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 3cx6_1_B DATA FIRST_RESID 307 DATA SEQUENCE LIIGPEEXXX XXXXXXESDI IFQDLEKLKS HPAYLVVFLR YILSQADPGP DATA SEQUENCE LLFYLCSEVY QQTNPKXSRS LGKDIWNIFL EKNAPLRVKI PEMLQAEIDL DATA SEQUENCE RXRNNEDPRN VLCEAQEAVM LEIQEQINDY RSKRTLGLGS LYGENDLLGL DATA SEQUENCE DGDPLRERQM AEKQLAALGD ILSKYEEDRS APMDFAVNTF MSHAGI 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 307 L HA 0.000 nan 4.340 nan 0.000 0.249 307 L C 0.000 176.869 176.870 -0.002 0.000 1.165 307 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 307 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 308 I N 1.563 122.132 120.570 -0.002 0.000 6.772 308 I HA -0.147 4.022 4.170 -0.001 0.000 0.126 308 I C 0.394 176.509 176.117 -0.002 0.000 1.830 308 I CA -0.136 61.163 61.300 -0.002 0.000 2.037 308 I CB -0.296 37.703 38.000 -0.002 0.000 3.542 308 I HN 0.581 nan 8.210 nan 0.000 0.169 309 I N 3.072 123.641 120.570 -0.002 0.000 3.003 309 I HA 0.398 4.567 4.170 -0.001 0.000 0.294 309 I C 1.113 177.229 176.117 -0.002 0.000 1.237 309 I CA 0.462 61.761 61.300 -0.002 0.000 1.417 309 I CB 0.332 38.332 38.000 -0.001 0.000 1.340 309 I HN 0.535 nan 8.210 nan 0.000 0.594 310 G N 3.964 112.762 108.800 -0.002 0.000 2.425 310 G HA2 0.532 4.491 3.960 -0.001 0.000 0.302 310 G HA3 0.532 4.491 3.960 -0.001 0.000 0.302 310 G C -1.343 173.556 174.900 -0.002 0.000 1.159 310 G CA -1.147 43.952 45.100 -0.002 0.000 0.865 310 G HN 0.725 nan 8.290 nan 0.000 0.515 311 P HA 0.051 nan 4.420 nan 0.000 0.227 311 P C 0.558 177.858 177.300 -0.001 0.000 1.161 311 P CA 0.998 64.097 63.100 -0.001 0.000 0.788 311 P CB 0.879 32.578 31.700 -0.001 0.000 0.822 312 E N -0.810 119.389 120.200 -0.002 0.000 2.538 312 E HA 0.078 4.427 4.350 -0.001 0.000 0.188 312 E C -0.046 176.553 176.600 -0.002 0.000 1.014 312 E CA -0.332 56.068 56.400 -0.002 0.000 1.140 312 E CB 0.049 29.748 29.700 -0.002 0.000 1.262 312 E HN 0.082 nan 8.360 nan 0.000 0.488 324 S N 0.177 115.918 115.700 0.067 0.000 2.556 324 S HA -0.027 4.442 4.470 -0.001 0.000 0.216 324 S C 0.991 175.659 174.600 0.113 0.000 0.970 324 S CA 0.381 58.624 58.200 0.071 0.000 0.912 324 S CB 0.012 63.409 63.200 0.328 0.000 0.790 324 S HN 0.422 nan 8.310 nan 0.000 0.504 325 D N 2.239 122.699 120.400 0.101 0.000 2.218 325 D HA -0.047 4.593 4.640 -0.001 0.000 0.204 325 D C 1.546 177.859 176.300 0.021 0.000 0.976 325 D CA 0.906 54.961 54.000 0.091 0.000 0.853 325 D CB -0.126 40.689 40.800 0.025 0.000 0.939 325 D HN 0.385 nan 8.370 nan 0.000 0.481 326 I N -0.119 120.424 120.570 -0.046 0.000 2.315 326 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 326 I C 2.167 178.185 176.117 -0.165 0.000 1.117 326 I CA 0.709 61.953 61.300 -0.094 0.000 1.404 326 I CB -0.141 37.796 38.000 -0.105 0.000 1.071 326 I HN 0.095 nan 8.210 nan 0.000 0.419 327 I N -0.196 120.198 120.570 -0.294 0.000 2.286 327 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 327 I C 2.170 178.057 176.117 -0.383 0.000 1.104 327 I CA 1.500 62.501 61.300 -0.497 0.000 1.397 327 I CB -0.233 37.126 38.000 -1.068 0.000 1.072 327 I HN 0.067 nan 8.210 nan 0.000 0.417 328 F N 1.133 120.990 119.950 -0.154 0.000 2.407 328 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 328 F C 2.615 178.306 175.800 -0.182 0.000 1.097 328 F CA 0.811 58.740 58.000 -0.118 0.000 1.422 328 F CB -0.096 38.900 39.000 -0.006 0.000 1.067 328 F HN 0.216 nan 8.300 nan 0.000 0.539 329 Q N -0.213 119.593 119.800 0.010 0.000 2.398 329 Q HA 0.011 4.350 4.340 -0.001 0.000 0.204 329 Q C -0.355 175.594 176.000 -0.085 0.000 0.932 329 Q CA 0.495 56.272 55.803 -0.043 0.000 0.916 329 Q CB -0.011 28.708 28.738 -0.033 0.000 1.024 329 Q HN 0.259 nan 8.270 nan 0.000 0.504 330 D N 0.123 120.460 120.400 -0.106 0.000 2.408 330 D HA 0.140 4.779 4.640 -0.001 0.000 0.243 330 D C 0.093 176.316 176.300 -0.127 0.000 1.075 330 D CA -0.569 53.368 54.000 -0.104 0.000 0.832 330 D CB 1.597 42.347 40.800 -0.083 0.000 1.162 330 D HN 0.062 nan 8.370 nan 0.000 0.515 331 L N 3.817 124.961 121.223 -0.132 0.000 2.141 331 L HA 0.016 4.355 4.340 -0.001 0.000 0.209 331 L C 1.764 178.592 176.870 -0.070 0.000 1.094 331 L CA 1.801 56.555 54.840 -0.143 0.000 0.763 331 L CB -0.461 41.475 42.059 -0.205 0.000 0.908 331 L HN 0.695 nan 8.230 nan 0.000 0.437 332 E N -0.294 119.884 120.200 -0.037 0.000 2.152 332 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 332 E C 1.813 178.426 176.600 0.022 0.000 0.983 332 E CA 1.088 57.496 56.400 0.014 0.000 0.818 332 E CB 0.028 29.739 29.700 0.019 0.000 0.758 332 E HN 0.623 nan 8.360 nan 0.000 0.467 333 K N 0.083 120.479 120.400 -0.007 0.000 2.400 333 K HA -0.026 4.293 4.320 -0.001 0.000 0.194 333 K C 1.942 178.572 176.600 0.049 0.000 1.033 333 K CA 0.212 56.515 56.287 0.027 0.000 1.021 333 K CB 0.123 32.607 32.500 -0.027 0.000 0.808 333 K HN 0.131 nan 8.250 nan 0.000 0.505 334 L N 1.947 123.147 121.223 -0.038 0.000 2.270 334 L HA 0.090 4.429 4.340 -0.001 0.000 0.210 334 L C 1.854 178.764 176.870 0.067 0.000 1.104 334 L CA 1.494 56.300 54.840 -0.058 0.000 0.804 334 L CB -0.077 41.896 42.059 -0.143 0.000 0.937 334 L HN -0.040 nan 8.230 nan 0.000 0.450 335 K N -0.728 119.721 120.400 0.082 0.000 2.155 335 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 335 K C 2.027 178.761 176.600 0.222 0.000 1.052 335 K CA 1.314 57.711 56.287 0.185 0.000 0.948 335 K CB -0.086 32.535 32.500 0.201 0.000 0.728 335 K HN 0.517 nan 8.250 nan 0.000 0.448 336 S N -0.448 115.320 115.700 0.114 0.000 2.527 336 S HA -0.036 4.434 4.470 -0.001 0.000 0.222 336 S C 0.278 174.783 174.600 -0.158 0.000 0.985 336 S CA 0.223 58.414 58.200 -0.015 0.000 0.921 336 S CB -0.195 62.952 63.200 -0.088 0.000 0.772 336 S HN 0.250 nan 8.310 nan 0.000 0.529 337 H N 2.423 121.516 119.070 0.038 0.000 2.486 337 H HA 0.346 4.901 4.556 -0.001 0.000 0.239 337 H C -1.771 173.655 175.328 0.163 0.000 1.480 337 H CA -1.843 54.248 56.048 0.071 0.000 1.324 337 H CB 1.011 30.736 29.762 -0.062 0.000 1.486 337 H HN 0.200 nan 8.280 nan 0.000 0.544 338 P HA -0.307 nan 4.420 nan 0.000 0.217 338 P C 1.380 178.802 177.300 0.203 0.000 1.151 338 P CA 1.724 64.947 63.100 0.206 0.000 0.849 338 P CB 0.436 32.217 31.700 0.136 0.000 0.787 339 A N -0.961 121.982 122.820 0.205 0.000 1.898 339 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 339 A C 2.270 179.905 177.584 0.084 0.000 1.181 339 A CA 1.257 53.363 52.037 0.116 0.000 0.620 339 A CB -1.757 17.278 19.000 0.059 0.000 0.819 339 A HN 0.144 nan 8.150 nan 0.000 0.442 340 Y N -1.120 119.220 120.300 0.066 0.000 2.263 340 Y HA -0.096 4.454 4.550 -0.001 0.000 0.292 340 Y C 2.234 178.204 175.900 0.117 0.000 1.130 340 Y CA 1.068 59.147 58.100 -0.035 0.000 1.179 340 Y CB -0.238 37.971 38.460 -0.417 0.000 0.998 340 Y HN 0.338 nan 8.280 nan 0.000 0.532 341 L N -0.458 120.934 121.223 0.281 0.000 2.017 341 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 341 L C 2.181 179.215 176.870 0.273 0.000 1.073 341 L CA 1.474 56.482 54.840 0.280 0.000 0.745 341 L CB -0.933 41.270 42.059 0.239 0.000 0.894 341 L HN 0.037 nan 8.230 nan 0.000 0.432 342 V N -1.206 118.835 119.914 0.212 0.000 2.380 342 V HA -0.302 3.817 4.120 -0.001 0.000 0.251 342 V C 2.559 178.749 176.094 0.161 0.000 1.063 342 V CA 1.644 64.042 62.300 0.163 0.000 1.055 342 V CB -0.670 31.231 31.823 0.130 0.000 0.657 342 V HN 0.359 nan 8.190 nan 0.000 0.455 343 V N -0.911 119.128 119.914 0.208 0.000 2.358 343 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 343 V C 2.139 178.306 176.094 0.122 0.000 1.047 343 V CA 2.324 64.750 62.300 0.210 0.000 1.035 343 V CB -0.598 31.418 31.823 0.322 0.000 0.658 343 V HN 0.589 nan 8.190 nan 0.000 0.452 344 F N 0.158 120.128 119.950 0.033 0.000 2.186 344 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 344 F C 1.965 177.725 175.800 -0.067 0.000 1.090 344 F CA 1.437 59.358 58.000 -0.133 0.000 1.307 344 F CB -0.267 38.776 39.000 0.072 0.000 1.019 344 F HN 0.040 nan 8.300 nan 0.000 0.489 345 L N -0.375 120.819 121.223 -0.049 0.000 2.201 345 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 345 L C 2.648 179.453 176.870 -0.108 0.000 1.105 345 L CA 1.140 55.907 54.840 -0.121 0.000 0.775 345 L CB -0.528 41.539 42.059 0.013 0.000 0.913 345 L HN 0.054 nan 8.230 nan 0.000 0.440 346 R N -0.845 119.638 120.500 -0.029 0.000 2.066 346 R HA -0.232 4.107 4.340 -0.001 0.000 0.232 346 R C 2.434 178.743 176.300 0.016 0.000 1.131 346 R CA 1.718 57.849 56.100 0.052 0.000 0.955 346 R CB -0.428 29.962 30.300 0.151 0.000 0.851 346 R HN 0.243 nan 8.270 nan 0.000 0.432 347 Y N 1.043 121.150 120.300 -0.321 0.000 2.128 347 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 347 Y C 1.841 177.503 175.900 -0.397 0.000 1.154 347 Y CA 1.549 59.269 58.100 -0.633 0.000 1.149 347 Y CB -0.205 37.589 38.460 -1.110 0.000 0.976 347 Y HN 0.014 nan 8.280 nan 0.000 0.505 348 I N -0.164 120.072 120.570 -0.557 0.000 2.127 348 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 348 I C 2.276 178.217 176.117 -0.293 0.000 1.075 348 I CA 1.335 62.332 61.300 -0.504 0.000 1.334 348 I CB -1.517 36.202 38.000 -0.468 0.000 1.040 348 I HN 0.300 nan 8.210 nan 0.000 0.405 349 L N 0.367 121.499 121.223 -0.152 0.000 2.265 349 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 349 L C 2.497 179.399 176.870 0.054 0.000 1.117 349 L CA 1.431 56.285 54.840 0.024 0.000 0.782 349 L CB -0.810 41.296 42.059 0.079 0.000 0.914 349 L HN 0.164 nan 8.230 nan 0.000 0.441 350 S N -1.693 113.969 115.700 -0.064 0.000 2.398 350 S HA 0.014 4.483 4.470 -0.001 0.000 0.220 350 S C 1.573 176.095 174.600 -0.131 0.000 1.046 350 S CA 0.288 58.460 58.200 -0.047 0.000 0.953 350 S CB 0.059 63.313 63.200 0.091 0.000 0.856 350 S HN 0.397 nan 8.310 nan 0.000 0.506 351 Q N 0.364 119.959 119.800 -0.341 0.000 2.319 351 Q HA 0.514 4.854 4.340 -0.001 0.000 0.202 351 Q C 0.418 176.224 176.000 -0.323 0.000 0.896 351 Q CA 0.112 55.683 55.803 -0.385 0.000 0.942 351 Q CB 0.688 28.995 28.738 -0.718 0.000 1.083 351 Q HN 0.466 nan 8.270 nan 0.000 0.510 352 A N 0.306 122.956 122.820 -0.282 0.000 2.593 352 A HA 0.389 4.708 4.320 -0.001 0.000 0.304 352 A C -1.523 176.017 177.584 -0.073 0.000 1.233 352 A CA -0.628 51.312 52.037 -0.161 0.000 0.661 352 A CB 0.602 19.491 19.000 -0.185 0.000 1.338 352 A HN -0.011 nan 8.150 nan 0.000 0.495 353 D N 0.214 120.587 120.400 -0.045 0.000 2.325 353 D HA 0.466 5.105 4.640 -0.001 0.000 0.251 353 D C -1.777 174.509 176.300 -0.024 0.000 1.196 353 D CA -1.633 52.359 54.000 -0.014 0.000 0.866 353 D CB 1.230 42.029 40.800 -0.001 0.000 1.101 353 D HN 0.054 nan 8.370 nan 0.000 0.476 354 P HA 0.059 nan 4.420 nan 0.000 0.222 354 P C 1.339 178.677 177.300 0.062 0.000 1.153 354 P CA 0.440 63.530 63.100 -0.016 0.000 0.798 354 P CB 0.231 31.902 31.700 -0.048 0.000 0.796 355 G N 1.703 110.558 108.800 0.091 0.000 2.764 355 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 355 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 355 G C -0.776 174.220 174.900 0.159 0.000 1.259 355 G CA 1.627 46.844 45.100 0.195 0.000 0.793 355 G HN 0.225 nan 8.290 nan 0.000 0.633 356 P HA -0.169 nan 4.420 nan 0.000 0.212 356 P C 2.139 179.502 177.300 0.106 0.000 1.174 356 P CA 1.393 64.549 63.100 0.094 0.000 0.934 356 P CB -0.279 31.459 31.700 0.063 0.000 0.791 357 L N -1.054 120.207 121.223 0.062 0.000 2.012 357 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 357 L C 2.297 179.174 176.870 0.012 0.000 1.073 357 L CA 1.867 56.733 54.840 0.043 0.000 0.748 357 L CB -1.416 40.655 42.059 0.020 0.000 0.891 357 L HN -0.087 nan 8.230 nan 0.000 0.431 358 L N -1.649 119.591 121.223 0.028 0.000 2.083 358 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 358 L C 2.513 179.234 176.870 -0.249 0.000 1.083 358 L CA 1.559 56.426 54.840 0.044 0.000 0.752 358 L CB -0.778 41.457 42.059 0.294 0.000 0.899 358 L HN 0.365 nan 8.230 nan 0.000 0.433 359 F N -0.201 119.282 119.950 -0.778 0.000 2.186 359 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 359 F C 2.486 177.967 175.800 -0.532 0.000 1.090 359 F CA 1.144 58.331 58.000 -1.355 0.000 1.307 359 F CB -0.459 37.872 39.000 -1.115 0.000 1.019 359 F HN -0.052 nan 8.300 nan 0.000 0.489 360 Y N 0.681 120.701 120.300 -0.466 0.000 2.145 360 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 360 Y C 2.098 177.755 175.900 -0.405 0.000 1.145 360 Y CA 2.132 59.979 58.100 -0.421 0.000 1.148 360 Y CB -0.424 37.920 38.460 -0.194 0.000 0.981 360 Y HN 0.078 nan 8.280 nan 0.000 0.507 361 L N -1.534 119.563 121.223 -0.211 0.000 2.017 361 L HA -0.298 4.041 4.340 -0.001 0.000 0.208 361 L C 2.592 179.391 176.870 -0.118 0.000 1.073 361 L CA 1.372 56.047 54.840 -0.274 0.000 0.745 361 L CB -1.056 40.752 42.059 -0.419 0.000 0.894 361 L HN 0.314 nan 8.230 nan 0.000 0.432 362 C N -0.757 118.448 119.300 -0.159 0.000 2.413 362 C HA -0.154 4.306 4.460 -0.001 0.000 0.276 362 C C 3.101 177.990 174.990 -0.169 0.000 1.248 362 C CA 1.136 60.105 59.018 -0.081 0.000 1.742 362 C CB -0.805 26.956 27.740 0.034 0.000 2.017 362 C HN 0.486 nan 8.230 nan 0.000 0.481 363 S N 0.109 115.545 115.700 -0.441 0.000 2.469 363 S HA -0.161 4.309 4.470 -0.001 0.000 0.238 363 S C 1.733 176.145 174.600 -0.314 0.000 0.998 363 S CA 1.282 59.203 58.200 -0.465 0.000 0.957 363 S CB -0.283 62.377 63.200 -0.900 0.000 0.764 363 S HN 0.666 nan 8.310 nan 0.000 0.514 364 E N 0.977 120.986 120.200 -0.317 0.000 2.112 364 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 364 E C 1.826 178.323 176.600 -0.171 0.000 0.979 364 E CA 0.558 56.828 56.400 -0.217 0.000 0.814 364 E CB -0.121 29.523 29.700 -0.094 0.000 0.762 364 E HN 0.245 nan 8.360 nan 0.000 0.460 365 V N 0.564 120.374 119.914 -0.173 0.000 2.515 365 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 365 V C 1.955 177.953 176.094 -0.161 0.000 1.058 365 V CA 1.856 63.948 62.300 -0.347 0.000 1.064 365 V CB -0.649 31.049 31.823 -0.208 0.000 0.675 365 V HN 0.365 nan 8.190 nan 0.000 0.461 366 Y N 1.133 121.338 120.300 -0.158 0.000 2.133 366 Y HA -0.219 4.330 4.550 -0.001 0.000 0.287 366 Y C 2.766 178.612 175.900 -0.091 0.000 1.134 366 Y CA 1.756 59.801 58.100 -0.093 0.000 1.133 366 Y CB -0.205 38.210 38.460 -0.076 0.000 0.987 366 Y HN 0.179 nan 8.280 nan 0.000 0.502 367 Q N 0.209 120.027 119.800 0.030 0.000 2.248 367 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 367 Q C 1.711 177.656 176.000 -0.090 0.000 0.984 367 Q CA 1.978 57.763 55.803 -0.030 0.000 0.875 367 Q CB -0.356 28.360 28.738 -0.037 0.000 0.910 367 Q HN 0.719 nan 8.270 nan 0.000 0.433 368 Q N -0.693 119.040 119.800 -0.111 0.000 2.317 368 Q HA 0.111 4.451 4.340 -0.001 0.000 0.220 368 Q C 0.009 175.977 176.000 -0.053 0.000 0.873 368 Q CA 0.052 55.819 55.803 -0.059 0.000 0.936 368 Q CB 0.839 29.571 28.738 -0.010 0.000 1.105 368 Q HN 0.086 nan 8.270 nan 0.000 0.520 369 T N 1.982 116.457 114.554 -0.132 0.000 2.869 369 T HA 0.064 4.413 4.350 -0.001 0.000 0.295 369 T C 0.043 174.638 174.700 -0.176 0.000 0.987 369 T CA -0.479 61.548 62.100 -0.121 0.000 1.109 369 T CB 0.575 69.360 68.868 -0.138 0.000 0.932 369 T HN 0.108 nan 8.240 nan 0.000 0.518 370 N N 3.798 122.434 118.700 -0.106 0.000 2.454 370 N HA 0.045 4.785 4.740 -0.001 0.000 0.260 370 N C -2.566 172.869 175.510 -0.125 0.000 1.218 370 N CA -1.321 51.669 53.050 -0.099 0.000 0.904 370 N CB 0.551 39.004 38.487 -0.056 0.000 1.065 370 N HN 0.205 nan 8.380 nan 0.000 0.462 371 P HA 0.031 nan 4.420 nan 0.000 0.262 371 P C -0.690 176.576 177.300 -0.057 0.000 1.199 371 P CA 0.648 63.682 63.100 -0.111 0.000 0.763 371 P CB 0.183 31.838 31.700 -0.076 0.000 0.790 375 R N 2.237 122.825 120.500 0.147 0.000 2.094 375 R HA -0.078 4.261 4.340 -0.001 0.000 0.239 375 R C 2.544 178.941 176.300 0.162 0.000 1.137 375 R CA 2.113 58.311 56.100 0.163 0.000 0.943 375 R CB -1.506 28.850 30.300 0.093 0.000 0.850 375 R HN 0.708 nan 8.270 nan 0.000 0.433 376 S N 1.628 117.407 115.700 0.132 0.000 2.359 376 S HA -0.204 4.266 4.470 -0.001 0.000 0.223 376 S C 2.097 176.802 174.600 0.175 0.000 1.039 376 S CA 1.483 59.759 58.200 0.127 0.000 1.042 376 S CB -0.701 62.565 63.200 0.111 0.000 0.915 376 S HN 0.211 nan 8.310 nan 0.000 0.439 377 L N 3.004 124.364 121.223 0.227 0.000 1.955 377 L HA 0.085 4.425 4.340 -0.001 0.000 0.213 377 L C 2.690 179.716 176.870 0.260 0.000 1.072 377 L CA 2.343 57.356 54.840 0.290 0.000 0.755 377 L CB -1.649 40.599 42.059 0.315 0.000 0.888 377 L HN 0.407 nan 8.230 nan 0.000 0.432 378 G N -0.545 108.400 108.800 0.242 0.000 2.545 378 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.222 378 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.222 378 G C 1.672 176.646 174.900 0.123 0.000 1.126 378 G CA 1.034 46.148 45.100 0.022 0.000 0.754 378 G HN 0.338 nan 8.290 nan 0.000 0.583 379 K N 0.626 121.113 120.400 0.144 0.000 2.026 379 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 379 K C 2.111 178.819 176.600 0.180 0.000 1.048 379 K CA 1.220 57.594 56.287 0.145 0.000 0.929 379 K CB -0.478 32.079 32.500 0.096 0.000 0.713 379 K HN 0.270 nan 8.250 nan 0.000 0.439 380 D N 0.823 121.313 120.400 0.150 0.000 2.178 380 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 380 D C 2.043 178.451 176.300 0.181 0.000 0.974 380 D CA 0.652 54.703 54.000 0.086 0.000 0.841 380 D CB -0.035 40.768 40.800 0.005 0.000 0.953 380 D HN 0.174 nan 8.370 nan 0.000 0.478 381 I N 0.481 121.239 120.570 0.313 0.000 2.226 381 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 381 I C 2.534 178.896 176.117 0.408 0.000 1.100 381 I CA 0.790 62.370 61.300 0.467 0.000 1.374 381 I CB -0.152 38.073 38.000 0.376 0.000 1.057 381 I HN 0.223 nan 8.210 nan 0.000 0.413 382 W N 2.609 124.002 121.300 0.156 0.000 2.355 382 W HA -0.239 4.420 4.660 -0.001 0.000 0.309 382 W C 1.969 178.514 176.519 0.044 0.000 1.206 382 W CA 1.963 59.364 57.345 0.095 0.000 1.284 382 W CB -0.405 29.079 29.460 0.039 0.000 1.145 382 W HN 0.194 nan 8.180 nan 0.000 0.502 383 N N 0.347 119.061 118.700 0.023 0.000 2.331 383 N HA -0.096 4.643 4.740 -0.001 0.000 0.180 383 N C 1.705 177.076 175.510 -0.232 0.000 1.019 383 N CA 1.798 54.778 53.050 -0.116 0.000 0.881 383 N CB -0.434 38.049 38.487 -0.006 0.000 0.972 383 N HN 0.153 nan 8.380 nan 0.000 0.435 384 I N -1.310 119.107 120.570 -0.257 0.000 2.703 384 I HA -0.028 4.141 4.170 -0.001 0.000 0.259 384 I C 0.667 176.384 176.117 -0.666 0.000 1.151 384 I CA 0.940 61.937 61.300 -0.505 0.000 1.470 384 I CB 0.143 37.735 38.000 -0.681 0.000 1.112 384 I HN 0.069 nan 8.210 nan 0.000 0.437 385 F N -0.824 119.056 119.950 -0.115 0.000 2.577 385 F HA 0.208 4.734 4.527 -0.001 0.000 0.276 385 F C 1.883 177.435 175.800 -0.414 0.000 1.032 385 F CA 0.112 57.994 58.000 -0.197 0.000 1.297 385 F CB -0.005 38.960 39.000 -0.058 0.000 1.061 385 F HN -0.243 nan 8.300 nan 0.000 0.680 386 L N 0.047 121.043 121.223 -0.379 0.000 2.253 386 L HA 0.093 4.432 4.340 -0.001 0.000 0.205 386 L C 0.852 177.101 176.870 -1.035 0.000 1.078 386 L CA 0.111 54.523 54.840 -0.714 0.000 0.805 386 L CB -0.516 41.107 42.059 -0.728 0.000 0.963 386 L HN 0.065 nan 8.230 nan 0.000 0.459 387 E N 0.557 119.948 120.200 -1.347 0.000 2.392 387 E HA 0.020 4.369 4.350 -0.001 0.000 0.256 387 E C 0.771 177.147 176.600 -0.372 0.000 1.145 387 E CA -0.457 55.397 56.400 -0.910 0.000 0.929 387 E CB 0.540 29.832 29.700 -0.679 0.000 0.998 387 E HN -0.100 nan 8.360 nan 0.000 0.442 388 K N 1.597 121.901 120.400 -0.160 0.000 1.974 388 K HA -0.231 4.089 4.320 -0.001 0.000 0.233 388 K C 0.507 177.042 176.600 -0.108 0.000 1.017 388 K CA 2.087 58.321 56.287 -0.089 0.000 1.030 388 K CB -0.997 31.491 32.500 -0.020 0.000 0.728 388 K HN 0.621 nan 8.250 nan 0.000 0.455 389 N N 1.512 120.158 118.700 -0.090 0.000 3.052 389 N HA 0.168 4.907 4.740 -0.001 0.000 0.302 389 N C -0.588 174.851 175.510 -0.118 0.000 1.332 389 N CA 0.027 53.024 53.050 -0.087 0.000 1.129 389 N CB 0.270 38.723 38.487 -0.057 0.000 1.436 389 N HN 0.230 nan 8.380 nan 0.000 0.536 390 A N 1.880 124.600 122.820 -0.166 0.000 2.440 390 A HA 0.223 4.542 4.320 -0.001 0.000 0.251 390 A C -0.600 176.883 177.584 -0.169 0.000 1.089 390 A CA -0.970 50.945 52.037 -0.202 0.000 0.779 390 A CB 0.577 19.416 19.000 -0.267 0.000 1.022 390 A HN 0.134 nan 8.150 nan 0.000 0.492 391 P HA -0.132 nan 4.420 nan 0.000 0.215 391 P C 0.471 177.679 177.300 -0.152 0.000 1.157 391 P CA 1.346 64.353 63.100 -0.156 0.000 0.868 391 P CB 0.087 31.683 31.700 -0.173 0.000 0.788 392 L N -1.044 120.060 121.223 -0.198 0.000 3.141 392 L HA 0.311 4.650 4.340 -0.001 0.000 0.263 392 L C 1.035 177.885 176.870 -0.032 0.000 1.312 392 L CA -0.757 54.015 54.840 -0.114 0.000 1.012 392 L CB -0.014 41.969 42.059 -0.126 0.000 1.408 392 L HN -0.140 nan 8.230 nan 0.000 0.559 393 R N 1.070 121.516 120.500 -0.090 0.000 2.523 393 R HA 0.096 4.435 4.340 -0.001 0.000 0.281 393 R C -0.612 175.654 176.300 -0.058 0.000 0.969 393 R CA 0.304 56.345 56.100 -0.098 0.000 1.093 393 R CB 0.988 31.208 30.300 -0.133 0.000 0.917 393 R HN 0.053 nan 8.270 nan 0.000 0.408 394 V N 4.493 124.344 119.914 -0.105 0.000 2.732 394 V HA 0.310 4.429 4.120 -0.001 0.000 0.310 394 V C -0.462 175.530 176.094 -0.172 0.000 1.053 394 V CA -0.752 61.467 62.300 -0.135 0.000 0.957 394 V CB 1.931 33.605 31.823 -0.249 0.000 1.018 394 V HN 0.686 nan 8.190 nan 0.000 0.452 395 K N 6.834 127.164 120.400 -0.118 0.000 2.263 395 K HA 0.563 4.882 4.320 -0.001 0.000 0.272 395 K C -0.671 175.875 176.600 -0.089 0.000 1.033 395 K CA -0.191 56.038 56.287 -0.096 0.000 0.884 395 K CB 1.214 33.681 32.500 -0.055 0.000 1.107 395 K HN 0.677 nan 8.250 nan 0.000 0.460 396 I N -0.762 119.752 120.570 -0.094 0.000 3.042 396 I HA 0.552 4.721 4.170 -0.001 0.000 0.310 396 I C -2.640 173.460 176.117 -0.029 0.000 1.117 396 I CA -3.199 58.065 61.300 -0.059 0.000 1.003 396 I CB 1.554 39.507 38.000 -0.079 0.000 1.228 396 I HN 0.232 nan 8.210 nan 0.000 0.443 397 P HA 0.089 nan 4.420 nan 0.000 0.261 397 P C -0.045 177.262 177.300 0.012 0.000 1.183 397 P CA 0.141 63.245 63.100 0.007 0.000 0.761 397 P CB 0.540 32.251 31.700 0.017 0.000 0.785 398 E N 1.944 122.151 120.200 0.012 0.000 2.114 398 E HA -0.280 4.069 4.350 -0.001 0.000 0.199 398 E C 1.582 178.205 176.600 0.038 0.000 1.008 398 E CA 1.236 57.649 56.400 0.022 0.000 0.810 398 E CB -0.448 29.264 29.700 0.019 0.000 0.739 398 E HN 0.396 nan 8.360 nan 0.000 0.456 399 M N 0.665 120.284 119.600 0.032 0.000 2.065 399 M HA -0.152 4.327 4.480 -0.001 0.000 0.259 399 M C 2.121 178.450 176.300 0.047 0.000 1.069 399 M CA 1.227 56.548 55.300 0.036 0.000 1.110 399 M CB -0.284 32.333 32.600 0.028 0.000 1.328 399 M HN 0.176 nan 8.290 nan 0.000 0.405 400 L N -0.098 121.155 121.223 0.049 0.000 2.131 400 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 400 L C 2.296 179.222 176.870 0.093 0.000 1.092 400 L CA 1.906 56.783 54.840 0.062 0.000 0.759 400 L CB -0.919 41.175 42.059 0.057 0.000 0.903 400 L HN 0.529 nan 8.230 nan 0.000 0.435 401 Q N -1.150 118.709 119.800 0.099 0.000 2.049 401 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 401 Q C 2.168 178.301 176.000 0.221 0.000 0.971 401 Q CA 1.511 57.422 55.803 0.180 0.000 0.833 401 Q CB -0.107 28.707 28.738 0.126 0.000 0.896 401 Q HN 0.612 nan 8.270 nan 0.000 0.434 402 A N 0.949 123.848 122.820 0.132 0.000 1.908 402 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 402 A C 1.858 179.466 177.584 0.039 0.000 1.181 402 A CA 1.876 53.964 52.037 0.085 0.000 0.627 402 A CB -0.698 18.335 19.000 0.055 0.000 0.818 402 A HN 0.601 nan 8.150 nan 0.000 0.445 403 E N -0.203 120.024 120.200 0.044 0.000 2.072 403 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 403 E C 1.858 178.463 176.600 0.010 0.000 0.985 403 E CA 1.244 57.657 56.400 0.022 0.000 0.801 403 E CB -0.249 29.470 29.700 0.032 0.000 0.750 403 E HN 0.653 nan 8.360 nan 0.000 0.452 404 I N 1.176 121.778 120.570 0.054 0.000 2.163 404 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 404 I C 2.314 178.371 176.117 -0.100 0.000 1.085 404 I CA 1.609 62.940 61.300 0.052 0.000 1.347 404 I CB -0.414 37.707 38.000 0.201 0.000 1.044 404 I HN 0.253 nan 8.210 nan 0.000 0.408 405 D N 1.003 121.273 120.400 -0.218 0.000 2.149 405 D HA -0.225 4.414 4.640 -0.001 0.000 0.198 405 D C 2.031 178.109 176.300 -0.371 0.000 0.990 405 D CA 1.198 54.814 54.000 -0.641 0.000 0.839 405 D CB -0.026 40.415 40.800 -0.600 0.000 0.948 405 D HN 0.149 nan 8.370 nan 0.000 0.460 406 L N 0.726 121.837 121.223 -0.186 0.000 1.976 406 L HA -0.058 4.281 4.340 -0.001 0.000 0.209 406 L C 1.144 177.943 176.870 -0.118 0.000 1.071 406 L CA 1.459 56.224 54.840 -0.125 0.000 0.746 406 L CB -0.531 41.489 42.059 -0.065 0.000 0.890 406 L HN -0.031 nan 8.230 nan 0.000 0.432 410 N N 2.148 120.809 118.700 -0.064 0.000 2.383 410 N HA 0.059 4.798 4.740 -0.001 0.000 0.192 410 N C -0.397 175.097 175.510 -0.026 0.000 1.141 410 N CA 0.065 53.092 53.050 -0.039 0.000 0.851 410 N CB 0.057 38.525 38.487 -0.032 0.000 0.976 410 N HN 0.238 nan 8.380 nan 0.000 0.465 411 N N 1.137 119.819 118.700 -0.030 0.000 2.716 411 N HA -0.194 4.546 4.740 -0.001 0.000 0.250 411 N C -0.934 174.580 175.510 0.007 0.000 1.033 411 N CA 0.322 53.367 53.050 -0.008 0.000 0.727 411 N CB -0.291 38.194 38.487 -0.004 0.000 0.950 411 N HN 0.482 nan 8.380 nan 0.000 0.541 412 E N -0.138 120.065 120.200 0.006 0.000 2.446 412 E HA 0.235 4.585 4.350 -0.001 0.000 0.251 412 E C -0.471 176.155 176.600 0.044 0.000 1.087 412 E CA -0.791 55.620 56.400 0.018 0.000 0.937 412 E CB 0.536 30.241 29.700 0.008 0.000 1.254 412 E HN 0.198 nan 8.360 nan 0.000 0.479 413 D N 1.062 121.491 120.400 0.048 0.000 2.339 413 D HA 0.057 4.696 4.640 -0.001 0.000 0.256 413 D C -1.624 174.725 176.300 0.082 0.000 1.214 413 D CA -1.468 52.579 54.000 0.078 0.000 0.877 413 D CB 0.879 41.713 40.800 0.057 0.000 1.111 413 D HN 0.106 nan 8.370 nan 0.000 0.478 414 P HA 0.084 nan 4.420 nan 0.000 0.252 414 P C 1.059 178.419 177.300 0.099 0.000 1.211 414 P CA 0.023 63.169 63.100 0.076 0.000 0.824 414 P CB 0.564 32.275 31.700 0.017 0.000 1.077 415 R N 0.642 121.259 120.500 0.196 0.000 2.165 415 R HA -0.215 4.124 4.340 -0.001 0.000 0.254 415 R C 2.316 178.669 176.300 0.088 0.000 1.153 415 R CA 2.219 58.428 56.100 0.183 0.000 0.971 415 R CB -1.125 29.277 30.300 0.171 0.000 0.878 415 R HN 0.346 nan 8.270 nan 0.000 0.449 416 N N -0.228 118.514 118.700 0.069 0.000 2.084 416 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 416 N C 1.703 177.241 175.510 0.048 0.000 1.030 416 N CA 1.607 54.687 53.050 0.049 0.000 0.849 416 N CB 0.181 38.692 38.487 0.041 0.000 1.012 416 N HN 0.193 nan 8.380 nan 0.000 0.423 417 V N -0.981 118.964 119.914 0.052 0.000 3.235 417 V HA 0.047 4.166 4.120 -0.001 0.000 0.259 417 V C 1.913 178.051 176.094 0.073 0.000 1.133 417 V CA 0.617 62.952 62.300 0.057 0.000 1.128 417 V CB -0.320 31.535 31.823 0.054 0.000 0.757 417 V HN 0.282 nan 8.190 nan 0.000 0.469 418 L N 0.384 121.645 121.223 0.063 0.000 2.240 418 L HA -0.027 4.312 4.340 -0.001 0.000 0.211 418 L C 2.399 179.294 176.870 0.041 0.000 1.106 418 L CA 2.258 57.137 54.840 0.066 0.000 0.793 418 L CB -0.804 41.247 42.059 -0.013 0.000 0.927 418 L HN 0.605 nan 8.230 nan 0.000 0.446 419 C N 0.390 119.706 119.300 0.027 0.000 2.446 419 C HA -0.063 4.396 4.460 -0.001 0.000 0.279 419 C C 2.463 177.483 174.990 0.050 0.000 1.366 419 C CA 0.514 59.537 59.018 0.007 0.000 1.763 419 C CB -0.512 27.236 27.740 0.013 0.000 1.929 419 C HN 0.545 nan 8.230 nan 0.000 0.509 420 E N 0.581 120.821 120.200 0.067 0.000 2.158 420 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 420 E C 2.407 179.071 176.600 0.107 0.000 0.982 420 E CA 1.057 57.503 56.400 0.077 0.000 0.823 420 E CB -0.169 29.570 29.700 0.065 0.000 0.766 420 E HN 0.731 nan 8.360 nan 0.000 0.468 421 A N 1.352 124.255 122.820 0.139 0.000 1.902 421 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 421 A C 2.046 179.808 177.584 0.297 0.000 1.181 421 A CA 1.298 53.456 52.037 0.202 0.000 0.623 421 A CB -0.388 18.786 19.000 0.290 0.000 0.818 421 A HN 0.156 nan 8.150 nan 0.000 0.443 422 Q N -0.652 119.295 119.800 0.245 0.000 2.124 422 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 422 Q C 1.927 178.119 176.000 0.319 0.000 0.977 422 Q CA 1.496 57.437 55.803 0.230 0.000 0.850 422 Q CB -0.128 28.537 28.738 -0.123 0.000 0.901 422 Q HN 0.719 nan 8.270 nan 0.000 0.429 423 E N 0.072 120.395 120.200 0.205 0.000 2.152 423 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 423 E C 1.900 178.572 176.600 0.121 0.000 0.983 423 E CA 0.687 57.184 56.400 0.161 0.000 0.818 423 E CB 0.021 29.786 29.700 0.108 0.000 0.758 423 E HN 0.310 nan 8.360 nan 0.000 0.467 424 A N 0.889 123.779 122.820 0.118 0.000 1.969 424 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 424 A C 2.292 179.922 177.584 0.077 0.000 1.169 424 A CA 0.868 52.953 52.037 0.080 0.000 0.635 424 A CB -0.291 18.747 19.000 0.064 0.000 0.810 424 A HN 0.156 nan 8.150 nan 0.000 0.445 425 V N -0.873 119.115 119.914 0.122 0.000 3.406 425 V HA -0.074 4.045 4.120 -0.001 0.000 0.263 425 V C 2.192 178.334 176.094 0.079 0.000 1.172 425 V CA 1.574 63.940 62.300 0.111 0.000 1.140 425 V CB -0.128 31.811 31.823 0.192 0.000 0.784 425 V HN 0.603 nan 8.190 nan 0.000 0.467 426 M N -0.428 119.213 119.600 0.069 0.000 2.108 426 M HA -0.127 4.353 4.480 -0.001 0.000 0.261 426 M C 1.809 178.100 176.300 -0.015 0.000 1.066 426 M CA 2.046 57.336 55.300 -0.018 0.000 1.107 426 M CB -0.507 32.091 32.600 -0.003 0.000 1.356 426 M HN 0.165 nan 8.290 nan 0.000 0.406 427 L N -0.246 120.984 121.223 0.011 0.000 2.043 427 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 427 L C 2.338 179.218 176.870 0.018 0.000 1.075 427 L CA 1.979 56.825 54.840 0.012 0.000 0.752 427 L CB -1.610 40.459 42.059 0.017 0.000 0.891 427 L HN 0.491 nan 8.230 nan 0.000 0.432 428 E N -0.121 120.093 120.200 0.024 0.000 2.072 428 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 428 E C 2.363 178.992 176.600 0.048 0.000 0.985 428 E CA 0.728 57.149 56.400 0.034 0.000 0.801 428 E CB 0.049 29.769 29.700 0.033 0.000 0.750 428 E HN 0.426 nan 8.360 nan 0.000 0.452 429 I N 0.896 121.484 120.570 0.031 0.000 2.361 429 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 429 I C 2.537 178.693 176.117 0.065 0.000 1.133 429 I CA 0.710 62.039 61.300 0.048 0.000 1.413 429 I CB -0.160 37.806 38.000 -0.057 0.000 1.073 429 I HN 0.176 nan 8.210 nan 0.000 0.424 430 Q N 0.556 120.366 119.800 0.016 0.000 2.016 430 Q HA -0.228 4.112 4.340 -0.001 0.000 0.200 430 Q C 2.059 178.087 176.000 0.047 0.000 0.978 430 Q CA 1.458 57.267 55.803 0.010 0.000 0.833 430 Q CB -0.355 28.378 28.738 -0.009 0.000 0.895 430 Q HN 0.500 nan 8.270 nan 0.000 0.427 431 E N 0.581 120.812 120.200 0.053 0.000 2.086 431 E HA -0.252 4.097 4.350 -0.001 0.000 0.200 431 E C 1.849 178.516 176.600 0.111 0.000 1.012 431 E CA 1.446 57.885 56.400 0.064 0.000 0.812 431 E CB 0.109 29.843 29.700 0.056 0.000 0.743 431 E HN 0.432 nan 8.360 nan 0.000 0.453 432 Q N -0.323 119.575 119.800 0.164 0.000 2.167 432 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 432 Q C 2.269 178.497 176.000 0.381 0.000 0.970 432 Q CA 0.855 56.826 55.803 0.281 0.000 0.855 432 Q CB 0.049 28.956 28.738 0.283 0.000 0.911 432 Q HN 0.374 nan 8.270 nan 0.000 0.438 433 I N 1.178 121.908 120.570 0.266 0.000 2.202 433 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 433 I C 1.626 177.780 176.117 0.063 0.000 1.091 433 I CA 1.476 62.838 61.300 0.103 0.000 1.368 433 I CB -1.208 36.758 38.000 -0.057 0.000 1.058 433 I HN 0.299 nan 8.210 nan 0.000 0.410 434 N N 0.663 119.389 118.700 0.045 0.000 2.166 434 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 434 N C 1.387 176.897 175.510 -0.000 0.000 1.019 434 N CA 1.218 54.271 53.050 0.006 0.000 0.856 434 N CB -0.096 38.398 38.487 0.010 0.000 0.993 434 N HN 0.320 nan 8.380 nan 0.000 0.426 435 D N 0.014 120.448 120.400 0.056 0.000 2.104 435 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 435 D C 1.647 177.887 176.300 -0.100 0.000 0.994 435 D CA 0.935 54.966 54.000 0.053 0.000 0.830 435 D CB -0.094 40.823 40.800 0.196 0.000 0.959 435 D HN 0.242 nan 8.370 nan 0.000 0.452 436 Y N 1.176 121.261 120.300 -0.359 0.000 2.293 436 Y HA -0.002 4.547 4.550 -0.002 0.000 0.291 436 Y C 1.958 177.604 175.900 -0.423 0.000 1.137 436 Y CA 1.219 58.892 58.100 -0.712 0.000 1.202 436 Y CB -0.032 38.051 38.460 -0.629 0.000 0.990 436 Y HN -0.152 nan 8.280 nan 0.000 0.537 437 R N -0.932 119.352 120.500 -0.361 0.000 2.115 437 R HA -0.132 4.207 4.340 -0.001 0.000 0.230 437 R C 2.683 178.795 176.300 -0.314 0.000 1.111 437 R CA 1.263 57.140 56.100 -0.372 0.000 0.976 437 R CB -0.446 29.747 30.300 -0.178 0.000 0.870 437 R HN 0.311 nan 8.270 nan 0.000 0.445 438 S N 0.747 116.312 115.700 -0.224 0.000 2.383 438 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 438 S C 1.722 176.214 174.600 -0.179 0.000 1.026 438 S CA 1.234 59.343 58.200 -0.152 0.000 0.981 438 S CB 0.085 63.236 63.200 -0.082 0.000 0.818 438 S HN 0.041 nan 8.310 nan 0.000 0.472 439 K N 1.206 121.450 120.400 -0.260 0.000 2.148 439 K HA 0.169 4.488 4.320 -0.001 0.000 0.204 439 K C 2.347 178.778 176.600 -0.281 0.000 1.050 439 K CA 0.989 57.147 56.287 -0.215 0.000 0.942 439 K CB -0.263 32.113 32.500 -0.208 0.000 0.724 439 K HN 0.390 nan 8.250 nan 0.000 0.446 440 R N -0.634 119.570 120.500 -0.493 0.000 2.115 440 R HA -0.025 4.314 4.340 -0.001 0.000 0.230 440 R C 1.899 178.065 176.300 -0.225 0.000 1.111 440 R CA 1.478 57.321 56.100 -0.428 0.000 0.976 440 R CB -0.293 29.657 30.300 -0.584 0.000 0.870 440 R HN 0.129 nan 8.270 nan 0.000 0.445 441 T N 1.451 115.890 114.554 -0.192 0.000 2.867 441 T HA -0.007 4.342 4.350 -0.001 0.000 0.268 441 T C 1.585 176.237 174.700 -0.080 0.000 1.057 441 T CA 0.804 62.835 62.100 -0.115 0.000 1.136 441 T CB 0.013 68.822 68.868 -0.098 0.000 0.874 441 T HN 0.138 nan 8.240 nan 0.000 0.466 442 L N 0.722 121.899 121.223 -0.078 0.000 2.622 442 L HA 0.188 4.527 4.340 -0.001 0.000 0.233 442 L C 1.812 178.663 176.870 -0.033 0.000 1.156 442 L CA 0.260 55.075 54.840 -0.041 0.000 0.866 442 L CB -0.673 41.374 42.059 -0.020 0.000 0.980 442 L HN 0.453 nan 8.230 nan 0.000 0.448 443 G N 0.364 109.133 108.800 -0.052 0.000 2.179 443 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 443 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 443 G C 0.515 175.405 174.900 -0.016 0.000 1.010 443 G CA 0.226 45.304 45.100 -0.037 0.000 0.736 443 G HN 0.393 nan 8.290 nan 0.000 0.513 444 L N 0.330 121.549 121.223 -0.006 0.000 2.872 444 L HA 0.324 4.664 4.340 -0.001 0.000 0.245 444 L C 2.455 179.402 176.870 0.128 0.000 1.211 444 L CA 0.351 55.224 54.840 0.054 0.000 1.013 444 L CB 0.054 42.172 42.059 0.099 0.000 1.326 444 L HN 0.250 nan 8.230 nan 0.000 0.525 445 G N 0.551 109.379 108.800 0.047 0.000 2.442 445 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 445 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 445 G C 1.753 176.783 174.900 0.218 0.000 1.141 445 G CA 1.146 46.313 45.100 0.111 0.000 0.763 445 G HN 0.515 nan 8.290 nan 0.000 0.554 446 S N 0.578 116.339 115.700 0.102 0.000 2.442 446 S HA 0.022 4.491 4.470 -0.001 0.000 0.236 446 S C 2.179 176.789 174.600 0.017 0.000 1.007 446 S CA 0.776 59.016 58.200 0.066 0.000 0.965 446 S CB -0.359 62.857 63.200 0.027 0.000 0.773 446 S HN 0.297 nan 8.310 nan 0.000 0.504 447 L N -0.692 120.501 121.223 -0.051 0.000 2.549 447 L HA 0.041 4.380 4.340 -0.001 0.000 0.229 447 L C 0.760 177.298 176.870 -0.554 0.000 1.158 447 L CA 0.910 55.562 54.840 -0.314 0.000 0.842 447 L CB -0.456 41.328 42.059 -0.457 0.000 0.952 447 L HN 0.417 nan 8.230 nan 0.000 0.452 448 Y N -1.397 118.974 120.300 0.117 0.000 2.719 448 Y HA 0.359 4.910 4.550 0.000 0.000 0.251 448 Y C 1.440 177.394 175.900 0.090 0.000 1.159 448 Y CA 0.118 58.284 58.100 0.110 0.000 1.166 448 Y CB 0.777 39.325 38.460 0.147 0.000 1.219 448 Y HN 0.092 nan 8.280 nan 0.000 0.551 449 G N 0.565 109.453 108.800 0.146 0.000 2.176 449 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.253 449 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.253 449 G C 1.008 175.981 174.900 0.123 0.000 0.979 449 G CA 0.599 45.767 45.100 0.114 0.000 0.641 449 G HN 0.495 nan 8.290 nan 0.000 0.530 450 E N 0.223 120.525 120.200 0.170 0.000 2.267 450 E HA -0.170 4.180 4.350 -0.001 0.000 0.197 450 E C 1.975 178.624 176.600 0.082 0.000 0.998 450 E CA 1.389 57.884 56.400 0.158 0.000 0.830 450 E CB -0.212 29.596 29.700 0.182 0.000 0.751 450 E HN 0.538 nan 8.360 nan 0.000 0.491 451 N N 0.445 119.184 118.700 0.064 0.000 2.573 451 N HA -0.104 4.635 4.740 -0.001 0.000 0.187 451 N C 0.527 176.052 175.510 0.025 0.000 1.107 451 N CA 0.949 54.022 53.050 0.039 0.000 0.918 451 N CB 0.154 38.659 38.487 0.030 0.000 0.966 451 N HN 0.163 nan 8.380 nan 0.000 0.448 452 D N -0.542 119.872 120.400 0.023 0.000 2.340 452 D HA 0.057 4.696 4.640 -0.001 0.000 0.220 452 D C 1.077 177.365 176.300 -0.021 0.000 1.039 452 D CA 0.267 54.272 54.000 0.008 0.000 0.866 452 D CB 0.412 41.222 40.800 0.017 0.000 0.913 452 D HN 0.411 nan 8.370 nan 0.000 0.523 453 L N -0.147 121.050 121.223 -0.043 0.000 2.590 453 L HA 0.127 4.466 4.340 -0.001 0.000 0.227 453 L C 2.233 179.091 176.870 -0.020 0.000 1.099 453 L CA 0.012 54.788 54.840 -0.106 0.000 0.872 453 L CB 0.094 41.999 42.059 -0.257 0.000 1.088 453 L HN -0.058 nan 8.230 nan 0.000 0.479 454 L N 0.622 121.851 121.223 0.009 0.000 1.976 454 L HA -0.201 4.138 4.340 -0.001 0.000 0.223 454 L C 1.795 178.685 176.870 0.034 0.000 1.081 454 L CA 1.747 56.603 54.840 0.028 0.000 0.784 454 L CB -1.184 40.890 42.059 0.025 0.000 0.896 454 L HN 0.384 nan 8.230 nan 0.000 0.438 455 G N 0.693 109.510 108.800 0.028 0.000 3.455 455 G HA2 0.430 4.390 3.960 -0.001 0.000 0.250 455 G HA3 0.430 4.390 3.960 -0.001 0.000 0.250 455 G C -0.087 174.837 174.900 0.041 0.000 1.071 455 G CA -0.244 44.875 45.100 0.032 0.000 1.812 455 G HN 0.040 nan 8.290 nan 0.000 0.643 456 L N 0.605 121.862 121.223 0.056 0.000 2.354 456 L HA 0.588 4.928 4.340 -0.001 0.000 0.269 456 L C -1.132 175.792 176.870 0.090 0.000 1.005 456 L CA -1.172 53.715 54.840 0.079 0.000 0.819 456 L CB 2.470 44.594 42.059 0.108 0.000 1.311 456 L HN 0.307 nan 8.230 nan 0.000 0.423 457 D N -0.307 120.146 120.400 0.089 0.000 2.934 457 D HA 0.328 4.967 4.640 -0.001 0.000 0.230 457 D C 0.334 176.686 176.300 0.087 0.000 1.204 457 D CA -0.608 53.438 54.000 0.077 0.000 0.873 457 D CB 1.659 42.490 40.800 0.052 0.000 1.645 457 D HN 0.601 nan 8.370 nan 0.000 0.502 458 G N 1.422 110.274 108.800 0.088 0.000 2.382 458 G HA2 0.147 4.106 3.960 -0.001 0.000 0.285 458 G HA3 0.147 4.106 3.960 -0.001 0.000 0.285 458 G C -0.476 174.459 174.900 0.057 0.000 0.597 458 G CA 0.324 45.480 45.100 0.093 0.000 2.088 458 G HN 0.682 nan 8.290 nan 0.000 0.541 459 D N 1.078 121.510 120.400 0.055 0.000 2.476 459 D HA 0.392 5.031 4.640 -0.001 0.000 0.251 459 D C -1.298 175.009 176.300 0.011 0.000 1.291 459 D CA -1.819 52.196 54.000 0.025 0.000 0.939 459 D CB 1.914 42.730 40.800 0.026 0.000 1.221 459 D HN -0.002 nan 8.370 nan 0.000 0.567 460 P HA -0.245 nan 4.420 nan 0.000 0.207 460 P C 1.523 178.814 177.300 -0.016 0.000 1.115 460 P CA 0.572 63.648 63.100 -0.039 0.000 0.956 460 P CB 0.118 31.788 31.700 -0.050 0.000 0.774 461 L N -0.954 120.260 121.223 -0.015 0.000 2.034 461 L HA -0.243 4.097 4.340 -0.001 0.000 0.217 461 L C 2.563 179.436 176.870 0.006 0.000 1.077 461 L CA 2.045 56.880 54.840 -0.008 0.000 0.769 461 L CB -1.244 40.810 42.059 -0.009 0.000 0.890 461 L HN -0.091 nan 8.230 nan 0.000 0.435 462 R N 0.022 120.531 120.500 0.014 0.000 2.073 462 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 462 R C 2.227 178.549 176.300 0.037 0.000 1.134 462 R CA 2.133 58.248 56.100 0.025 0.000 0.952 462 R CB -0.839 29.478 30.300 0.029 0.000 0.850 462 R HN 0.599 nan 8.270 nan 0.000 0.433 463 E N 0.679 120.910 120.200 0.051 0.000 2.038 463 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 463 E C 1.583 178.220 176.600 0.062 0.000 1.000 463 E CA 1.741 58.188 56.400 0.079 0.000 0.803 463 E CB -0.213 29.562 29.700 0.124 0.000 0.750 463 E HN 0.562 nan 8.360 nan 0.000 0.448 464 R N 0.559 121.083 120.500 0.040 0.000 2.369 464 R HA -0.100 4.239 4.340 -0.001 0.000 0.200 464 R C 1.945 178.260 176.300 0.025 0.000 1.046 464 R CA 1.100 57.219 56.100 0.030 0.000 1.057 464 R CB -0.179 30.124 30.300 0.005 0.000 0.888 464 R HN 0.300 nan 8.270 nan 0.000 0.474 465 Q N 0.326 120.143 119.800 0.027 0.000 2.349 465 Q HA 0.003 4.342 4.340 -0.001 0.000 0.209 465 Q C 1.786 177.802 176.000 0.028 0.000 0.920 465 Q CA 0.339 56.155 55.803 0.022 0.000 0.901 465 Q CB 0.161 28.910 28.738 0.019 0.000 1.021 465 Q HN 0.378 nan 8.270 nan 0.000 0.519 466 M N 0.237 119.858 119.600 0.034 0.000 2.492 466 M HA 0.144 4.623 4.480 -0.001 0.000 0.262 466 M C 1.660 177.985 176.300 0.041 0.000 1.090 466 M CA 1.160 56.480 55.300 0.034 0.000 1.110 466 M CB -0.096 32.523 32.600 0.031 0.000 1.407 466 M HN 0.260 nan 8.290 nan 0.000 0.470 467 A N 0.067 122.917 122.820 0.049 0.000 1.908 467 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 467 A C 1.131 178.746 177.584 0.052 0.000 1.181 467 A CA 1.417 53.491 52.037 0.061 0.000 0.627 467 A CB -0.821 18.216 19.000 0.063 0.000 0.818 467 A HN 0.633 nan 8.150 nan 0.000 0.445 468 E N -1.933 118.291 120.200 0.040 0.000 2.397 468 E HA 0.266 4.615 4.350 -0.001 0.000 0.254 468 E C 0.791 177.412 176.600 0.035 0.000 1.231 468 E CA -0.149 56.272 56.400 0.035 0.000 0.954 468 E CB 0.419 30.134 29.700 0.026 0.000 1.024 468 E HN 0.252 nan 8.360 nan 0.000 0.481 469 K N -0.022 120.397 120.400 0.032 0.000 6.796 469 K HA -0.333 3.986 4.320 -0.001 0.000 0.469 469 K C 1.463 178.085 176.600 0.036 0.000 0.368 469 K CA 2.308 58.613 56.287 0.030 0.000 1.945 469 K CB -1.144 31.372 32.500 0.026 0.000 0.693 469 K HN 0.664 nan 8.250 nan 0.000 0.773 470 Q N 0.213 120.039 119.800 0.042 0.000 2.046 470 Q HA -0.066 4.273 4.340 -0.001 0.000 0.200 470 Q C 2.114 178.149 176.000 0.057 0.000 0.975 470 Q CA 1.548 57.381 55.803 0.051 0.000 0.836 470 Q CB -0.105 28.668 28.738 0.057 0.000 0.896 470 Q HN 0.432 nan 8.270 nan 0.000 0.428 471 L N 0.458 121.716 121.223 0.058 0.000 2.456 471 L HA -0.039 4.301 4.340 -0.001 0.000 0.224 471 L C 1.741 178.643 176.870 0.052 0.000 1.148 471 L CA 1.356 56.232 54.840 0.060 0.000 0.825 471 L CB -0.417 41.678 42.059 0.059 0.000 0.937 471 L HN 0.074 nan 8.230 nan 0.000 0.450 472 A N -1.304 121.543 122.820 0.045 0.000 2.095 472 A HA 0.345 4.664 4.320 -0.001 0.000 0.212 472 A C 2.176 179.784 177.584 0.040 0.000 1.162 472 A CA 0.626 52.687 52.037 0.040 0.000 0.753 472 A CB -0.486 18.533 19.000 0.033 0.000 0.840 472 A HN 0.375 nan 8.150 nan 0.000 0.468 473 A N -0.547 122.298 122.820 0.042 0.000 2.235 473 A HA 0.347 4.667 4.320 -0.001 0.000 0.208 473 A C 1.717 179.330 177.584 0.048 0.000 1.172 473 A CA 0.395 52.457 52.037 0.041 0.000 0.786 473 A CB -0.477 18.548 19.000 0.041 0.000 0.804 473 A HN 0.450 nan 8.150 nan 0.000 0.479 474 L N -1.548 119.708 121.223 0.054 0.000 2.202 474 L HA 0.061 4.401 4.340 -0.001 0.000 0.205 474 L C 2.697 179.604 176.870 0.062 0.000 1.083 474 L CA 0.765 55.642 54.840 0.062 0.000 0.790 474 L CB -0.473 41.626 42.059 0.066 0.000 0.942 474 L HN 0.451 nan 8.230 nan 0.000 0.452 475 G N 0.257 109.089 108.800 0.054 0.000 2.485 475 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.221 475 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.221 475 G C 0.906 175.835 174.900 0.048 0.000 1.115 475 G CA 1.171 46.303 45.100 0.053 0.000 0.751 475 G HN 0.368 nan 8.290 nan 0.000 0.567 476 D N 0.400 120.824 120.400 0.040 0.000 2.178 476 D HA -0.078 4.561 4.640 -0.001 0.000 0.201 476 D C 2.369 178.685 176.300 0.027 0.000 0.980 476 D CA 0.783 54.799 54.000 0.027 0.000 0.842 476 D CB -0.055 40.757 40.800 0.020 0.000 0.948 476 D HN 0.501 nan 8.370 nan 0.000 0.472 477 I N -0.482 120.116 120.570 0.046 0.000 2.731 477 I HA -0.030 4.139 4.170 -0.001 0.000 0.260 477 I C 2.036 178.219 176.117 0.111 0.000 1.138 477 I CA 0.189 61.519 61.300 0.051 0.000 1.461 477 I CB -0.098 37.944 38.000 0.071 0.000 1.128 477 I HN -0.052 nan 8.210 nan 0.000 0.438 478 L N 1.164 122.471 121.223 0.141 0.000 1.970 478 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 478 L C 2.909 179.888 176.870 0.181 0.000 1.071 478 L CA 2.040 57.000 54.840 0.201 0.000 0.751 478 L CB -0.847 41.284 42.059 0.119 0.000 0.889 478 L HN 0.385 nan 8.230 nan 0.000 0.432 479 S N 0.640 116.399 115.700 0.099 0.000 2.444 479 S HA -0.256 4.214 4.470 -0.001 0.000 0.244 479 S C 1.461 176.092 174.600 0.052 0.000 1.025 479 S CA 1.628 59.869 58.200 0.069 0.000 0.995 479 S CB -0.721 62.503 63.200 0.040 0.000 0.781 479 S HN 0.609 nan 8.310 nan 0.000 0.496 480 K N -0.560 119.854 120.400 0.023 0.000 2.708 480 K HA 0.252 4.572 4.320 -0.001 0.000 0.219 480 K C -1.054 175.471 176.600 -0.125 0.000 1.068 480 K CA -0.559 55.691 56.287 -0.062 0.000 1.212 480 K CB -0.220 32.209 32.500 -0.120 0.000 0.978 480 K HN 0.368 nan 8.250 nan 0.000 0.475 481 Y N 1.203 121.500 120.300 -0.005 0.000 2.477 481 Y HA 0.216 4.766 4.550 -0.000 0.000 0.347 481 Y C 0.057 175.953 175.900 -0.007 0.000 0.981 481 Y CA -1.348 56.747 58.100 -0.008 0.000 1.033 481 Y CB 1.563 40.019 38.460 -0.006 0.000 1.245 481 Y HN 0.083 nan 8.280 nan 0.000 0.455 482 E N 1.552 121.873 120.200 0.202 0.000 2.442 482 E HA -0.064 4.285 4.350 -0.001 0.000 0.260 482 E C 0.813 177.456 176.600 0.071 0.000 1.148 482 E CA 0.091 56.549 56.400 0.097 0.000 0.976 482 E CB 0.689 30.431 29.700 0.069 0.000 0.967 482 E HN 0.679 nan 8.360 nan 0.000 0.454 483 E N 1.210 121.432 120.200 0.037 0.000 2.153 483 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 483 E C 1.006 177.602 176.600 -0.008 0.000 0.988 483 E CA 1.258 57.668 56.400 0.017 0.000 0.811 483 E CB -0.019 29.686 29.700 0.010 0.000 0.746 483 E HN 0.484 nan 8.360 nan 0.000 0.466 484 D N -1.099 119.291 120.400 -0.017 0.000 2.371 484 D HA -0.095 4.544 4.640 -0.001 0.000 0.221 484 D C 1.643 177.900 176.300 -0.072 0.000 0.986 484 D CA 0.597 54.570 54.000 -0.044 0.000 0.899 484 D CB -0.120 40.654 40.800 -0.042 0.000 0.902 484 D HN 0.070 nan 8.370 nan 0.000 0.530 485 R N -0.275 120.183 120.500 -0.069 0.000 2.243 485 R HA 0.118 4.457 4.340 -0.001 0.000 0.193 485 R C 2.205 178.396 176.300 -0.182 0.000 0.933 485 R CA 0.823 56.834 56.100 -0.149 0.000 1.105 485 R CB -0.006 30.189 30.300 -0.176 0.000 1.169 485 R HN 0.238 nan 8.270 nan 0.000 0.599 486 S N 1.210 116.855 115.700 -0.091 0.000 2.383 486 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 486 S C 2.172 176.762 174.600 -0.015 0.000 1.026 486 S CA 0.977 59.152 58.200 -0.041 0.000 0.981 486 S CB -0.107 63.137 63.200 0.073 0.000 0.818 486 S HN 0.304 nan 8.310 nan 0.000 0.472 487 A N 3.785 126.598 122.820 -0.012 0.000 1.835 487 A HA 0.047 4.366 4.320 -0.001 0.000 0.215 487 A C 0.601 178.205 177.584 0.033 0.000 1.199 487 A CA 1.545 53.588 52.037 0.010 0.000 0.615 487 A CB -1.818 17.174 19.000 -0.014 0.000 0.838 487 A HN 0.604 nan 8.150 nan 0.000 0.444 488 P HA -0.203 nan 4.420 nan 0.000 0.216 488 P C 1.744 179.104 177.300 0.100 0.000 1.150 488 P CA 1.594 64.702 63.100 0.012 0.000 0.837 488 P CB -0.278 31.337 31.700 -0.141 0.000 0.786 489 M N -0.169 119.434 119.600 0.005 0.000 2.065 489 M HA -0.209 4.271 4.480 -0.001 0.000 0.259 489 M C 2.189 178.533 176.300 0.074 0.000 1.071 489 M CA 2.407 57.717 55.300 0.016 0.000 1.109 489 M CB -1.138 31.408 32.600 -0.091 0.000 1.313 489 M HN -0.083 nan 8.290 nan 0.000 0.408 490 D N -0.019 120.425 120.400 0.074 0.000 2.158 490 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 490 D C 1.682 178.053 176.300 0.118 0.000 0.995 490 D CA 1.330 55.383 54.000 0.088 0.000 0.846 490 D CB -0.142 40.709 40.800 0.085 0.000 0.941 490 D HN 0.309 nan 8.370 nan 0.000 0.456 491 F N 0.894 120.862 119.950 0.030 0.000 2.095 491 F HA -0.111 4.415 4.527 -0.001 0.000 0.298 491 F C 2.098 177.953 175.800 0.091 0.000 1.104 491 F CA 1.906 59.934 58.000 0.047 0.000 1.232 491 F CB -0.772 38.240 39.000 0.020 0.000 0.987 491 F HN 0.020 nan 8.300 nan 0.000 0.475 492 A N 0.243 123.055 122.820 -0.014 0.000 1.858 492 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 492 A C 2.322 179.893 177.584 -0.021 0.000 1.190 492 A CA 2.235 54.259 52.037 -0.021 0.000 0.617 492 A CB -1.461 17.707 19.000 0.280 0.000 0.827 492 A HN 0.296 nan 8.150 nan 0.000 0.443 493 V N 1.365 121.302 119.914 0.038 0.000 2.252 493 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 493 V C 2.257 178.391 176.094 0.067 0.000 1.056 493 V CA 2.276 64.619 62.300 0.071 0.000 1.022 493 V CB -1.098 30.767 31.823 0.070 0.000 0.641 493 V HN 0.587 nan 8.190 nan 0.000 0.445 494 N N -0.106 118.598 118.700 0.006 0.000 2.244 494 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 494 N C 1.873 177.353 175.510 -0.050 0.000 1.016 494 N CA 1.751 54.798 53.050 -0.006 0.000 0.866 494 N CB -0.654 37.831 38.487 -0.004 0.000 0.980 494 N HN 0.488 nan 8.380 nan 0.000 0.430 495 T N 0.800 115.256 114.554 -0.163 0.000 2.684 495 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 495 T C 1.603 176.291 174.700 -0.021 0.000 1.036 495 T CA 0.903 62.894 62.100 -0.183 0.000 1.148 495 T CB -0.351 68.272 68.868 -0.408 0.000 0.863 495 T HN 0.217 nan 8.240 nan 0.000 0.436 496 F N 1.014 120.920 119.950 -0.073 0.000 2.187 496 F HA 0.068 4.594 4.527 -0.001 0.000 0.295 496 F C 2.166 177.997 175.800 0.051 0.000 1.091 496 F CA 0.797 58.794 58.000 -0.005 0.000 1.308 496 F CB -0.234 38.762 39.000 -0.007 0.000 1.030 496 F HN -0.039 nan 8.300 nan 0.000 0.487 497 M N -0.401 119.264 119.600 0.109 0.000 2.108 497 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 497 M C 2.596 178.855 176.300 -0.067 0.000 1.066 497 M CA 1.682 57.006 55.300 0.040 0.000 1.107 497 M CB -1.721 30.932 32.600 0.089 0.000 1.356 497 M HN 0.279 nan 8.290 nan 0.000 0.406 498 S N -0.571 115.099 115.700 -0.050 0.000 2.368 498 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 498 S C 2.014 176.554 174.600 -0.101 0.000 1.030 498 S CA 1.276 59.441 58.200 -0.057 0.000 0.999 498 S CB -0.497 62.685 63.200 -0.030 0.000 0.844 498 S HN 0.540 nan 8.310 nan 0.000 0.459 499 H N 0.349 119.276 119.070 -0.239 0.000 2.524 499 H HA 0.204 4.760 4.556 -0.001 0.000 0.282 499 H C 1.705 176.823 175.328 -0.350 0.000 1.016 499 H CA 1.202 57.079 56.048 -0.284 0.000 1.270 499 H CB -0.189 29.372 29.762 -0.334 0.000 1.394 499 H HN 0.504 nan 8.280 nan 0.000 0.568 500 A N -0.144 122.461 122.820 -0.357 0.000 2.238 500 A HA 0.299 4.618 4.320 -0.001 0.000 0.210 500 A C 1.297 178.768 177.584 -0.189 0.000 1.179 500 A CA 0.682 52.535 52.037 -0.307 0.000 0.827 500 A CB -0.179 18.653 19.000 -0.281 0.000 0.856 500 A HN 0.504 nan 8.150 nan 0.000 0.488 501 G N 0.106 108.805 108.800 -0.167 0.000 2.623 501 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.281 501 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.281 501 G C -0.403 174.460 174.900 -0.061 0.000 1.087 501 G CA 0.268 45.301 45.100 -0.111 0.000 1.244 501 G HN 0.314 nan 8.290 nan 0.000 0.544 502 I N 0.000 120.546 120.570 -0.040 0.000 2.984 502 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 502 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 502 I CB 0.000 38.008 38.000 0.014 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494