C 2.128 179.480 177.584 -0.387 0.000 1.193 442 A CA 2.312 54.240 52.037 -0.181 0.000 0.629 442 A CB -0.775 18.158 19.000 -0.111 0.000 0.826 442 A HN 0.539 nan 8.150 nan 0.000 0.447 443 F N 1.379 121.028 119.950 -0.502 0.000 2.186 443 F HA -0.155 4.376 4.527 0.008 0.000 0.299 443 F C 1.917 177.603 175.800 -0.190 0.000 1.090 443 F CA 1.800 59.552 58.000 -0.413 0.000 1.307 443 F CB -0.364 38.565 39.000 -0.119 0.000 1.019 443 F HN 0.223 nan 8.300 nan 0.000 0.489 444 N N 1.007 119.647 118.700 -0.099 0.000 2.094 444 N HA -0.228 4.517 4.740 0.010 0.000 0.191 444 N C 1.429 176.837 175.510 -0.170 0.000 1.023 444 N CA 1.665 54.652 53.050 -0.105 0.000 0.857 444 N CB -0.728 37.765 38.487 0.009 0.000 1.013 444 N HN 0.350 nan 8.380 nan 0.000 0.426 445 N N 0.467 119.065 118.700 -0.169 0.000 2.188 445 N HA -0.041 4.704 4.740 0.010 0.000 0.184 445 N C 1.824 177.223 175.510 -0.185 0.000 1.018 445 N CA 0.530 53.497 53.050 -0.138 0.000 0.858 445 N CB -0.337 38.082 38.487 -0.113 0.000 0.989 445 N HN 0.288 nan 8.380 nan 0.000 0.426 446 L N 0.258 121.298 121.223 -0.305 0.000 2.056 446 L HA -0.089 4.257 4.340 0.010 0.000 0.207 446 L C 2.212 178.889 176.870 -0.321 0.000 1.078 446 L CA 0.498 55.153 54.840 -0.308 0.000 0.749 446 L CB -0.365 41.461 42.059 -0.389 0.000 0.901 446 L HN 0.101 nan 8.230 nan 0.000 0.433 447 L N -0.802 120.124 121.223 -0.496 0.000 2.131 447 L HA -0.190 4.156 4.340 0.010 0.000 0.210 447 L C 2.632 179.459 176.870 -0.071 0.000 1.092 447 L CA 1.855 56.479 54.840 -0.361 0.000 0.759 447 L CB -0.523 41.241 42.059 -0.492 0.000 0.903 447 L HN 0.185 nan 8.230 nan 0.000 0.435 448 S N -1.439 114.237 115.700 -0.040 0.000 2.414 448 S HA -0.037 4.439 4.470 0.010 0.000 0.227 448 S C 1.971 176.582 174.600 0.017 0.000 1.022 448 S CA 0.668 58.908 58.200 0.068 0.000 0.958 448 S CB -0.242 62.991 63.200 0.056 0.000 0.797 448 S HN 0.498 nan 8.310 nan 0.000 0.493 449 L N 0.914 122.117 121.223 -0.033 0.000 2.201 449 L HA 0.020 4.366 4.340 0.010 0.000 0.212 449 L C 2.861 179.723 176.870 -0.013 0.000 1.105 449 L CA 1.089 55.909 54.840 -0.033 0.000 0.775 449 L CB -0.578 41.447 42.059 -0.057 0.000 0.913 449 L HN 0.429 nan 8.230 nan 0.000 0.440 450 A N -0.987 121.836 122.820 0.006 0.000 1.930 450 A HA -0.144 4.182 4.320 0.010 0.000 0.215 450 A C 2.200 179.823 177.584 0.065 0.000 1.176 450 A CA 0.754 52.825 52.037 0.057 0.000 0.632 450 A CB -0.216 18.867 19.000 0.139 0.000 0.819 450 A HN 0.293 nan 8.150 nan 0.000 0.445 451 Q N 0.260 120.114 119.800 0.090 0.000 2.170 451 Q HA -0.167 4.179 4.340 0.010 0.000 0.203 451 Q C 1.779 177.788 176.000 0.016 0.000 0.976 451 Q CA 1.514 57.363 55.803 0.077 0.000 0.858 451 Q CB -0.353 28.466 28.738 0.135 0.000 0.907 451 Q HN 0.795 nan 8.270 nan 0.000 0.433 452 E N 0.082 120.283 120.200 0.003 0.000 2.051 452 E HA -0.170 4.186 4.350 0.010 0.000 0.192 452 E C 1.986 178.567 176.600 -0.031 0.000 0.991 452 E CA 0.750 57.138 56.400 -0.021 0.000 0.799 452 E CB -0.065 29.620 29.700 -0.024 0.000 0.748 452 E HN 0.165 nan 8.360 nan 0.000 0.449 453 L N 0.533 121.737 121.223 -0.031 0.000 2.083 453 L HA -0.160 4.186 4.340 0.010 0.000 0.209 453 L C 2.362 179.197 176.870 -0.058 0.000 1.083 453 L CA 1.046 55.853 54.840 -0.055 0.000 0.752 453 L CB -0.549 41.478 42.059 -0.053 0.000 0.899 453 L HN -0.005 nan 8.230 nan 0.000 0.433 454 V N -1.383 118.510 119.914 -0.034 0.000 2.343 454 V HA -0.266 3.860 4.120 0.010 0.000 0.247 454 V C 2.408 178.481 176.094 -0.034 0.000 1.051 454 V CA 1.482 63.761 62.300 -0.035 0.000 1.036 454 V CB -0.365 31.438 31.823 -0.034 0.000 0.654 454 V HN 0.232 nan 8.190 nan 0.000 0.451 455 V N -0.013 119.881 119.914 -0.034 0.000 2.343 455 V HA -0.251 3.875 4.120 0.010 0.000 0.247 455 V C 2.585 178.657 176.094 -0.038 0.000 1.051 455 V CA 2.092 64.370 62.300 -0.036 0.000 1.036 455 V CB -0.747 31.053 31.823 -0.038 0.000 0.654 455 V HN 0.509 nan 8.190 nan 0.000 0.451 456 R N -0.536 119.935 120.500 -0.049 0.000 2.075 456 R HA -0.088 4.258 4.340 0.010 0.000 0.232 456 R C 2.136 178.396 176.300 -0.066 0.000 1.126 456 R CA 1.053 57.118 56.100 -0.058 0.000 0.963 456 R CB -0.401 29.855 30.300 -0.072 0.000 0.858 456 R HN 0.306 nan 8.270 nan 0.000 0.435 457 L N 0.620 121.794 121.223 -0.081 0.000 2.156 457 L HA -0.055 4.291 4.340 0.010 0.000 0.208 457 L C 2.315 179.211 176.870 0.043 0.000 1.095 457 L CA 1.485 56.284 54.840 -0.068 0.000 0.770 457 L CB -0.902 41.081 42.059 -0.126 0.000 0.914 457 L HN 0.078 nan 8.230 nan 0.000 0.439 458 R N -0.506 120.003 120.500 0.016 0.000 2.081 458 R HA -0.104 4.242 4.340 0.010 0.000 0.235 458 R C 2.435 178.740 176.300 0.008 0.000 1.131 458 R CA 1.507 57.615 56.100 0.013 0.000 0.960 458 R CB -0.011 30.279 30.300 -0.016 0.000 0.856 458 R HN 0.235 nan 8.270 nan 0.000 0.436 459 S N 0.353 116.050 115.700 -0.005 0.000 2.402 459 S HA -0.054 4.422 4.470 0.010 0.000 0.229 459 S C 1.560 176.158 174.600 -0.003 0.000 1.021 459 S CA 0.886 59.082 58.200 -0.006 0.000 0.974 459 S CB -0.054 63.137 63.200 -0.015 0.000 0.800 459 S HN 0.282 nan 8.310 nan 0.000 0.484 460 L N 0.868 122.085 121.223 -0.010 0.000 2.599 460 L HA 0.126 4.472 4.340 0.010 0.000 0.230 460 L C 0.372 177.204 176.870 -0.063 0.000 1.141 460 L CA 0.265 55.088 54.840 -0.029 0.000 0.877 460 L CB -0.527 41.511 42.059 -0.036 0.000 1.009 460 L HN 0.293 nan 8.230 nan 0.000 0.447 461 Q N -0.672 119.124 119.800 -0.008 0.000 2.487 461 Q HA -0.246 4.100 4.340 0.010 0.000 0.279 461 Q C -0.048 175.943 176.000 -0.016 0.000 1.228 461 Q CA 0.200 55.997 55.803 -0.010 0.000 0.873 461 Q CB -1.898 26.832 28.738 -0.013 0.000 1.260 461 Q HN 0.327 nan 8.270 nan 0.000 0.471 462 F N 2.897 122.796 119.950 -0.084 0.000 2.593 462 F HA 0.073 4.605 4.527 0.009 0.000 0.393 462 F C 0.759 176.619 175.800 0.100 0.000 1.037 462 F CA 0.391 58.386 58.000 -0.009 0.000 1.195 462 F CB 0.327 39.354 39.000 0.045 0.000 1.034 462 F HN 0.250 nan 8.300 nan 0.000 0.552 463 D N 3.296 123.603 120.400 -0.155 0.000 2.525 463 D HA 0.161 4.807 4.640 0.010 0.000 0.249 463 D C 0.810 176.934 176.300 -0.294 0.000 1.072 463 D CA -0.534 53.409 54.000 -0.094 0.000 1.067 463 D CB 0.465 41.349 40.800 0.141 0.000 1.282 463 D HN 0.572 nan 8.370 nan 0.000 0.587 464 Q N -0.393 119.346 119.800 -0.102 0.000 2.096 464 Q HA -0.232 4.114 4.340 0.010 0.000 0.204 464 Q C 1.727 177.603 176.000 -0.206 0.000 0.982 464 Q CA 1.575 57.267 55.803 -0.186 0.000 0.850 464 Q CB 0.034 28.782 28.738 0.017 0.000 0.901 464 Q HN 0.445 nan 8.270 nan 0.000 0.422 465 R N 0.079 120.465 120.500 -0.191 0.000 2.115 465 R HA -0.113 4.233 4.340 0.010 0.000 0.230 465 R C 2.037 178.154 176.300 -0.305 0.000 1.111 465 R CA 1.673 57.580 56.100 -0.321 0.000 0.976 465 R CB 0.005 29.931 30.300 -0.624 0.000 0.870 465 R HN 0.422 nan 8.270 nan 0.000 0.445 466 E N -0.397 119.675 120.200 -0.213 0.000 2.216 466 E HA -0.125 4.231 4.350 0.010 0.000 0.192 466 E C 1.373 177.997 176.600 0.039 0.000 0.988 466 E CA 0.514 56.912 56.400 -0.002 0.000 0.834 466 E CB -0.063 29.768 29.700 0.219 0.000 0.772 466 E HN 0.220 nan 8.360 nan 0.000 0.479 467 F N 1.934 121.588 119.950 -0.492 0.000 2.113 467 F HA -0.178 4.355 4.527 0.010 0.000 0.297 467 F C 2.152 177.829 175.800 -0.205 0.000 1.103 467 F CA 1.355 59.062 58.000 -0.490 0.000 1.248 467 F CB -0.429 37.766 39.000 -1.342 0.000 0.999 467 F HN -0.087 nan 8.300 nan 0.000 0.475 468 V N -1.878 117.779 119.914 -0.429 0.000 2.626 468 V HA -0.201 3.925 4.120 0.010 0.000 0.252 468 V C 2.325 178.445 176.094 0.045 0.000 1.067 468 V CA 1.659 63.796 62.300 -0.271 0.000 1.081 468 V CB -1.834 29.970 31.823 -0.032 0.000 0.686 468 V HN 0.481 nan 8.190 nan 0.000 0.468 469 C N 0.144 119.446 119.300 0.003 0.000 2.453 469 C HA 0.072 4.538 4.460 0.010 0.000 0.277 469 C C 2.744 177.816 174.990 0.136 0.000 1.262 469 C CA 1.029 60.103 59.018 0.093 0.000 1.718 469 C CB -1.085 26.694 27.740 0.066 0.000 2.031 469 C HN 0.593 nan 8.230 nan 0.000 0.480 470 L N 0.591 121.867 121.223 0.089 0.000 2.083 470 L HA -0.182 4.164 4.340 0.010 0.000 0.209 470 L C 2.589 179.484 176.870 0.043 0.000 1.083 470 L CA 1.581 56.473 54.840 0.086 0.000 0.752 470 L CB -0.669 41.474 42.059 0.140 0.000 0.899 470 L HN 0.455 nan 8.230 nan 0.000 0.433 471 K N -0.317 120.035 120.400 -0.081 0.000 2.026 471 K HA -0.174 4.152 4.320 0.010 0.000 0.208 471 K C 1.972 178.635 176.600 0.105 0.000 1.048 471 K CA 1.493 57.703 56.287 -0.129 0.000 0.929 471 K CB -0.233 31.986 32.500 -0.467 0.000 0.713 471 K HN 0.089 nan 8.250 nan 0.000 0.439 472 F N 0.975 121.039 119.950 0.190 0.000 2.325 472 F HA -0.049 4.483 4.527 0.010 0.000 0.299 472 F C 1.878 177.853 175.800 0.291 0.000 1.090 472 F CA 0.841 59.032 58.000 0.319 0.000 1.392 472 F CB -0.104 39.022 39.000 0.209 0.000 1.053 472 F HN -0.071 nan 8.300 nan 0.000 0.521 473 L N -1.361 120.051 121.223 0.316 0.000 2.240 473 L HA -0.118 4.227 4.340 0.010 0.000 0.211 473 L C 2.193 179.170 176.870 0.178 0.000 1.106 473 L CA 0.338 55.312 54.840 0.224 0.000 0.793 473 L CB -0.525 41.618 42.059 0.141 0.000 0.927 473 L HN -0.053 nan 8.230 nan 0.000 0.446 474 V N -0.304 119.692 119.914 0.136 0.000 2.379 474 V HA -0.228 3.897 4.120 0.010 0.000 0.245 474 V C 2.251 178.396 176.094 0.085 0.000 1.044 474 V CA 1.271 63.618 62.300 0.079 0.000 1.036 474 V CB -0.105 31.737 31.823 0.032 0.000 0.664 474 V HN 0.271 nan 8.190 nan 0.000 0.453 475 L N -0.594 120.694 121.223 0.108 0.000 2.023 475 L HA 0.058 4.404 4.340 0.010 0.000 0.205 475 L C 1.044 177.915 176.870 0.002 0.000 1.073 475 L CA 1.766 56.611 54.840 0.009 0.000 0.745 475 L CB -0.486 41.502 42.059 -0.118 0.000 0.900 475 L HN 0.252 nan 8.230 nan 0.000 0.435 476 F N 0.514 120.547 119.950 0.138 0.000 2.626 476 F HA 0.262 4.795 4.527 0.009 0.000 0.353 476 F C 0.788 176.651 175.800 0.105 0.000 1.230 476 F CA -0.086 58.005 58.000 0.152 0.000 1.298 476 F CB -0.392 38.719 39.000 0.187 0.000 1.670 476 F HN -0.077 nan 8.300 nan 0.000 0.633 477 S N 0.372 116.169 115.700 0.161 0.000 2.438 477 S HA 0.220 4.696 4.470 0.010 0.000 0.293 477 S C 1.204 175.861 174.600 0.095 0.000 1.141 477 S CA -0.547 57.723 58.200 0.117 0.000 1.080 477 S CB 1.004 64.248 63.200 0.073 0.000 0.978 477 S HN 0.436 nan 8.310 nan 0.000 0.479 478 S N 3.068 118.823 115.700 0.093 0.000 2.481 478 S HA -0.008 4.468 4.470 0.010 0.000 0.231 478 S C 0.329 174.958 174.600 0.048 0.000 0.996 478 S CA 0.593 58.836 58.200 0.071 0.000 0.942 478 S CB -0.101 63.138 63.200 0.066 0.000 0.768 478 S HN 0.745 nan 8.310 nan 0.000 0.520 479 D N 1.927 122.352 120.400 0.042 0.000 3.072 479 D HA 0.218 4.863 4.640 0.010 0.000 0.250 479 D C -0.717 175.600 176.300 0.028 0.000 1.304 479 D CA 0.137 54.155 54.000 0.031 0.000 0.861 479 D CB 0.400 41.216 40.800 0.026 0.000 1.062 479 D HN 0.080 nan 8.370 nan 0.000 0.481 480 V N 1.987 121.919 119.914 0.029 0.000 2.417 480 V HA 0.134 4.260 4.120 0.010 0.000 0.291 480 V C 0.466 176.572 176.094 0.019 0.000 1.024 480 V CA -1.000 61.315 62.300 0.025 0.000 0.861 480 V CB 2.045 33.883 31.823 0.025 0.000 0.985 480 V HN 0.083 nan 8.190 nan 0.000 0.436 481 K N 4.144 124.554 120.400 0.017 0.000 2.237 481 K HA 0.296 4.622 4.320 0.010 0.000 0.270 481 K C 0.069 176.675 176.600 0.009 0.000 1.015 481 K CA -0.403 55.891 56.287 0.013 0.000 0.949 481 K CB 0.209 32.717 32.500 0.013 0.000 0.976 481 K HN 0.692 nan 8.250 nan 0.000 0.472 482 N N 0.480 119.184 118.700 0.006 0.000 2.783 482 N HA -0.172 4.574 4.740 0.010 0.000 0.247 482 N C -0.877 174.630 175.510 -0.004 0.000 1.089 482 N CA 0.514 53.565 53.050 0.001 0.000 0.690 482 N CB -1.322 37.165 38.487 0.001 0.000 0.991 482 N HN 0.547 nan 8.380 nan 0.000 0.552 483 L N 0.548 121.769 121.223 -0.003 0.000 2.305 483 L HA 0.179 4.525 4.340 0.010 0.000 0.281 483 L C 1.863 178.726 176.870 -0.011 0.000 1.085 483 L CA -0.250 54.583 54.840 -0.011 0.000 0.813 483 L CB 1.267 43.324 42.059 -0.003 0.000 1.157 483 L HN 0.113 nan 8.230 nan 0.000 0.436 484 E N 2.295 122.482 120.200 -0.021 0.000 2.008 484 E HA -0.153 4.202 4.350 0.010 0.000 0.191 484 E C 0.613 177.206 176.600 -0.012 0.000 0.986 484 E CA 1.016 57.405 56.400 -0.018 0.000 0.807 484 E CB 0.207 29.891 29.700 -0.027 0.000 0.766 484 E HN 0.533 nan 8.360 nan 0.000 0.450 485 N N 1.605 120.296 118.700 -0.015 0.000 3.331 485 N HA -0.026 4.720 4.740 0.010 0.000 0.303 485 N C 0.895 176.414 175.510 0.015 0.000 1.326 485 N CA -0.056 52.993 53.050 -0.001 0.000 1.207 485 N CB -0.005 38.480 38.487 -0.003 0.000 1.477 485 N HN 0.091 nan 8.380 nan 0.000 0.541 486 L N 1.352 122.584 121.223 0.015 0.000 2.131 486 L HA -0.094 4.252 4.340 0.010 0.000 0.210 486 L C 2.250 179.139 176.870 0.032 0.000 1.092 486 L CA 1.708 56.564 54.840 0.027 0.000 0.759 486 L CB -0.406 41.664 42.059 0.020 0.000 0.903 486 L HN 0.492 nan 8.230 nan 0.000 0.435 487 Q N -1.152 118.660 119.800 0.019 0.000 2.096 487 Q HA -0.263 4.083 4.340 0.010 0.000 0.204 487 Q C 2.178 178.183 176.000 0.009 0.000 0.982 487 Q CA 2.172 57.981 55.803 0.010 0.000 0.850 487 Q CB -0.251 28.488 28.738 0.001 0.000 0.901 487 Q HN 0.493 nan 8.270 nan 0.000 0.422 488 L N -0.342 120.895 121.223 0.023 0.000 2.072 488 L HA -0.093 4.252 4.340 0.010 0.000 0.205 488 L C 2.103 179.020 176.870 0.078 0.000 1.079 488 L CA 1.267 56.123 54.840 0.026 0.000 0.752 488 L CB -0.459 41.636 42.059 0.060 0.000 0.906 488 L HN 0.102 nan 8.230 nan 0.000 0.436 489 V N -0.118 119.892 119.914 0.159 0.000 2.343 489 V HA -0.260 3.866 4.120 0.010 0.000 0.247 489 V C 2.474 178.676 176.094 0.180 0.000 1.051 489 V CA 2.016 64.495 62.300 0.297 0.000 1.036 489 V CB -0.652 31.305 31.823 0.222 0.000 0.654 489 V HN 0.496 nan 8.190 nan 0.000 0.451 490 E N 0.362 120.616 120.200 0.090 0.000 2.106 490 E HA -0.113 4.243 4.350 0.010 0.000 0.192 490 E C 2.344 178.947 176.600 0.004 0.000 0.984 490 E CA 1.156 57.587 56.400 0.052 0.000 0.806 490 E CB -0.470 29.251 29.700 0.034 0.000 0.750 490 E HN 0.642 nan 8.360 nan 0.000 0.458 491 G N 1.489 110.271 108.800 -0.031 0.000 2.459 491 G HA2 -0.258 3.707 3.960 0.010 0.000 0.217 491 G HA3 -0.258 3.707 3.960 0.010 0.000 0.217 491 G C 1.793 176.592 174.900 -0.168 0.000 1.183 491 G CA 0.941 45.985 45.100 -0.093 0.000 0.776 491 G HN 0.118 nan 8.290 nan 0.000 0.552 492 V N 0.795 120.558 119.914 -0.252 0.000 2.287 492 V HA -0.284 3.842 4.120 0.010 0.000 0.248 492 V C 2.789 178.742 176.094 -0.236 0.000 1.053 492 V CA 2.430 64.472 62.300 -0.429 0.000 1.027 492 V CB -0.677 30.679 31.823 -0.779 0.000 0.646 492 V HN 0.552 nan 8.190 nan 0.000 0.447 493 Q N -0.012 119.740 119.800 -0.081 0.000 2.077 493 Q HA -0.320 4.025 4.340 0.010 0.000 0.206 493 Q C 2.343 178.354 176.000 0.018 0.000 0.989 493 Q CA 2.509 58.334 55.803 0.036 0.000 0.853 493 Q CB -0.207 28.598 28.738 0.111 0.000 0.907 493 Q HN 0.779 nan 8.270 nan 0.000 0.418 494 E N -0.320 119.877 120.200 -0.006 0.000 2.106 494 E HA -0.249 4.107 4.350 0.010 0.000 0.192 494 E C 2.039 178.628 176.600 -0.019 0.000 0.984 494 E CA 1.122 57.523 56.400 0.002 0.000 0.806 494 E CB 0.023 29.718 29.700 -0.008 0.000 0.750 494 E HN 0.410 nan 8.360 nan 0.000 0.458 495 Q N -0.166 119.590 119.800 -0.073 0.000 2.119 495 Q HA -0.109 4.236 4.340 0.010 0.000 0.201 495 Q C 2.050 178.013 176.000 -0.062 0.000 0.972 495 Q CA 1.423 57.171 55.803 -0.091 0.000 0.847 495 Q CB 0.256 28.889 28.738 -0.176 0.000 0.903 495 Q HN 0.185 nan 8.270 nan 0.000 0.433 496 V N 1.085 120.964 119.914 -0.058 0.000 2.379 496 V HA -0.219 3.907 4.120 0.010 0.000 0.245 496 V C 2.015 178.152 176.094 0.071 0.000 1.044 496 V CA 1.594 63.886 62.300 -0.013 0.000 1.036 496 V CB -0.646 31.180 31.823 0.004 0.000 0.664 496 V HN 0.447 nan 8.190 nan 0.000 0.453 497 N N 0.626 119.387 118.700 0.102 0.000 2.069 497 N HA -0.185 4.561 4.740 0.010 0.000 0.191 497 N C 1.925 177.530 175.510 0.158 0.000 1.031 497 N CA 1.861 55.033 53.050 0.203 0.000 0.852 497 N CB -0.278 38.326 38.487 0.195 0.000 1.018 497 N HN 0.494 nan 8.380 nan 0.000 0.423 498 A N 0.876 123.729 122.820 0.056 0.000 1.902 498 A HA 0.013 4.339 4.320 0.010 0.000 0.217 498 A C 2.372 179.955 177.584 -0.000 0.000 1.181 498 A CA 1.955 53.989 52.037 -0.006 0.000 0.623 498 A CB -0.782 18.209 19.000 -0.016 0.000 0.818 498 A HN 0.350 nan 8.150 nan 0.000 0.443 499 A N -0.692 122.143 122.820 0.026 0.000 1.930 499 A HA 0.014 4.340 4.320 0.010 0.000 0.217 499 A C 2.121 179.764 177.584 0.098 0.000 1.175 499 A CA 1.667 53.729 52.037 0.042 0.000 0.627 499 A CB -0.546 18.463 19.000 0.016 0.000 0.815 499 A HN 0.641 nan 8.150 nan 0.000 0.443 500 L N -0.675 120.629 121.223 0.136 0.000 2.027 500 L HA -0.093 4.253 4.340 0.010 0.000 0.206 500 L C 2.236 179.253 176.870 0.245 0.000 1.074 500 L CA 2.037 57.026 54.840 0.248 0.000 0.745 500 L CB -0.634 41.636 42.059 0.352 0.000 0.898 500 L HN 0.351 nan 8.230 nan 0.000 0.433 501 L N -0.280 120.922 121.223 -0.035 0.000 2.017 501 L HA -0.219 4.127 4.340 0.010 0.000 0.208 501 L C 2.240 179.023 176.870 -0.144 0.000 1.073 501 L CA 2.173 56.730 54.840 -0.472 0.000 0.745 501 L CB -1.277 40.207 42.059 -0.958 0.000 0.894 501 L HN 0.448 nan 8.230 nan 0.000 0.432 502 D N -1.620 118.745 120.400 -0.058 0.000 2.123 502 D HA -0.301 4.345 4.640 0.010 0.000 0.196 502 D C 2.140 178.479 176.300 0.064 0.000 0.992 502 D CA 1.594 55.591 54.000 -0.006 0.000 0.833 502 D CB -0.209 40.600 40.800 0.015 0.000 0.954 502 D HN 0.567 nan 8.370 nan 0.000 0.455 503 Y N 1.031 121.345 120.300 0.023 0.000 2.184 503 Y HA -0.193 4.362 4.550 0.009 0.000 0.290 503 Y C 2.562 178.542 175.900 0.133 0.000 1.129 503 Y CA 2.822 60.962 58.100 0.067 0.000 1.144 503 Y CB -0.687 37.824 38.460 0.086 0.000 0.995 503 Y HN 0.069 nan 8.280 nan 0.000 0.513 504 T N -2.062 112.670 114.554 0.298 0.000 2.708 504 T HA -0.238 4.117 4.350 0.010 0.000 0.266 504 T C 1.952 176.745 174.700 0.155 0.000 1.037 504 T CA 1.669 63.946 62.100 0.294 0.000 1.146 504 T CB -1.362 67.722 68.868 0.361 0.000 0.865 504 T HN 0.301 nan 8.240 nan 0.000 0.435 505 V N -0.009 119.942 119.914 0.062 0.000 3.041 505 V HA 0.049 4.174 4.120 0.010 0.000 0.260 505 V C 2.435 178.506 176.094 -0.039 0.000 1.105 505 V CA 1.089 63.402 62.300 0.022 0.000 1.125 505 V CB -1.127 30.692 31.823 -0.006 0.000 0.730 505 V HN 0.746 nan 8.190 nan 0.000 0.479 506 C N 1.173 120.418 119.300 -0.092 0.000 2.467 506 C HA 0.066 4.532 4.460 0.010 0.000 0.279 506 C C 2.406 177.257 174.990 -0.232 0.000 1.347 506 C CA 1.177 60.112 59.018 -0.139 0.000 1.748 506 C CB -1.295 26.366 27.740 -0.132 0.000 1.977 506 C HN 0.728 nan 8.230 nan 0.000 0.501 507 N N -1.365 117.119 118.700 -0.361 0.000 2.322 507 N HA 0.080 4.826 4.740 0.010 0.000 0.181 507 N C -0.484 174.598 175.510 -0.713 0.000 1.088 507 N CA 0.588 53.289 53.050 -0.583 0.000 0.885 507 N CB 0.459 38.398 38.487 -0.913 0.000 1.013 507 N HN 0.538 nan 8.380 nan 0.000 0.472 508 Y N 0.444 120.673 120.300 -0.119 0.000 2.501 508 Y HA 0.298 4.854 4.550 0.010 0.000 0.331 508 Y C -1.782 174.104 175.900 -0.024 0.000 0.950 508 Y CA -1.509 56.565 58.100 -0.043 0.000 1.120 508 Y CB 1.058 39.520 38.460 0.003 0.000 1.154 508 Y HN -0.030 nan 8.280 nan 0.000 0.630 509 P HA -0.214 nan 4.420 nan 0.000 0.216 509 P C 0.944 178.272 177.300 0.046 0.000 1.150 509 P CA 1.546 64.663 63.100 0.029 0.000 0.837 509 P CB 0.575 32.266 31.700 -0.015 0.000 0.786 510 Q N -0.389 119.440 119.800 0.049 0.000 2.291 510 Q HA -0.095 4.251 4.340 0.010 0.000 0.206 510 Q C 1.188 177.227 176.000 0.064 0.000 0.976 510 Q CA 0.890 56.722 55.803 0.047 0.000 0.875 510 Q CB -1.176 27.588 28.738 0.042 0.000 0.927 510 Q HN 0.362 nan 8.270 nan 0.000 0.450 511 Q N 0.879 120.737 119.800 0.097 0.000 2.381 511 Q HA 0.070 4.416 4.340 0.010 0.000 0.243 511 Q C 0.444 176.492 176.000 0.081 0.000 1.154 511 Q CA 0.200 56.060 55.803 0.095 0.000 0.899 511 Q CB 0.291 29.108 28.738 0.132 0.000 1.396 511 Q HN 0.173 nan 8.270 nan 0.000 0.485 512 T N 2.219 116.808 114.554 0.059 0.000 2.597 512 T HA -0.206 4.150 4.350 0.010 0.000 0.267 512 T C 0.295 175.037 174.700 0.071 0.000 1.053 512 T CA 1.738 63.871 62.100 0.054 0.000 1.165 512 T CB -0.032 68.861 68.868 0.040 0.000 0.863 512 T HN 0.444 nan 8.240 nan 0.000 0.427 513 E N 0.232 120.476 120.200 0.074 0.000 3.352 513 E HA 0.293 4.649 4.350 0.010 0.000 0.254 513 E C 0.525 177.182 176.600 0.096 0.000 1.229 513 E CA -0.290 56.172 56.400 0.104 0.000 0.949 513 E CB 0.525 30.280 29.700 0.093 0.000 1.373 513 E HN 0.381 nan 8.360 nan 0.000 0.392 514 K N 2.157 122.624 120.400 0.112 0.000 2.186 514 K HA 0.000 4.326 4.320 0.010 0.000 0.202 514 K C 1.451 178.114 176.600 0.106 0.000 1.052 514 K CA 0.695 57.026 56.287 0.073 0.000 0.965 514 K CB -0.205 32.324 32.500 0.048 0.000 0.746 514 K HN 0.290 nan 8.250 nan 0.000 0.457 515 F N 1.783 121.757 119.950 0.040 0.000 2.095 515 F HA -0.001 4.532 4.527 0.010 0.000 0.298 515 F C 2.013 177.830 175.800 0.029 0.000 1.104 515 F CA 2.150 60.181 58.000 0.051 0.000 1.232 515 F CB -0.774 38.263 39.000 0.061 0.000 0.987 515 F HN 0.125 nan 8.300 nan 0.000 0.475 516 G N -0.601 108.228 108.800 0.048 0.000 2.421 516 G HA2 -0.271 3.695 3.960 0.010 0.000 0.216 516 G HA3 -0.271 3.695 3.960 0.010 0.000 0.216 516 G C 1.439 176.262 174.900 -0.129 0.000 1.171 516 G CA 0.764 45.822 45.100 -0.070 0.000 0.775 516 G HN 0.320 nan 8.290 nan 0.000 0.543 517 Q N 0.217 119.974 119.800 -0.071 0.000 2.077 517 Q HA -0.025 4.320 4.340 0.010 0.000 0.206 517 Q C 2.723 178.637 176.000 -0.144 0.000 0.989 517 Q CA 0.970 56.721 55.803 -0.087 0.000 0.853 517 Q CB -0.612 28.092 28.738 -0.057 0.000 0.907 517 Q HN 0.545 nan 8.270 nan 0.000 0.418 518 L N -0.605 120.515 121.223 -0.171 0.000 1.994 518 L HA -0.195 4.151 4.340 0.010 0.000 0.208 518 L C 2.259 178.985 176.870 -0.240 0.000 1.071 518 L CA 1.048 55.760 54.840 -0.213 0.000 0.745 518 L CB -0.605 41.365 42.059 -0.149 0.000 0.892 518 L HN 0.251 nan 8.230 nan 0.000 0.431 519 L N -0.359 120.667 121.223 -0.329 0.000 2.131 519 L HA -0.220 4.126 4.340 0.010 0.000 0.210 519 L C 2.425 179.191 176.870 -0.173 0.000 1.092 519 L CA 1.109 55.781 54.840 -0.280 0.000 0.759 519 L CB -0.464 41.364 42.059 -0.386 0.000 0.903 519 L HN 0.338 nan 8.230 nan 0.000 0.435 520 L N -0.589 120.541 121.223 -0.155 0.000 2.549 520 L HA -0.154 4.192 4.340 0.010 0.000 0.229 520 L C 2.465 179.274 176.870 -0.101 0.000 1.158 520 L CA 0.317 55.093 54.840 -0.106 0.000 0.842 520 L CB -0.336 41.671 42.059 -0.086 0.000 0.952 520 L HN 0.179 nan 8.230 nan 0.000 0.452 521 R N -0.176 120.248 120.500 -0.127 0.000 2.173 521 R HA 0.065 4.411 4.340 0.010 0.000 0.208 521 R C 2.047 178.289 176.300 -0.097 0.000 1.035 521 R CA 0.716 56.742 56.100 -0.124 0.000 1.004 521 R CB -0.340 29.852 30.300 -0.180 0.000 0.917 521 R HN 0.235 nan 8.270 nan 0.000 0.462 522 L N 0.581 121.750 121.223 -0.090 0.000 2.012 522 L HA -0.135 4.211 4.340 0.010 0.000 0.210 522 L C -0.647 176.192 176.870 -0.051 0.000 1.073 522 L CA 1.617 56.420 54.840 -0.062 0.000 0.748 522 L CB -1.423 40.606 42.059 -0.051 0.000 0.891 522 L HN 0.125 nan 8.230 nan 0.000 0.431 523 P HA -0.146 nan 4.420 nan 0.000 0.218 523 P C 1.243 178.517 177.300 -0.044 0.000 1.149 523 P CA 1.192 64.268 63.100 -0.041 0.000 0.817 523 P CB 0.053 31.730 31.700 -0.038 0.000 0.785 524 E N -0.812 119.358 120.200 -0.050 0.000 2.106 524 E HA -0.135 4.221 4.350 0.010 0.000 0.192 524 E C 1.820 178.391 176.600 -0.048 0.000 0.984 524 E CA 0.636 57.007 56.400 -0.049 0.000 0.806 524 E CB -0.672 28.994 29.700 -0.055 0.000 0.750 524 E HN 0.117 nan 8.360 nan 0.000 0.458 525 L N 1.236 122.429 121.223 -0.050 0.000 2.141 525 L HA -0.130 4.216 4.340 0.010 0.000 0.209 525 L C 2.326 179.163 176.870 -0.056 0.000 1.094 525 L CA 1.539 56.352 54.840 -0.046 0.000 0.763 525 L CB -0.249 41.787 42.059 -0.039 0.000 0.908 525 L HN -0.091 nan 8.230 nan 0.000 0.437 526 R N -0.722 119.745 120.500 -0.053 0.000 2.070 526 R HA -0.146 4.200 4.340 0.010 0.000 0.233 526 R C 2.248 178.514 176.300 -0.057 0.000 1.137 526 R CA 1.671 57.736 56.100 -0.057 0.000 0.945 526 R CB -0.522 29.753 30.300 -0.043 0.000 0.845 526 R HN 0.464 nan 8.270 nan 0.000 0.430 527 A N 0.669 123.462 122.820 -0.046 0.000 1.877 527 A HA -0.145 4.181 4.320 0.010 0.000 0.216 527 A C 2.218 179.776 177.584 -0.044 0.000 1.186 527 A CA 1.647 53.661 52.037 -0.040 0.000 0.620 527 A CB -0.656 18.324 19.000 -0.034 0.000 0.822 527 A HN 0.377 nan 8.150 nan 0.000 0.443 528 I N -0.306 120.235 120.570 -0.049 0.000 2.264 528 I HA -0.241 3.935 4.170 0.010 0.000 0.248 528 I C 2.843 178.923 176.117 -0.062 0.000 1.111 528 I CA 1.518 62.786 61.300 -0.053 0.000 1.382 528 I CB -0.346 37.623 38.000 -0.050 0.000 1.060 528 I HN 0.471 nan 8.210 nan 0.000 0.418 529 S N 0.987 116.638 115.700 -0.082 0.000 2.359 529 S HA -0.201 4.275 4.470 0.010 0.000 0.224 529 S C 2.149 176.679 174.600 -0.117 0.000 1.035 529 S CA 1.387 59.509 58.200 -0.129 0.000 1.018 529 S CB -0.038 63.063 63.200 -0.165 0.000 0.876 529 S HN 0.243 nan 8.310 nan 0.000 0.448 530 K N 1.085 121.439 120.400 -0.076 0.000 2.057 530 K HA 0.011 4.337 4.320 0.010 0.000 0.206 530 K C 2.413 179.016 176.600 0.005 0.000 1.050 530 K CA 1.365 57.628 56.287 -0.040 0.000 0.935 530 K CB -0.788 31.697 32.500 -0.026 0.000 0.715 530 K HN 0.616 nan 8.250 nan 0.000 0.439 531 Q N 0.102 119.904 119.800 0.003 0.000 2.170 531 Q HA -0.070 4.276 4.340 0.010 0.000 0.203 531 Q C 2.048 178.098 176.000 0.083 0.000 0.976 531 Q CA 1.390 57.213 55.803 0.033 0.000 0.858 531 Q CB -0.178 28.558 28.738 -0.003 0.000 0.907 531 Q HN 0.312 nan 8.270 nan 0.000 0.433 532 A N 1.350 124.201 122.820 0.052 0.000 1.897 532 A HA -0.196 4.129 4.320 0.010 0.000 0.215 532 A C 1.822 179.521 177.584 0.192 0.000 1.181 532 A CA 1.249 53.356 52.037 0.116 0.000 0.620 532 A CB -0.266 18.752 19.000 0.029 0.000 0.821 532 A HN 0.306 nan 8.150 nan 0.000 0.443 533 E N -0.014 120.248 120.200 0.104 0.000 2.072 533 E HA -0.177 4.179 4.350 0.010 0.000 0.191 533 E C 1.394 178.135 176.600 0.235 0.000 0.985 533 E CA 1.099 57.593 56.400 0.156 0.000 0.801 533 E CB -0.215 29.531 29.700 0.076 0.000 0.750 533 E HN 0.497 nan 8.360 nan 0.000 0.452 534 D N 0.147 120.672 120.400 0.207 0.000 2.123 534 D HA -0.181 4.465 4.640 0.010 0.000 0.196 534 D C 1.707 178.209 176.300 0.338 0.000 0.992 534 D CA 0.988 55.138 54.000 0.250 0.000 0.833 534 D CB -0.286 40.617 40.800 0.173 0.000 0.954 534 D HN 0.197 nan 8.370 nan 0.000 0.455 535 Y N 0.897 121.326 120.300 0.215 0.000 2.220 535 Y HA -0.104 4.452 4.550 0.010 0.000 0.291 535 Y C 2.126 178.224 175.900 0.331 0.000 1.129 535 Y CA 0.777 59.037 58.100 0.267 0.000 1.161 535 Y CB -0.373 38.225 38.460 0.230 0.000 0.997 535 Y HN -0.092 nan 8.280 nan 0.000 0.522 536 L N -0.723 120.692 121.223 0.320 0.000 2.046 536 L HA -0.195 4.151 4.340 0.010 0.000 0.208 536 L C 2.203 179.202 176.870 0.215 0.000 1.077 536 L CA 1.875 56.870 54.840 0.258 0.000 0.747 536 L CB -1.202 41.040 42.059 0.305 0.000 0.896 536 L HN 0.372 nan 8.230 nan 0.000 0.432 537 Y N -1.196 119.185 120.300 0.134 0.000 2.163 537 Y HA -0.317 4.239 4.550 0.010 0.000 0.288 537 Y C 2.529 178.514 175.900 0.141 0.000 1.136 537 Y CA 1.938 60.116 58.100 0.130 0.000 1.147 537 Y CB -0.865 37.669 38.460 0.124 0.000 0.987 537 Y HN 0.417 nan 8.280 nan 0.000 0.509 538 Y N 1.401 121.659 120.300 -0.070 0.000 2.097 538 Y HA -0.235 4.321 4.550 0.009 0.000 0.282 538 Y C 2.117 177.864 175.900 -0.256 0.000 1.152 538 Y CA 2.348 60.330 58.100 -0.196 0.000 1.136 538 Y CB -0.559 37.839 38.460 -0.103 0.000 0.975 538 Y HN -0.066 nan 8.280 nan 0.000 0.498 539 K N -0.528 119.541 120.400 -0.553 0.000 2.152 539 K HA -0.236 4.089 4.320 0.010 0.000 0.206 539 K C 2.025 178.430 176.600 -0.325 0.000 1.048 539 K CA 1.860 57.763 56.287 -0.640 0.000 0.933 539 K CB -0.829 31.331 32.500 -0.566 0.000 0.721 539 K HN 0.580 nan 8.250 nan 0.000 0.447 540 H N 0.844 119.754 119.070 -0.268 0.000 2.372 540 H HA 0.023 4.584 4.556 0.009 0.000 0.301 540 H C 1.842 177.034 175.328 -0.226 0.000 1.065 540 H CA 1.162 57.110 56.048 -0.168 0.000 1.364 540 H CB -0.100 29.610 29.762 -0.086 0.000 1.406 540 H HN -0.155 nan 8.280 nan 0.000 0.521 541 V N 1.784 121.389 119.914 -0.514 0.000 2.324 541 V HA -0.275 3.851 4.120 0.010 0.000 0.250 541 V C 0.932 176.794 176.094 -0.385 0.000 1.060 541 V CA 2.095 64.092 62.300 -0.504 0.000 1.042 541 V CB -0.542 30.993 31.823 -0.479 0.000 0.650 541 V HN 0.724 nan 8.190 nan 0.000 0.450 542 N N 0.120 118.587 118.700 -0.390 0.000 2.671 542 N HA 0.259 5.005 4.740 0.010 0.000 0.303 542 N C 0.956 176.320 175.510 -0.243 0.000 1.351 542 N CA 0.684 53.562 53.050 -0.287 0.000 0.991 542 N CB 0.781 39.104 38.487 -0.274 0.000 1.307 542 N HN 0.481 nan 8.380 nan 0.000 0.512 543 G N 0.960 109.620 108.800 -0.233 0.000 2.221 543 G HA2 -0.274 3.692 3.960 0.010 0.000 0.265 543 G HA3 -0.274 3.692 3.960 0.010 0.000 0.265 543 G C 0.030 174.886 174.900 -0.074 0.000 1.041 543 G CA 0.348 45.372 45.100 -0.127 0.000 0.807 543 G HN 0.438 nan 8.290 nan 0.000 0.502 544 D N -1.152 119.199 120.400 -0.082 0.000 2.369 544 D HA 0.307 4.952 4.640 0.010 0.000 0.211 544 D C 1.087 177.490 176.300 0.171 0.000 1.077 544 D CA 0.446 54.431 54.000 -0.026 0.000 0.842 544 D CB 0.696 41.380 40.800 -0.193 0.000 0.947 544 D HN 0.367 nan 8.370 nan 0.000 0.509 545 V N 0.579 120.604 119.914 0.184 0.000 2.769 545 V HA 0.303 4.429 4.120 0.010 0.000 0.312 545 V C -1.275 174.904 176.094 0.142 0.000 1.058 545 V CA -1.401 61.008 62.300 0.182 0.000 0.952 545 V CB 1.566 33.490 31.823 0.169 0.000 1.019 545 V HN -0.155 nan 8.190 nan 0.000 0.445 546 P HA -0.107 nan 4.420 nan 0.000 0.213 546 P C 0.243 177.694 177.300 0.251 0.000 1.170 546 P CA 1.996 65.171 63.100 0.127 0.000 0.902 546 P CB 0.196 31.948 31.700 0.088 0.000 0.789 547 Y N -4.607 115.720 120.300 0.045 0.000 2.349 547 Y HA -0.014 4.542 4.550 0.009 0.000 0.087 547 Y C -1.245 174.655 175.900 -0.000 0.000 1.007 547 Y CA 0.013 58.146 58.100 0.055 0.000 1.773 547 Y CB -0.384 38.103 38.460 0.045 0.000 1.102 547 Y HN -0.306 nan 8.280 nan 0.000 0.188 548 N N 2.631 121.195 118.700 -0.228 0.000 2.467 548 N HA -0.238 4.508 4.740 0.010 0.000 0.294 548 N C -0.213 174.993 175.510 -0.506 0.000 1.361 548 N CA 1.050 53.932 53.050 -0.279 0.000 0.665 548 N CB -1.053 37.337 38.487 -0.162 0.000 0.939 548 N HN 0.675 nan 8.380 nan 0.000 0.520 549 N N 1.295 119.748 118.700 -0.411 0.000 2.381 549 N HA -0.095 4.651 4.740 0.010 0.000 0.182 549 N C 1.228 176.590 175.510 -0.247 0.000 1.025 549 N CA 0.530 53.371 53.050 -0.348 0.000 0.888 549 N CB 0.099 38.562 38.487 -0.039 0.000 0.965 549 N HN 0.541 nan 8.380 nan 0.000 0.438 550 L N 0.615 121.715 121.223 -0.204 0.000 2.131 550 L HA -0.032 4.314 4.340 0.010 0.000 0.206 550 L C 2.366 179.033 176.870 -0.338 0.000 1.087 550 L CA 0.437 55.164 54.840 -0.188 0.000 0.767 550 L CB -0.196 41.827 42.059 -0.059 0.000 0.917 550 L HN 0.287 nan 8.230 nan 0.000 0.441 551 L N -0.665 120.362 121.223 -0.326 0.000 1.994 551 L HA -0.269 4.076 4.340 0.010 0.000 0.208 551 L C 2.500 179.087 176.870 -0.471 0.000 1.071 551 L CA 1.332 55.941 54.840 -0.384 0.000 0.745 551 L CB -0.156 41.773 42.059 -0.217 0.000 0.892 551 L HN 0.202 nan 8.230 nan 0.000 0.431 552 I N 0.047 120.350 120.570 -0.446 0.000 2.226 552 I HA -0.300 3.875 4.170 0.010 0.000 0.245 552 I C 2.499 178.440 176.117 -0.293 0.000 1.100 552 I CA 1.316 62.346 61.300 -0.451 0.000 1.374 552 I CB -0.423 37.266 38.000 -0.519 0.000 1.057 552 I HN 0.276 nan 8.210 nan 0.000 0.413 553 E N -0.069 119.979 120.200 -0.253 0.000 2.058 553 E HA -0.258 4.098 4.350 0.010 0.000 0.194 553 E C 2.216 178.676 176.600 -0.232 0.000 0.997 553 E CA 1.418 57.725 56.400 -0.154 0.000 0.801 553 E CB 0.036 29.647 29.700 -0.150 0.000 0.746 553 E HN 0.274 nan 8.360 nan 0.000 0.450 554 M N 0.040 119.337 119.600 -0.505 0.000 2.200 554 M HA -0.096 4.390 4.480 0.010 0.000 0.265 554 M C 2.399 178.425 176.300 -0.458 0.000 1.066 554 M CA 0.728 55.577 55.300 -0.753 0.000 1.127 554 M CB -0.744 30.764 32.600 -1.820 0.000 1.379 554 M HN 0.215 nan 8.290 nan 0.000 0.420 555 L N -0.099 120.885 121.223 -0.399 0.000 2.141 555 L HA -0.152 4.194 4.340 0.010 0.000 0.209 555 L C 2.318 179.115 176.870 -0.123 0.000 1.094 555 L CA 1.762 56.568 54.840 -0.057 0.000 0.763 555 L CB -0.710 41.276 42.059 -0.123 0.000 0.908 555 L HN 0.293 nan 8.230 nan 0.000 0.437 556 H N -1.246 117.790 119.070 -0.056 0.000 2.551 556 H HA 0.270 4.832 4.556 0.010 0.000 0.266 556 H C 1.954 177.265 175.328 -0.028 0.000 0.977 556 H CA 0.664 56.694 56.048 -0.030 0.000 1.163 556 H CB 0.124 29.882 29.762 -0.007 0.000 1.381 556 H HN 0.425 nan 8.280 nan 0.000 0.581 557 A N 0.320 123.178 122.820 0.062 0.000 2.123 557 A HA -0.048 4.278 4.320 0.010 0.000 0.214 557 A C 2.264 179.892 177.584 0.073 0.000 1.152 557 A CA 0.735 52.802 52.037 0.049 0.000 0.728 557 A CB 0.118 19.125 19.000 0.011 0.000 0.814 557 A HN 0.072 nan 8.150 nan 0.000 0.464 558 K N 0.261 120.712 120.400 0.084 0.000 2.005 558 K HA 0.105 4.431 4.320 0.010 0.000 0.206 558 K C 1.719 178.335 176.600 0.027 0.000 1.044 558 K CA 1.248 57.577 56.287 0.070 0.000 0.942 558 K CB -0.680 31.864 32.500 0.072 0.000 0.727 558 K HN 0.449 nan 8.250 nan 0.000 0.439 559 R N 0.000 120.503 120.500 0.005 0.000 2.786 559 R HA 0.000 4.346 4.340 0.010 0.000 0.208 559 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 559 R CB 0.000 30.308 30.300 0.013 0.000 0.687 559 R HN 0.000 nan 8.270 nan 0.000 0.535